[CP2K-user] [CP2K:18776] Random error with refraj
Peter Yang
ptryng123 at gmail.com
Fri May 5 17:59:48 UTC 2023
Hello Cp2k Users,
I have a problem with the refraj in calculating the electronic density
where the job simply fails for no apparent reason around 7 hours in.
1) Is there a solution to this random failing
2) Can I simply restart the calculation where it left off
Thanks
Peter Yang
(files are attached)
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DBCSR| CPU Multiplication driver XSMM
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Maximum elements for images UNLIMITED
DBCSR| Multiplicative factor virtual images 1
DBCSR| Use multiplication densification T
DBCSR| Multiplication size stacks 3
DBCSR| Use memory pool for CPU allocation F
DBCSR| Number of 3D layers SINGLE
DBCSR| Use MPI memory allocation F
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
DBCSR| MPI: My node id 0
DBCSR| MPI: Number of nodes 64
DBCSR| OMP: Current number of threads 1
DBCSR| OMP: Max number of threads 1
DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00
**** **** ****** ** PROGRAM STARTED AT 2023-05-04 17:06:56.109
***** ** *** *** ** PROGRAM STARTED ON cdr2122.int.cedar.computecanad
** **** ****** PROGRAM STARTED BY petery
***** ** ** ** ** PROGRAM PROCESS ID 154313
**** ** ******* ** PROGRAM STARTED IN /scratch/petery/bulkcyano/ff
CP2K| version string: CP2K version 9.1
CP2K| source code revision number: git:d8d7100
CP2K| cp2kflags: omp libint fftw3 libxc parallel mpi3 scalapack xsmm plumed2
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Thu 20 Jan 2022 10:16:54 PM UTC
CP2K| Program compiled on build-node.computecanada.ca
CP2K| Program compiled for Linux-x86-64-gofbf
CP2K| Data directory path /cvmfs/soft.computecanada.ca/easybuild/software/20
CP2K| Input file name inputforcp2k.txt
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_MOLOPT
GLOBAL| Potential file name POTENTIAL
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name ybulk
GLOBAL| Run type MD
GLOBAL| FFT library FFTW3
GLOBAL| Diagonalization library ScaLAPACK
GLOBAL| Orthonormality check for eigenvectors DISABLED
GLOBAL| Matrix multiplication library ScaLAPACK
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Grid backend AUTO
GLOBAL| Global print level LOW
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 64
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE) default
GLOBAL| CPU model name Intel(R) Xeon(R) Platinum 8260 CPU @ 2.40GHz
GLOBAL| CPUID 1003
GLOBAL| Compiled for CPUID 1002
*** HINT in environment.F:869 :: The compiler target flags (x86_avx2) ***
*** used to build this binary cannot exploit all extensions of this CPU ***
*** model (x86_avx512). Consider compiler target flags as part of FCFLAGS ***
*** and CFLAGS (ARCH file). ***
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 196629096 196629096 196629100 196629099
MEMORY| MemFree 172226348 171424432 172226348 171624911
MEMORY| Buffers 0 0 0 0
MEMORY| Cached 16343640 13365412 16343640 14109969
MEMORY| Slab 1726904 1258552 1726904 1375640
MEMORY| SReclaimable 727808 448768 727808 518528
MEMORY| MemLikelyFree 189297796 185238612 189297796 186253408
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000-2021) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
*******************************************************************************
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 4
- Atoms: 665
- Shell sets: 665
- Shells: 2447
- Primitive Cartesian functions: 3325
- Cartesian basis functions: 5359
- Spherical basis functions: 5133
Maximum angular momentum of- Orbital basis functions: 2
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 0
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 15
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-06
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
--------------------------------------------------------
Outer loop SCF in use
No variables optimised in outer loop
eps_scf 1.00E-06
max_scf 20
No outer loop optimization
step_size 5.00E-01
MD_PAR| Molecular dynamics protocol (MD input parameters)
MD_PAR| Ensemble type REFTRAJ
MD_PAR| Number of time steps 2000
MD_PAR| Time step [fs] 0.500000
MD_PAR| Temperature [K] 300.000000
MD_PAR| Temperature tolerance [K] 0.000000
MD_PAR| Print MD information every 1 step(s)
MD_PAR| File type Print frequency [steps] File names
MD_PAR| Coordinates 1 ybulk-pos-1.xyz
MD_PAR| Velocities 1 ybulk-vel-1.xyz
MD_PAR| Energies 1 ybulk-1.ener
MD_PAR| Dump 0 ybulk-1.restart
ROT| Rotational analysis information
ROT| Principal axes and moments of inertia [a.u.]
ROT| 1 2 3
ROT| Eigenvalues 1.48962372231E+09 1.53984325753E+09 1.61776076047E+09
ROT| x 0.641195947588 0.209895469765 -0.738113574302
ROT| y -0.714427172548 0.514382885624 -0.474345930839
ROT| z 0.280109928283 0.831477082516 0.479775248765
ROT| Number of rotovibrational vectors 6
DOF| Calculation of degrees of freedom
DOF| Number of atoms 665
DOF| Number of intramolecular constraints 0
DOF| Number of intermolecular constraints 0
DOF| Invariants (translations + rotations) 3
DOF| Degrees of freedom 1992
DOF| Restraints information
DOF| Number of intramolecular restraints 0
DOF| Number of intermolecular restraints 0
MD_VEL| Velocities initialization
MD_VEL| Initial temperature [K] 300.000000
MD_VEL| COM velocity -0.0000000000 0.0000000000 0.0000000000
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.4 0.00829631 -3657.0827265746 -3.66E+03
2 OT DIIS 0.15E+00 1.4 0.00608083 -3696.8388533525 -3.98E+01
3 OT DIIS 0.15E+00 1.4 0.00425787 -3734.4880841705 -3.76E+01
4 OT DIIS 0.15E+00 1.4 0.00331230 -3752.1269503880 -1.76E+01
5 OT DIIS 0.15E+00 1.4 0.00252017 -3766.6330640642 -1.45E+01
6 OT DIIS 0.15E+00 1.4 0.00200041 -3776.7392655809 -1.01E+01
7 OT DIIS 0.15E+00 1.4 0.00149488 -3785.3207763898 -8.58E+00
8 OT DIIS 0.15E+00 1.4 0.00118356 -3789.8504886147 -4.53E+00
9 OT DIIS 0.15E+00 1.4 0.00089441 -3793.4671987920 -3.62E+00
10 OT DIIS 0.15E+00 1.4 0.00083351 -3794.4630218926 -9.96E-01
11 OT DIIS 0.15E+00 1.4 0.00065418 -3796.0962242923 -1.63E+00
12 OT DIIS 0.15E+00 1.4 0.00051731 -3797.1770717882 -1.08E+00
13 OT DIIS 0.15E+00 1.4 0.00042016 -3797.9682432561 -7.91E-01
14 OT DIIS 0.15E+00 1.4 0.00033914 -3798.4080260243 -4.40E-01
15 OT DIIS 0.15E+00 1.4 0.00026990 -3798.8225509312 -4.15E-01
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000000293 -0.0000000293
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000299
Total charge density g-space grids: -0.0000000299
Overlap energy of the core charge distribution: 0.00001506034861
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.19027478451744
Hartree energy: 4109.15469732556994
Exchange-correlation energy: -927.69345371967404
Total energy: -3798.82255093121603
outer SCF iter = 1 RMS gradient = 0.27E-03 energy = -3798.8225509312
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00036684 -3799.0357540815 -2.13E-01
2 OT DIIS 0.15E+00 1.4 0.00031509 -3799.1209794084 -8.52E-02
3 OT DIIS 0.15E+00 1.4 0.00021026 -3799.3134901667 -1.93E-01
4 OT DIIS 0.15E+00 1.4 0.00014277 -3799.4300322624 -1.17E-01
5 OT DIIS 0.15E+00 1.4 0.00011589 -3799.4859570020 -5.59E-02
6 OT SD 0.15E+00 1.4 0.00011183 -3799.5120210169 -2.61E-02
7 OT SD 0.15E+00 1.4 0.00011285 -3799.5206216262 -8.60E-03
8 OT SD 0.15E+00 1.4 0.00011443 -3799.5294043665 -8.78E-03
9 OT SD 0.15E+00 1.4 0.00011635 -3799.5384486045 -9.04E-03
10 OT SD 0.15E+00 1.4 0.00011850 -3799.5478071838 -9.36E-03
11 OT SD 0.15E+00 1.4 0.00012081 -3799.5575208439 -9.71E-03
12 OT DIIS 0.15E+00 1.4 0.00012324 -3799.5676215933 -1.01E-02
13 OT SD 0.15E+00 1.4 0.00018302 -3799.5684815369 -8.60E-04
14 OT SD 0.15E+00 1.4 0.00017321 -3799.5905056461 -2.20E-02
15 OT SD 0.15E+00 1.4 0.00017227 -3799.6109678847 -2.05E-02
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000000289 -0.0000000289
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000296
Total charge density g-space grids: -0.0000000296
Overlap energy of the core charge distribution: 0.00001506034861
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.75743715766339
Hartree energy: 4107.32370751372218
Exchange-correlation energy: -928.21804323441984
Total energy: -3799.61096788466466
outer SCF iter = 2 RMS gradient = 0.17E-03 energy = -3799.6109678847
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00018278 -3799.6312975333 -2.03E-02
2 OT DIIS 0.15E+00 1.3 0.00018140 -3799.6540838158 -2.28E-02
3 OT DIIS 0.15E+00 1.4 0.00017941 -3799.6895080156 -3.54E-02
4 OT DIIS 0.15E+00 1.4 0.00015652 -3799.8520301583 -1.63E-01
5 OT SD 0.15E+00 1.4 0.00012295 -3799.9185755426 -6.65E-02
6 OT DIIS 0.15E+00 1.4 0.00011199 -3799.9284121992 -9.84E-03
7 OT DIIS 0.15E+00 1.4 0.00012602 -3799.9467753700 -1.84E-02
8 OT DIIS 0.15E+00 1.4 0.00004617 -3799.9973722251 -5.06E-02
9 OT DIIS 0.15E+00 1.4 0.00003567 -3800.0003273771 -2.96E-03
10 OT DIIS 0.15E+00 1.4 0.00002354 -3800.0040736457 -3.75E-03
11 OT DIIS 0.15E+00 1.4 0.00001581 -3800.0054208053 -1.35E-03
12 OT DIIS 0.15E+00 1.4 0.00001125 -3800.0060740265 -6.53E-04
13 OT DIIS 0.15E+00 1.4 0.00000798 -3800.0064596026 -3.86E-04
14 OT DIIS 0.15E+00 1.4 0.00000550 -3800.0066633494 -2.04E-04
15 OT DIIS 0.15E+00 1.4 0.00000431 -3800.0067180870 -5.47E-05
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000000292 -0.0000000292
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000298
Total charge density g-space grids: -0.0000000298
Overlap energy of the core charge distribution: 0.00001506034861
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.66585608007426
Hartree energy: 4107.14924939330103
Exchange-correlation energy: -928.34775423871179
Total energy: -3800.00671808696643
outer SCF iter = 3 RMS gradient = 0.43E-05 energy = -3800.0067180870
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000408 -3800.0067717612 -5.37E-05
2 OT DIIS 0.15E+00 1.3 0.00000349 -3800.0067823065 -1.05E-05
3 OT DIIS 0.15E+00 1.3 0.00000224 -3800.0068074075 -2.51E-05
4 OT DIIS 0.15E+00 1.3 0.00000139 -3800.0068229777 -1.56E-05
5 OT DIIS 0.15E+00 1.3 0.00000093 -3800.0068289006 -5.92E-06
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -1780.0000000287 -0.0000000287
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000293
Total charge density g-space grids: -0.0000000293
Overlap energy of the core charge distribution: 0.00001506034861
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.66759094187501
Hartree energy: 4107.14768970194746
Exchange-correlation energy: -928.34804022280719
Total energy: -3800.00682890061398
outer SCF iter = 4 RMS gradient = 0.93E-06 energy = -3800.0068289006
outer SCF loop converged in 4 iterations or 50 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.006828900613982
MD_INI| MD initialization
MD_INI| Potential energy [hartree] -0.380000682890E+04
MD_INI| Cell volume [bohr^3] 5.809252098519E+04
MD_INI| Cell volume [ang^3] 8.608423348000E+03
MD_INI| Cell lengths [bohr] 3.80023925E+01 3.99866050E+01 3.82291597E+01
MD_INI| Cell lengths [ang] 2.01100000E+01 2.11600000E+01 2.02300000E+01
MD_INI| Cell angles [deg] 9.00000000E+01 9.00000000E+01 9.00000000E+01
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00078989 -3799.2957122544 -3.80E+03
2 OT DIIS 0.15E+00 1.3 0.00049379 -3799.6373423230 -3.42E-01
3 OT DIIS 0.15E+00 1.3 0.00023333 -3799.8728582372 -2.36E-01
4 OT DIIS 0.15E+00 1.3 0.00013319 -3799.9456289196 -7.28E-02
5 OT DIIS 0.15E+00 1.3 0.00007197 -3799.9773339812 -3.17E-02
6 OT DIIS 0.15E+00 1.3 0.00003771 -3799.9875910310 -1.03E-02
7 OT DIIS 0.15E+00 1.3 0.00001910 -3799.9903453382 -2.75E-03
8 OT DIIS 0.15E+00 1.3 0.00001053 -3799.9909987884 -6.53E-04
9 OT DIIS 0.15E+00 1.3 0.00000620 -3799.9911873705 -1.89E-04
10 OT DIIS 0.15E+00 1.3 0.00000344 -3799.9912604193 -7.30E-05
11 OT DIIS 0.15E+00 1.3 0.00000212 -3799.9912823177 -2.19E-05
12 OT DIIS 0.15E+00 1.3 0.00000140 -3799.9912905793 -8.26E-06
13 OT DIIS 0.15E+00 1.3 0.00000099 -3799.9912941125 -3.53E-06
*** SCF run converged in 13 steps ***
Electronic density on regular grids: -1780.0000001307 -0.0000001307
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001313
Total charge density g-space grids: -0.0000001313
Overlap energy of the core charge distribution: 0.00001414521425
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.96695339722100
Hartree energy: 4106.95377536070373
Exchange-correlation energy: -928.43795263364791
Total energy: -3799.99129411248668
outer SCF iter = 1 RMS gradient = 0.99E-06 energy = -3799.9912941125
outer SCF loop converged in 1 iterations or 13 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.991294112486685
MD| ***************************************************************************
MD| Step number 20828
MD| Time [fs] 10414.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 19.489520 19.489520
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999129411E+04 -0.379999129411E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00116900 -3798.6558599453 -3.80E+03
2 OT DIIS 0.15E+00 1.3 0.00068423 -3799.3869307014 -7.31E-01
3 OT DIIS 0.15E+00 1.3 0.00027938 -3799.8015929868 -4.15E-01
4 OT DIIS 0.15E+00 1.3 0.00015708 -3799.8940816470 -9.25E-02
5 OT DIIS 0.15E+00 1.3 0.00008668 -3799.9343926081 -4.03E-02
6 OT DIIS 0.15E+00 1.3 0.00004404 -3799.9488954100 -1.45E-02
7 OT DIIS 0.15E+00 1.3 0.00002433 -3799.9523460516 -3.45E-03
8 OT DIIS 0.15E+00 1.3 0.00001322 -3799.9534200445 -1.07E-03
9 OT DIIS 0.15E+00 1.3 0.00000705 -3799.9537402953 -3.20E-04
10 OT DIIS 0.15E+00 1.3 0.00000380 -3799.9538326903 -9.24E-05
11 OT DIIS 0.15E+00 1.3 0.00000236 -3799.9538567675 -2.41E-05
12 OT DIIS 0.15E+00 1.3 0.00000142 -3799.9538666686 -9.90E-06
13 OT DIIS 0.15E+00 1.3 0.00000082 -3799.9538703080 -3.64E-06
*** SCF run converged in 13 steps ***
Electronic density on regular grids: -1779.9999999932 0.0000000068
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000062
Total charge density g-space grids: 0.0000000062
Overlap energy of the core charge distribution: 0.00001145248817
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.17402185136280
Hartree energy: 4107.53861370671621
Exchange-correlation energy: -928.19243293662419
Total energy: -3799.95387030803568
outer SCF iter = 1 RMS gradient = 0.82E-06 energy = -3799.9538703080
outer SCF loop converged in 1 iterations or 13 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.953870308035675
MD| ***************************************************************************
MD| Step number 20836
MD| Time [fs] 10418.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 19.836010 19.528019
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379995387031E+04 -0.379998713591E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00165748 -3797.4428079735 -3.80E+03
2 OT DIIS 0.15E+00 1.3 0.00096406 -3798.9097931493 -1.47E+00
3 OT DIIS 0.15E+00 1.3 0.00038445 -3799.7257011670 -8.16E-01
4 OT DIIS 0.15E+00 1.3 0.00021633 -3799.8979547506 -1.72E-01
5 OT DIIS 0.15E+00 1.3 0.00012111 -3799.9727478911 -7.48E-02
6 OT DIIS 0.15E+00 1.3 0.00006199 -3800.0006918648 -2.79E-02
7 OT DIIS 0.15E+00 1.3 0.00003480 -3800.0074473217 -6.76E-03
8 OT DIIS 0.15E+00 1.4 0.00001865 -3800.0096594310 -2.21E-03
9 OT DIIS 0.15E+00 1.4 0.00000988 -3800.0103086892 -6.49E-04
10 OT DIIS 0.15E+00 1.4 0.00000547 -3800.0104910795 -1.82E-04
11 OT DIIS 0.15E+00 1.4 0.00000345 -3800.0105421014 -5.10E-05
12 OT DIIS 0.15E+00 1.4 0.00000220 -3800.0105638438 -2.17E-05
13 OT DIIS 0.15E+00 1.4 0.00000133 -3800.0105734567 -9.61E-06
14 OT DIIS 0.15E+00 1.4 0.00000094 -3800.0105767688 -3.31E-06
*** SCF run converged in 14 steps ***
Electronic density on regular grids: -1779.9999998882 0.0000001118
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001112
Total charge density g-space grids: 0.0000001112
Overlap energy of the core charge distribution: 0.00001551661715
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.02716058248689
Hartree energy: 4106.88607275052345
Exchange-correlation energy: -928.44974123646841
Total energy: -3800.01057676881965
outer SCF iter = 1 RMS gradient = 0.94E-06 energy = -3800.0105767688
outer SCF loop converged in 1 iterations or 14 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.010576768819647
MD| ***************************************************************************
MD| Step number 20844
MD| Time [fs] 10422.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 22.153475 19.682457
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001057677E+04 -0.379998851479E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00209670 -3795.9306029695 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00121677 -3798.2774039209 -2.35E+00
3 OT DIIS 0.15E+00 1.4 0.00048082 -3799.5718143202 -1.29E+00
4 OT DIIS 0.15E+00 1.4 0.00027122 -3799.8395198130 -2.68E-01
5 OT DIIS 0.15E+00 1.4 0.00015525 -3799.9539373609 -1.14E-01
6 OT DIIS 0.15E+00 1.4 0.00008006 -3799.9992462953 -4.53E-02
7 OT DIIS 0.15E+00 1.4 0.00004451 -3800.0105038758 -1.13E-02
8 OT DIIS 0.15E+00 1.4 0.00002348 -3800.0141059103 -3.60E-03
9 OT DIIS 0.15E+00 1.4 0.00001224 -3800.0151329795 -1.03E-03
10 OT DIIS 0.15E+00 1.4 0.00000772 -3800.0153718886 -2.39E-04
11 OT DIIS 0.15E+00 1.4 0.00000417 -3800.0154849325 -1.13E-04
12 OT DIIS 0.15E+00 1.4 0.00000269 -3800.0155138016 -2.89E-05
13 OT DIIS 0.15E+00 1.4 0.00000169 -3800.0155262440 -1.24E-05
14 OT DIIS 0.15E+00 1.4 0.00000116 -3800.0155305896 -4.35E-06
15 OT DIIS 0.15E+00 1.4 0.00000086 -3800.0155324976 -1.91E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000621 -0.0000000621
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000628
Total charge density g-space grids: -0.0000000628
Overlap energy of the core charge distribution: 0.00001381329274
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.70475196209145
Hartree energy: 4107.10054212747309
Exchange-correlation energy: -928.34675601850108
Total energy: -3800.01553249762128
outer SCF iter = 1 RMS gradient = 0.86E-06 energy = -3800.0155324976
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.015532497621280
MD| ***************************************************************************
MD| Step number 20852
MD| Time [fs] 10426.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.363662 19.909705
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001553250E+04 -0.379998959549E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00244739 -3794.4526543863 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141894 -3797.6492213854 -3.20E+00
3 OT DIIS 0.15E+00 1.4 0.00055853 -3799.4064974681 -1.76E+00
4 OT DIIS 0.15E+00 1.4 0.00031503 -3799.7657591535 -3.59E-01
5 OT DIIS 0.15E+00 1.4 0.00018249 -3799.9176799477 -1.52E-01
6 OT DIIS 0.15E+00 1.4 0.00009533 -3799.9797519415 -6.21E-02
7 OT DIIS 0.15E+00 1.4 0.00005269 -3799.9958600320 -1.61E-02
8 OT DIIS 0.15E+00 1.4 0.00002761 -3800.0009513826 -5.09E-03
9 OT DIIS 0.15E+00 1.4 0.00001435 -3800.0023780979 -1.43E-03
10 OT DIIS 0.15E+00 1.4 0.00000910 -3800.0027041055 -3.26E-04
11 OT DIIS 0.15E+00 1.4 0.00000486 -3800.0028616400 -1.58E-04
12 OT DIIS 0.15E+00 1.4 0.00000306 -3800.0029013966 -3.98E-05
13 OT DIIS 0.15E+00 1.4 0.00000186 -3800.0029174344 -1.60E-05
14 OT DIIS 0.15E+00 1.4 0.00000126 -3800.0029225027 -5.07E-06
15 OT DIIS 0.15E+00 1.4 0.00000092 -3800.0029246183 -2.12E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000605 -0.0000000605
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000611
Total charge density g-space grids: -0.0000000611
Overlap energy of the core charge distribution: 0.00001053191502
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.46468993844701
Hartree energy: 4107.28236706861844
Exchange-correlation energy: -928.27590777527644
Total energy: -3800.00292461827303
outer SCF iter = 1 RMS gradient = 0.92E-06 energy = -3800.0029246183
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.002924618273028
MD| ***************************************************************************
MD| Step number 20860
MD| Time [fs] 10430.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.643422 20.022848
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000292462E+04 -0.379998999941E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00235970 -3794.8016131347 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137025 -3797.7752234064 -2.97E+00
3 OT DIIS 0.15E+00 1.4 0.00053801 -3799.4169277881 -1.64E+00
4 OT DIIS 0.15E+00 1.4 0.00030307 -3799.7507364958 -3.34E-01
5 OT DIIS 0.15E+00 1.4 0.00017467 -3799.8922658283 -1.42E-01
6 OT DIIS 0.15E+00 1.4 0.00009073 -3799.9493530669 -5.71E-02
7 OT DIIS 0.15E+00 1.4 0.00005023 -3799.9638793331 -1.45E-02
8 OT DIIS 0.15E+00 1.4 0.00002648 -3799.9684702909 -4.59E-03
9 OT DIIS 0.15E+00 1.4 0.00001379 -3799.9697799094 -1.31E-03
10 OT DIIS 0.15E+00 1.4 0.00000872 -3799.9700823168 -3.02E-04
11 OT DIIS 0.15E+00 1.4 0.00000466 -3799.9702272120 -1.45E-04
12 OT DIIS 0.15E+00 1.4 0.00000293 -3799.9702640216 -3.68E-05
13 OT DIIS 0.15E+00 1.4 0.00000183 -3799.9702782125 -1.42E-05
14 OT DIIS 0.15E+00 1.4 0.00000122 -3799.9702832282 -5.02E-06
15 OT DIIS 0.15E+00 1.4 0.00000090 -3799.9702851996 -1.97E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001011 -0.0000001011
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001017
Total charge density g-space grids: -0.0000001017
Overlap energy of the core charge distribution: 0.00001350059864
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.16610096448585
Hartree energy: 4106.82245033584331
Exchange-correlation energy: -928.48476561854045
Total energy: -3799.97028519958985
outer SCF iter = 1 RMS gradient = 0.90E-06 energy = -3799.9702851996
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.970285199589853
MD| ***************************************************************************
MD| Step number 20868
MD| Time [fs] 10434.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 26.954923 20.191923
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997028520E+04 -0.379998951857E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00237777 -3794.6935952449 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137847 -3797.7117178254 -3.02E+00
3 OT DIIS 0.15E+00 1.4 0.00053912 -3799.3693617803 -1.66E+00
4 OT DIIS 0.15E+00 1.4 0.00030484 -3799.7036310079 -3.34E-01
5 OT DIIS 0.15E+00 1.4 0.00017693 -3799.8461399412 -1.43E-01
6 OT DIIS 0.15E+00 1.4 0.00009179 -3799.9048340791 -5.87E-02
7 OT DIIS 0.15E+00 1.4 0.00005057 -3799.9197302388 -1.49E-02
8 OT DIIS 0.15E+00 1.4 0.00002656 -3799.9243857716 -4.66E-03
9 OT DIIS 0.15E+00 1.4 0.00001367 -3799.9257043748 -1.32E-03
10 OT DIIS 0.15E+00 1.4 0.00000867 -3799.9259964509 -2.92E-04
11 OT DIIS 0.15E+00 1.4 0.00000470 -3799.9261365291 -1.40E-04
12 OT DIIS 0.15E+00 1.4 0.00000272 -3799.9261770799 -4.06E-05
13 OT DIIS 0.15E+00 1.4 0.00000175 -3799.9261890956 -1.20E-05
14 OT DIIS 0.15E+00 1.4 0.00000121 -3799.9261935368 -4.44E-06
15 OT DIIS 0.15E+00 1.4 0.00000087 -3799.9261956571 -2.12E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001212 -0.0000001212
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001218
Total charge density g-space grids: -0.0000001218
Overlap energy of the core charge distribution: 0.00001371528852
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.48194240793600
Hartree energy: 4106.61665459448159
Exchange-correlation energy: -928.55072199287360
Total energy: -3799.92619565714494
outer SCF iter = 1 RMS gradient = 0.87E-06 energy = -3799.9261956571
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.926195657144945
MD| ***************************************************************************
MD| Step number 20876
MD| Time [fs] 10438.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.530386 20.260055
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379992619566E+04 -0.379998822627E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00242769 -3794.4835659146 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141383 -3797.6349889387 -3.15E+00
3 OT DIIS 0.15E+00 1.4 0.00055273 -3799.3886858124 -1.75E+00
4 OT DIIS 0.15E+00 1.4 0.00031331 -3799.7410081210 -3.52E-01
5 OT DIIS 0.15E+00 1.4 0.00017942 -3799.8944252777 -1.53E-01
6 OT DIIS 0.15E+00 1.4 0.00009364 -3799.9548745579 -6.04E-02
7 OT DIIS 0.15E+00 1.4 0.00005210 -3799.9704136297 -1.55E-02
8 OT DIIS 0.15E+00 1.4 0.00002754 -3799.9753824640 -4.97E-03
9 OT DIIS 0.15E+00 1.4 0.00001433 -3799.9768105108 -1.43E-03
10 OT DIIS 0.15E+00 1.4 0.00000906 -3799.9771379756 -3.27E-04
11 OT DIIS 0.15E+00 1.4 0.00000480 -3799.9772955507 -1.58E-04
12 OT DIIS 0.15E+00 1.4 0.00000311 -3799.9773325838 -3.70E-05
13 OT DIIS 0.15E+00 1.4 0.00000183 -3799.9773493543 -1.68E-05
14 OT DIIS 0.15E+00 1.4 0.00000119 -3799.9773542354 -4.88E-06
15 OT DIIS 0.15E+00 1.4 0.00000087 -3799.9773560448 -1.81E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000011 -0.0000000011
Core density on regular grids: 1779.9999999993 -0.0000000007
Total charge density on r-space grids: -0.0000000017
Total charge density g-space grids: -0.0000000017
Overlap energy of the core charge distribution: 0.00001391484126
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.42648423858373
Hartree energy: 4107.33064341144200
Exchange-correlation energy: -928.26041322764627
Total energy: -3799.97735604475747
outer SCF iter = 1 RMS gradient = 0.87E-06 energy = -3799.9773560448
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.977356044757471
MD| ***************************************************************************
MD| Step number 20884
MD| Time [fs] 10442.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.542834 20.317648
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997735604E+04 -0.379998803556E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00246566 -3794.3428666107 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00143493 -3797.5927777989 -3.25E+00
3 OT DIIS 0.15E+00 1.4 0.00056305 -3799.3971964850 -1.80E+00
4 OT DIIS 0.15E+00 1.4 0.00031810 -3799.7627322474 -3.66E-01
5 OT DIIS 0.15E+00 1.4 0.00018446 -3799.9178224512 -1.55E-01
6 OT DIIS 0.15E+00 1.4 0.00009595 -3799.9814571716 -6.36E-02
7 OT DIIS 0.15E+00 1.4 0.00005291 -3799.9977822247 -1.63E-02
8 OT DIIS 0.15E+00 1.4 0.00002768 -3800.0029167892 -5.13E-03
9 OT DIIS 0.15E+00 1.4 0.00001440 -3800.0043537730 -1.44E-03
10 OT DIIS 0.15E+00 1.4 0.00000922 -3800.0046801287 -3.26E-04
11 OT DIIS 0.15E+00 1.4 0.00000499 -3800.0048424379 -1.62E-04
12 OT DIIS 0.15E+00 1.4 0.00000310 -3800.0048861572 -4.37E-05
13 OT DIIS 0.15E+00 1.4 0.00000195 -3800.0049025265 -1.64E-05
14 OT DIIS 0.15E+00 1.4 0.00000136 -3800.0049082606 -5.73E-06
15 OT DIIS 0.15E+00 1.4 0.00000103 -3800.0049108306 -2.57E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1779.9999999545 0.0000000455
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000449
Total charge density g-space grids: 0.0000000449
Overlap energy of the core charge distribution: 0.00001202251337
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.13974498945754
Hartree energy: 4106.80106758539478
Exchange-correlation energy: -928.47165104594183
Total energy: -3800.00491083055385
outer SCF iter = 1 RMS gradient = 0.10E-05 energy = -3800.0049108306
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000071 -3800.0049128848 -2.05E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1779.9999999545 0.0000000455
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000449
Total charge density g-space grids: 0.0000000449
Overlap energy of the core charge distribution: 0.00001202251337
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.14060650380679
Hartree energy: 4106.80036545094663
Exchange-correlation energy: -928.47181248010600
Total energy: -3800.00491288481726
outer SCF iter = 2 RMS gradient = 0.71E-06 energy = -3800.0049128848
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.004912884817259
MD| ***************************************************************************
MD| Step number 20892
MD| Time [fs] 10446.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.725486 20.400845
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000491288E+04 -0.379998829521E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243260 -3794.5242691027 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141166 -3797.6835381503 -3.16E+00
3 OT DIIS 0.15E+00 1.4 0.00055723 -3799.4242976650 -1.74E+00
4 OT DIIS 0.15E+00 1.4 0.00031379 -3799.7826864567 -3.58E-01
5 OT DIIS 0.15E+00 1.4 0.00018240 -3799.9326749449 -1.50E-01
6 OT DIIS 0.15E+00 1.4 0.00009512 -3799.9945717333 -6.19E-02
7 OT DIIS 0.15E+00 1.4 0.00005217 -3800.0106112741 -1.60E-02
8 OT DIIS 0.15E+00 1.4 0.00002734 -3800.0155810501 -4.97E-03
9 OT DIIS 0.15E+00 1.4 0.00001423 -3800.0169785538 -1.40E-03
10 OT DIIS 0.15E+00 1.4 0.00000909 -3800.0172967845 -3.18E-04
11 OT DIIS 0.15E+00 1.4 0.00000493 -3800.0174534665 -1.57E-04
12 OT DIIS 0.15E+00 1.4 0.00000289 -3800.0174981485 -4.47E-05
13 OT DIIS 0.15E+00 1.4 0.00000185 -3800.0175119043 -1.38E-05
14 OT DIIS 0.15E+00 1.4 0.00000127 -3800.0175169666 -5.06E-06
15 OT DIIS 0.15E+00 1.4 0.00000094 -3800.0175192078 -2.24E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999058 0.0000000942
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000936
Total charge density g-space grids: 0.0000000936
Overlap energy of the core charge distribution: 0.00001114913431
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.14137355219191
Hartree energy: 4106.78007960410832
Exchange-correlation energy: -928.46489913121297
Total energy: -3800.01751920775723
outer SCF iter = 1 RMS gradient = 0.94E-06 energy = -3800.0175192078
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.017519207757232
MD| ***************************************************************************
MD| Step number 20900
MD| Time [fs] 10450.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.641249 20.445234
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001751921E+04 -0.379998869554E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00235780 -3794.8559747782 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00136681 -3797.8228255612 -2.97E+00
3 OT DIIS 0.15E+00 1.4 0.00053671 -3799.4529867040 -1.63E+00
4 OT DIIS 0.15E+00 1.4 0.00030166 -3799.7849072449 -3.32E-01
5 OT DIIS 0.15E+00 1.4 0.00017432 -3799.9243195135 -1.39E-01
6 OT DIIS 0.15E+00 1.4 0.00009126 -3799.9808598663 -5.65E-02
7 OT DIIS 0.15E+00 1.4 0.00005061 -3799.9956032479 -1.47E-02
8 OT DIIS 0.15E+00 1.4 0.00002657 -3800.0003067995 -4.70E-03
9 OT DIIS 0.15E+00 1.4 0.00001376 -3800.0016339564 -1.33E-03
10 OT DIIS 0.15E+00 1.4 0.00000875 -3800.0019323627 -2.98E-04
11 OT DIIS 0.15E+00 1.4 0.00000470 -3800.0020777865 -1.45E-04
12 OT DIIS 0.15E+00 1.4 0.00000287 -3800.0021161630 -3.84E-05
13 OT DIIS 0.15E+00 1.4 0.00000180 -3800.0021296902 -1.35E-05
14 OT DIIS 0.15E+00 1.4 0.00000120 -3800.0021344065 -4.72E-06
15 OT DIIS 0.15E+00 1.4 0.00000088 -3800.0021362685 -1.86E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999502 0.0000000498
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000492
Total charge density g-space grids: 0.0000000492
Overlap energy of the core charge distribution: 0.00001527749138
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.87277807258579
Hartree energy: 4107.71519789706144
Exchange-correlation energy: -928.11604313368969
Total energy: -3800.00213626852883
outer SCF iter = 1 RMS gradient = 0.88E-06 energy = -3800.0021362685
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.002136268528830
MD| ***************************************************************************
MD| Step number 20908
MD| Time [fs] 10454.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.157966 20.491071
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000213627E+04 -0.379998886148E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00236682 -3794.8042066250 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00136976 -3797.7916003863 -2.99E+00
3 OT DIIS 0.15E+00 1.4 0.00053730 -3799.4252756610 -1.63E+00
4 OT DIIS 0.15E+00 1.4 0.00030301 -3799.7562967672 -3.31E-01
5 OT DIIS 0.15E+00 1.4 0.00017573 -3799.8965950810 -1.40E-01
6 OT DIIS 0.15E+00 1.4 0.00009111 -3799.9544466101 -5.79E-02
7 OT DIIS 0.15E+00 1.4 0.00005029 -3799.9691470948 -1.47E-02
8 OT DIIS 0.15E+00 1.4 0.00002643 -3799.9737661917 -4.62E-03
9 OT DIIS 0.15E+00 1.4 0.00001368 -3799.9750712572 -1.31E-03
10 OT DIIS 0.15E+00 1.4 0.00000858 -3799.9753688309 -2.98E-04
11 OT DIIS 0.15E+00 1.4 0.00000455 -3799.9755078335 -1.39E-04
12 OT DIIS 0.15E+00 1.4 0.00000290 -3799.9755413582 -3.35E-05
13 OT DIIS 0.15E+00 1.4 0.00000167 -3799.9755559463 -1.46E-05
14 OT DIIS 0.15E+00 1.4 0.00000112 -3799.9755598404 -3.89E-06
15 OT DIIS 0.15E+00 1.4 0.00000080 -3799.9755614375 -1.60E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998965 0.0000001035
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001029
Total charge density g-space grids: 0.0000001029
Overlap energy of the core charge distribution: 0.00001268937986
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.97729554290481
Hartree energy: 4106.22310243274478
Exchange-correlation energy: -928.70188772058259
Total energy: -3799.97556143753172
outer SCF iter = 1 RMS gradient = 0.80E-06 energy = -3799.9755614375
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.975561437531724
MD| ***************************************************************************
MD| Step number 20916
MD| Time [fs] 10458.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 27.214509 20.566615
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997556144E+04 -0.379998871204E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243347 -3794.5013659819 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141323 -3797.6649836500 -3.16E+00
3 OT DIIS 0.15E+00 1.4 0.00055179 -3799.4096423586 -1.74E+00
4 OT DIIS 0.15E+00 1.4 0.00031282 -3799.7591637497 -3.50E-01
5 OT DIIS 0.15E+00 1.4 0.00018273 -3799.9087739857 -1.50E-01
6 OT DIIS 0.15E+00 1.4 0.00009536 -3799.9713299172 -6.26E-02
7 OT DIIS 0.15E+00 1.4 0.00005248 -3799.9875256113 -1.62E-02
8 OT DIIS 0.15E+00 1.4 0.00002763 -3799.9925441916 -5.02E-03
9 OT DIIS 0.15E+00 1.4 0.00001442 -3799.9939689795 -1.42E-03
10 OT DIIS 0.15E+00 1.4 0.00000914 -3799.9942986347 -3.30E-04
11 OT DIIS 0.15E+00 1.4 0.00000500 -3799.9944562398 -1.58E-04
12 OT DIIS 0.15E+00 1.4 0.00000286 -3799.9945033956 -4.72E-05
13 OT DIIS 0.15E+00 1.4 0.00000188 -3799.9945164779 -1.31E-05
14 OT DIIS 0.15E+00 1.4 0.00000128 -3799.9945219182 -5.44E-06
15 OT DIIS 0.15E+00 1.4 0.00000095 -3799.9945242707 -2.35E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998178 0.0000001822
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001816
Total charge density g-space grids: 0.0000001816
Overlap energy of the core charge distribution: 0.00001111947467
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.31076989180201
Hartree energy: 4107.39545280296807
Exchange-correlation energy: -928.22667370298268
Total energy: -3799.99452427071583
outer SCF iter = 1 RMS gradient = 0.95E-06 energy = -3799.9945242707
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.994524270715829
MD| ***************************************************************************
MD| Step number 20924
MD| Time [fs] 10462.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.868081 20.600651
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999452427E+04 -0.379998877196E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00244871 -3794.4177418042 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142502 -3797.6234724676 -3.21E+00
3 OT DIIS 0.15E+00 1.4 0.00055694 -3799.4030379006 -1.78E+00
4 OT DIIS 0.15E+00 1.4 0.00031363 -3799.7599176199 -3.57E-01
5 OT DIIS 0.15E+00 1.4 0.00018398 -3799.9080964003 -1.48E-01
6 OT DIIS 0.15E+00 1.4 0.00009631 -3799.9710755420 -6.30E-02
7 OT DIIS 0.15E+00 1.4 0.00005307 -3799.9876091457 -1.65E-02
8 OT DIIS 0.15E+00 1.4 0.00002777 -3799.9927995259 -5.19E-03
9 OT DIIS 0.15E+00 1.4 0.00001448 -3799.9942461876 -1.45E-03
10 OT DIIS 0.15E+00 1.4 0.00000914 -3799.9945800768 -3.34E-04
11 OT DIIS 0.15E+00 1.4 0.00000489 -3799.9947388185 -1.59E-04
12 OT DIIS 0.15E+00 1.4 0.00000299 -3799.9947799179 -4.11E-05
13 OT DIIS 0.15E+00 1.4 0.00000179 -3799.9947948715 -1.50E-05
14 OT DIIS 0.15E+00 1.4 0.00000118 -3799.9947993537 -4.48E-06
15 OT DIIS 0.15E+00 1.4 0.00000085 -3799.9948010956 -1.74E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999428 0.0000000572
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000566
Total charge density g-space grids: 0.0000000566
Overlap energy of the core charge distribution: 0.00001405978829
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.24424039760515
Hartree energy: 4107.44714502295665
Exchange-correlation energy: -928.21211619400799
Total energy: -3799.99480109563638
outer SCF iter = 1 RMS gradient = 0.85E-06 energy = -3799.9948010956
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.994801095636376
MD| ***************************************************************************
MD| Step number 20932
MD| Time [fs] 10466.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.824450 20.631353
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999480110E+04 -0.379998882938E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00241159 -3794.6373729904 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139444 -3797.7374563577 -3.10E+00
3 OT DIIS 0.15E+00 1.4 0.00054984 -3799.4287077821 -1.69E+00
4 OT DIIS 0.15E+00 1.4 0.00030789 -3799.7766699530 -3.48E-01
5 OT DIIS 0.15E+00 1.4 0.00017865 -3799.9207820824 -1.44E-01
6 OT DIIS 0.15E+00 1.4 0.00009266 -3799.9801803799 -5.94E-02
7 OT DIIS 0.15E+00 1.4 0.00005085 -3799.9953850928 -1.52E-02
8 OT DIIS 0.15E+00 1.4 0.00002663 -3800.0000952090 -4.71E-03
9 OT DIIS 0.15E+00 1.4 0.00001386 -3800.0014154504 -1.32E-03
10 OT DIIS 0.15E+00 1.4 0.00000875 -3800.0017199661 -3.05E-04
11 OT DIIS 0.15E+00 1.4 0.00000471 -3800.0018650026 -1.45E-04
12 OT DIIS 0.15E+00 1.4 0.00000296 -3800.0019025234 -3.75E-05
13 OT DIIS 0.15E+00 1.4 0.00000179 -3800.0019176030 -1.51E-05
14 OT DIIS 0.15E+00 1.4 0.00000120 -3800.0019223171 -4.71E-06
15 OT DIIS 0.15E+00 1.4 0.00000089 -3800.0019242186 -1.90E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000521 -0.0000000521
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000527
Total charge density g-space grids: -0.0000000527
Overlap energy of the core charge distribution: 0.00001512141411
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.55066286373858
Hartree energy: 4105.78031503317652
Exchange-correlation energy: -928.85883285492525
Total energy: -3800.00192421857491
outer SCF iter = 1 RMS gradient = 0.89E-06 energy = -3800.0019242186
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.001924218574914
MD| ***************************************************************************
MD| Step number 20940
MD| Time [fs] 10470.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.333796 20.664118
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000192422E+04 -0.379998894526E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00242405 -3794.6113138806 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139732 -3797.7401300838 -3.13E+00
3 OT DIIS 0.15E+00 1.4 0.00055100 -3799.4319072922 -1.69E+00
4 OT DIIS 0.15E+00 1.5 0.00030739 -3799.7808395708 -3.49E-01
5 OT DIIS 0.15E+00 1.4 0.00017956 -3799.9229794306 -1.42E-01
6 OT DIIS 0.15E+00 1.4 0.00009358 -3799.9826108576 -5.96E-02
7 OT DIIS 0.15E+00 1.4 0.00005142 -3799.9980836920 -1.55E-02
8 OT DIIS 0.15E+00 1.4 0.00002688 -3800.0029007632 -4.82E-03
9 OT DIIS 0.15E+00 1.4 0.00001388 -3800.0042442858 -1.34E-03
10 OT DIIS 0.15E+00 1.4 0.00000881 -3800.0045451818 -3.01E-04
11 OT DIIS 0.15E+00 1.4 0.00000485 -3800.0046893619 -1.44E-04
12 OT DIIS 0.15E+00 1.4 0.00000273 -3800.0047339959 -4.46E-05
13 OT DIIS 0.15E+00 1.4 0.00000175 -3800.0047462335 -1.22E-05
14 OT DIIS 0.15E+00 1.4 0.00000120 -3800.0047507662 -4.53E-06
15 OT DIIS 0.15E+00 1.4 0.00000086 -3800.0047528595 -2.09E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001801 -0.0000001801
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001807
Total charge density g-space grids: -0.0000001807
Overlap energy of the core charge distribution: 0.00001322534835
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.76217068769711
Hartree energy: 4107.78215515039665
Exchange-correlation energy: -928.07500754099999
Total energy: -3800.00475285953644
outer SCF iter = 1 RMS gradient = 0.86E-06 energy = -3800.0047528595
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.004752859536438
MD| ***************************************************************************
MD| Step number 20948
MD| Time [fs] 10474.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.574293 20.688169
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000475286E+04 -0.379998907590E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00241235 -3794.6098251204 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139843 -3797.7140820313 -3.10E+00
3 OT DIIS 0.15E+00 1.4 0.00055326 -3799.4217344716 -1.71E+00
4 OT DIIS 0.15E+00 1.4 0.00030865 -3799.7754240548 -3.54E-01
5 OT DIIS 0.15E+00 1.4 0.00017690 -3799.9222507399 -1.47E-01
6 OT DIIS 0.15E+00 1.4 0.00009302 -3799.9802878558 -5.80E-02
7 OT DIIS 0.15E+00 1.4 0.00005163 -3799.9956533794 -1.54E-02
8 OT DIIS 0.15E+00 1.4 0.00002686 -3800.0005632879 -4.91E-03
9 OT DIIS 0.15E+00 1.4 0.00001393 -3800.0019105434 -1.35E-03
10 OT DIIS 0.15E+00 1.4 0.00000870 -3800.0022222710 -3.12E-04
11 OT DIIS 0.15E+00 1.4 0.00000468 -3800.0023659512 -1.44E-04
12 OT DIIS 0.15E+00 1.4 0.00000321 -3800.0023992091 -3.33E-05
13 OT DIIS 0.15E+00 1.4 0.00000175 -3800.0024195131 -2.03E-05
14 OT DIIS 0.15E+00 1.4 0.00000118 -3800.0024243741 -4.86E-06
15 OT DIIS 0.15E+00 1.4 0.00000089 -3800.0024263925 -2.02E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000832 -0.0000000832
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000838
Total charge density g-space grids: -0.0000000838
Overlap energy of the core charge distribution: 0.00001162430512
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.50122216163027
Hartree energy: 4106.53560790569827
Exchange-correlation energy: -928.56518370218942
Total energy: -3800.00242639253429
outer SCF iter = 1 RMS gradient = 0.89E-06 energy = -3800.0024263925
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.002426392534289
MD| ***************************************************************************
MD| Step number 20956
MD| Time [fs] 10478.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.816219 20.712418
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000242639E+04 -0.379998917940E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00234877 -3794.9201392361 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00135915 -3797.8623521395 -2.94E+00
3 OT DIIS 0.15E+00 1.4 0.00053514 -3799.4701177642 -1.61E+00
4 OT DIIS 0.15E+00 1.4 0.00029992 -3799.8002739756 -3.30E-01
5 OT DIIS 0.15E+00 1.4 0.00017408 -3799.9376532672 -1.37E-01
6 OT DIIS 0.15E+00 1.4 0.00009100 -3799.9939925343 -5.63E-02
7 OT DIIS 0.15E+00 1.4 0.00004995 -3800.0086811435 -1.47E-02
8 OT DIIS 0.15E+00 1.4 0.00002609 -3800.0132244903 -4.54E-03
9 OT DIIS 0.15E+00 1.4 0.00001350 -3800.0144873837 -1.26E-03
10 OT DIIS 0.15E+00 1.4 0.00000857 -3800.0147717449 -2.84E-04
11 OT DIIS 0.15E+00 1.4 0.00000464 -3800.0149092240 -1.37E-04
12 OT DIIS 0.15E+00 1.4 0.00000254 -3800.0149498905 -4.07E-05
13 OT DIIS 0.15E+00 1.4 0.00000161 -3800.0149600781 -1.02E-05
14 OT DIIS 0.15E+00 1.4 0.00000106 -3800.0149637778 -3.70E-06
15 OT DIIS 0.15E+00 1.4 0.00000075 -3800.0149652487 -1.47E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000900 -0.0000000900
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000906
Total charge density g-space grids: -0.0000000906
Overlap energy of the core charge distribution: 0.00001240153299
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.02300326399109
Hartree energy: 4106.14188513264526
Exchange-correlation energy: -928.70578166487451
Total energy: -3800.01496524868298
outer SCF iter = 1 RMS gradient = 0.75E-06 energy = -3800.0149652487
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.014965248682984
MD| ***************************************************************************
MD| Step number 20964
MD| Time [fs] 10482.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.784725 20.734843
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001496525E+04 -0.379998936761E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00233570 -3794.9377852952 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00135640 -3797.8523079584 -2.91E+00
3 OT DIIS 0.15E+00 1.4 0.00052873 -3799.4602935570 -1.61E+00
4 OT DIIS 0.15E+00 1.4 0.00029651 -3799.7819069512 -3.22E-01
5 OT DIIS 0.15E+00 1.4 0.00017313 -3799.9148132317 -1.33E-01
6 OT DIIS 0.15E+00 1.4 0.00009019 -3799.9705702972 -5.58E-02
7 OT DIIS 0.15E+00 1.4 0.00004955 -3799.9850035445 -1.44E-02
8 OT DIIS 0.15E+00 1.4 0.00002600 -3799.9895035579 -4.50E-03
9 OT DIIS 0.15E+00 1.4 0.00001352 -3799.9907720667 -1.27E-03
10 OT DIIS 0.15E+00 1.4 0.00000861 -3799.9910605859 -2.89E-04
11 OT DIIS 0.15E+00 1.4 0.00000466 -3799.9912014871 -1.41E-04
12 OT DIIS 0.15E+00 1.4 0.00000280 -3799.9912403682 -3.89E-05
13 OT DIIS 0.15E+00 1.4 0.00000175 -3799.9912534997 -1.31E-05
14 OT DIIS 0.15E+00 1.4 0.00000120 -3799.9912579445 -4.44E-06
15 OT DIIS 0.15E+00 1.4 0.00000088 -3799.9912599359 -1.99E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999593 0.0000000407
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000401
Total charge density g-space grids: 0.0000000401
Overlap energy of the core charge distribution: 0.00001495705666
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.90511473534389
Hartree energy: 4107.68846683909396
Exchange-correlation energy: -928.11077208539496
Total energy: -3799.99125993587859
outer SCF iter = 1 RMS gradient = 0.88E-06 energy = -3799.9912599359
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.991259935878588
MD| ***************************************************************************
MD| Step number 20972
MD| Time [fs] 10486.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.511871 20.753995
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999125994E+04 -0.379998938066E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00241665 -3794.5669396319 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140452 -3797.6861162708 -3.12E+00
3 OT DIIS 0.15E+00 1.4 0.00055201 -3799.4124495147 -1.73E+00
4 OT DIIS 0.15E+00 1.4 0.00030860 -3799.7631290449 -3.51E-01
5 OT DIIS 0.15E+00 1.4 0.00017791 -3799.9083451575 -1.45E-01
6 OT DIIS 0.15E+00 1.4 0.00009291 -3799.9669051099 -5.86E-02
7 OT DIIS 0.15E+00 1.4 0.00005095 -3799.9822490973 -1.53E-02
8 OT DIIS 0.15E+00 1.4 0.00002651 -3799.9869943943 -4.75E-03
9 OT DIIS 0.15E+00 1.4 0.00001387 -3799.9882995039 -1.31E-03
10 OT DIIS 0.15E+00 1.4 0.00000856 -3799.9886145915 -3.15E-04
11 OT DIIS 0.15E+00 1.4 0.00000460 -3799.9887523580 -1.38E-04
12 OT DIIS 0.15E+00 1.4 0.00000303 -3799.9887860323 -3.37E-05
13 OT DIIS 0.15E+00 1.4 0.00000157 -3799.9888037391 -1.77E-05
14 OT DIIS 0.15E+00 1.4 0.00000104 -3799.9888074333 -3.69E-06
15 OT DIIS 0.15E+00 1.4 0.00000075 -3799.9888089191 -1.49E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999751 0.0000000249
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000243
Total charge density g-space grids: 0.0000000243
Overlap energy of the core charge distribution: 0.00001157291937
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.48940166908233
Hartree energy: 4105.84345750331158
Exchange-correlation energy: -928.84759528244649
Total energy: -3799.98880891911085
outer SCF iter = 1 RMS gradient = 0.75E-06 energy = -3799.9888089191
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.988808919110852
MD| ***************************************************************************
MD| Step number 20980
MD| Time [fs] 10490.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.264568 20.770404
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998880892E+04 -0.379998937693E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00249876 -3794.2577563350 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00144076 -3797.5831084230 -3.33E+00
3 OT DIIS 0.15E+00 1.4 0.00056873 -3799.3814061621 -1.80E+00
4 OT DIIS 0.15E+00 1.4 0.00031776 -3799.7525531085 -3.71E-01
5 OT DIIS 0.15E+00 1.4 0.00018804 -3799.9020814995 -1.50E-01
6 OT DIIS 0.15E+00 1.4 0.00009815 -3799.9672233105 -6.51E-02
7 OT DIIS 0.15E+00 1.4 0.00005368 -3799.9842872984 -1.71E-02
8 OT DIIS 0.15E+00 1.4 0.00002806 -3799.9895423116 -5.26E-03
9 OT DIIS 0.15E+00 1.4 0.00001456 -3799.9910048737 -1.46E-03
10 OT DIIS 0.15E+00 1.4 0.00000924 -3799.9913394435 -3.35E-04
11 OT DIIS 0.15E+00 1.4 0.00000514 -3799.9914982834 -1.59E-04
12 OT DIIS 0.15E+00 1.4 0.00000278 -3799.9915504271 -5.21E-05
13 OT DIIS 0.15E+00 1.4 0.00000175 -3799.9915637197 -1.33E-05
14 OT DIIS 0.15E+00 1.4 0.00000122 -3799.9915682448 -4.53E-06
15 OT DIIS 0.15E+00 1.4 0.00000085 -3799.9915706233 -2.38E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000397 -0.0000000397
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000403
Total charge density g-space grids: -0.0000000403
Overlap energy of the core charge distribution: 0.00001037876460
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.46656648259523
Hartree energy: 4107.30486342305994
Exchange-correlation energy: -928.28892652572267
Total energy: -3799.99157062328140
outer SCF iter = 1 RMS gradient = 0.85E-06 energy = -3799.9915706233
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.991570623281405
MD| ***************************************************************************
MD| Step number 20988
MD| Time [fs] 10494.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.728743 20.788779
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999157062E+04 -0.379998939055E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00245483 -3794.4236901350 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142140 -3797.6372011427 -3.21E+00
3 OT DIIS 0.15E+00 1.4 0.00056282 -3799.3989742822 -1.76E+00
4 OT DIIS 0.15E+00 1.4 0.00031279 -3799.7654766106 -3.67E-01
5 OT DIIS 0.15E+00 1.4 0.00018132 -3799.9138737289 -1.48E-01
6 OT DIIS 0.15E+00 1.4 0.00009534 -3799.9745931554 -6.07E-02
7 OT DIIS 0.15E+00 1.4 0.00005225 -3799.9907667096 -1.62E-02
8 OT DIIS 0.15E+00 1.4 0.00002722 -3799.9957631233 -5.00E-03
9 OT DIIS 0.15E+00 1.4 0.00001412 -3799.9971402792 -1.38E-03
10 OT DIIS 0.15E+00 1.4 0.00000887 -3799.9974562937 -3.16E-04
11 OT DIIS 0.15E+00 1.4 0.00000474 -3799.9976049870 -1.49E-04
12 OT DIIS 0.15E+00 1.4 0.00000307 -3799.9976410285 -3.60E-05
13 OT DIIS 0.15E+00 1.4 0.00000179 -3799.9976578595 -1.68E-05
14 OT DIIS 0.15E+00 1.4 0.00000119 -3799.9976625200 -4.66E-06
15 OT DIIS 0.15E+00 1.4 0.00000088 -3799.9976643663 -1.85E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001432 -0.0000001432
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001438
Total charge density g-space grids: -0.0000001438
Overlap energy of the core charge distribution: 0.00001380982671
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.87597930838592
Hartree energy: 4107.00681128693759
Exchange-correlation energy: -928.40638438948145
Total energy: -3799.99766436630807
outer SCF iter = 1 RMS gradient = 0.88E-06 energy = -3799.9976643663
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.997664366308072
MD| ***************************************************************************
MD| Step number 20996
MD| Time [fs] 10498.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.495231 20.804794
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999766437E+04 -0.379998943951E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00236940 -3794.8419636319 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137084 -3797.8345477900 -2.99E+00
3 OT DIIS 0.15E+00 1.4 0.00054210 -3799.4704517101 -1.64E+00
4 OT DIIS 0.15E+00 1.4 0.00030009 -3799.8094581062 -3.39E-01
5 OT DIIS 0.15E+00 1.4 0.00017216 -3799.9469845910 -1.38E-01
6 OT DIIS 0.15E+00 1.4 0.00009048 -3800.0014476676 -5.45E-02
7 OT DIIS 0.15E+00 1.4 0.00004993 -3800.0159299552 -1.45E-02
8 OT DIIS 0.15E+00 1.4 0.00002616 -3800.0204681097 -4.54E-03
9 OT DIIS 0.15E+00 1.4 0.00001367 -3800.0217362201 -1.27E-03
10 OT DIIS 0.15E+00 1.4 0.00000863 -3800.0220327111 -2.96E-04
11 OT DIIS 0.15E+00 1.4 0.00000470 -3800.0221747400 -1.42E-04
12 OT DIIS 0.15E+00 1.4 0.00000308 -3800.0222116418 -3.69E-05
13 OT DIIS 0.15E+00 1.4 0.00000198 -3800.0222280894 -1.64E-05
14 OT DIIS 0.15E+00 1.4 0.00000133 -3800.0222347384 -6.65E-06
15 OT DIIS 0.15E+00 1.4 0.00000101 -3800.0222373057 -2.57E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000000875 -0.0000000875
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000881
Total charge density g-space grids: -0.0000000881
Overlap energy of the core charge distribution: 0.00001336027784
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.68015953791655
Hartree energy: 4106.40087321185456
Exchange-correlation energy: -928.62919903375371
Total energy: -3800.02223730568357
outer SCF iter = 1 RMS gradient = 0.10E-05 energy = -3800.0222373057
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000071 -3800.0222393406 -2.03E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000000875 -0.0000000875
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000881
Total charge density g-space grids: -0.0000000881
Overlap energy of the core charge distribution: 0.00001336027784
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.68014440632305
Hartree energy: 4106.40088328319962
Exchange-correlation energy: -928.62919600841121
Total energy: -3800.02223934058975
outer SCF iter = 2 RMS gradient = 0.71E-06 energy = -3800.0222393406
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.022239340589749
MD| ***************************************************************************
MD| Step number 21004
MD| Time [fs] 10502.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.186752 20.829550
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002223934E+04 -0.379998962482E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00235247 -3794.9179291656 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00136007 -3797.8685302463 -2.95E+00
3 OT DIIS 0.15E+00 1.4 0.00053258 -3799.4771526406 -1.61E+00
4 OT DIIS 0.15E+00 1.4 0.00029791 -3799.8031670175 -3.26E-01
5 OT DIIS 0.15E+00 1.4 0.00017282 -3799.9382760749 -1.35E-01
6 OT DIIS 0.15E+00 1.4 0.00008998 -3799.9938944586 -5.56E-02
7 OT DIIS 0.15E+00 1.4 0.00004965 -3800.0081995045 -1.43E-02
8 OT DIIS 0.15E+00 1.4 0.00002627 -3800.0126829024 -4.48E-03
9 OT DIIS 0.15E+00 1.4 0.00001375 -3800.0139722015 -1.29E-03
10 OT DIIS 0.15E+00 1.4 0.00000871 -3800.0142739650 -3.02E-04
11 OT DIIS 0.15E+00 1.5 0.00000476 -3800.0144180097 -1.44E-04
12 OT DIIS 0.15E+00 1.4 0.00000283 -3800.0144594658 -4.15E-05
13 OT DIIS 0.15E+00 1.4 0.00000183 -3800.0144725365 -1.31E-05
14 OT DIIS 0.15E+00 1.4 0.00000125 -3800.0144775826 -5.05E-06
15 OT DIIS 0.15E+00 1.4 0.00000090 -3800.0144798261 -2.24E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999836 0.0000000164
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000158
Total charge density g-space grids: 0.0000000158
Overlap energy of the core charge distribution: 0.00001244142437
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.41390756238070
Hartree energy: 4107.32289112121816
Exchange-correlation energy: -928.27720656913311
Total energy: -3800.01447982608897
outer SCF iter = 1 RMS gradient = 0.90E-06 energy = -3800.0144798261
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.014479826088973
MD| ***************************************************************************
MD| Step number 21012
MD| Time [fs] 10506.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.318493 20.843004
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001447983E+04 -0.379998975917E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00240956 -3794.6327359624 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139943 -3797.7331629978 -3.10E+00
3 OT DIIS 0.15E+00 1.4 0.00054776 -3799.4455316028 -1.71E+00
4 OT DIIS 0.15E+00 1.4 0.00030725 -3799.7906871661 -3.45E-01
5 OT DIIS 0.15E+00 1.4 0.00017655 -3799.9361131697 -1.45E-01
6 OT DIIS 0.15E+00 1.4 0.00009217 -3799.9941188698 -5.80E-02
7 OT DIIS 0.15E+00 1.4 0.00005067 -3800.0092425261 -1.51E-02
8 OT DIIS 0.15E+00 1.4 0.00002646 -3800.0139340997 -4.69E-03
9 OT DIIS 0.15E+00 1.4 0.00001387 -3800.0152399230 -1.31E-03
10 OT DIIS 0.15E+00 1.4 0.00000862 -3800.0155548078 -3.15E-04
11 OT DIIS 0.15E+00 1.4 0.00000465 -3800.0156953123 -1.41E-04
12 OT DIIS 0.15E+00 1.4 0.00000307 -3800.0157297479 -3.44E-05
13 OT DIIS 0.15E+00 1.4 0.00000158 -3800.0157480816 -1.83E-05
14 OT DIIS 0.15E+00 1.4 0.00000105 -3800.0157518849 -3.80E-06
15 OT DIIS 0.15E+00 1.4 0.00000076 -3800.0157534018 -1.52E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999889 0.0000000111
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000105
Total charge density g-space grids: 0.0000000105
Overlap energy of the core charge distribution: 0.00001222988899
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.67873969698439
Hartree energy: 4106.41596677730195
Exchange-correlation energy: -928.63638772395302
Total energy: -3800.01575340175441
outer SCF iter = 1 RMS gradient = 0.76E-06 energy = -3800.0157534018
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.015753401754409
MD| ***************************************************************************
MD| Step number 21020
MD| Time [fs] 10510.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.494500 20.856742
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001575340E+04 -0.379998989386E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00246938 -3794.4131952925 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142565 -3797.6625471808 -3.25E+00
3 OT DIIS 0.15E+00 1.4 0.00056246 -3799.4257007006 -1.76E+00
4 OT DIIS 0.15E+00 1.4 0.00031560 -3799.7883086752 -3.63E-01
5 OT DIIS 0.15E+00 1.4 0.00018873 -3799.9349858451 -1.47E-01
6 OT DIIS 0.15E+00 1.5 0.00009784 -3800.0013359508 -6.64E-02
7 OT DIIS 0.15E+00 1.4 0.00005323 -3800.0184255598 -1.71E-02
8 OT DIIS 0.15E+00 1.4 0.00002787 -3800.0236022097 -5.18E-03
9 OT DIIS 0.15E+00 1.4 0.00001460 -3800.0250458492 -1.44E-03
10 OT DIIS 0.15E+00 1.4 0.00000930 -3800.0253841863 -3.38E-04
11 OT DIIS 0.15E+00 1.4 0.00000511 -3800.0255477456 -1.64E-04
12 OT DIIS 0.15E+00 1.4 0.00000281 -3800.0255987715 -5.10E-05
13 OT DIIS 0.15E+00 1.4 0.00000177 -3800.0256122787 -1.35E-05
14 OT DIIS 0.15E+00 1.4 0.00000125 -3800.0256169060 -4.63E-06
15 OT DIIS 0.15E+00 1.4 0.00000088 -3800.0256193334 -2.43E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999734 0.0000000266
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000260
Total charge density g-space grids: 0.0000000260
Overlap energy of the core charge distribution: 0.00001336827457
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.49415261242575
Hartree energy: 4106.53574961278173
Exchange-correlation energy: -928.58145054494378
Total energy: -3800.02561933343941
outer SCF iter = 1 RMS gradient = 0.88E-06 energy = -3800.0256193334
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.025619333439408
MD| ***************************************************************************
MD| Step number 21028
MD| Time [fs] 10514.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.497217 20.869879
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002561933E+04 -0.379999007160E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00240657 -3794.6990316928 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138957 -3797.7853233265 -3.09E+00
3 OT DIIS 0.15E+00 1.4 0.00054789 -3799.4614653211 -1.68E+00
4 OT DIIS 0.15E+00 1.4 0.00030487 -3799.8067490200 -3.45E-01
5 OT DIIS 0.15E+00 1.4 0.00018160 -3799.9438286524 -1.37E-01
6 OT DIIS 0.15E+00 1.4 0.00009562 -3800.0047447768 -6.09E-02
7 OT DIIS 0.15E+00 1.4 0.00005231 -3800.0210931871 -1.63E-02
8 OT DIIS 0.15E+00 1.4 0.00002736 -3800.0261150158 -5.02E-03
9 OT DIIS 0.15E+00 1.4 0.00001427 -3800.0275059605 -1.39E-03
10 OT DIIS 0.15E+00 1.4 0.00000904 -3800.0278292450 -3.23E-04
11 OT DIIS 0.15E+00 1.4 0.00000504 -3800.0279815142 -1.52E-04
12 OT DIIS 0.15E+00 1.4 0.00000278 -3800.0280315159 -5.00E-05
13 OT DIIS 0.15E+00 1.4 0.00000179 -3800.0280445224 -1.30E-05
14 OT DIIS 0.15E+00 1.4 0.00000125 -3800.0280493352 -4.81E-06
15 OT DIIS 0.15E+00 1.4 0.00000089 -3800.0280517495 -2.41E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999170 0.0000000830
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000824
Total charge density g-space grids: 0.0000000824
Overlap energy of the core charge distribution: 0.00001508521653
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.18666097671348
Hartree energy: 4106.74833216332627
Exchange-correlation energy: -928.48897559277293
Total energy: -3800.02805174949617
outer SCF iter = 1 RMS gradient = 0.89E-06 energy = -3800.0280517495
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.028051749496171
MD| ***************************************************************************
MD| Step number 21036
MD| Time [fs] 10518.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.247704 20.881256
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002805175E+04 -0.379999025332E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00232838 -3795.0410238627 -3.80E+03
2 OT DIIS 0.15E+00 1.3 0.00134625 -3797.9299203549 -2.89E+00
3 OT DIIS 0.15E+00 1.4 0.00053168 -3799.5073012857 -1.58E+00
4 OT DIIS 0.15E+00 1.4 0.00029509 -3799.8332746734 -3.26E-01
5 OT DIIS 0.15E+00 1.4 0.00016878 -3799.9669670581 -1.34E-01
6 OT DIIS 0.15E+00 1.4 0.00008890 -3800.0194724598 -5.25E-02
7 OT DIIS 0.15E+00 1.4 0.00004926 -3800.0334845000 -1.40E-02
8 OT DIIS 0.15E+00 1.4 0.00002564 -3800.0379383376 -4.45E-03
9 OT DIIS 0.15E+00 1.4 0.00001329 -3800.0391605893 -1.22E-03
10 OT DIIS 0.15E+00 1.4 0.00000820 -3800.0394465402 -2.86E-04
11 OT DIIS 0.15E+00 1.4 0.00000439 -3800.0395730167 -1.26E-04
12 OT DIIS 0.15E+00 1.4 0.00000298 -3800.0396020873 -2.91E-05
13 OT DIIS 0.15E+00 1.4 0.00000157 -3800.0396194199 -1.73E-05
14 OT DIIS 0.15E+00 1.4 0.00000103 -3800.0396232758 -3.86E-06
15 OT DIIS 0.15E+00 1.4 0.00000076 -3800.0396247474 -1.47E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000349 -0.0000000349
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000355
Total charge density g-space grids: -0.0000000355
Overlap energy of the core charge distribution: 0.00001158826898
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.57565694531604
Hartree energy: 4106.44920360536526
Exchange-correlation energy: -928.59041250432676
Total energy: -3800.03962474735499
outer SCF iter = 1 RMS gradient = 0.76E-06 energy = -3800.0396247474
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.039624747354992
MD| ***************************************************************************
MD| Step number 21044
MD| Time [fs] 10522.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.219923 20.892034
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003962475E+04 -0.379999048084E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00238877 -3794.7814285946 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137561 -3797.8179052300 -3.04E+00
3 OT DIIS 0.15E+00 1.4 0.00054188 -3799.4556597427 -1.64E+00
4 OT DIIS 0.15E+00 1.4 0.00030190 -3799.7912129503 -3.36E-01
5 OT DIIS 0.15E+00 1.4 0.00017610 -3799.9277645630 -1.37E-01
6 OT DIIS 0.15E+00 1.4 0.00009070 -3799.9853451369 -5.76E-02
7 OT DIIS 0.15E+00 1.4 0.00004970 -3799.9998392436 -1.45E-02
8 OT DIIS 0.15E+00 1.4 0.00002610 -3800.0043119645 -4.47E-03
9 OT DIIS 0.15E+00 1.4 0.00001350 -3800.0055761986 -1.26E-03
10 OT DIIS 0.15E+00 2.8 0.00000851 -3800.0058641827 -2.88E-04
11 OT DIIS 0.15E+00 1.4 0.00000459 -3800.0060003875 -1.36E-04
12 OT DIIS 0.15E+00 1.4 0.00000293 -3800.0060354210 -3.50E-05
13 OT DIIS 0.15E+00 1.4 0.00000174 -3800.0060505413 -1.51E-05
14 OT DIIS 0.15E+00 1.4 0.00000120 -3800.0060548999 -4.36E-06
15 OT DIIS 0.15E+00 1.4 0.00000088 -3800.0060569269 -2.03E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000002212 -0.0000002212
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000002218
Total charge density g-space grids: -0.0000002218
Overlap energy of the core charge distribution: 0.00001296354492
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.67752841067158
Hartree energy: 4106.41092994172868
Exchange-correlation energy: -928.62044386085381
Total energy: -3800.00605692688714
outer SCF iter = 1 RMS gradient = 0.88E-06 energy = -3800.0060569269
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.006056926887140
MD| ***************************************************************************
MD| Step number 21052
MD| Time [fs] 10526.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.739982 20.909136
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000605693E+04 -0.379999055006E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00247106 -3794.3483024063 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00143135 -3797.6058626874 -3.26E+00
3 OT DIIS 0.15E+00 1.4 0.00056159 -3799.3908453107 -1.78E+00
4 OT DIIS 0.15E+00 1.4 0.00031182 -3799.7534685444 -3.63E-01
5 OT DIIS 0.15E+00 1.4 0.00018196 -3799.8996499842 -1.46E-01
6 OT DIIS 0.15E+00 1.4 0.00009630 -3799.9603097292 -6.07E-02
7 OT DIIS 0.15E+00 1.4 0.00005299 -3799.9768167060 -1.65E-02
8 OT DIIS 0.15E+00 1.4 0.00002768 -3799.9819358092 -5.12E-03
9 OT DIIS 0.15E+00 1.4 0.00001451 -3799.9833539581 -1.42E-03
10 OT DIIS 0.15E+00 1.4 0.00000907 -3799.9836898891 -3.36E-04
11 OT DIIS 0.15E+00 1.4 0.00000483 -3799.9838454163 -1.56E-04
12 OT DIIS 0.15E+00 1.4 0.00000289 -3799.9838859399 -4.05E-05
13 OT DIIS 0.15E+00 1.4 0.00000184 -3799.9838989613 -1.30E-05
14 OT DIIS 0.15E+00 1.4 0.00000113 -3799.9839042016 -5.24E-06
15 OT DIIS 0.15E+00 1.4 0.00000082 -3799.9839057804 -1.58E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000939 -0.0000000939
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000945
Total charge density g-space grids: -0.0000000945
Overlap energy of the core charge distribution: 0.00001590917548
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.27551815397874
Hartree energy: 4106.72922892433235
Exchange-correlation energy: -928.51458438595182
Total energy: -3799.98390578044291
outer SCF iter = 1 RMS gradient = 0.82E-06 energy = -3799.9839057804
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.983905780442910
MD| ***************************************************************************
MD| Step number 21060
MD| Time [fs] 10530.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.593881 20.920658
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998390578E+04 -0.379999052155E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00245157 -3794.4472500137 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141935 -3797.6529786626 -3.21E+00
3 OT DIIS 0.15E+00 1.4 0.00055802 -3799.4079288584 -1.75E+00
4 OT DIIS 0.15E+00 1.4 0.00031239 -3799.7661162673 -3.58E-01
5 OT DIIS 0.15E+00 1.4 0.00018270 -3799.9135528160 -1.47E-01
6 OT DIIS 0.15E+00 1.4 0.00009498 -3799.9758510930 -6.23E-02
7 OT DIIS 0.15E+00 1.4 0.00005198 -3799.9918891955 -1.60E-02
8 OT DIIS 0.15E+00 1.4 0.00002728 -3799.9968139046 -4.92E-03
9 OT DIIS 0.15E+00 1.4 0.00001420 -3799.9982016556 -1.39E-03
10 OT DIIS 0.15E+00 1.4 0.00000901 -3799.9985202656 -3.19E-04
11 OT DIIS 0.15E+00 1.4 0.00000480 -3799.9986751286 -1.55E-04
12 OT DIIS 0.15E+00 1.4 0.00000294 -3799.9987145722 -3.94E-05
13 OT DIIS 0.15E+00 1.4 0.00000177 -3799.9987289986 -1.44E-05
14 OT DIIS 0.15E+00 1.4 0.00000119 -3799.9987333623 -4.36E-06
15 OT DIIS 0.15E+00 1.4 0.00000085 -3799.9987351714 -1.81E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999596 0.0000000404
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000398
Total charge density g-space grids: 0.0000000398
Overlap energy of the core charge distribution: 0.00001241660079
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.23715294319527
Hartree energy: 4106.02265229608383
Exchange-correlation energy: -928.78446844525058
Total energy: -3799.99873517135029
outer SCF iter = 1 RMS gradient = 0.85E-06 energy = -3799.9987351714
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.998735171350290
MD| ***************************************************************************
MD| Step number 21068
MD| Time [fs] 10534.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.717435 20.932263
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999873517E+04 -0.379999055563E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00237162 -3794.8028869231 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137478 -3797.8053116520 -3.00E+00
3 OT DIIS 0.15E+00 1.4 0.00053763 -3799.4533315798 -1.65E+00
4 OT DIIS 0.15E+00 1.4 0.00030058 -3799.7857704440 -3.32E-01
5 OT DIIS 0.15E+00 1.4 0.00017617 -3799.9218699750 -1.36E-01
6 OT DIIS 0.15E+00 1.4 0.00009167 -3799.9796882357 -5.78E-02
7 OT DIIS 0.15E+00 1.4 0.00005033 -3799.9945993712 -1.49E-02
8 OT DIIS 0.15E+00 1.4 0.00002658 -3799.9992149668 -4.62E-03
9 OT DIIS 0.15E+00 1.4 0.00001384 -3800.0005379448 -1.32E-03
10 OT DIIS 0.15E+00 1.4 0.00000883 -3800.0008410995 -3.03E-04
11 OT DIIS 0.15E+00 1.4 0.00000485 -3800.0009884790 -1.47E-04
12 OT DIIS 0.15E+00 1.4 0.00000275 -3800.0010336854 -4.52E-05
13 OT DIIS 0.15E+00 1.4 0.00000180 -3800.0010460652 -1.24E-05
14 OT DIIS 0.15E+00 1.4 0.00000125 -3800.0010509430 -4.88E-06
15 OT DIIS 0.15E+00 1.4 0.00000091 -3800.0010532949 -2.35E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999027 0.0000000973
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000966
Total charge density g-space grids: 0.0000000966
Overlap energy of the core charge distribution: 0.00001128301028
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.29769098835550
Hartree energy: 4107.42010648932956
Exchange-correlation energy: -928.24477767361623
Total energy: -3800.00105329489816
outer SCF iter = 1 RMS gradient = 0.91E-06 energy = -3800.0010532949
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.001053294898156
MD| ***************************************************************************
MD| Step number 21076
MD| Time [fs] 10538.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.392155 20.942142
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000105329E+04 -0.379999059779E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00236312 -3794.8713014022 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00136903 -3797.8496072983 -2.98E+00
3 OT DIIS 0.15E+00 1.4 0.00054140 -3799.4847630348 -1.64E+00
4 OT DIIS 0.15E+00 1.4 0.00030282 -3799.8233646874 -3.39E-01
5 OT DIIS 0.15E+00 1.4 0.00017494 -3799.9640272944 -1.41E-01
6 OT DIIS 0.15E+00 1.4 0.00009176 -3800.0210341877 -5.70E-02
7 OT DIIS 0.15E+00 1.4 0.00005053 -3800.0360389934 -1.50E-02
8 OT DIIS 0.15E+00 1.4 0.00002641 -3800.0407198920 -4.68E-03
9 OT DIIS 0.15E+00 1.4 0.00001387 -3800.0420171048 -1.30E-03
10 OT DIIS 0.15E+00 1.4 0.00000868 -3800.0423314026 -3.14E-04
11 OT DIIS 0.15E+00 1.4 0.00000476 -3800.0424755774 -1.44E-04
12 OT DIIS 0.15E+00 1.4 0.00000327 -3800.0425113546 -3.58E-05
13 OT DIIS 0.15E+00 1.4 0.00000183 -3800.0425331767 -2.18E-05
14 OT DIIS 0.15E+00 1.4 0.00000129 -3800.0425386725 -5.50E-06
15 OT DIIS 0.15E+00 1.4 0.00000098 -3800.0425413275 -2.66E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000057 -0.0000000057
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000063
Total charge density g-space grids: -0.0000000063
Overlap energy of the core charge distribution: 0.00001112585713
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.52001317980285
Hartree energy: 4106.50666307710162
Exchange-correlation energy: -928.59514432829587
Total energy: -3800.04254132751157
outer SCF iter = 1 RMS gradient = 0.98E-06 energy = -3800.0425413275
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.042541327511572
MD| ***************************************************************************
MD| Step number 21084
MD| Time [fs] 10542.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.318544 20.951389
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004254133E+04 -0.379999079990E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00240971 -3794.6741689197 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139057 -3797.7669684237 -3.09E+00
3 OT DIIS 0.15E+00 1.4 0.00055279 -3799.4449326872 -1.68E+00
4 OT DIIS 0.15E+00 1.4 0.00030735 -3799.7979623223 -3.53E-01
5 OT DIIS 0.15E+00 1.4 0.00018167 -3799.9389207613 -1.41E-01
6 OT DIIS 0.15E+00 1.4 0.00009584 -3799.9999415108 -6.10E-02
7 OT DIIS 0.15E+00 1.4 0.00005235 -3800.0164248089 -1.65E-02
8 OT DIIS 0.15E+00 1.4 0.00002728 -3800.0214739039 -5.05E-03
9 OT DIIS 0.15E+00 1.4 0.00001420 -3800.0228606835 -1.39E-03
10 OT DIIS 0.15E+00 1.4 0.00000911 -3800.0231763192 -3.16E-04
11 OT DIIS 0.15E+00 1.4 0.00000511 -3800.0233325266 -1.56E-04
12 OT DIIS 0.15E+00 1.4 0.00000292 -3800.0233839429 -5.14E-05
13 OT DIIS 0.15E+00 1.4 0.00000194 -3800.0233987741 -1.48E-05
14 OT DIIS 0.15E+00 1.4 0.00000141 -3800.0234047565 -5.98E-06
15 OT DIIS 0.15E+00 1.4 0.00000104 -3800.0234080320 -3.28E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1779.9999999697 0.0000000303
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000297
Total charge density g-space grids: 0.0000000297
Overlap energy of the core charge distribution: 0.00001263281156
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.35717041983298
Hartree energy: 4106.64461067239426
Exchange-correlation energy: -928.55111737504581
Total energy: -3800.02340803198422
outer SCF iter = 1 RMS gradient = 0.10E-05 energy = -3800.0234080320
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.1 0.00000074 -3800.0234102446 -2.21E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1779.9999999697 0.0000000303
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000297
Total charge density g-space grids: 0.0000000297
Overlap energy of the core charge distribution: 0.00001263281156
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.35709905803924
Hartree energy: 4106.64466538823035
Exchange-correlation energy: -928.55110294171470
Total energy: -3800.02341024461111
outer SCF iter = 2 RMS gradient = 0.74E-06 energy = -3800.0234102446
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.023410244611114
MD| ***************************************************************************
MD| Step number 21092
MD| Time [fs] 10546.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.146301 20.967219
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002341024E+04 -0.379999092296E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00241706 -3794.6136612318 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139772 -3797.7274747084 -3.11E+00
3 OT DIIS 0.15E+00 1.4 0.00055453 -3799.4281188337 -1.70E+00
4 OT DIIS 0.15E+00 1.4 0.00030826 -3799.7840702140 -3.56E-01
5 OT DIIS 0.15E+00 1.4 0.00018046 -3799.9274632996 -1.43E-01
6 OT DIIS 0.15E+00 1.4 0.00009542 -3799.9877361947 -6.03E-02
7 OT DIIS 0.15E+00 1.4 0.00005225 -3800.0040957461 -1.64E-02
8 OT DIIS 0.15E+00 1.4 0.00002719 -3800.0091262949 -5.03E-03
9 OT DIIS 0.15E+00 1.4 0.00001409 -3800.0105088150 -1.38E-03
10 OT DIIS 0.15E+00 1.4 0.00000898 -3800.0108202661 -3.11E-04
11 OT DIIS 0.15E+00 1.4 0.00000481 -3800.0109737517 -1.53E-04
12 OT DIIS 0.15E+00 1.4 0.00000305 -3800.0110123235 -3.86E-05
13 OT DIIS 0.15E+00 1.4 0.00000181 -3800.0110287520 -1.64E-05
14 OT DIIS 0.15E+00 1.4 0.00000123 -3800.0110335519 -4.80E-06
15 OT DIIS 0.15E+00 1.4 0.00000092 -3800.0110355219 -1.97E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001149 -0.0000001149
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001155
Total charge density g-space grids: -0.0000001155
Overlap energy of the core charge distribution: 0.00001347337935
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.95248508676468
Hartree energy: 4106.95141690354922
Exchange-correlation energy: -928.44086660358812
Total energy: -3800.01103552187215
outer SCF iter = 1 RMS gradient = 0.92E-06 energy = -3800.0110355219
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.011035521872145
MD| ***************************************************************************
MD| Step number 21100
MD| Time [fs] 10550.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.269860 20.975653
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001103552E+04 -0.379999099663E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00239702 -3794.6956844543 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139052 -3797.7627656641 -3.07E+00
3 OT DIIS 0.15E+00 1.4 0.00054788 -3799.4516107175 -1.69E+00
4 OT DIIS 0.15E+00 1.4 0.00030702 -3799.7984050903 -3.47E-01
5 OT DIIS 0.15E+00 1.4 0.00017919 -3799.9417544300 -1.43E-01
6 OT DIIS 0.15E+00 1.4 0.00009401 -3800.0016385930 -5.99E-02
7 OT DIIS 0.15E+00 1.4 0.00005168 -3800.0174130115 -1.58E-02
8 OT DIIS 0.15E+00 1.4 0.00002718 -3800.0223082890 -4.90E-03
9 OT DIIS 0.15E+00 1.4 0.00001421 -3800.0236916238 -1.38E-03
10 OT DIIS 0.15E+00 1.4 0.00000912 -3800.0240110951 -3.19E-04
11 OT DIIS 0.15E+00 1.4 0.00000499 -3800.0241712740 -1.60E-04
12 OT DIIS 0.15E+00 1.4 0.00000317 -3800.0242148931 -4.36E-05
13 OT DIIS 0.15E+00 1.4 0.00000204 -3800.0242325097 -1.76E-05
14 OT DIIS 0.15E+00 1.4 0.00000144 -3800.0242390262 -6.52E-06
15 OT DIIS 0.15E+00 1.4 0.00000109 -3800.0242421232 -3.10E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1779.9999999740 0.0000000260
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000253
Total charge density g-space grids: 0.0000000253
Overlap energy of the core charge distribution: 0.00001128002277
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.24239055173985
Hartree energy: 4105.99936147518565
Exchange-correlation energy: -928.79192104814945
Total energy: -3800.02424212317965
outer SCF iter = 1 RMS gradient = 0.11E-05 energy = -3800.0242421232
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000077 -3800.0242444604 -2.34E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1779.9999999740 0.0000000260
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000253
Total charge density g-space grids: 0.0000000253
Overlap energy of the core charge distribution: 0.00001128002277
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.24302428978035
Hartree energy: 4105.99885050372359
Exchange-correlation energy: -928.79204615198023
Total energy: -3800.02424446043142
outer SCF iter = 2 RMS gradient = 0.77E-06 energy = -3800.0242444604
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.024244460431419
MD| ***************************************************************************
MD| Step number 21108
MD| Time [fs] 10554.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.176353 20.990602
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002424446E+04 -0.379999111495E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00238492 -3794.7125032290 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138726 -3797.7527966873 -3.04E+00
3 OT DIIS 0.15E+00 1.4 0.00054335 -3799.4381950297 -1.69E+00
4 OT DIIS 0.15E+00 1.4 0.00030518 -3799.7792104545 -3.41E-01
5 OT DIIS 0.15E+00 1.4 0.00017772 -3799.9216956002 -1.42E-01
6 OT DIIS 0.15E+00 1.4 0.00009322 -3799.9806343147 -5.89E-02
7 OT DIIS 0.15E+00 1.4 0.00005139 -3799.9960971360 -1.55E-02
8 OT DIIS 0.15E+00 1.4 0.00002713 -3800.0009095640 -4.81E-03
9 OT DIIS 0.15E+00 1.4 0.00001416 -3800.0022856089 -1.38E-03
10 OT DIIS 0.15E+00 1.4 0.00000904 -3800.0026025302 -3.17E-04
11 OT DIIS 0.15E+00 1.4 0.00000493 -3800.0027575426 -1.55E-04
12 OT DIIS 0.15E+00 1.4 0.00000277 -3800.0028038782 -4.63E-05
13 OT DIIS 0.15E+00 1.4 0.00000183 -3800.0028159719 -1.21E-05
14 OT DIIS 0.15E+00 1.4 0.00000121 -3800.0028210650 -5.09E-06
15 OT DIIS 0.15E+00 1.4 0.00000088 -3800.0028231157 -2.05E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000015 -0.0000000015
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00001365356555
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.57800469644826
Hartree energy: 4107.20130602345580
Exchange-correlation energy: -928.30806310718071
Total energy: -3800.00282311568935
outer SCF iter = 1 RMS gradient = 0.88E-06 energy = -3800.0028231157
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.002823115689353
MD| ***************************************************************************
MD| Step number 21116
MD| Time [fs] 10558.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.541770 20.999430
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000282312E+04 -0.379999115547E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00239494 -3794.7129363586 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138825 -3797.7728211315 -3.06E+00
3 OT DIIS 0.15E+00 1.4 0.00054727 -3799.4555491592 -1.68E+00
4 OT DIIS 0.15E+00 1.4 0.00030688 -3799.8008745581 -3.45E-01
5 OT DIIS 0.15E+00 1.4 0.00017705 -3799.9453750128 -1.45E-01
6 OT DIIS 0.15E+00 1.4 0.00009204 -3800.0039911575 -5.86E-02
7 OT DIIS 0.15E+00 1.4 0.00005071 -3800.0190285387 -1.50E-02
8 OT DIIS 0.15E+00 1.4 0.00002666 -3800.0237257975 -4.70E-03
9 OT DIIS 0.15E+00 1.4 0.00001402 -3800.0250536874 -1.33E-03
10 OT DIIS 0.15E+00 1.4 0.00000857 -3800.0253850032 -3.31E-04
11 OT DIIS 0.15E+00 1.4 0.00000475 -3800.0255225913 -1.38E-04
12 OT DIIS 0.15E+00 1.4 0.00000319 -3800.0255589224 -3.63E-05
13 OT DIIS 0.15E+00 1.4 0.00000170 -3800.0255797763 -2.09E-05
14 OT DIIS 0.15E+00 1.4 0.00000119 -3800.0255844083 -4.63E-06
15 OT DIIS 0.15E+00 1.4 0.00000088 -3800.0255866750 -2.27E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999189 0.0000000811
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000805
Total charge density g-space grids: 0.0000000805
Overlap energy of the core charge distribution: 0.00001694660085
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.86715557923799
Hartree energy: 4105.52806130620411
Exchange-correlation energy: -928.94673612506097
Total energy: -3800.02558667499670
outer SCF iter = 1 RMS gradient = 0.88E-06 energy = -3800.0255866750
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.025586674996703
MD| ***************************************************************************
MD| Step number 21124
MD| Time [fs] 10562.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.683765 21.008468
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002558667E+04 -0.379999127140E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243358 -3794.5489859382 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140576 -3797.7043331498 -3.16E+00
3 OT DIIS 0.15E+00 1.4 0.00055726 -3799.4211375545 -1.72E+00
4 OT DIIS 0.15E+00 1.4 0.00031093 -3799.7785756070 -3.57E-01
5 OT DIIS 0.15E+00 1.4 0.00018234 -3799.9236348973 -1.45E-01
6 OT DIIS 0.15E+00 1.4 0.00009554 -3799.9851178430 -6.15E-02
7 OT DIIS 0.15E+00 1.4 0.00005262 -3800.0013667892 -1.62E-02
8 OT DIIS 0.15E+00 1.4 0.00002761 -3800.0064456625 -5.08E-03
9 OT DIIS 0.15E+00 1.4 0.00001446 -3800.0078703596 -1.42E-03
10 OT DIIS 0.15E+00 1.4 0.00000921 -3800.0082020272 -3.32E-04
11 OT DIIS 0.15E+00 1.5 0.00000508 -3800.0083637196 -1.62E-04
12 OT DIIS 0.15E+00 1.4 0.00000314 -3800.0084100899 -4.64E-05
13 OT DIIS 0.15E+00 1.4 0.00000204 -3800.0084268554 -1.68E-05
14 OT DIIS 0.15E+00 1.4 0.00000142 -3800.0084334017 -6.55E-06
15 OT DIIS 0.15E+00 1.4 0.00000106 -3800.0084363655 -2.96E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1779.9999999620 0.0000000380
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000374
Total charge density g-space grids: 0.0000000374
Overlap energy of the core charge distribution: 0.00001108943137
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.85224796814828
Hartree energy: 4106.99121373964408
Exchange-correlation energy: -928.37782478072472
Total energy: -3800.00843636547961
outer SCF iter = 1 RMS gradient = 0.11E-05 energy = -3800.0084363655
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.1 0.00000075 -3800.0084385309 -2.17E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1779.9999999620 0.0000000380
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000374
Total charge density g-space grids: 0.0000000374
Overlap energy of the core charge distribution: 0.00001108943137
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.85188239365607
Hartree energy: 4106.99150462833495
Exchange-correlation energy: -928.37775226033705
Total energy: -3800.00843853089373
outer SCF iter = 2 RMS gradient = 0.75E-06 energy = -3800.0084385309
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.008438530893727
MD| ***************************************************************************
MD| Step number 21132
MD| Time [fs] 10566.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.315385 21.022589
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000843853E+04 -0.379999132768E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243293 -3794.5668712422 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140759 -3797.7222391565 -3.16E+00
3 OT DIIS 0.15E+00 1.4 0.00055872 -3799.4471222761 -1.72E+00
4 OT DIIS 0.15E+00 1.4 0.00031161 -3799.8062246250 -3.59E-01
5 OT DIIS 0.15E+00 1.4 0.00018545 -3799.9494483367 -1.43E-01
6 OT DIIS 0.15E+00 1.4 0.00009711 -3800.0132428144 -6.38E-02
7 OT DIIS 0.15E+00 1.4 0.00005276 -3800.0302148752 -1.70E-02
8 OT DIIS 0.15E+00 1.4 0.00002739 -3800.0353340031 -5.12E-03
9 OT DIIS 0.15E+00 1.4 0.00001432 -3800.0367302124 -1.40E-03
10 OT DIIS 0.15E+00 1.4 0.00000914 -3800.0370530912 -3.23E-04
11 OT DIIS 0.15E+00 1.4 0.00000493 -3800.0372129148 -1.60E-04
12 OT DIIS 0.15E+00 1.4 0.00000310 -3800.0372546416 -4.17E-05
13 OT DIIS 0.15E+00 1.4 0.00000183 -3800.0372718135 -1.72E-05
14 OT DIIS 0.15E+00 1.4 0.00000127 -3800.0372766330 -4.82E-06
15 OT DIIS 0.15E+00 1.4 0.00000094 -3800.0372787825 -2.15E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998251 0.0000001749
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001743
Total charge density g-space grids: 0.0000001743
Overlap energy of the core charge distribution: 0.00001196151159
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.79336736339974
Hartree energy: 4106.30122837391718
Exchange-correlation energy: -928.65780209937009
Total energy: -3800.03727878251902
outer SCF iter = 1 RMS gradient = 0.94E-06 energy = -3800.0372787825
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.037278782519024
MD| ***************************************************************************
MD| Step number 21140
MD| Time [fs] 10570.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.350772 21.030027
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003727878E+04 -0.379999147449E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00237023 -3794.8702774469 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00136900 -3797.8637538642 -2.99E+00
3 OT DIIS 0.15E+00 1.4 0.00054180 -3799.4914557912 -1.63E+00
4 OT DIIS 0.15E+00 1.4 0.00030158 -3799.8296500170 -3.38E-01
5 OT DIIS 0.15E+00 1.4 0.00017633 -3799.9662935451 -1.37E-01
6 OT DIIS 0.15E+00 1.4 0.00009266 -3800.0234410393 -5.71E-02
7 OT DIIS 0.15E+00 1.4 0.00005119 -3800.0386076183 -1.52E-02
8 OT DIIS 0.15E+00 1.4 0.00002688 -3800.0433737156 -4.77E-03
9 OT DIIS 0.15E+00 1.4 0.00001393 -3800.0447154541 -1.34E-03
10 OT DIIS 0.15E+00 1.4 0.00000874 -3800.0450222045 -3.07E-04
11 OT DIIS 0.15E+00 1.4 0.00000477 -3800.0451637365 -1.42E-04
12 OT DIIS 0.15E+00 1.4 0.00000259 -3800.0452070367 -4.33E-05
13 OT DIIS 0.15E+00 1.4 0.00000169 -3800.0452174455 -1.04E-05
14 OT DIIS 0.15E+00 1.4 0.00000110 -3800.0452216657 -4.22E-06
15 OT DIIS 0.15E+00 1.4 0.00000077 -3800.0452233085 -1.64E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999245 0.0000000755
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000749
Total charge density g-space grids: 0.0000000749
Overlap energy of the core charge distribution: 0.00001353785070
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.95164596161885
Hartree energy: 4106.16986928301139
Exchange-correlation energy: -928.69266770903573
Total energy: -3800.04522330853342
outer SCF iter = 1 RMS gradient = 0.77E-06 energy = -3800.0452233085
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.045223308533423
MD| ***************************************************************************
MD| Step number 21148
MD| Time [fs] 10574.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.404704 21.037425
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004522331E+04 -0.379999164193E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00236344 -3794.8446258399 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00136886 -3797.8236519482 -2.98E+00
3 OT DIIS 0.15E+00 1.4 0.00054192 -3799.4574144960 -1.63E+00
4 OT DIIS 0.15E+00 1.4 0.00030258 -3799.7964032258 -3.39E-01
5 OT DIIS 0.15E+00 1.4 0.00017577 -3799.9355554278 -1.39E-01
6 OT DIIS 0.15E+00 1.4 0.00009187 -3799.9929861704 -5.74E-02
7 OT DIIS 0.15E+00 1.4 0.00005100 -3800.0079644191 -1.50E-02
8 OT DIIS 0.15E+00 1.4 0.00002690 -3800.0127449375 -4.78E-03
9 OT DIIS 0.15E+00 1.4 0.00001411 -3800.0141043293 -1.36E-03
10 OT DIIS 0.15E+00 1.4 0.00000895 -3800.0144250692 -3.21E-04
11 OT DIIS 0.15E+00 1.4 0.00000493 -3800.0145795272 -1.54E-04
12 OT DIIS 0.15E+00 1.4 0.00000335 -3800.0146192181 -3.97E-05
13 OT DIIS 0.15E+00 1.4 0.00000204 -3800.0146407990 -2.16E-05
14 OT DIIS 0.15E+00 1.4 0.00000143 -3800.0146476256 -6.83E-06
15 OT DIIS 0.15E+00 1.4 0.00000110 -3800.0146507717 -3.15E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000000035 -0.0000000035
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000041
Total charge density g-space grids: -0.0000000041
Overlap energy of the core charge distribution: 0.00001346331886
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.81816389745018
Hartree energy: 4107.00345136734541
Exchange-correlation energy: -928.36219511786271
Total energy: -3800.01465077172634
outer SCF iter = 1 RMS gradient = 0.11E-05 energy = -3800.0146507717
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.1 0.00000078 -3800.0146532519 -2.48E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000000035 -0.0000000035
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000041
Total charge density g-space grids: -0.0000000041
Overlap energy of the core charge distribution: 0.00001346331886
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.81829766354713
Hartree energy: 4107.00333357846011
Exchange-correlation energy: -928.36221357525415
Total energy: -3800.01465325190566
outer SCF iter = 2 RMS gradient = 0.78E-06 energy = -3800.0146532519
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.014653251905656
MD| ***************************************************************************
MD| Step number 21156
MD| Time [fs] 10578.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.582014 21.051238
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001465325E+04 -0.379999171188E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00242523 -3794.6044982896 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140324 -3797.7399491130 -3.14E+00
3 OT DIIS 0.15E+00 1.4 0.00055594 -3799.4549035313 -1.71E+00
4 OT DIIS 0.15E+00 1.4 0.00030971 -3799.8110844997 -3.56E-01
5 OT DIIS 0.15E+00 1.4 0.00018200 -3799.9546194829 -1.44E-01
6 OT DIIS 0.15E+00 1.4 0.00009547 -3800.0160903515 -6.15E-02
7 OT DIIS 0.15E+00 1.4 0.00005223 -3800.0324430990 -1.64E-02
8 OT DIIS 0.15E+00 1.4 0.00002732 -3800.0374519357 -5.01E-03
9 OT DIIS 0.15E+00 1.4 0.00001448 -3800.0388318162 -1.38E-03
10 OT DIIS 0.15E+00 1.4 0.00000904 -3800.0391731276 -3.41E-04
11 OT DIIS 0.15E+00 1.4 0.00000490 -3800.0393301320 -1.57E-04
12 OT DIIS 0.15E+00 1.4 0.00000327 -3800.0393687641 -3.86E-05
13 OT DIIS 0.15E+00 1.4 0.00000192 -3800.0393887652 -2.00E-05
14 OT DIIS 0.15E+00 1.4 0.00000133 -3800.0393944239 -5.66E-06
15 OT DIIS 0.15E+00 1.4 0.00000099 -3800.0393970018 -2.58E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000914 -0.0000000914
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000920
Total charge density g-space grids: -0.0000000920
Overlap energy of the core charge distribution: 0.00001204507146
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.49286690210920
Hartree energy: 4105.78878997905667
Exchange-correlation energy: -928.84698154605144
Total energy: -3800.03939700179217
outer SCF iter = 1 RMS gradient = 0.99E-06 energy = -3800.0393970018
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.039397001792167
MD| ***************************************************************************
MD| Step number 21164
MD| Time [fs] 10582.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.568424 21.058708
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003939700E+04 -0.379999185337E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00242726 -3794.5937837779 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139887 -3797.7300596649 -3.14E+00
3 OT DIIS 0.15E+00 1.4 0.00055258 -3799.4257291247 -1.70E+00
4 OT DIIS 0.15E+00 1.4 0.00030596 -3799.7771276859 -3.51E-01
5 OT DIIS 0.15E+00 1.4 0.00017851 -3799.9176605583 -1.41E-01
6 OT DIIS 0.15E+00 1.4 0.00009384 -3799.9762755251 -5.86E-02
7 OT DIIS 0.15E+00 1.4 0.00005196 -3799.9918758531 -1.56E-02
8 OT DIIS 0.15E+00 1.4 0.00002727 -3799.9968156417 -4.94E-03
9 OT DIIS 0.15E+00 1.4 0.00001421 -3799.9981999261 -1.38E-03
10 OT DIIS 0.15E+00 1.4 0.00000893 -3799.9985201471 -3.20E-04
11 OT DIIS 0.15E+00 1.4 0.00000486 -3799.9986703713 -1.50E-04
12 OT DIIS 0.15E+00 1.4 0.00000297 -3799.9987118745 -4.15E-05
13 OT DIIS 0.15E+00 1.5 0.00000193 -3799.9987262701 -1.44E-05
14 OT DIIS 0.15E+00 1.4 0.00000127 -3799.9987320933 -5.82E-06
15 OT DIIS 0.15E+00 1.4 0.00000093 -3799.9987343372 -2.24E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001980 -0.0000001980
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001986
Total charge density g-space grids: -0.0000001986
Overlap energy of the core charge distribution: 0.00000993492909
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.36645188544617
Hartree energy: 4107.34963210725618
Exchange-correlation energy: -928.24074388281201
Total energy: -3799.99873433715948
outer SCF iter = 1 RMS gradient = 0.93E-06 energy = -3799.9987343372
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.998734337159476
MD| ***************************************************************************
MD| Step number 21172
MD| Time [fs] 10586.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.365604 21.065395
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999873434E+04 -0.379999187332E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00238028 -3794.7799816836 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137809 -3797.8012834247 -3.02E+00
3 OT DIIS 0.15E+00 1.4 0.00054632 -3799.4564047774 -1.66E+00
4 OT DIIS 0.15E+00 1.4 0.00030472 -3799.8004915376 -3.44E-01
5 OT DIIS 0.15E+00 1.4 0.00018053 -3799.9384459153 -1.38E-01
6 OT DIIS 0.15E+00 1.4 0.00009336 -3799.9994791062 -6.10E-02
7 OT DIIS 0.15E+00 1.4 0.00005082 -3800.0150722885 -1.56E-02
8 OT DIIS 0.15E+00 1.4 0.00002660 -3800.0197984120 -4.73E-03
9 OT DIIS 0.15E+00 1.4 0.00001397 -3800.0211147314 -1.32E-03
10 OT DIIS 0.15E+00 1.4 0.00000890 -3800.0214246865 -3.10E-04
11 OT DIIS 0.15E+00 1.4 0.00000483 -3800.0215769476 -1.52E-04
12 OT DIIS 0.15E+00 1.4 0.00000313 -3800.0216161812 -3.92E-05
13 OT DIIS 0.15E+00 1.4 0.00000185 -3800.0216343153 -1.81E-05
14 OT DIIS 0.15E+00 1.4 0.00000132 -3800.0216393635 -5.05E-06
15 OT DIIS 0.15E+00 1.4 0.00000099 -3800.0216418911 -2.53E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001285 -0.0000001285
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001291
Total charge density g-space grids: -0.0000001291
Overlap energy of the core charge distribution: 0.00001470242820
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.28036798506355
Hartree energy: 4105.95887838858744
Exchange-correlation energy: -928.78681858517757
Total energy: -3800.02164189107680
outer SCF iter = 1 RMS gradient = 0.99E-06 energy = -3800.0216418911
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.021641891076797
MD| ***************************************************************************
MD| Step number 21180
MD| Time [fs] 10590.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.234503 21.071539
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002164189E+04 -0.379999195765E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00237393 -3794.8526837546 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137274 -3797.8569358190 -3.00E+00
3 OT DIIS 0.15E+00 1.4 0.00054405 -3799.4964083106 -1.64E+00
4 OT DIIS 0.15E+00 1.4 0.00030231 -3799.8392004921 -3.43E-01
5 OT DIIS 0.15E+00 1.4 0.00017567 -3799.9776744831 -1.38E-01
6 OT DIIS 0.15E+00 1.4 0.00009301 -3800.0342919850 -5.66E-02
7 OT DIIS 0.15E+00 1.4 0.00005162 -3800.0496015478 -1.53E-02
8 OT DIIS 0.15E+00 1.4 0.00002716 -3800.0544781777 -4.88E-03
9 OT DIIS 0.15E+00 1.4 0.00001422 -3800.0558505004 -1.37E-03
10 OT DIIS 0.15E+00 1.4 0.00000889 -3800.0561747878 -3.24E-04
11 OT DIIS 0.15E+00 1.4 0.00000487 -3800.0563219031 -1.47E-04
12 OT DIIS 0.15E+00 1.4 0.00000264 -3800.0563676891 -4.58E-05
13 OT DIIS 0.15E+00 1.4 0.00000174 -3800.0563783384 -1.06E-05
14 OT DIIS 0.15E+00 1.4 0.00000112 -3800.0563829582 -4.62E-06
15 OT DIIS 0.15E+00 1.4 0.00000078 -3800.0563846975 -1.74E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999120 0.0000000880
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000873
Total charge density g-space grids: 0.0000000873
Overlap energy of the core charge distribution: 0.00001339684125
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.11127093421601
Hartree energy: 4106.76783196190263
Exchange-correlation energy: -928.46141660847411
Total energy: -3800.05638469749283
outer SCF iter = 1 RMS gradient = 0.78E-06 energy = -3800.0563846975
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.056384697492831
MD| ***************************************************************************
MD| Step number 21188
MD| Time [fs] 10594.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.480210 21.078212
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005638470E+04 -0.379999213612E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00238789 -3794.7668865569 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138065 -3797.8054643828 -3.04E+00
3 OT DIIS 0.15E+00 1.4 0.00054950 -3799.4651235868 -1.66E+00
4 OT DIIS 0.15E+00 1.4 0.00030594 -3799.8147197185 -3.50E-01
5 OT DIIS 0.15E+00 1.4 0.00017900 -3799.9557405769 -1.41E-01
6 OT DIIS 0.15E+00 1.4 0.00009364 -3800.0153301499 -5.96E-02
7 OT DIIS 0.15E+00 1.4 0.00005125 -3800.0310237258 -1.57E-02
8 OT DIIS 0.15E+00 1.4 0.00002665 -3800.0358666997 -4.84E-03
9 OT DIIS 0.15E+00 1.4 0.00001383 -3800.0371923802 -1.33E-03
10 OT DIIS 0.15E+00 1.4 0.00000877 -3800.0374952751 -3.03E-04
11 OT DIIS 0.15E+00 1.4 0.00000477 -3800.0376412430 -1.46E-04
12 OT DIIS 0.15E+00 1.4 0.00000317 -3800.0376783206 -3.71E-05
13 OT DIIS 0.15E+00 1.4 0.00000181 -3800.0376976904 -1.94E-05
14 OT DIIS 0.15E+00 1.4 0.00000128 -3800.0377025971 -4.91E-06
15 OT DIIS 0.15E+00 1.4 0.00000096 -3800.0377049661 -2.37E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999816 0.0000000184
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000178
Total charge density g-space grids: 0.0000000178
Overlap energy of the core charge distribution: 0.00001069540352
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.54035765192748
Hartree energy: 4106.46922573627671
Exchange-correlation energy: -928.57321466772760
Total energy: -3800.03770496609832
outer SCF iter = 1 RMS gradient = 0.96E-06 energy = -3800.0377049661
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.037704966098318
MD| ***************************************************************************
MD| Step number 21196
MD| Time [fs] 10598.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.410029 21.084531
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003770497E+04 -0.379999225961E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00236828 -3794.8720282447 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00136639 -3797.8590016608 -2.99E+00
3 OT DIIS 0.15E+00 1.4 0.00054228 -3799.4793476780 -1.62E+00
4 OT DIIS 0.15E+00 1.4 0.00030102 -3799.8185587983 -3.39E-01
5 OT DIIS 0.15E+00 1.4 0.00017839 -3799.9528734789 -1.34E-01
6 OT DIIS 0.15E+00 1.4 0.00009402 -3800.0117377138 -5.89E-02
7 OT DIIS 0.15E+00 1.4 0.00005157 -3800.0276095603 -1.59E-02
8 OT DIIS 0.15E+00 1.4 0.00002712 -3800.0325120529 -4.90E-03
9 OT DIIS 0.15E+00 1.4 0.00001440 -3800.0338860048 -1.37E-03
10 OT DIIS 0.15E+00 1.4 0.00000924 -3800.0342191368 -3.33E-04
11 OT DIIS 0.15E+00 1.4 0.00000525 -3800.0343836515 -1.65E-04
12 OT DIIS 0.15E+00 1.4 0.00000323 -3800.0344363890 -5.27E-05
13 OT DIIS 0.15E+00 1.4 0.00000218 -3800.0344546694 -1.83E-05
14 OT DIIS 0.15E+00 1.4 0.00000156 -3800.0344626359 -7.97E-06
15 OT DIIS 0.15E+00 1.4 0.00000117 -3800.0344666254 -3.99E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000000086 -0.0000000086
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000093
Total charge density g-space grids: -0.0000000093
Overlap energy of the core charge distribution: 0.00001314612987
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.90932343417080
Hartree energy: 4106.21423726151716
Exchange-correlation energy: -928.68395608525111
Total energy: -3800.03446662541228
outer SCF iter = 1 RMS gradient = 0.12E-05 energy = -3800.0344666254
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.1 0.00000083 -3800.0344694777 -2.85E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000000086 -0.0000000086
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000093
Total charge density g-space grids: -0.0000000093
Overlap energy of the core charge distribution: 0.00001314612987
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.90967976020056
Hartree energy: 4106.21397656635327
Exchange-correlation energy: -928.68405456839548
Total energy: -3800.03446947769044
outer SCF iter = 2 RMS gradient = 0.83E-06 energy = -3800.0344694777
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.034469477690436
MD| ***************************************************************************
MD| Step number 21204
MD| Time [fs] 10602.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.301080 21.095715
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003446948E+04 -0.379999237157E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00236697 -3794.8452750220 -3.79E+03
2 OT DIIS 0.15E+00 1.3 0.00136624 -3797.8286956508 -2.98E+00
3 OT DIIS 0.15E+00 1.4 0.00054119 -3799.4496628636 -1.62E+00
4 OT DIIS 0.15E+00 1.4 0.00030045 -3799.7865771387 -3.37E-01
5 OT DIIS 0.15E+00 1.4 0.00017476 -3799.9227035945 -1.36E-01
6 OT DIIS 0.15E+00 1.4 0.00009159 -3799.9791739566 -5.65E-02
7 OT DIIS 0.15E+00 1.4 0.00005058 -3799.9941080128 -1.49E-02
8 OT DIIS 0.15E+00 1.4 0.00002650 -3799.9988068386 -4.70E-03
9 OT DIIS 0.15E+00 1.4 0.00001376 -3800.0001189844 -1.31E-03
10 OT DIIS 0.15E+00 1.4 0.00000863 -3800.0004214083 -3.02E-04
11 OT DIIS 0.15E+00 1.4 0.00000463 -3800.0005627042 -1.41E-04
12 OT DIIS 0.15E+00 1.4 0.00000310 -3800.0005962682 -3.36E-05
13 OT DIIS 0.15E+00 1.4 0.00000173 -3800.0006144923 -1.82E-05
14 OT DIIS 0.15E+00 1.4 0.00000116 -3800.0006190104 -4.52E-06
15 OT DIIS 0.15E+00 1.4 0.00000086 -3800.0006208517 -1.84E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000099 -0.0000000099
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000105
Total charge density g-space grids: -0.0000000105
Overlap energy of the core charge distribution: 0.00001556067085
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.51296428148999
Hartree energy: 4106.52446795325341
Exchange-correlation energy: -928.56398426518126
Total energy: -3800.00062085174568
outer SCF iter = 1 RMS gradient = 0.86E-06 energy = -3800.0006208517
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.000620851745680
MD| ***************************************************************************
MD| Step number 21212
MD| Time [fs] 10606.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.469063 21.101880
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000062085E+04 -0.379999239300E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243041 -3794.5462174357 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140818 -3797.6970394491 -3.15E+00
3 OT DIIS 0.15E+00 1.4 0.00055811 -3799.4260915657 -1.73E+00
4 OT DIIS 0.15E+00 1.4 0.00031082 -3799.7850457762 -3.59E-01
5 OT DIIS 0.15E+00 1.4 0.00018330 -3799.9291286265 -1.44E-01
6 OT DIIS 0.15E+00 1.4 0.00009589 -3799.9915075555 -6.24E-02
7 OT DIIS 0.15E+00 1.4 0.00005283 -3800.0079151308 -1.64E-02
8 OT DIIS 0.15E+00 1.4 0.00002777 -3800.0130471732 -5.13E-03
9 OT DIIS 0.15E+00 1.4 0.00001470 -3800.0144876340 -1.44E-03
10 OT DIIS 0.15E+00 1.4 0.00000942 -3800.0148336961 -3.46E-04
11 OT DIIS 0.15E+00 1.4 0.00000525 -3800.0150059205 -1.72E-04
12 OT DIIS 0.15E+00 1.4 0.00000338 -3800.0150548899 -4.90E-05
13 OT DIIS 0.15E+00 1.4 0.00000218 -3800.0150754429 -2.06E-05
14 OT DIIS 0.15E+00 1.4 0.00000154 -3800.0150832414 -7.80E-06
15 OT DIIS 0.15E+00 1.4 0.00000117 -3800.0150868594 -3.62E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000001026 -0.0000001026
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001032
Total charge density g-space grids: -0.0000001032
Overlap energy of the core charge distribution: 0.00001466772473
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.26023890863416
Hartree energy: 4105.98268257603013
Exchange-correlation energy: -928.78393862984024
Total energy: -3800.01508685942918
outer SCF iter = 1 RMS gradient = 0.12E-05 energy = -3800.0150868594
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000083 -3800.0150896517 -2.79E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000001026 -0.0000001026
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001032
Total charge density g-space grids: -0.0000001032
Overlap energy of the core charge distribution: 0.00001466772473
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.26073456853192
Hartree energy: 4105.98226580519986
Exchange-correlation energy: -928.78402031122459
Total energy: -3800.01508965174617
outer SCF iter = 2 RMS gradient = 0.83E-06 energy = -3800.0150896517
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.015089651746166
MD| ***************************************************************************
MD| Step number 21220
MD| Time [fs] 10610.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.097120 21.112046
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001508965E+04 -0.379999245075E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00245858 -3794.4487818309 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142303 -3797.6729607366 -3.22E+00
3 OT DIIS 0.15E+00 1.4 0.00056161 -3799.4355042776 -1.76E+00
4 OT DIIS 0.15E+00 1.4 0.00031394 -3799.7987542007 -3.63E-01
5 OT DIIS 0.15E+00 1.4 0.00018563 -3799.9454862473 -1.47E-01
6 OT DIIS 0.15E+00 1.4 0.00009814 -3800.0088752913 -6.34E-02
7 OT DIIS 0.15E+00 1.4 0.00005404 -3800.0260637162 -1.72E-02
8 OT DIIS 0.15E+00 1.4 0.00002825 -3800.0314437030 -5.38E-03
9 OT DIIS 0.15E+00 1.4 0.00001483 -3800.0329311443 -1.49E-03
10 OT DIIS 0.15E+00 1.4 0.00000942 -3800.0332818518 -3.51E-04
11 OT DIIS 0.15E+00 1.4 0.00000528 -3800.0334489831 -1.67E-04
12 OT DIIS 0.15E+00 1.4 0.00000299 -3800.0335041273 -5.51E-05
13 OT DIIS 0.15E+00 1.4 0.00000202 -3800.0335191781 -1.51E-05
14 OT DIIS 0.15E+00 1.4 0.00000143 -3800.0335257685 -6.59E-06
15 OT DIIS 0.15E+00 1.4 0.00000106 -3800.0335290862 -3.32E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000001363 -0.0000001363
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001369
Total charge density g-space grids: -0.0000001369
Overlap energy of the core charge distribution: 0.00001250908680
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.06014767240094
Hartree energy: 4106.83162922192059
Exchange-correlation energy: -928.45123410758902
Total energy: -3800.03352908615943
outer SCF iter = 1 RMS gradient = 0.11E-05 energy = -3800.0335290862
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000075 -3800.0335313370 -2.25E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000001363 -0.0000001363
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001369
Total charge density g-space grids: -0.0000001369
Overlap energy of the core charge distribution: 0.00001250908680
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.06055064395605
Hartree energy: 4106.83132545126318
Exchange-correlation energy: -928.45133555937025
Total energy: -3800.03353133704286
outer SCF iter = 2 RMS gradient = 0.75E-06 energy = -3800.0335313370
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.033531337042859
MD| ***************************************************************************
MD| Step number 21228
MD| Time [fs] 10614.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.435124 21.122827
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003353134E+04 -0.379999255320E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00240990 -3794.6517538293 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139593 -3797.7491825178 -3.10E+00
3 OT DIIS 0.15E+00 1.4 0.00055288 -3799.4488591916 -1.70E+00
4 OT DIIS 0.15E+00 1.4 0.00030765 -3799.8022881275 -3.53E-01
5 OT DIIS 0.15E+00 1.4 0.00017870 -3799.9456352016 -1.43E-01
6 OT DIIS 0.15E+00 1.4 0.00009363 -3800.0048064814 -5.92E-02
7 OT DIIS 0.15E+00 1.4 0.00005156 -3800.0204254369 -1.56E-02
8 OT DIIS 0.15E+00 1.4 0.00002706 -3800.0253214954 -4.90E-03
9 OT DIIS 0.15E+00 1.4 0.00001423 -3800.0266981251 -1.38E-03
10 OT DIIS 0.15E+00 1.4 0.00000909 -3800.0270226734 -3.25E-04
11 OT DIIS 0.15E+00 1.4 0.00000502 -3800.0271825316 -1.60E-04
12 OT DIIS 0.15E+00 1.4 0.00000338 -3800.0272242602 -4.17E-05
13 OT DIIS 0.15E+00 1.4 0.00000202 -3800.0272466984 -2.24E-05
14 OT DIIS 0.15E+00 1.4 0.00000144 -3800.0272532054 -6.51E-06
15 OT DIIS 0.15E+00 1.4 0.00000110 -3800.0272563481 -3.14E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000000631 -0.0000000631
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000637
Total charge density g-space grids: -0.0000000637
Overlap energy of the core charge distribution: 0.00001352108589
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.82411535319125
Hartree energy: 4106.27599020489379
Exchange-correlation energy: -928.65329104526904
Total energy: -3800.02725634807575
outer SCF iter = 1 RMS gradient = 0.11E-05 energy = -3800.0272563481
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000077 -3800.0272588892 -2.54E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000000631 -0.0000000631
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000637
Total charge density g-space grids: -0.0000000637
Overlap energy of the core charge distribution: 0.00001352108589
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.82466264244704
Hartree energy: 4106.27555688888242
Exchange-correlation energy: -928.65340755961074
Total energy: -3800.02725888917303
outer SCF iter = 2 RMS gradient = 0.77E-06 energy = -3800.0272588892
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.027258889173027
MD| ***************************************************************************
MD| Step number 21236
MD| Time [fs] 10618.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.551375 21.133654
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002725889E+04 -0.379999263805E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00238057 -3794.8425172876 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137185 -3797.8593416969 -3.02E+00
3 OT DIIS 0.15E+00 1.4 0.00054363 -3799.4899544427 -1.63E+00
4 OT DIIS 0.15E+00 1.4 0.00030005 -3799.8310339948 -3.41E-01
5 OT DIIS 0.15E+00 1.4 0.00017679 -3799.9647808596 -1.34E-01
6 OT DIIS 0.15E+00 1.4 0.00009410 -3800.0218730038 -5.71E-02
7 OT DIIS 0.15E+00 1.4 0.00005186 -3800.0377038421 -1.58E-02
8 OT DIIS 0.15E+00 1.4 0.00002713 -3800.0426754614 -4.97E-03
9 OT DIIS 0.15E+00 1.4 0.00001430 -3800.0440563048 -1.38E-03
10 OT DIIS 0.15E+00 1.4 0.00000929 -3800.0443794647 -3.23E-04
11 OT DIIS 0.15E+00 1.4 0.00000532 -3800.0445452075 -1.66E-04
12 OT DIIS 0.15E+00 1.4 0.00000317 -3800.0446021526 -5.69E-05
13 OT DIIS 0.15E+00 1.4 0.00000221 -3800.0446199207 -1.78E-05
14 OT DIIS 0.15E+00 1.4 0.00000160 -3800.0446284900 -8.57E-06
15 OT DIIS 0.15E+00 1.4 0.00000122 -3800.0446328574 -4.37E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1779.9999999331 0.0000000669
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000662
Total charge density g-space grids: 0.0000000662
Overlap energy of the core charge distribution: 0.00001444743078
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.12351871021247
Hartree energy: 4106.77633664297900
Exchange-correlation energy: -928.47041827608416
Total energy: -3800.04463285744077
outer SCF iter = 1 RMS gradient = 0.12E-05 energy = -3800.0446328574
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000087 -3800.0446361767 -3.32E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1779.9999999331 0.0000000669
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000662
Total charge density g-space grids: 0.0000000662
Overlap energy of the core charge distribution: 0.00001444743078
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.12362295046842
Hartree energy: 4106.77624686987292
Exchange-correlation energy: -928.47043606253305
Total energy: -3800.04463617673900
outer SCF iter = 2 RMS gradient = 0.87E-06 energy = -3800.0446361767
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.044636176739004
MD| ***************************************************************************
MD| Step number 21244
MD| Time [fs] 10622.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.195468 21.143395
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004463618E+04 -0.379999276275E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00235529 -3794.9016491918 -3.79E+03
2 OT DIIS 0.15E+00 1.3 0.00136273 -3797.8583049333 -2.96E+00
3 OT DIIS 0.15E+00 1.4 0.00054192 -3799.4762549456 -1.62E+00
4 OT DIIS 0.15E+00 1.4 0.00030091 -3799.8158553936 -3.40E-01
5 OT DIIS 0.15E+00 1.4 0.00017458 -3799.9533263454 -1.37E-01
6 OT DIIS 0.15E+00 1.4 0.00009174 -3800.0098067526 -5.65E-02
7 OT DIIS 0.15E+00 1.4 0.00005068 -3800.0248188493 -1.50E-02
8 OT DIIS 0.15E+00 1.4 0.00002659 -3800.0295460058 -4.73E-03
9 OT DIIS 0.15E+00 1.4 0.00001384 -3800.0308688928 -1.32E-03
10 OT DIIS 0.15E+00 1.4 0.00000867 -3800.0311762978 -3.07E-04
11 OT DIIS 0.15E+00 1.4 0.00000462 -3800.0313197312 -1.43E-04
12 OT DIIS 0.15E+00 1.4 0.00000307 -3800.0313530944 -3.34E-05
13 OT DIIS 0.15E+00 1.4 0.00000168 -3800.0313707144 -1.76E-05
14 OT DIIS 0.15E+00 1.4 0.00000112 -3800.0313748324 -4.12E-06
15 OT DIIS 0.15E+00 1.4 0.00000081 -3800.0313764768 -1.64E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999938 0.0000000062
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000056
Total charge density g-space grids: 0.0000000056
Overlap energy of the core charge distribution: 0.00001031266559
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.66121163048047
Hartree energy: 4106.39867696787678
Exchange-correlation energy: -928.61719100582081
Total energy: -3800.03137647677613
outer SCF iter = 1 RMS gradient = 0.81E-06 energy = -3800.0313764768
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.031376476776131
MD| ***************************************************************************
MD| Step number 21252
MD| Time [fs] 10626.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.755342 21.149541
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003137648E+04 -0.379999285360E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00233456 -3794.9542766259 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00135486 -3797.8632569757 -2.91E+00
3 OT DIIS 0.15E+00 1.4 0.00053722 -3799.4671968096 -1.60E+00
4 OT DIIS 0.15E+00 1.4 0.00029915 -3799.8008481436 -3.34E-01
5 OT DIIS 0.15E+00 1.4 0.00017419 -3799.9362489921 -1.35E-01
6 OT DIIS 0.15E+00 1.4 0.00009153 -3799.9923932725 -5.61E-02
7 OT DIIS 0.15E+00 1.4 0.00005046 -3800.0073227385 -1.49E-02
8 OT DIIS 0.15E+00 1.4 0.00002642 -3800.0119952243 -4.67E-03
9 OT DIIS 0.15E+00 1.4 0.00001377 -3800.0133000201 -1.30E-03
10 OT DIIS 0.15E+00 1.4 0.00000876 -3800.0135991931 -2.99E-04
11 OT DIIS 0.15E+00 1.4 0.00000471 -3800.0137456809 -1.46E-04
12 OT DIIS 0.15E+00 1.4 0.00000296 -3800.0137835463 -3.79E-05
13 OT DIIS 0.15E+00 1.4 0.00000185 -3800.0137983545 -1.48E-05
14 OT DIIS 0.15E+00 1.4 0.00000123 -3800.0138035925 -5.24E-06
15 OT DIIS 0.15E+00 1.4 0.00000092 -3800.0138055973 -2.00E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000136 -0.0000000136
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000143
Total charge density g-space grids: -0.0000000143
Overlap energy of the core charge distribution: 0.00000971016678
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.63406608767582
Hartree energy: 4107.15193481207825
Exchange-correlation energy: -928.32573182528040
Total energy: -3800.01380559733707
outer SCF iter = 1 RMS gradient = 0.92E-06 energy = -3800.0138055973
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.013805597337068
MD| ***************************************************************************
MD| Step number 21260
MD| Time [fs] 10630.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.326854 21.154569
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001380560E+04 -0.379999290199E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00240254 -3794.7147038524 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138411 -3797.7871804265 -3.07E+00
3 OT DIIS 0.15E+00 1.4 0.00054630 -3799.4458538672 -1.66E+00
4 OT DIIS 0.15E+00 1.4 0.00030510 -3799.7874090307 -3.42E-01
5 OT DIIS 0.15E+00 1.4 0.00018056 -3799.9251028823 -1.38E-01
6 OT DIIS 0.15E+00 1.4 0.00009440 -3799.9852437843 -6.01E-02
7 OT DIIS 0.15E+00 1.4 0.00005192 -3800.0010666596 -1.58E-02
8 OT DIIS 0.15E+00 1.4 0.00002714 -3800.0060058717 -4.94E-03
9 OT DIIS 0.15E+00 1.4 0.00001411 -3800.0073797510 -1.37E-03
10 OT DIIS 0.15E+00 1.4 0.00000895 -3800.0076941909 -3.14E-04
11 OT DIIS 0.15E+00 1.4 0.00000490 -3800.0078452587 -1.51E-04
12 OT DIIS 0.15E+00 1.4 0.00000293 -3800.0078887041 -4.34E-05
13 OT DIIS 0.15E+00 1.4 0.00000186 -3800.0079031163 -1.44E-05
14 OT DIIS 0.15E+00 1.4 0.00000128 -3800.0079083073 -5.19E-06
15 OT DIIS 0.15E+00 1.4 0.00000094 -3800.0079106414 -2.33E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999452 0.0000000548
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000541
Total charge density g-space grids: 0.0000000541
Overlap energy of the core charge distribution: 0.00001336525571
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.03371142591004
Hartree energy: 4106.14914557596421
Exchange-correlation energy: -928.71669662654074
Total energy: -3800.00791064138912
outer SCF iter = 1 RMS gradient = 0.94E-06 energy = -3800.0079106414
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.007910641389117
MD| ***************************************************************************
MD| Step number 21268
MD| Time [fs] 10634.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.144406 21.161349
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000791064E+04 -0.379999293602E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00251625 -3794.1789082149 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00145722 -3797.5554830751 -3.38E+00
3 OT DIIS 0.15E+00 1.4 0.00057568 -3799.4060428203 -1.85E+00
4 OT DIIS 0.15E+00 1.4 0.00031995 -3799.7878808384 -3.82E-01
5 OT DIIS 0.15E+00 1.4 0.00018508 -3799.9431648402 -1.55E-01
6 OT DIIS 0.15E+00 1.4 0.00009679 -3800.0063619414 -6.32E-02
7 OT DIIS 0.15E+00 1.4 0.00005365 -3800.0229073888 -1.65E-02
8 OT DIIS 0.15E+00 1.4 0.00002820 -3800.0281602017 -5.25E-03
9 OT DIIS 0.15E+00 1.4 0.00001470 -3800.0296418269 -1.48E-03
10 OT DIIS 0.15E+00 1.4 0.00000918 -3800.0299879341 -3.46E-04
11 OT DIIS 0.15E+00 1.4 0.00000492 -3800.0301480110 -1.60E-04
12 OT DIIS 0.15E+00 1.4 0.00000319 -3800.0301868430 -3.88E-05
13 OT DIIS 0.15E+00 1.4 0.00000186 -3800.0302047505 -1.79E-05
14 OT DIIS 0.15E+00 1.4 0.00000119 -3800.0302099862 -5.24E-06
15 OT DIIS 0.15E+00 1.4 0.00000086 -3800.0302117708 -1.78E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999389 0.0000000611
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000605
Total charge density g-space grids: 0.0000000605
Overlap energy of the core charge distribution: 0.00001284541881
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.64749061651401
Hartree energy: 4107.12347866668551
Exchange-correlation energy: -928.32710951743616
Total energy: -3800.03021177079518
outer SCF iter = 1 RMS gradient = 0.86E-06 energy = -3800.0302117708
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.030211770795177
MD| ***************************************************************************
MD| Step number 21276
MD| Time [fs] 10638.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.287642 21.166084
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003021177E+04 -0.379999301904E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00255270 -3794.0568778287 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00147449 -3797.5286778297 -3.47E+00
3 OT DIIS 0.15E+00 1.4 0.00058385 -3799.4171406525 -1.89E+00
4 OT DIIS 0.15E+00 1.4 0.00032490 -3799.8085430910 -3.91E-01
5 OT DIIS 0.15E+00 1.4 0.00019213 -3799.9643554256 -1.56E-01
6 OT DIIS 0.15E+00 1.4 0.00010030 -3800.0324081436 -6.81E-02
7 OT DIIS 0.15E+00 1.4 0.00005492 -3800.0503054433 -1.79E-02
8 OT DIIS 0.15E+00 1.4 0.00002861 -3800.0558434404 -5.54E-03
9 OT DIIS 0.15E+00 1.4 0.00001491 -3800.0573660671 -1.52E-03
10 OT DIIS 0.15E+00 1.4 0.00000938 -3800.0577187431 -3.53E-04
11 OT DIIS 0.15E+00 1.4 0.00000505 -3800.0578846740 -1.66E-04
12 OT DIIS 0.15E+00 1.4 0.00000306 -3800.0579290366 -4.44E-05
13 OT DIIS 0.15E+00 1.4 0.00000185 -3800.0579447706 -1.57E-05
14 OT DIIS 0.15E+00 1.4 0.00000123 -3800.0579495989 -4.83E-06
15 OT DIIS 0.15E+00 1.4 0.00000088 -3800.0579515456 -1.95E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000750 -0.0000000750
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000756
Total charge density g-space grids: -0.0000000756
Overlap energy of the core charge distribution: 0.00001103746102
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.14617334213835
Hartree energy: 4106.75178777708607
Exchange-correlation energy: -928.48183932031168
Total energy: -3800.05795154560519
outer SCF iter = 1 RMS gradient = 0.88E-06 energy = -3800.0579515456
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.057951545605192
MD| ***************************************************************************
MD| Step number 21284
MD| Time [fs] 10642.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.873236 21.172008
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005795155E+04 -0.379999316113E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00241900 -3794.6312788822 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140088 -3797.7527937065 -3.12E+00
3 OT DIIS 0.15E+00 1.4 0.00055428 -3799.4627436433 -1.71E+00
4 OT DIIS 0.15E+00 1.4 0.00030914 -3799.8179298231 -3.55E-01
5 OT DIIS 0.15E+00 1.4 0.00018027 -3799.9621891915 -1.44E-01
6 OT DIIS 0.15E+00 1.4 0.00009533 -3800.0217737998 -5.96E-02
7 OT DIIS 0.15E+00 1.4 0.00005283 -3800.0378519003 -1.61E-02
8 OT DIIS 0.15E+00 1.4 0.00002788 -3800.0429591625 -5.11E-03
9 OT DIIS 0.15E+00 1.5 0.00001462 -3800.0444101476 -1.45E-03
10 OT DIIS 0.15E+00 1.4 0.00000919 -3800.0447540349 -3.44E-04
11 OT DIIS 0.15E+00 1.4 0.00000513 -3800.0449121282 -1.58E-04
12 OT DIIS 0.15E+00 1.4 0.00000287 -3800.0449636195 -5.15E-05
13 OT DIIS 0.15E+00 1.4 0.00000192 -3800.0449768290 -1.32E-05
14 OT DIIS 0.15E+00 1.4 0.00000129 -3800.0449827302 -5.90E-06
15 OT DIIS 0.15E+00 1.4 0.00000093 -3800.0449852223 -2.49E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001474 -0.0000001474
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001481
Total charge density g-space grids: -0.0000001481
Overlap energy of the core charge distribution: 0.00001161593107
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.49177327762845
Hartree energy: 4106.51101138948343
Exchange-correlation energy: -928.57369712335026
Total energy: -3800.04498522228459
outer SCF iter = 1 RMS gradient = 0.93E-06 energy = -3800.0449852223
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.044985222284595
MD| ***************************************************************************
MD| Step number 21292
MD| Time [fs] 10646.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.773935 21.177604
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004498522E+04 -0.379999327258E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00229704 -3795.1382103881 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00132958 -3797.9511986920 -2.81E+00
3 OT DIIS 0.15E+00 1.4 0.00052578 -3799.4914892100 -1.54E+00
4 OT DIIS 0.15E+00 1.4 0.00029262 -3799.8102517090 -3.19E-01
5 OT DIIS 0.15E+00 1.4 0.00016799 -3799.9410919117 -1.31E-01
6 OT DIIS 0.15E+00 1.4 0.00008840 -3799.9930828179 -5.20E-02
7 OT DIIS 0.15E+00 1.4 0.00004897 -3800.0069523984 -1.39E-02
8 OT DIIS 0.15E+00 1.4 0.00002562 -3800.0113742379 -4.42E-03
9 OT DIIS 0.15E+00 1.4 0.00001328 -3800.0126109281 -1.24E-03
10 OT DIIS 0.15E+00 1.4 0.00000835 -3800.0128930730 -2.82E-04
11 OT DIIS 0.15E+00 1.4 0.00000449 -3800.0130254533 -1.32E-04
12 OT DIIS 0.15E+00 1.4 0.00000299 -3800.0130570184 -3.16E-05
13 OT DIIS 0.15E+00 1.4 0.00000162 -3800.0130740731 -1.71E-05
14 OT DIIS 0.15E+00 1.4 0.00000108 -3800.0130780396 -3.97E-06
15 OT DIIS 0.15E+00 1.4 0.00000080 -3800.0130795852 -1.55E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001065 -0.0000001065
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001072
Total charge density g-space grids: -0.0000001072
Overlap energy of the core charge distribution: 0.00001465219486
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.40001747214592
Hartree energy: 4107.30605329963873
Exchange-correlation energy: -928.24508062717177
Total energy: -3800.01307958517100
outer SCF iter = 1 RMS gradient = 0.80E-06 energy = -3800.0130795852
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.013079585170999
MD| ***************************************************************************
MD| Step number 21300
MD| Time [fs] 10650.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.695021 21.182926
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001307959E+04 -0.379999331445E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00240000 -3794.7546458966 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137986 -3797.8173625898 -3.06E+00
3 OT DIIS 0.15E+00 1.4 0.00054603 -3799.4623147002 -1.64E+00
4 OT DIIS 0.15E+00 1.4 0.00030345 -3799.8030148108 -3.41E-01
5 OT DIIS 0.15E+00 1.4 0.00017861 -3799.9393769735 -1.36E-01
6 OT DIIS 0.15E+00 1.4 0.00009281 -3799.9983368752 -5.90E-02
7 OT DIIS 0.15E+00 1.4 0.00005080 -3800.0136391948 -1.53E-02
8 OT DIIS 0.15E+00 1.4 0.00002647 -3800.0183635625 -4.72E-03
9 OT DIIS 0.15E+00 1.4 0.00001363 -3800.0196700049 -1.31E-03
10 OT DIIS 0.15E+00 1.4 0.00000866 -3800.0199605816 -2.91E-04
11 OT DIIS 0.15E+00 1.4 0.00000469 -3800.0201017690 -1.41E-04
12 OT DIIS 0.15E+00 1.4 0.00000295 -3800.0201389487 -3.72E-05
13 OT DIIS 0.15E+00 1.4 0.00000173 -3800.0201544633 -1.55E-05
14 OT DIIS 0.15E+00 1.4 0.00000118 -3800.0201587317 -4.27E-06
15 OT DIIS 0.15E+00 1.4 0.00000086 -3800.0201606000 -1.87E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998849 0.0000001151
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001145
Total charge density g-space grids: 0.0000001145
Overlap energy of the core charge distribution: 0.00001467406618
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.66305289842330
Hartree energy: 4105.67691209428813
Exchange-correlation energy: -928.88605588484097
Total energy: -3800.02016060004189
outer SCF iter = 1 RMS gradient = 0.86E-06 energy = -3800.0201606000
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.020160600041891
MD| ***************************************************************************
MD| Step number 21308
MD| Time [fs] 10654.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.571039 21.187891
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002016060E+04 -0.379999337027E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00254312 -3794.0575887766 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00146996 -3797.5044310135 -3.45E+00
3 OT DIIS 0.15E+00 1.4 0.00058085 -3799.3825721827 -1.88E+00
4 OT DIIS 0.15E+00 1.4 0.00032170 -3799.7708471186 -3.88E-01
5 OT DIIS 0.15E+00 1.4 0.00018876 -3799.9252535099 -1.54E-01
6 OT DIIS 0.15E+00 1.4 0.00009948 -3799.9907132078 -6.55E-02
7 OT DIIS 0.15E+00 1.4 0.00005470 -3800.0083700159 -1.77E-02
8 OT DIIS 0.15E+00 1.4 0.00002853 -3800.0138767239 -5.51E-03
9 OT DIIS 0.15E+00 1.4 0.00001479 -3800.0153972567 -1.52E-03
10 OT DIIS 0.15E+00 1.4 0.00000936 -3800.0157412809 -3.44E-04
11 OT DIIS 0.15E+00 1.4 0.00000506 -3800.0159062833 -1.65E-04
12 OT DIIS 0.15E+00 1.4 0.00000303 -3800.0159517417 -4.55E-05
13 OT DIIS 0.15E+00 1.4 0.00000189 -3800.0159668526 -1.51E-05
14 OT DIIS 0.15E+00 1.4 0.00000123 -3800.0159721830 -5.33E-06
15 OT DIIS 0.15E+00 1.4 0.00000090 -3800.0159741186 -1.94E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999205 0.0000000795
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000789
Total charge density g-space grids: 0.0000000789
Overlap energy of the core charge distribution: 0.00001001452567
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.79065984998124
Hartree energy: 4107.75775666593836
Exchange-correlation energy: -928.09031626707565
Total energy: -3800.01597411860803
outer SCF iter = 1 RMS gradient = 0.90E-06 energy = -3800.0159741186
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.015974118608028
MD| ***************************************************************************
MD| Step number 21316
MD| Time [fs] 10658.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.946406 21.193532
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001597412E+04 -0.379999341649E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00253398 -3794.1224748528 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00146282 -3797.5416471882 -3.42E+00
3 OT DIIS 0.15E+00 1.4 0.00058053 -3799.3999916740 -1.86E+00
4 OT DIIS 0.15E+00 1.4 0.00032356 -3799.7863279805 -3.86E-01
5 OT DIIS 0.15E+00 1.4 0.00019090 -3799.9414125423 -1.55E-01
6 OT DIIS 0.15E+00 1.4 0.00009974 -3800.0089573309 -6.75E-02
7 OT DIIS 0.15E+00 1.4 0.00005473 -3800.0267803294 -1.78E-02
8 OT DIIS 0.15E+00 1.4 0.00002853 -3800.0323343812 -5.55E-03
9 OT DIIS 0.15E+00 1.4 0.00001479 -3800.0338709330 -1.54E-03
10 OT DIIS 0.15E+00 1.4 0.00000934 -3800.0342209322 -3.50E-04
11 OT DIIS 0.15E+00 1.4 0.00000504 -3800.0343862705 -1.65E-04
12 OT DIIS 0.15E+00 1.4 0.00000330 -3800.0344273437 -4.11E-05
13 OT DIIS 0.15E+00 1.4 0.00000173 -3800.0344485209 -2.12E-05
14 OT DIIS 0.15E+00 1.4 0.00000119 -3800.0344528215 -4.30E-06
15 OT DIIS 0.15E+00 1.4 0.00000086 -3800.0344547091 -1.89E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001111 -0.0000001111
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001117
Total charge density g-space grids: -0.0000001117
Overlap energy of the core charge distribution: 0.00001145516663
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.84986641426804
Hartree energy: 4106.27639456091129
Exchange-correlation energy: -928.68664275746107
Total energy: -3800.03445470909401
outer SCF iter = 1 RMS gradient = 0.86E-06 energy = -3800.0344547091
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.034454709094007
MD| ***************************************************************************
MD| Step number 21324
MD| Time [fs] 10662.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.969130 21.199117
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003445471E+04 -0.379999349906E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00240088 -3794.6947055047 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138450 -3797.7644675042 -3.07E+00
3 OT DIIS 0.15E+00 1.4 0.00054694 -3799.4255884996 -1.66E+00
4 OT DIIS 0.15E+00 1.4 0.00030556 -3799.7699070695 -3.44E-01
5 OT DIIS 0.15E+00 1.4 0.00017787 -3799.9112893014 -1.41E-01
6 OT DIIS 0.15E+00 1.4 0.00009392 -3799.9693653284 -5.81E-02
7 OT DIIS 0.15E+00 1.4 0.00005246 -3799.9848656847 -1.55E-02
8 OT DIIS 0.15E+00 1.4 0.00002797 -3799.9898625024 -5.00E-03
9 OT DIIS 0.15E+00 1.4 0.00001478 -3799.9913160523 -1.45E-03
10 OT DIIS 0.15E+00 1.4 0.00000905 -3799.9916765231 -3.60E-04
11 OT DIIS 0.15E+00 1.4 0.00000506 -3799.9918280075 -1.51E-04
12 OT DIIS 0.15E+00 1.4 0.00000270 -3799.9918787256 -5.07E-05
13 OT DIIS 0.15E+00 1.4 0.00000179 -3799.9918900246 -1.13E-05
14 OT DIIS 0.15E+00 1.4 0.00000115 -3799.9918951094 -5.08E-06
15 OT DIIS 0.15E+00 1.4 0.00000078 -3799.9918971206 -2.01E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000080 -0.0000000080
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000086
Total charge density g-space grids: -0.0000000086
Overlap energy of the core charge distribution: 0.00001628359455
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.94922465439140
Hartree energy: 4106.96324547212862
Exchange-correlation energy: -928.43029914870431
Total energy: -3799.99189712056750
outer SCF iter = 1 RMS gradient = 0.78E-06 energy = -3799.9918971206
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.991897120567501
MD| ***************************************************************************
MD| Step number 21332
MD| Time [fs] 10666.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.713304 21.204095
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999189712E+04 -0.379999349589E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00240327 -3794.6843505460 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138257 -3797.7557268762 -3.07E+00
3 OT DIIS 0.15E+00 1.4 0.00054672 -3799.4085912614 -1.65E+00
4 OT DIIS 0.15E+00 1.4 0.00030608 -3799.7499986999 -3.41E-01
5 OT DIIS 0.15E+00 1.4 0.00017964 -3799.8904186862 -1.40E-01
6 OT DIIS 0.15E+00 1.4 0.00009391 -3799.9505144269 -6.01E-02
7 OT DIIS 0.15E+00 1.4 0.00005153 -3799.9663439233 -1.58E-02
8 OT DIIS 0.15E+00 1.4 0.00002692 -3799.9712481608 -4.90E-03
9 OT DIIS 0.15E+00 1.4 0.00001407 -3799.9726080323 -1.36E-03
10 OT DIIS 0.15E+00 1.4 0.00000870 -3799.9729341497 -3.26E-04
11 OT DIIS 0.15E+00 1.4 0.00000482 -3799.9730755117 -1.41E-04
12 OT DIIS 0.15E+00 1.4 0.00000319 -3799.9731135105 -3.80E-05
13 OT DIIS 0.15E+00 1.4 0.00000168 -3799.9731341375 -2.06E-05
14 OT DIIS 0.15E+00 1.4 0.00000117 -3799.9731384590 -4.32E-06
15 OT DIIS 0.15E+00 1.4 0.00000087 -3799.9731404647 -2.01E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998578 0.0000001422
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001416
Total charge density g-space grids: 0.0000001416
Overlap energy of the core charge distribution: 0.00001272363273
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.33539269333278
Hartree energy: 4107.41124899888018
Exchange-correlation energy: -928.24571049856945
Total energy: -3799.97314046470274
outer SCF iter = 1 RMS gradient = 0.87E-06 energy = -3799.9731404647
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.973140464702738
MD| ***************************************************************************
MD| Step number 21340
MD| Time [fs] 10670.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.467682 21.208508
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997314046E+04 -0.379999345621E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00254925 -3794.0583947412 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00146573 -3797.5146032649 -3.46E+00
3 OT DIIS 0.15E+00 1.4 0.00058129 -3799.3700888115 -1.86E+00
4 OT DIIS 0.15E+00 1.4 0.00032422 -3799.7571899769 -3.87E-01
5 OT DIIS 0.15E+00 1.4 0.00019297 -3799.9122715125 -1.55E-01
6 OT DIIS 0.15E+00 1.4 0.00010142 -3799.9811734056 -6.89E-02
7 OT DIIS 0.15E+00 1.4 0.00005546 -3799.9996309376 -1.85E-02
8 OT DIIS 0.15E+00 1.4 0.00002902 -3800.0052840553 -5.65E-03
9 OT DIIS 0.15E+00 1.4 0.00001515 -3800.0068517354 -1.57E-03
10 OT DIIS 0.15E+00 1.4 0.00000956 -3800.0072166444 -3.65E-04
11 OT DIIS 0.15E+00 1.4 0.00000529 -3800.0073877145 -1.71E-04
12 OT DIIS 0.15E+00 1.4 0.00000298 -3800.0074412021 -5.35E-05
13 OT DIIS 0.15E+00 1.4 0.00000190 -3800.0074558487 -1.46E-05
14 OT DIIS 0.15E+00 1.4 0.00000129 -3800.0074611364 -5.29E-06
15 OT DIIS 0.15E+00 1.4 0.00000092 -3800.0074635379 -2.40E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998433 0.0000001567
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001561
Total charge density g-space grids: 0.0000001561
Overlap energy of the core charge distribution: 0.00001126835118
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.18193438305207
Hartree energy: 4106.05404452124367
Exchange-correlation energy: -928.76936932852357
Total energy: -3800.00746353785416
outer SCF iter = 1 RMS gradient = 0.92E-06 energy = -3800.0074635379
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.007463537854164
MD| ***************************************************************************
MD| Step number 21348
MD| Time [fs] 10674.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.648990 21.213192
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000746354E+04 -0.379999348310E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00256303 -3793.9697686546 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00148166 -3797.4709739137 -3.50E+00
3 OT DIIS 0.15E+00 1.4 0.00058864 -3799.3803588684 -1.91E+00
4 OT DIIS 0.15E+00 1.4 0.00032768 -3799.7811527616 -4.01E-01
5 OT DIIS 0.15E+00 1.4 0.00019264 -3799.9422743212 -1.61E-01
6 OT DIIS 0.15E+00 1.4 0.00010176 -3800.0108209219 -6.85E-02
7 OT DIIS 0.15E+00 1.4 0.00005595 -3800.0293492948 -1.85E-02
8 OT DIIS 0.15E+00 1.4 0.00002908 -3800.0351297609 -5.78E-03
9 OT DIIS 0.15E+00 1.4 0.00001495 -3800.0367080354 -1.58E-03
10 OT DIIS 0.15E+00 1.4 0.00000946 -3800.0370565321 -3.48E-04
11 OT DIIS 0.15E+00 1.4 0.00000513 -3800.0372230993 -1.67E-04
12 OT DIIS 0.15E+00 1.4 0.00000296 -3800.0372713762 -4.83E-05
13 OT DIIS 0.15E+00 1.4 0.00000188 -3800.0372855181 -1.41E-05
14 OT DIIS 0.15E+00 1.4 0.00000124 -3800.0372906758 -5.16E-06
15 OT DIIS 0.15E+00 1.4 0.00000090 -3800.0372926915 -2.02E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999092 0.0000000908
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000902
Total charge density g-space grids: 0.0000000902
Overlap energy of the core charge distribution: 0.00001144945561
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.29188428792395
Hartree energy: 4108.10844376470050
Exchange-correlation energy: -927.96354781159289
Total energy: -3800.03729269149017
outer SCF iter = 1 RMS gradient = 0.90E-06 energy = -3800.0372926915
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.037292691490165
MD| ***************************************************************************
MD| Step number 21356
MD| Time [fs] 10678.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.593293 21.217691
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003729269E+04 -0.379999356591E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00239086 -3794.7719917987 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138334 -3797.8181087379 -3.05E+00
3 OT DIIS 0.15E+00 1.4 0.00055105 -3799.4860118127 -1.67E+00
4 OT DIIS 0.15E+00 1.4 0.00030615 -3799.8370109377 -3.51E-01
5 OT DIIS 0.15E+00 1.4 0.00017707 -3799.9792629231 -1.42E-01
6 OT DIIS 0.15E+00 1.4 0.00009307 -3800.0373648953 -5.81E-02
7 OT DIIS 0.15E+00 1.4 0.00005123 -3800.0528319846 -1.55E-02
8 OT DIIS 0.15E+00 1.4 0.00002674 -3800.0576787859 -4.85E-03
9 OT DIIS 0.15E+00 1.4 0.00001390 -3800.0590194208 -1.34E-03
10 OT DIIS 0.15E+00 1.4 0.00000859 -3800.0593366315 -3.17E-04
11 OT DIIS 0.15E+00 1.4 0.00000471 -3800.0594751412 -1.39E-04
12 OT DIIS 0.15E+00 1.4 0.00000315 -3800.0595102426 -3.51E-05
13 OT DIIS 0.15E+00 1.4 0.00000161 -3800.0595303616 -2.01E-05
14 OT DIIS 0.15E+00 1.4 0.00000109 -3800.0595343337 -3.97E-06
15 OT DIIS 0.15E+00 1.4 0.00000079 -3800.0595360523 -1.72E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998573 0.0000001427
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001420
Total charge density g-space grids: 0.0000001420
Overlap energy of the core charge distribution: 0.00001419002274
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.46307201439777
Hartree energy: 4106.53358438701616
Exchange-correlation energy: -928.58212226176408
Total energy: -3800.05953605230479
outer SCF iter = 1 RMS gradient = 0.79E-06 energy = -3800.0595360523
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.059536052304793
MD| ***************************************************************************
MD| Step number 21364
MD| Time [fs] 10682.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.523939 21.221986
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005953605E+04 -0.379999368876E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00230014 -3795.1620359257 -3.80E+03
2 OT DIIS 0.15E+00 1.3 0.00132433 -3797.9773370086 -2.82E+00
3 OT DIIS 0.15E+00 1.4 0.00052360 -3799.4952913154 -1.52E+00
4 OT DIIS 0.15E+00 1.4 0.00029092 -3799.8108494725 -3.16E-01
5 OT DIIS 0.15E+00 1.4 0.00016805 -3799.9392580292 -1.28E-01
6 OT DIIS 0.15E+00 1.4 0.00008815 -3799.9911320671 -5.19E-02
7 OT DIIS 0.15E+00 1.4 0.00004868 -3800.0048009045 -1.37E-02
8 OT DIIS 0.15E+00 1.4 0.00002557 -3800.0091112703 -4.31E-03
9 OT DIIS 0.15E+00 1.4 0.00001313 -3800.0103351600 -1.22E-03
10 OT DIIS 0.15E+00 1.4 0.00000838 -3800.0106035798 -2.68E-04
11 OT DIIS 0.15E+00 1.4 0.00000465 -3800.0107346656 -1.31E-04
12 OT DIIS 0.15E+00 1.4 0.00000268 -3800.0107757679 -4.11E-05
13 OT DIIS 0.15E+00 1.4 0.00000177 -3800.0107875750 -1.18E-05
14 OT DIIS 0.15E+00 1.4 0.00000122 -3800.0107925045 -4.93E-06
15 OT DIIS 0.15E+00 1.4 0.00000090 -3800.0107946849 -2.18E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999858 0.0000000142
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000136
Total charge density g-space grids: 0.0000000136
Overlap energy of the core charge distribution: 0.00001287503622
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.11771402724298
Hartree energy: 4106.83741947831186
Exchange-correlation energy: -928.49185668356006
Total energy: -3800.01079468494709
outer SCF iter = 1 RMS gradient = 0.90E-06 energy = -3800.0107946849
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.010794684947086
MD| ***************************************************************************
MD| Step number 21372
MD| Time [fs] 10686.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.577820 21.226308
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001079468E+04 -0.379999372015E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00246417 -3794.3860032318 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142222 -3797.6191755791 -3.23E+00
3 OT DIIS 0.15E+00 1.4 0.00056284 -3799.3752244893 -1.76E+00
4 OT DIIS 0.15E+00 1.4 0.00031501 -3799.7380441953 -3.63E-01
5 OT DIIS 0.15E+00 1.4 0.00018387 -3799.8875999257 -1.50E-01
6 OT DIIS 0.15E+00 1.4 0.00009583 -3799.9506051284 -6.30E-02
7 OT DIIS 0.15E+00 1.4 0.00005283 -3799.9670096422 -1.64E-02
8 OT DIIS 0.15E+00 1.4 0.00002768 -3799.9721570249 -5.15E-03
9 OT DIIS 0.15E+00 1.4 0.00001437 -3799.9735924568 -1.44E-03
10 OT DIIS 0.15E+00 1.4 0.00000874 -3799.9739350525 -3.43E-04
11 OT DIIS 0.15E+00 1.4 0.00000480 -3799.9740755069 -1.40E-04
12 OT DIIS 0.15E+00 1.4 0.00000313 -3799.9741125455 -3.70E-05
13 OT DIIS 0.15E+00 1.4 0.00000161 -3799.9741318307 -1.93E-05
14 OT DIIS 0.15E+00 1.4 0.00000109 -3799.9741356414 -3.81E-06
15 OT DIIS 0.15E+00 1.4 0.00000078 -3799.9741373256 -1.68E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001022 -0.0000001022
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001028
Total charge density g-space grids: -0.0000001028
Overlap energy of the core charge distribution: 0.00001058614374
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.18423101516873
Hartree energy: 4107.52481031129992
Exchange-correlation energy: -928.20910485624768
Total energy: -3799.97413732561381
outer SCF iter = 1 RMS gradient = 0.78E-06 energy = -3799.9741373256
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.974137325613810
MD| ***************************************************************************
MD| Step number 21380
MD| Time [fs] 10690.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.962478 21.231256
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997413733E+04 -0.379999368474E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00261346 -3793.7093870040 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00150966 -3797.3487321397 -3.64E+00
3 OT DIIS 0.15E+00 1.4 0.00059757 -3799.3277890922 -1.98E+00
4 OT DIIS 0.15E+00 1.4 0.00033418 -3799.7380055478 -4.10E-01
5 OT DIIS 0.15E+00 1.4 0.00019670 -3799.9051470268 -1.67E-01
6 OT DIIS 0.15E+00 1.4 0.00010408 -3799.9764235601 -7.13E-02
7 OT DIIS 0.15E+00 1.4 0.00005748 -3799.9957705572 -1.93E-02
8 OT DIIS 0.15E+00 1.4 0.00003014 -3800.0018514568 -6.08E-03
9 OT DIIS 0.15E+00 1.4 0.00001584 -3800.0035468435 -1.70E-03
10 OT DIIS 0.15E+00 1.4 0.00001001 -3800.0039499330 -4.03E-04
11 OT DIIS 0.15E+00 1.4 0.00000563 -3800.0041395398 -1.90E-04
12 OT DIIS 0.15E+00 1.4 0.00000340 -3800.0041994471 -5.99E-05
13 OT DIIS 0.15E+00 1.4 0.00000229 -3800.0042189590 -1.95E-05
14 OT DIIS 0.15E+00 1.4 0.00000159 -3800.0042278945 -8.94E-06
15 OT DIIS 0.15E+00 1.4 0.00000120 -3800.0042318055 -3.91E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000000352 -0.0000000352
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000358
Total charge density g-space grids: -0.0000000358
Overlap energy of the core charge distribution: 0.00001337734990
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.04706604873945
Hartree energy: 4106.15469198927985
Exchange-correlation energy: -928.73191883887728
Total energy: -3800.00423180548660
outer SCF iter = 1 RMS gradient = 0.12E-05 energy = -3800.0042318055
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000085 -3800.0042347705 -2.96E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000000352 -0.0000000352
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000358
Total charge density g-space grids: -0.0000000358
Overlap energy of the core charge distribution: 0.00001337734990
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.04788636742796
Hartree energy: 4106.15404277869948
Exchange-correlation energy: -928.73209291196827
Total energy: -3800.00423477046888
outer SCF iter = 2 RMS gradient = 0.85E-06 energy = -3800.0042347705
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.004234770468884
MD| ***************************************************************************
MD| Step number 21388
MD| Time [fs] 10694.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.581217 21.239010
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000423477E+04 -0.379999370354E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00257696 -3793.8679639104 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00148855 -3797.4065550856 -3.54E+00
3 OT DIIS 0.15E+00 1.4 0.00059079 -3799.3307204794 -1.92E+00
4 OT DIIS 0.15E+00 1.4 0.00032979 -3799.7328790424 -4.02E-01
5 OT DIIS 0.15E+00 1.4 0.00019456 -3799.8946207071 -1.62E-01
6 OT DIIS 0.15E+00 1.4 0.00010307 -3799.9637845642 -6.92E-02
7 OT DIIS 0.15E+00 1.4 0.00005674 -3799.9826832682 -1.89E-02
8 OT DIIS 0.15E+00 1.4 0.00002956 -3799.9886051862 -5.92E-03
9 OT DIIS 0.15E+00 1.4 0.00001542 -3799.9902323443 -1.63E-03
10 OT DIIS 0.15E+00 1.4 0.00000977 -3799.9906095226 -3.77E-04
11 OT DIIS 0.15E+00 1.4 0.00000552 -3799.9907883477 -1.79E-04
12 OT DIIS 0.15E+00 1.4 0.00000321 -3799.9908476289 -5.93E-05
13 OT DIIS 0.15E+00 1.4 0.00000216 -3799.9908651009 -1.75E-05
14 OT DIIS 0.15E+00 1.4 0.00000150 -3799.9908728790 -7.78E-06
15 OT DIIS 0.15E+00 1.4 0.00000113 -3799.9908763671 -3.49E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000000299 -0.0000000299
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000305
Total charge density g-space grids: -0.0000000305
Overlap energy of the core charge distribution: 0.00001685220698
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.36189752875589
Hartree energy: 4107.37257506355854
Exchange-correlation energy: -928.25128142960330
Total energy: -3799.99087636706008
outer SCF iter = 1 RMS gradient = 0.11E-05 energy = -3799.9908763671
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000079 -3799.9908789648 -2.60E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000000299 -0.0000000299
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000305
Total charge density g-space grids: -0.0000000305
Overlap energy of the core charge distribution: 0.00001685220698
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.36196877771181
Hartree energy: 4107.37254883929745
Exchange-correlation energy: -928.25132905199075
Total energy: -3799.99087896475248
outer SCF iter = 2 RMS gradient = 0.79E-06 energy = -3799.9908789648
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.990878964752483
MD| ***************************************************************************
MD| Step number 21396
MD| Time [fs] 10698.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.270258 21.246095
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999087896E+04 -0.379999369858E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00242966 -3794.5912971023 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140336 -3797.7346252731 -3.14E+00
3 OT DIIS 0.15E+00 1.4 0.00055936 -3799.4471848104 -1.71E+00
4 OT DIIS 0.15E+00 1.4 0.00031106 -3799.8077521577 -3.61E-01
5 OT DIIS 0.15E+00 1.4 0.00017914 -3799.9548386062 -1.47E-01
6 OT DIIS 0.15E+00 1.4 0.00009361 -3800.0141587127 -5.93E-02
7 OT DIIS 0.15E+00 1.4 0.00005196 -3800.0296209869 -1.55E-02
8 OT DIIS 0.15E+00 1.4 0.00002732 -3800.0345533813 -4.93E-03
9 OT DIIS 0.15E+00 1.4 0.00001422 -3800.0359418825 -1.39E-03
10 OT DIIS 0.15E+00 1.4 0.00000849 -3800.0362815003 -3.40E-04
11 OT DIIS 0.15E+00 1.4 0.00000458 -3800.0364152345 -1.34E-04
12 OT DIIS 0.15E+00 1.4 0.00000308 -3800.0364468121 -3.16E-05
13 OT DIIS 0.15E+00 1.4 0.00000153 -3800.0364654913 -1.87E-05
14 OT DIIS 0.15E+00 1.4 0.00000097 -3800.0364690298 -3.54E-06
*** SCF run converged in 14 steps ***
Electronic density on regular grids: -1779.9999999834 0.0000000166
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000160
Total charge density g-space grids: 0.0000000160
Overlap energy of the core charge distribution: 0.00001183123655
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.81724084892994
Hartree energy: 4107.00281229613938
Exchange-correlation energy: -928.38244962408805
Total energy: -3800.03646902976061
outer SCF iter = 1 RMS gradient = 0.97E-06 energy = -3800.0364690298
outer SCF loop converged in 1 iterations or 14 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.036469029760610
MD| ***************************************************************************
MD| Step number 21404
MD| Time [fs] 10702.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 22.042240 21.247475
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003646903E+04 -0.379999377270E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00233538 -3795.0240964243 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00134537 -3797.9268002051 -2.90E+00
3 OT DIIS 0.15E+00 1.4 0.00053397 -3799.4943108474 -1.57E+00
4 OT DIIS 0.15E+00 1.4 0.00029631 -3799.8227443509 -3.28E-01
5 OT DIIS 0.15E+00 1.4 0.00017392 -3799.9540543946 -1.31E-01
6 OT DIIS 0.15E+00 1.4 0.00009189 -3800.0096827068 -5.56E-02
7 OT DIIS 0.15E+00 1.4 0.00005073 -3800.0247304081 -1.50E-02
8 OT DIIS 0.15E+00 1.4 0.00002658 -3800.0294817803 -4.75E-03
9 OT DIIS 0.15E+00 1.4 0.00001386 -3800.0308105562 -1.33E-03
10 OT DIIS 0.15E+00 1.4 0.00000898 -3800.0311115355 -3.01E-04
11 OT DIIS 0.15E+00 1.4 0.00000510 -3800.0312653703 -1.54E-04
12 OT DIIS 0.15E+00 1.4 0.00000308 -3800.0313163258 -5.10E-05
13 OT DIIS 0.15E+00 1.4 0.00000210 -3800.0313330104 -1.67E-05
14 OT DIIS 0.15E+00 1.4 0.00000152 -3800.0313405170 -7.51E-06
15 OT DIIS 0.15E+00 1.4 0.00000116 -3800.0313443522 -3.84E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000000271 -0.0000000271
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000277
Total charge density g-space grids: -0.0000000277
Overlap energy of the core charge distribution: 0.00001175069920
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.27480440022055
Hartree energy: 4106.68402910550503
Exchange-correlation energy: -928.51610522660735
Total energy: -3800.03134435216180
outer SCF iter = 1 RMS gradient = 0.12E-05 energy = -3800.0313443522
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000082 -3800.0313472437 -2.89E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000000271 -0.0000000271
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000277
Total charge density g-space grids: -0.0000000277
Overlap energy of the core charge distribution: 0.00001175069920
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.27501545032828
Hartree energy: 4106.68387923309820
Exchange-correlation energy: -928.51616929588113
Total energy: -3800.03134724373376
outer SCF iter = 2 RMS gradient = 0.82E-06 energy = -3800.0313472437
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.031347243733762
MD| ***************************************************************************
MD| Step number 21412
MD| Time [fs] 10706.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 26.195030 21.255932
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003134724E+04 -0.379999383693E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00236213 -3794.8544172091 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00136401 -3797.8264790791 -2.97E+00
3 OT DIIS 0.15E+00 1.4 0.00054103 -3799.4425272333 -1.62E+00
4 OT DIIS 0.15E+00 1.4 0.00030227 -3799.7790794501 -3.37E-01
5 OT DIIS 0.15E+00 1.4 0.00017849 -3799.9153066933 -1.36E-01
6 OT DIIS 0.15E+00 1.4 0.00009341 -3799.9745872804 -5.93E-02
7 OT DIIS 0.15E+00 1.4 0.00005124 -3799.9902426745 -1.57E-02
8 OT DIIS 0.15E+00 1.4 0.00002675 -3799.9950978414 -4.86E-03
9 OT DIIS 0.15E+00 1.4 0.00001394 -3799.9964417560 -1.34E-03
10 OT DIIS 0.15E+00 1.4 0.00000890 -3799.9967489746 -3.07E-04
11 OT DIIS 0.15E+00 1.4 0.00000489 -3799.9969003849 -1.51E-04
12 OT DIIS 0.15E+00 1.4 0.00000314 -3799.9969414869 -4.11E-05
13 OT DIIS 0.15E+00 1.4 0.00000191 -3799.9969596580 -1.82E-05
14 OT DIIS 0.15E+00 1.4 0.00000135 -3799.9969651926 -5.53E-06
15 OT DIIS 0.15E+00 1.4 0.00000103 -3799.9969678167 -2.62E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000000968 -0.0000000968
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000975
Total charge density g-space grids: -0.0000000975
Overlap energy of the core charge distribution: 0.00001364891263
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.34555970284509
Hartree energy: 4107.36445815662046
Exchange-correlation energy: -928.23291494314253
Total energy: -3799.99696781674265
outer SCF iter = 1 RMS gradient = 0.10E-05 energy = -3799.9969678167
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.1 0.00000071 -3799.9969699103 -2.09E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000000968 -0.0000000968
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000975
Total charge density g-space grids: -0.0000000975
Overlap energy of the core charge distribution: 0.00001364891263
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.34579390557155
Hartree energy: 4107.36426136977389
Exchange-correlation energy: -928.23295445260987
Total energy: -3799.99696991033034
outer SCF iter = 2 RMS gradient = 0.71E-06 energy = -3799.9969699103
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.996969910330336
MD| ***************************************************************************
MD| Step number 21420
MD| Time [fs] 10710.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.227045 21.262629
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999696991E+04 -0.379999384222E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00248276 -3794.3329645852 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00143248 -3797.6156205080 -3.28E+00
3 OT DIIS 0.15E+00 1.4 0.00056713 -3799.3959226997 -1.78E+00
4 OT DIIS 0.15E+00 1.4 0.00031738 -3799.7654749134 -3.70E-01
5 OT DIIS 0.15E+00 1.4 0.00018654 -3799.9164407578 -1.51E-01
6 OT DIIS 0.15E+00 1.4 0.00009760 -3799.9810019339 -6.46E-02
7 OT DIIS 0.15E+00 1.4 0.00005377 -3799.9979702971 -1.70E-02
8 OT DIIS 0.15E+00 1.4 0.00002808 -3800.0032903779 -5.32E-03
9 OT DIIS 0.15E+00 1.4 0.00001456 -3800.0047658348 -1.48E-03
10 OT DIIS 0.15E+00 1.4 0.00000917 -3800.0051015760 -3.36E-04
11 OT DIIS 0.15E+00 1.4 0.00000497 -3800.0052599464 -1.58E-04
12 OT DIIS 0.15E+00 1.4 0.00000308 -3800.0053022376 -4.23E-05
13 OT DIIS 0.15E+00 1.4 0.00000186 -3800.0053186720 -1.64E-05
14 OT DIIS 0.15E+00 1.4 0.00000126 -3800.0053237219 -5.05E-06
15 OT DIIS 0.15E+00 1.4 0.00000094 -3800.0053258384 -2.12E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000609 -0.0000000609
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000615
Total charge density g-space grids: -0.0000000615
Overlap energy of the core charge distribution: 0.00001295998029
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.72881848654015
Hartree energy: 4106.36175292645021
Exchange-correlation energy: -928.62182582939977
Total energy: -3800.00532583840641
outer SCF iter = 1 RMS gradient = 0.94E-06 energy = -3800.0053258384
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.005325838406407
MD| ***************************************************************************
MD| Step number 21428
MD| Time [fs] 10714.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.365124 21.266127
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000532584E+04 -0.379999386133E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00257657 -3793.8855452709 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00148984 -3797.4240571501 -3.54E+00
3 OT DIIS 0.15E+00 1.4 0.00059224 -3799.3556111721 -1.93E+00
4 OT DIIS 0.15E+00 1.4 0.00033020 -3799.7619910789 -4.06E-01
5 OT DIIS 0.15E+00 1.4 0.00019130 -3799.9280334316 -1.66E-01
6 OT DIIS 0.15E+00 1.4 0.00010108 -3799.9953713267 -6.73E-02
7 OT DIIS 0.15E+00 1.4 0.00005603 -3800.0134625038 -1.81E-02
8 OT DIIS 0.15E+00 1.4 0.00002932 -3800.0192373165 -5.77E-03
9 OT DIIS 0.15E+00 1.4 0.00001512 -3800.0208490989 -1.61E-03
10 OT DIIS 0.15E+00 1.4 0.00000958 -3800.0212079412 -3.59E-04
11 OT DIIS 0.15E+00 1.4 0.00000521 -3800.0213798393 -1.72E-04
12 OT DIIS 0.15E+00 1.4 0.00000296 -3800.0214298796 -5.00E-05
13 OT DIIS 0.15E+00 1.4 0.00000188 -3800.0214436545 -1.38E-05
14 OT DIIS 0.15E+00 1.4 0.00000121 -3800.0214488214 -5.17E-06
15 OT DIIS 0.15E+00 1.4 0.00000086 -3800.0214506923 -1.87E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998591 0.0000001409
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001403
Total charge density g-space grids: 0.0000001403
Overlap energy of the core charge distribution: 0.00001087999698
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.62802028872920
Hartree energy: 4107.14786729660955
Exchange-correlation energy: -928.32326477567904
Total energy: -3800.02145069232074
outer SCF iter = 1 RMS gradient = 0.86E-06 energy = -3800.0214506923
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.021450692320741
MD| ***************************************************************************
MD| Step number 21436
MD| Time [fs] 10718.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.564138 21.269901
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002145069E+04 -0.379999390663E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00249707 -3794.2994605867 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00144203 -3797.6198782510 -3.32E+00
3 OT DIIS 0.15E+00 1.4 0.00057442 -3799.4270618307 -1.81E+00
4 OT DIIS 0.15E+00 1.4 0.00032097 -3799.8071529141 -3.80E-01
5 OT DIIS 0.15E+00 1.4 0.00018600 -3799.9638433532 -1.57E-01
6 OT DIIS 0.15E+00 1.4 0.00009724 -3800.0281354321 -6.43E-02
7 OT DIIS 0.15E+00 1.4 0.00005389 -3800.0449359785 -1.68E-02
8 OT DIIS 0.15E+00 1.4 0.00002831 -3800.0502677964 -5.33E-03
9 OT DIIS 0.15E+00 1.4 0.00001478 -3800.0517673408 -1.50E-03
10 OT DIIS 0.15E+00 1.4 0.00000921 -3800.0521222101 -3.55E-04
11 OT DIIS 0.15E+00 1.4 0.00000496 -3800.0522838229 -1.62E-04
12 OT DIIS 0.15E+00 1.4 0.00000334 -3800.0523220823 -3.83E-05
13 OT DIIS 0.15E+00 1.4 0.00000181 -3800.0523436845 -2.16E-05
14 OT DIIS 0.15E+00 1.4 0.00000121 -3800.0523486940 -5.01E-06
15 OT DIIS 0.15E+00 1.4 0.00000089 -3800.0523506952 -2.00E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998961 0.0000001039
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001033
Total charge density g-space grids: 0.0000001033
Overlap energy of the core charge distribution: 0.00000984862976
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.38095867546053
Hartree energy: 4107.30071353557287
Exchange-correlation energy: -928.25994837289909
Total energy: -3800.05235069521495
outer SCF iter = 1 RMS gradient = 0.89E-06 energy = -3800.0523506952
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.052350695214955
MD| ***************************************************************************
MD| Step number 21444
MD| Time [fs] 10722.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.809867 21.274017
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005235070E+04 -0.379999400135E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00236525 -3794.9210420509 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00135730 -3797.8929610676 -2.97E+00
3 OT DIIS 0.15E+00 1.4 0.00053931 -3799.4809172806 -1.59E+00
4 OT DIIS 0.15E+00 1.4 0.00030033 -3799.8129100239 -3.32E-01
5 OT DIIS 0.15E+00 1.4 0.00017562 -3799.9470765257 -1.34E-01
6 OT DIIS 0.15E+00 1.4 0.00009197 -3800.0035090803 -5.64E-02
7 OT DIIS 0.15E+00 1.4 0.00005091 -3800.0184118196 -1.49E-02
8 OT DIIS 0.15E+00 1.4 0.00002663 -3800.0231457111 -4.73E-03
9 OT DIIS 0.15E+00 1.5 0.00001373 -3800.0244690229 -1.32E-03
10 OT DIIS 0.15E+00 1.4 0.00000860 -3800.0247677135 -2.99E-04
11 OT DIIS 0.15E+00 1.4 0.00000465 -3800.0249059574 -1.38E-04
12 OT DIIS 0.15E+00 1.4 0.00000292 -3800.0249422596 -3.63E-05
13 OT DIIS 0.15E+00 1.4 0.00000178 -3800.0249568566 -1.46E-05
14 OT DIIS 0.15E+00 1.4 0.00000117 -3800.0249616323 -4.78E-06
15 OT DIIS 0.15E+00 1.4 0.00000086 -3800.0249634532 -1.82E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000210 -0.0000000210
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000216
Total charge density g-space grids: -0.0000000216
Overlap energy of the core charge distribution: 0.00001350325031
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.91862957402554
Hartree energy: 4106.21396098720561
Exchange-correlation energy: -928.68348313571187
Total energy: -3800.02496345320924
outer SCF iter = 1 RMS gradient = 0.86E-06 energy = -3800.0249634532
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.024963453209239
MD| ***************************************************************************
MD| Step number 21452
MD| Time [fs] 10726.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.391982 21.277406
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002496345E+04 -0.379999405089E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00240498 -3794.6667385162 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139072 -3797.7495145693 -3.08E+00
3 OT DIIS 0.15E+00 1.4 0.00055142 -3799.4311926894 -1.68E+00
4 OT DIIS 0.15E+00 1.4 0.00030673 -3799.7807727714 -3.50E-01
5 OT DIIS 0.15E+00 1.4 0.00017944 -3799.9214646248 -1.41E-01
6 OT DIIS 0.15E+00 1.4 0.00009469 -3799.9803219284 -5.89E-02
7 OT DIIS 0.15E+00 1.4 0.00005260 -3799.9961465683 -1.58E-02
8 OT DIIS 0.15E+00 1.4 0.00002763 -3800.0012031252 -5.06E-03
9 OT DIIS 0.15E+00 1.4 0.00001438 -3800.0026213437 -1.42E-03
10 OT DIIS 0.15E+00 1.4 0.00000896 -3800.0029516922 -3.30E-04
11 OT DIIS 0.15E+00 1.4 0.00000486 -3800.0031014588 -1.50E-04
12 OT DIIS 0.15E+00 1.4 0.00000288 -3800.0031434784 -4.20E-05
13 OT DIIS 0.15E+00 1.4 0.00000184 -3800.0031566839 -1.32E-05
14 OT DIIS 0.15E+00 1.4 0.00000113 -3800.0031619808 -5.30E-06
15 OT DIIS 0.15E+00 1.4 0.00000081 -3800.0031636242 -1.64E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999770 0.0000000230
Core density on regular grids: 1779.9999999993 -0.0000000007
Total charge density on r-space grids: 0.0000000223
Total charge density g-space grids: 0.0000000223
Overlap energy of the core charge distribution: 0.00001350020721
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.17069526451542
Hartree energy: 4107.48456074111800
Exchange-correlation energy: -928.18434874807463
Total energy: -3800.00316362421290
outer SCF iter = 1 RMS gradient = 0.81E-06 energy = -3800.0031636242
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.003163624212903
MD| ***************************************************************************
MD| Step number 21460
MD| Time [fs] 10730.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.261240 21.280540
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000316362E+04 -0.379999406529E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00249969 -3794.2475783660 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00144580 -3797.5779681422 -3.33E+00
3 OT DIIS 0.15E+00 1.4 0.00057444 -3799.3971585850 -1.82E+00
4 OT DIIS 0.15E+00 1.4 0.00032165 -3799.7768110844 -3.80E-01
5 OT DIIS 0.15E+00 1.4 0.00018954 -3799.9312792767 -1.54E-01
6 OT DIIS 0.15E+00 1.4 0.00009899 -3799.9980138164 -6.67E-02
7 OT DIIS 0.15E+00 1.4 0.00005426 -3800.0155133408 -1.75E-02
8 OT DIIS 0.15E+00 1.4 0.00002822 -3800.0209296408 -5.42E-03
9 OT DIIS 0.15E+00 1.4 0.00001470 -3800.0224076193 -1.48E-03
10 OT DIIS 0.15E+00 1.4 0.00000920 -3800.0227517963 -3.44E-04
11 OT DIIS 0.15E+00 1.4 0.00000490 -3800.0229116458 -1.60E-04
12 OT DIIS 0.15E+00 1.4 0.00000311 -3800.0229512024 -3.96E-05
13 OT DIIS 0.15E+00 1.4 0.00000178 -3800.0229682497 -1.70E-05
14 OT DIIS 0.15E+00 1.4 0.00000120 -3800.0229726763 -4.43E-06
15 OT DIIS 0.15E+00 1.4 0.00000087 -3800.0229745669 -1.89E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999722 0.0000000278
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000272
Total charge density g-space grids: 0.0000000272
Overlap energy of the core charge distribution: 0.00001084720269
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.92299742531623
Hartree energy: 4106.20799847947092
Exchange-correlation energy: -928.67989693686889
Total energy: -3800.02297456685710
outer SCF iter = 1 RMS gradient = 0.87E-06 energy = -3800.0229745669
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.022974566857101
MD| ***************************************************************************
MD| Step number 21468
MD| Time [fs] 10734.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.203601 21.285100
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002297457E+04 -0.379999411039E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00248753 -3794.2941842880 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00143899 -3797.5928728975 -3.30E+00
3 OT DIIS 0.15E+00 1.4 0.00057337 -3799.3955680549 -1.80E+00
4 OT DIIS 0.15E+00 1.4 0.00031888 -3799.7767178016 -3.81E-01
5 OT DIIS 0.15E+00 1.4 0.00018583 -3799.9301712501 -1.53E-01
6 OT DIIS 0.15E+00 1.4 0.00009860 -3799.9933180708 -6.31E-02
7 OT DIIS 0.15E+00 1.4 0.00005494 -3800.0104675504 -1.71E-02
8 OT DIIS 0.15E+00 1.4 0.00002896 -3800.0160012155 -5.53E-03
9 OT DIIS 0.15E+00 1.4 0.00001505 -3800.0175709736 -1.57E-03
10 OT DIIS 0.15E+00 1.4 0.00000945 -3800.0179318898 -3.61E-04
11 OT DIIS 0.15E+00 1.4 0.00000525 -3800.0180981691 -1.66E-04
12 OT DIIS 0.15E+00 1.4 0.00000295 -3800.0181509109 -5.27E-05
13 OT DIIS 0.15E+00 1.4 0.00000198 -3800.0181646402 -1.37E-05
14 OT DIIS 0.15E+00 1.4 0.00000130 -3800.0181709546 -6.31E-06
15 OT DIIS 0.15E+00 1.4 0.00000095 -3800.0181733874 -2.43E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999997683 0.0000002317
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000002311
Total charge density g-space grids: 0.0000002311
Overlap energy of the core charge distribution: 0.00001151418168
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.71617136531950
Hartree energy: 4107.09019758329305
Exchange-correlation energy: -928.35046946823115
Total energy: -3800.01817338741557
outer SCF iter = 1 RMS gradient = 0.95E-06 energy = -3800.0181733874
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.018173387415573
MD| ***************************************************************************
MD| Step number 21476
MD| Time [fs] 10738.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.700849 21.288822
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001817339E+04 -0.379999414746E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243210 -3794.5725452254 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140734 -3797.7257018875 -3.15E+00
3 OT DIIS 0.15E+00 1.4 0.00055929 -3799.4511502813 -1.73E+00
4 OT DIIS 0.15E+00 1.4 0.00031114 -3799.8130742961 -3.62E-01
5 OT DIIS 0.15E+00 1.4 0.00018121 -3799.9595768751 -1.47E-01
6 OT DIIS 0.15E+00 1.4 0.00009493 -3800.0205670181 -6.10E-02
7 OT DIIS 0.15E+00 1.4 0.00005203 -3800.0366673435 -1.61E-02
8 OT DIIS 0.15E+00 1.4 0.00002714 -3800.0416417861 -4.97E-03
9 OT DIIS 0.15E+00 1.4 0.00001410 -3800.0430161050 -1.37E-03
10 OT DIIS 0.15E+00 1.4 0.00000896 -3800.0433290327 -3.13E-04
11 OT DIIS 0.15E+00 1.4 0.00000481 -3800.0434821773 -1.53E-04
12 OT DIIS 0.15E+00 1.4 0.00000310 -3800.0435202582 -3.81E-05
13 OT DIIS 0.15E+00 1.4 0.00000180 -3800.0435375009 -1.72E-05
14 OT DIIS 0.15E+00 1.4 0.00000122 -3800.0435421983 -4.70E-06
15 OT DIIS 0.15E+00 1.4 0.00000090 -3800.0435441116 -1.91E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000518 -0.0000000518
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000524
Total charge density g-space grids: -0.0000000524
Overlap energy of the core charge distribution: 0.00001344587879
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.60453711133232
Hartree energy: 4107.15001873761503
Exchange-correlation energy: -928.32402902443118
Total energy: -3800.04354411158329
outer SCF iter = 1 RMS gradient = 0.90E-06 energy = -3800.0435441116
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.043544111583287
MD| ***************************************************************************
MD| Step number 21484
MD| Time [fs] 10742.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.405920 21.293567
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004354411E+04 -0.379999422265E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00241159 -3794.7069320507 -3.79E+03
2 OT DIIS 0.15E+00 1.3 0.00139037 -3797.8022468774 -3.10E+00
3 OT DIIS 0.15E+00 1.4 0.00055265 -3799.4793008258 -1.68E+00
4 OT DIIS 0.15E+00 1.4 0.00030803 -3799.8314772137 -3.52E-01
5 OT DIIS 0.15E+00 1.4 0.00017831 -3799.9761470711 -1.45E-01
6 OT DIIS 0.15E+00 1.4 0.00009364 -3800.0351574254 -5.90E-02
7 OT DIIS 0.15E+00 1.4 0.00005191 -3800.0507329219 -1.56E-02
8 OT DIIS 0.15E+00 1.4 0.00002722 -3800.0556821986 -4.95E-03
9 OT DIIS 0.15E+00 1.4 0.00001418 -3800.0570668700 -1.38E-03
10 OT DIIS 0.15E+00 1.4 0.00000898 -3800.0573874141 -3.21E-04
11 OT DIIS 0.15E+00 1.4 0.00000492 -3800.0575422722 -1.55E-04
12 OT DIIS 0.15E+00 1.4 0.00000337 -3800.0575807306 -3.85E-05
13 OT DIIS 0.15E+00 1.5 0.00000201 -3800.0576030446 -2.23E-05
14 OT DIIS 0.15E+00 1.4 0.00000143 -3800.0576097767 -6.73E-06
15 OT DIIS 0.15E+00 1.4 0.00000110 -3800.0576129716 -3.19E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000002248 -0.0000002248
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000002254
Total charge density g-space grids: -0.0000002254
Overlap energy of the core charge distribution: 0.00001377590270
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.24880603825068
Hartree energy: 4105.95182807729270
Exchange-correlation energy: -928.78417648109212
Total energy: -3800.05761297162280
outer SCF iter = 1 RMS gradient = 0.11E-05 energy = -3800.0576129716
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000079 -3800.0576154562 -2.48E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000002248 -0.0000002248
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000002254
Total charge density g-space grids: -0.0000002254
Overlap energy of the core charge distribution: 0.00001377590270
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.24865026832049
Hartree energy: 4105.95194274441565
Exchange-correlation energy: -928.78413786286683
Total energy: -3800.05761545620544
outer SCF iter = 2 RMS gradient = 0.79E-06 energy = -3800.0576154562
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.057615456205440
MD| ***************************************************************************
MD| Step number 21492
MD| Time [fs] 10746.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 26.556514 21.301481
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005761546E+04 -0.379999431798E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243430 -3794.5679224876 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140680 -3797.7258859334 -3.16E+00
3 OT DIIS 0.15E+00 1.4 0.00055732 -3799.4459466401 -1.72E+00
4 OT DIIS 0.15E+00 1.4 0.00031021 -3799.8040162990 -3.58E-01
5 OT DIIS 0.15E+00 1.4 0.00018171 -3799.9488301281 -1.45E-01
6 OT DIIS 0.15E+00 1.4 0.00009567 -3800.0099127380 -6.11E-02
7 OT DIIS 0.15E+00 1.4 0.00005247 -3800.0262872592 -1.64E-02
8 OT DIIS 0.15E+00 1.4 0.00002740 -3800.0313463970 -5.06E-03
9 OT DIIS 0.15E+00 1.4 0.00001416 -3800.0327510177 -1.40E-03
10 OT DIIS 0.15E+00 1.4 0.00000913 -3800.0330615645 -3.11E-04
11 OT DIIS 0.15E+00 1.4 0.00000501 -3800.0332194274 -1.58E-04
12 OT DIIS 0.15E+00 1.4 0.00000286 -3800.0332673714 -4.79E-05
13 OT DIIS 0.15E+00 1.4 0.00000185 -3800.0332809631 -1.36E-05
14 OT DIIS 0.15E+00 1.4 0.00000128 -3800.0332860985 -5.14E-06
15 OT DIIS 0.15E+00 1.4 0.00000094 -3800.0332884033 -2.30E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000802 -0.0000000802
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000808
Total charge density g-space grids: -0.0000000808
Overlap energy of the core charge distribution: 0.00001209876072
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.89913144561342
Hartree energy: 4107.65839383830644
Exchange-correlation energy: -928.11674140396042
Total energy: -3800.03328840325821
outer SCF iter = 1 RMS gradient = 0.94E-06 energy = -3800.0332884033
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.033288403258211
MD| ***************************************************************************
MD| Step number 21500
MD| Time [fs] 10750.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 26.062529 21.308555
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003328840E+04 -0.379999437588E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00244977 -3794.5035877604 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141516 -3797.6999284509 -3.20E+00
3 OT DIIS 0.15E+00 1.4 0.00056275 -3799.4411549445 -1.74E+00
4 OT DIIS 0.15E+00 1.5 0.00031485 -3799.8054423998 -3.64E-01
5 OT DIIS 0.15E+00 1.4 0.00018260 -3799.9557712837 -1.50E-01
6 OT DIIS 0.15E+00 1.4 0.00009544 -3800.0176572062 -6.19E-02
7 OT DIIS 0.15E+00 1.4 0.00005281 -3800.0338266408 -1.62E-02
8 OT DIIS 0.15E+00 1.4 0.00002749 -3800.0389656487 -5.14E-03
9 OT DIIS 0.15E+00 1.4 0.00001422 -3800.0403776135 -1.41E-03
10 OT DIIS 0.15E+00 1.4 0.00000882 -3800.0407034095 -3.26E-04
11 OT DIIS 0.15E+00 1.4 0.00000473 -3800.0408497681 -1.46E-04
12 OT DIIS 0.15E+00 1.4 0.00000316 -3800.0408842052 -3.44E-05
13 OT DIIS 0.15E+00 1.4 0.00000164 -3800.0409037568 -1.96E-05
14 OT DIIS 0.15E+00 1.4 0.00000111 -3800.0409077837 -4.03E-06
15 OT DIIS 0.15E+00 1.4 0.00000081 -3800.0409094817 -1.70E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999341 0.0000000659
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000653
Total charge density g-space grids: 0.0000000653
Overlap energy of the core charge distribution: 0.00001374235409
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.48740212870825
Hartree energy: 4105.78840723752546
Exchange-correlation energy: -928.84264820831982
Total energy: -3800.04090948170960
outer SCF iter = 1 RMS gradient = 0.81E-06 energy = -3800.0409094817
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.040909481709605
MD| ***************************************************************************
MD| Step number 21508
MD| Time [fs] 10754.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.021459 21.314008
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004090948E+04 -0.379999444421E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00245679 -3794.4442223404 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141817 -3797.6590874373 -3.21E+00
3 OT DIIS 0.15E+00 1.4 0.00056309 -3799.4049910625 -1.75E+00
4 OT DIIS 0.15E+00 1.4 0.00031426 -3799.7707064002 -3.66E-01
5 OT DIIS 0.15E+00 1.4 0.00018172 -3799.9210439558 -1.50E-01
6 OT DIIS 0.15E+00 1.4 0.00009522 -3799.9818910137 -6.08E-02
7 OT DIIS 0.15E+00 1.4 0.00005282 -3799.9978405096 -1.59E-02
8 OT DIIS 0.15E+00 1.4 0.00002777 -3800.0029273163 -5.09E-03
9 OT DIIS 0.15E+00 1.4 0.00001434 -3800.0043717672 -1.44E-03
10 OT DIIS 0.15E+00 1.4 0.00000915 -3800.0046933464 -3.22E-04
11 OT DIIS 0.15E+00 1.4 0.00000503 -3800.0048504479 -1.57E-04
12 OT DIIS 0.15E+00 1.4 0.00000286 -3800.0048985219 -4.81E-05
13 OT DIIS 0.15E+00 1.4 0.00000188 -3800.0049115671 -1.30E-05
14 OT DIIS 0.15E+00 1.4 0.00000126 -3800.0049170111 -5.44E-06
15 OT DIIS 0.15E+00 1.4 0.00000092 -3800.0049192086 -2.20E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000260 -0.0000000260
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000266
Total charge density g-space grids: -0.0000000266
Overlap energy of the core charge distribution: 0.00001896688083
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.05285559562071
Hartree energy: 4106.85401655460646
Exchange-correlation energy: -928.43772594371922
Total energy: -3800.00491920858940
outer SCF iter = 1 RMS gradient = 0.92E-06 energy = -3800.0049192086
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.004919208589399
MD| ***************************************************************************
MD| Step number 21516
MD| Time [fs] 10758.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.148699 21.318122
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000491921E+04 -0.379999445942E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00247627 -3794.3365730119 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00143178 -3797.6050316523 -3.27E+00
3 OT DIIS 0.15E+00 1.4 0.00056626 -3799.3885395656 -1.78E+00
4 OT DIIS 0.15E+00 1.4 0.00031514 -3799.7581434653 -3.70E-01
5 OT DIIS 0.15E+00 1.4 0.00018417 -3799.9070314768 -1.49E-01
6 OT DIIS 0.15E+00 1.4 0.00009620 -3799.9696517679 -6.26E-02
7 OT DIIS 0.15E+00 1.4 0.00005277 -3799.9860584056 -1.64E-02
8 OT DIIS 0.15E+00 1.4 0.00002753 -3799.9911549154 -5.10E-03
9 OT DIIS 0.15E+00 1.4 0.00001429 -3799.9925727833 -1.42E-03
10 OT DIIS 0.15E+00 1.4 0.00000920 -3799.9928906642 -3.18E-04
11 OT DIIS 0.15E+00 1.4 0.00000503 -3799.9930523621 -1.62E-04
12 OT DIIS 0.15E+00 1.4 0.00000314 -3799.9930971619 -4.48E-05
13 OT DIIS 0.15E+00 1.4 0.00000198 -3799.9931143461 -1.72E-05
14 OT DIIS 0.15E+00 1.4 0.00000139 -3799.9931203524 -6.01E-06
15 OT DIIS 0.15E+00 1.4 0.00000105 -3799.9931231018 -2.75E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000000214 -0.0000000214
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000220
Total charge density g-space grids: -0.0000000220
Overlap energy of the core charge distribution: 0.00001272122602
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.89358296892351
Hartree energy: 4106.98807423049220
Exchange-correlation energy: -928.40070864042491
Total energy: -3799.99312310176128
outer SCF iter = 1 RMS gradient = 0.11E-05 energy = -3799.9931231018
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000074 -3799.9931252568 -2.15E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000000214 -0.0000000214
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000220
Total charge density g-space grids: -0.0000000220
Overlap energy of the core charge distribution: 0.00001272122602
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.89474412001346
Hartree energy: 4106.98712304209675
Exchange-correlation energy: -928.40092075811640
Total energy: -3799.99312525675850
outer SCF iter = 2 RMS gradient = 0.74E-06 energy = -3799.9931252568
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.993125256758503
MD| ***************************************************************************
MD| Step number 21524
MD| Time [fs] 10762.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 37.288371 21.341035
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999312526E+04 -0.379999445750E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00245830 -3794.4512209594 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141761 -3797.6676371208 -3.22E+00
3 OT DIIS 0.15E+00 1.4 0.00056273 -3799.4112624169 -1.74E+00
4 OT DIIS 0.15E+00 1.4 0.00031340 -3799.7752781334 -3.64E-01
5 OT DIIS 0.15E+00 1.4 0.00018146 -3799.9241946390 -1.49E-01
6 OT DIIS 0.15E+00 1.4 0.00009480 -3799.9851903889 -6.10E-02
7 OT DIIS 0.15E+00 1.4 0.00005275 -3800.0010703767 -1.59E-02
8 OT DIIS 0.15E+00 1.4 0.00002764 -3800.0061690865 -5.10E-03
9 OT DIIS 0.15E+00 1.4 0.00001438 -3800.0075872303 -1.42E-03
10 OT DIIS 0.15E+00 1.4 0.00000877 -3800.0079275822 -3.40E-04
11 OT DIIS 0.15E+00 1.4 0.00000469 -3800.0080721879 -1.45E-04
12 OT DIIS 0.15E+00 1.4 0.00000317 -3800.0081054995 -3.33E-05
13 OT DIIS 0.15E+00 1.4 0.00000165 -3800.0081249942 -1.95E-05
14 OT DIIS 0.15E+00 1.4 0.00000109 -3800.0081291506 -4.16E-06
15 OT DIIS 0.15E+00 1.4 0.00000078 -3800.0081308283 -1.68E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000033 -0.0000000033
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000039
Total charge density g-space grids: -0.0000000039
Overlap energy of the core charge distribution: 0.00001004404081
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.66696225760506
Hartree energy: 4105.69615157044791
Exchange-correlation energy: -928.89717031839552
Total energy: -3800.00813082828017
outer SCF iter = 1 RMS gradient = 0.78E-06 energy = -3800.0081308283
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.008130828280173
MD| ***************************************************************************
MD| Step number 21532
MD| Time [fs] 10766.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.805284 21.345948
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000813083E+04 -0.379999447690E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00240908 -3794.6424009729 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139244 -3797.7363030329 -3.09E+00
3 OT DIIS 0.15E+00 1.4 0.00055092 -3799.4205935511 -1.68E+00
4 OT DIIS 0.15E+00 1.4 0.00030691 -3799.7699033064 -3.49E-01
5 OT DIIS 0.15E+00 1.4 0.00018392 -3799.9079073250 -1.38E-01
6 OT DIIS 0.15E+00 1.4 0.00009641 -3799.9704778761 -6.26E-02
7 OT DIIS 0.15E+00 1.4 0.00005223 -3799.9872043664 -1.67E-02
8 OT DIIS 0.15E+00 1.4 0.00002727 -3799.9922122506 -5.01E-03
9 OT DIIS 0.15E+00 1.4 0.00001418 -3799.9936018761 -1.39E-03
10 OT DIIS 0.15E+00 1.4 0.00000909 -3799.9939171790 -3.15E-04
11 OT DIIS 0.15E+00 1.4 0.00000501 -3799.9940728215 -1.56E-04
12 OT DIIS 0.15E+00 1.4 0.00000262 -3799.9941234533 -5.06E-05
13 OT DIIS 0.15E+00 1.4 0.00000157 -3799.9941355668 -1.21E-05
14 OT DIIS 0.15E+00 1.4 0.00000110 -3799.9941391266 -3.56E-06
15 OT DIIS 0.15E+00 1.4 0.00000079 -3799.9941409093 -1.78E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000883 -0.0000000883
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000889
Total charge density g-space grids: -0.0000000889
Overlap energy of the core charge distribution: 0.00001247983143
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.08368109315370
Hartree energy: 4107.56209193097129
Exchange-correlation energy: -928.16584203127491
Total energy: -3799.99414090929622
outer SCF iter = 1 RMS gradient = 0.79E-06 energy = -3799.9941409093
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.994140909296220
MD| ***************************************************************************
MD| Step number 21540
MD| Time [fs] 10770.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.396555 21.351630
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999414091E+04 -0.379999447643E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00240876 -3794.6691918527 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139332 -3797.7611228866 -3.09E+00
3 OT DIIS 0.15E+00 1.4 0.00055324 -3799.4522466497 -1.69E+00
4 OT DIIS 0.15E+00 1.4 0.00030985 -3799.8048210244 -3.53E-01
5 OT DIIS 0.15E+00 1.4 0.00017993 -3799.9506335854 -1.46E-01
6 OT DIIS 0.15E+00 1.4 0.00009412 -3800.0109382944 -6.03E-02
7 OT DIIS 0.15E+00 1.4 0.00005193 -3800.0267536070 -1.58E-02
8 OT DIIS 0.15E+00 1.4 0.00002709 -3800.0317370255 -4.98E-03
9 OT DIIS 0.15E+00 1.4 0.00001413 -3800.0331140868 -1.38E-03
10 OT DIIS 0.15E+00 1.4 0.00000874 -3800.0334448722 -3.31E-04
11 OT DIIS 0.15E+00 1.4 0.00000489 -3800.0335879018 -1.43E-04
12 OT DIIS 0.15E+00 1.4 0.00000330 -3800.0336266265 -3.87E-05
13 OT DIIS 0.15E+00 1.4 0.00000176 -3800.0336493726 -2.27E-05
14 OT DIIS 0.15E+00 1.4 0.00000125 -3800.0336543951 -5.02E-06
15 OT DIIS 0.15E+00 1.4 0.00000094 -3800.0336569045 -2.51E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998972 0.0000001028
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001022
Total charge density g-space grids: 0.0000001022
Overlap energy of the core charge distribution: 0.00001509309406
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.70966807863442
Hartree energy: 4105.63073584913764
Exchange-correlation energy: -928.89999154341012
Total energy: -3800.03365690452256
outer SCF iter = 1 RMS gradient = 0.94E-06 energy = -3800.0336569045
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.033656904522559
MD| ***************************************************************************
MD| Step number 21548
MD| Time [fs] 10774.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.433852 21.354517
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003365690E+04 -0.379999453077E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00244510 -3794.5197197876 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141626 -3797.7094108118 -3.19E+00
3 OT DIIS 0.15E+00 1.4 0.00055931 -3799.4572281637 -1.75E+00
4 OT DIIS 0.15E+00 1.4 0.00031138 -3799.8189106458 -3.62E-01
5 OT DIIS 0.15E+00 1.4 0.00018203 -3799.9652106543 -1.46E-01
6 OT DIIS 0.15E+00 1.4 0.00009589 -3800.0262978715 -6.11E-02
7 OT DIIS 0.15E+00 1.4 0.00005279 -3800.0426259910 -1.63E-02
8 OT DIIS 0.15E+00 1.4 0.00002761 -3800.0477245431 -5.10E-03
9 OT DIIS 0.15E+00 1.4 0.00001424 -3800.0491478668 -1.42E-03
10 OT DIIS 0.15E+00 1.4 0.00000909 -3800.0494627888 -3.15E-04
11 OT DIIS 0.15E+00 1.4 0.00000501 -3800.0496167504 -1.54E-04
12 OT DIIS 0.15E+00 1.4 0.00000274 -3800.0496658563 -4.91E-05
13 OT DIIS 0.15E+00 1.4 0.00000181 -3800.0496782747 -1.24E-05
14 OT DIIS 0.15E+00 1.4 0.00000128 -3800.0496833206 -5.05E-06
15 OT DIIS 0.15E+00 1.4 0.00000095 -3800.0496858577 -2.54E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998597 0.0000001403
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001397
Total charge density g-space grids: 0.0000001397
Overlap energy of the core charge distribution: 0.00001084244368
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.75140511281825
Hartree energy: 4107.03400766400046
Exchange-correlation energy: -928.36102509496266
Total energy: -3800.04968585767938
outer SCF iter = 1 RMS gradient = 0.95E-06 energy = -3800.0496858577
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.049685857679378
MD| ***************************************************************************
MD| Step number 21556
MD| Time [fs] 10778.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.782366 21.357848
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004968586E+04 -0.379999460643E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243362 -3794.5265114253 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141456 -3797.6898850600 -3.16E+00
3 OT DIIS 0.15E+00 1.4 0.00055896 -3799.4425864114 -1.75E+00
4 OT DIIS 0.15E+00 1.4 0.00031243 -3799.8043387308 -3.62E-01
5 OT DIIS 0.15E+00 1.4 0.00018237 -3799.9523937029 -1.48E-01
6 OT DIIS 0.15E+00 1.4 0.00009591 -3800.0143727467 -6.20E-02
7 OT DIIS 0.15E+00 1.4 0.00005258 -3800.0309099627 -1.65E-02
8 OT DIIS 0.15E+00 1.4 0.00002751 -3800.0360193892 -5.11E-03
9 OT DIIS 0.15E+00 1.4 0.00001440 -3800.0374424436 -1.42E-03
10 OT DIIS 0.15E+00 1.4 0.00000921 -3800.0377726952 -3.30E-04
11 OT DIIS 0.15E+00 1.4 0.00000501 -3800.0379368273 -1.64E-04
12 OT DIIS 0.15E+00 1.4 0.00000337 -3800.0379774666 -4.06E-05
13 OT DIIS 0.15E+00 1.4 0.00000195 -3800.0379996600 -2.22E-05
14 OT DIIS 0.15E+00 1.4 0.00000139 -3800.0380055480 -5.89E-06
15 OT DIIS 0.15E+00 1.4 0.00000107 -3800.0380084315 -2.88E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000000650 -0.0000000650
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000656
Total charge density g-space grids: -0.0000000656
Overlap energy of the core charge distribution: 0.00001004068438
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.60080940057014
Hartree energy: 4107.16129249365895
Exchange-correlation energy: -928.32603598448077
Total energy: -3800.03800843154477
outer SCF iter = 1 RMS gradient = 0.11E-05 energy = -3800.0380084315
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000075 -3800.0380108025 -2.37E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000000650 -0.0000000650
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000656
Total charge density g-space grids: -0.0000000656
Overlap energy of the core charge distribution: 0.00001004068438
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.60174486281312
Hartree energy: 4107.16054776830606
Exchange-correlation energy: -928.32622909230463
Total energy: -3800.03801080247831
outer SCF iter = 2 RMS gradient = 0.75E-06 energy = -3800.0380108025
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.038010802478311
MD| ***************************************************************************
MD| Step number 21564
MD| Time [fs] 10782.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.128215 21.362964
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003801080E+04 -0.379999466532E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00237231 -3794.8220637757 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00136993 -3797.8191724369 -3.00E+00
3 OT DIIS 0.15E+00 1.4 0.00054403 -3799.4498805769 -1.63E+00
4 OT DIIS 0.15E+00 1.4 0.00030470 -3799.7903666163 -3.40E-01
5 OT DIIS 0.15E+00 1.4 0.00017557 -3799.9324724367 -1.42E-01
6 OT DIIS 0.15E+00 1.4 0.00009189 -3799.9897210040 -5.72E-02
7 OT DIIS 0.15E+00 1.4 0.00005104 -3800.0046627975 -1.49E-02
8 OT DIIS 0.15E+00 1.4 0.00002688 -3800.0094291037 -4.77E-03
9 OT DIIS 0.15E+00 1.4 0.00001402 -3800.0107764222 -1.35E-03
10 OT DIIS 0.15E+00 1.4 0.00000871 -3800.0110943026 -3.18E-04
11 OT DIIS 0.15E+00 1.4 0.00000464 -3800.0112389402 -1.45E-04
12 OT DIIS 0.15E+00 1.4 0.00000313 -3800.0112719575 -3.30E-05
13 OT DIIS 0.15E+00 1.4 0.00000175 -3800.0112904588 -1.85E-05
14 OT DIIS 0.15E+00 1.4 0.00000117 -3800.0112951858 -4.73E-06
15 OT DIIS 0.15E+00 1.4 0.00000087 -3800.0112971251 -1.94E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001190 -0.0000001190
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001196
Total charge density g-space grids: -0.0000001196
Overlap energy of the core charge distribution: 0.00001253674792
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.42477327395682
Hartree energy: 4105.86248863094715
Exchange-correlation energy: -928.82448718474689
Total energy: -3800.01129712507327
outer SCF iter = 1 RMS gradient = 0.87E-06 energy = -3800.0112971251
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.011297125073270
MD| ***************************************************************************
MD| Step number 21572
MD| Time [fs] 10786.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.087970 21.366621
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001129713E+04 -0.379999468764E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00240719 -3794.6749549753 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138705 -3797.7602445303 -3.09E+00
3 OT DIIS 0.15E+00 1.4 0.00054777 -3799.4255217934 -1.67E+00
4 OT DIIS 0.15E+00 1.4 0.00030523 -3799.7698305697 -3.44E-01
5 OT DIIS 0.15E+00 1.4 0.00018197 -3799.9066814084 -1.37E-01
6 OT DIIS 0.15E+00 1.4 0.00009525 -3799.9677610118 -6.11E-02
7 OT DIIS 0.15E+00 1.4 0.00005187 -3799.9839561365 -1.62E-02
8 OT DIIS 0.15E+00 1.4 0.00002708 -3799.9888832086 -4.93E-03
9 OT DIIS 0.15E+00 1.4 0.00001389 -3799.9902517852 -1.37E-03
10 OT DIIS 0.15E+00 1.4 0.00000882 -3799.9905529559 -3.01E-04
11 OT DIIS 0.15E+00 1.4 0.00000487 -3799.9906959848 -1.43E-04
12 OT DIIS 0.15E+00 1.4 0.00000251 -3799.9907432041 -4.72E-05
13 OT DIIS 0.15E+00 1.4 0.00000150 -3799.9907542043 -1.10E-05
14 OT DIIS 0.15E+00 1.4 0.00000103 -3799.9907573437 -3.14E-06
15 OT DIIS 0.15E+00 1.4 0.00000070 -3799.9907589240 -1.58E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000117 -0.0000000117
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000124
Total charge density g-space grids: -0.0000000124
Overlap energy of the core charge distribution: 0.00001602925484
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.27243023789379
Hartree energy: 4107.42531546262217
Exchange-correlation energy: -928.21443627183021
Total energy: -3799.99075892403744
outer SCF iter = 1 RMS gradient = 0.70E-06 energy = -3799.9907589240
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.990758924037436
MD| ***************************************************************************
MD| Step number 21580
MD| Time [fs] 10790.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.236503 21.369105
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999075892E+04 -0.379999468243E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00249345 -3794.2753848626 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00144481 -3797.5909696283 -3.32E+00
3 OT DIIS 0.15E+00 1.4 0.00057337 -3799.4132019352 -1.82E+00
4 OT DIIS 0.15E+00 1.4 0.00031909 -3799.7929802381 -3.80E-01
5 OT DIIS 0.15E+00 1.4 0.00018440 -3799.9475315392 -1.55E-01
6 OT DIIS 0.15E+00 1.4 0.00009628 -3800.0104546606 -6.29E-02
7 OT DIIS 0.15E+00 1.4 0.00005309 -3800.0268775014 -1.64E-02
8 OT DIIS 0.15E+00 1.4 0.00002772 -3800.0320351253 -5.16E-03
9 OT DIIS 0.15E+00 1.4 0.00001437 -3800.0334650523 -1.43E-03
10 OT DIIS 0.15E+00 1.4 0.00000874 -3800.0338065869 -3.42E-04
11 OT DIIS 0.15E+00 1.4 0.00000475 -3800.0339480728 -1.41E-04
12 OT DIIS 0.15E+00 1.4 0.00000316 -3800.0339831945 -3.51E-05
13 OT DIIS 0.15E+00 1.4 0.00000156 -3800.0340030164 -1.98E-05
14 OT DIIS 0.15E+00 1.4 0.00000101 -3800.0340066935 -3.68E-06
15 OT DIIS 0.15E+00 1.4 0.00000072 -3800.0340081269 -1.43E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999482 0.0000000518
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000512
Total charge density g-space grids: 0.0000000512
Overlap energy of the core charge distribution: 0.00001129409602
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.05470292868358
Hartree energy: 4106.11674213431252
Exchange-correlation energy: -928.73138010202365
Total energy: -3800.03400812690961
outer SCF iter = 1 RMS gradient = 0.72E-06 energy = -3800.0340081269
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.034008126909612
MD| ***************************************************************************
MD| Step number 21588
MD| Time [fs] 10794.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.684263 21.372147
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003400813E+04 -0.379999473410E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00248795 -3794.3400611222 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00143641 -3797.6376092254 -3.30E+00
3 OT DIIS 0.15E+00 1.4 0.00056795 -3799.4289993689 -1.79E+00
4 OT DIIS 0.15E+00 1.4 0.00031539 -3799.8010351102 -3.72E-01
5 OT DIIS 0.15E+00 1.4 0.00018421 -3799.9506312114 -1.50E-01
6 OT DIIS 0.15E+00 1.4 0.00009725 -3800.0130135108 -6.24E-02
7 OT DIIS 0.15E+00 1.4 0.00005297 -3800.0299217789 -1.69E-02
8 OT DIIS 0.15E+00 1.4 0.00002752 -3800.0350494388 -5.13E-03
9 OT DIIS 0.15E+00 1.4 0.00001428 -3800.0364517885 -1.40E-03
10 OT DIIS 0.15E+00 1.4 0.00000910 -3800.0367695171 -3.18E-04
11 OT DIIS 0.15E+00 1.4 0.00000495 -3800.0369253778 -1.56E-04
12 OT DIIS 0.15E+00 1.4 0.00000288 -3800.0369706351 -4.53E-05
13 OT DIIS 0.15E+00 1.4 0.00000188 -3800.0369840677 -1.34E-05
14 OT DIIS 0.15E+00 1.4 0.00000125 -3800.0369894756 -5.41E-06
15 OT DIIS 0.15E+00 1.4 0.00000092 -3800.0369915962 -2.12E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000483 -0.0000000483
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000490
Total charge density g-space grids: -0.0000000490
Overlap energy of the core charge distribution: 0.00000974782716
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.27699682734055
Hartree energy: 4107.40162679489185
Exchange-correlation energy: -928.24154058424608
Total energy: -3800.03699159616417
outer SCF iter = 1 RMS gradient = 0.92E-06 energy = -3800.0369915962
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.036991596164171
MD| ***************************************************************************
MD| Step number 21596
MD| Time [fs] 10798.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 27.016433 21.379487
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003699160E+04 -0.379999478905E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00238421 -3794.7646288477 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138127 -3797.7971023792 -3.03E+00
3 OT DIIS 0.15E+00 1.4 0.00054460 -3799.4616299548 -1.66E+00
4 OT DIIS 0.15E+00 1.4 0.00030530 -3799.8039626612 -3.42E-01
5 OT DIIS 0.15E+00 1.4 0.00017711 -3799.9462055737 -1.42E-01
6 OT DIIS 0.15E+00 1.4 0.00009265 -3800.0046600282 -5.85E-02
7 OT DIIS 0.15E+00 1.4 0.00005115 -3800.0198460893 -1.52E-02
8 OT DIIS 0.15E+00 1.4 0.00002691 -3800.0246031835 -4.76E-03
9 OT DIIS 0.15E+00 1.4 0.00001414 -3800.0259400392 -1.34E-03
10 OT DIIS 0.15E+00 1.4 0.00000881 -3800.0262633439 -3.23E-04
11 OT DIIS 0.15E+00 1.4 0.00000472 -3800.0264110259 -1.48E-04
12 OT DIIS 0.15E+00 1.4 0.00000301 -3800.0264478951 -3.69E-05
13 OT DIIS 0.15E+00 1.4 0.00000188 -3800.0264630839 -1.52E-05
14 OT DIIS 0.15E+00 1.4 0.00000125 -3800.0264683761 -5.29E-06
15 OT DIIS 0.15E+00 1.4 0.00000091 -3800.0264705687 -2.19E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000948 -0.0000000948
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000954
Total charge density g-space grids: -0.0000000954
Overlap energy of the core charge distribution: 0.00001503969444
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.90782749329355
Hartree energy: 4106.96573008477753
Exchange-correlation energy: -928.42595880444674
Total energy: -3800.02647056866044
outer SCF iter = 1 RMS gradient = 0.91E-06 energy = -3800.0264705687
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.026470568660443
MD| ***************************************************************************
MD| Step number 21604
MD| Time [fs] 10802.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 29.429075 21.389847
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002647057E+04 -0.379999482983E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00230303 -3795.0862885164 -3.80E+03
2 OT DIIS 0.15E+00 1.3 0.00133653 -3797.9178606034 -2.83E+00
3 OT DIIS 0.15E+00 1.4 0.00052506 -3799.4788004959 -1.56E+00
4 OT DIIS 0.15E+00 1.4 0.00029540 -3799.7968074922 -3.18E-01
5 OT DIIS 0.15E+00 1.4 0.00016966 -3799.9319681130 -1.35E-01
6 OT DIIS 0.15E+00 1.4 0.00008889 -3799.9858008692 -5.38E-02
7 OT DIIS 0.15E+00 1.4 0.00004935 -3799.9998368863 -1.40E-02
8 OT DIIS 0.15E+00 1.4 0.00002610 -3800.0042953725 -4.46E-03
9 OT DIIS 0.15E+00 1.4 0.00001363 -3800.0055743366 -1.28E-03
10 OT DIIS 0.15E+00 1.4 0.00000870 -3800.0058687295 -2.94E-04
11 OT DIIS 0.15E+00 1.4 0.00000472 -3800.0060146562 -1.46E-04
12 OT DIIS 0.15E+00 1.4 0.00000314 -3800.0060510068 -3.64E-05
13 OT DIIS 0.15E+00 1.4 0.00000197 -3800.0060686564 -1.76E-05
14 OT DIIS 0.15E+00 1.4 0.00000136 -3800.0060750451 -6.39E-06
15 OT DIIS 0.15E+00 1.4 0.00000104 -3800.0060777637 -2.72E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000000931 -0.0000000931
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000937
Total charge density g-space grids: -0.0000000937
Overlap energy of the core charge distribution: 0.00001420295028
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.40955268035941
Hartree energy: 4106.61167399143778
Exchange-correlation energy: -928.55323425651477
Total energy: -3800.00607776374636
outer SCF iter = 1 RMS gradient = 0.10E-05 energy = -3800.0060777637
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000074 -3800.0060799131 -2.15E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000000931 -0.0000000931
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000937
Total charge density g-space grids: -0.0000000937
Overlap energy of the core charge distribution: 0.00001420295028
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.40951971169670
Hartree energy: 4106.61170311969727
Exchange-correlation energy: -928.55323256547001
Total energy: -3800.00607991310471
outer SCF iter = 2 RMS gradient = 0.74E-06 energy = -3800.0060799131
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.006079913104713
MD| ***************************************************************************
MD| Step number 21612
MD| Time [fs] 10806.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.369807 21.394917
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000607991E+04 -0.379999484416E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00235125 -3794.9006867033 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00135846 -3797.8463189963 -2.95E+00
3 OT DIIS 0.15E+00 1.4 0.00053798 -3799.4503173749 -1.60E+00
4 OT DIIS 0.15E+00 1.4 0.00030144 -3799.7835095366 -3.33E-01
5 OT DIIS 0.15E+00 1.4 0.00017578 -3799.9209659933 -1.37E-01
6 OT DIIS 0.15E+00 1.4 0.00009149 -3799.9784193654 -5.75E-02
7 OT DIIS 0.15E+00 1.4 0.00005024 -3799.9932531057 -1.48E-02
8 OT DIIS 0.15E+00 1.4 0.00002613 -3799.9978644041 -4.61E-03
9 OT DIIS 0.15E+00 1.4 0.00001341 -3799.9991350125 -1.27E-03
10 OT DIIS 0.15E+00 1.4 0.00000854 -3799.9994134402 -2.78E-04
11 OT DIIS 0.15E+00 1.4 0.00000456 -3799.9995507065 -1.37E-04
12 OT DIIS 0.15E+00 1.4 0.00000284 -3799.9995855942 -3.49E-05
13 OT DIIS 0.15E+00 1.4 0.00000169 -3799.9995994303 -1.38E-05
14 OT DIIS 0.15E+00 1.4 0.00000114 -3799.9996034974 -4.07E-06
15 OT DIIS 0.15E+00 1.4 0.00000084 -3799.9996051761 -1.68E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001525 -0.0000001525
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001531
Total charge density g-space grids: -0.0000001531
Overlap energy of the core charge distribution: 0.00001046105064
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.63146082438379
Hartree energy: 4107.17101381591783
Exchange-correlation energy: -928.32800589546810
Total energy: -3799.99960517609452
outer SCF iter = 1 RMS gradient = 0.84E-06 energy = -3799.9996051761
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.999605176094519
MD| ***************************************************************************
MD| Step number 21620
MD| Time [fs] 10810.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.651939 21.399024
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999960518E+04 -0.379999485016E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00246972 -3794.4003428470 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142214 -3797.6450251114 -3.24E+00
3 OT DIIS 0.15E+00 1.4 0.00056637 -3799.3965715716 -1.75E+00
4 OT DIIS 0.15E+00 1.4 0.00031472 -3799.7654088517 -3.69E-01
5 OT DIIS 0.15E+00 1.4 0.00018344 -3799.9136806097 -1.48E-01
6 OT DIIS 0.15E+00 1.4 0.00009472 -3799.9759427467 -6.23E-02
7 OT DIIS 0.15E+00 1.4 0.00005194 -3799.9917549503 -1.58E-02
8 OT DIIS 0.15E+00 1.4 0.00002724 -3799.9966555144 -4.90E-03
9 OT DIIS 0.15E+00 1.4 0.00001421 -3799.9980348302 -1.38E-03
10 OT DIIS 0.15E+00 1.4 0.00000905 -3799.9983548281 -3.20E-04
11 OT DIIS 0.15E+00 1.4 0.00000499 -3799.9985112975 -1.56E-04
12 OT DIIS 0.15E+00 1.4 0.00000334 -3799.9985523736 -4.11E-05
13 OT DIIS 0.15E+00 1.4 0.00000200 -3799.9985738885 -2.15E-05
14 OT DIIS 0.15E+00 1.4 0.00000144 -3799.9985801845 -6.30E-06
15 OT DIIS 0.15E+00 1.4 0.00000110 -3799.9985834004 -3.22E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000000818 -0.0000000818
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000824
Total charge density g-space grids: -0.0000000824
Overlap energy of the core charge distribution: 0.00001156391334
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.69104374211292
Hartree energy: 4106.40520659079993
Exchange-correlation energy: -928.62076091519953
Total energy: -3799.99858340035098
outer SCF iter = 1 RMS gradient = 0.11E-05 energy = -3799.9985834004
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000078 -3799.9985858831 -2.48E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000000818 -0.0000000818
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000824
Total charge density g-space grids: -0.0000000824
Overlap energy of the core charge distribution: 0.00001156391334
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.69134233933391
Hartree energy: 4106.40497794078874
Exchange-correlation energy: -928.62083334517752
Total energy: -3799.99858588311872
outer SCF iter = 2 RMS gradient = 0.78E-06 energy = -3799.9985858831
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.998585883118722
MD| ***************************************************************************
MD| Step number 21628
MD| Time [fs] 10814.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.428370 21.404054
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999858588E+04 -0.379999485483E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00251756 -3794.2090118975 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00144914 -3797.5815040032 -3.37E+00
3 OT DIIS 0.15E+00 1.4 0.00057269 -3799.3976418401 -1.82E+00
4 OT DIIS 0.15E+00 1.4 0.00031769 -3799.7738982101 -3.76E-01
5 OT DIIS 0.15E+00 1.4 0.00018588 -3799.9243459985 -1.50E-01
6 OT DIIS 0.15E+00 1.4 0.00009885 -3799.9870698886 -6.27E-02
7 OT DIIS 0.15E+00 1.4 0.00005445 -3800.0044250937 -1.74E-02
8 OT DIIS 0.15E+00 1.4 0.00002831 -3800.0098565422 -5.43E-03
9 OT DIIS 0.15E+00 1.4 0.00001462 -3800.0113415881 -1.49E-03
10 OT DIIS 0.15E+00 1.4 0.00000920 -3800.0116767034 -3.35E-04
11 OT DIIS 0.15E+00 1.4 0.00000502 -3800.0118337191 -1.57E-04
12 OT DIIS 0.15E+00 1.4 0.00000281 -3800.0118810603 -4.73E-05
13 OT DIIS 0.15E+00 1.4 0.00000185 -3800.0118934709 -1.24E-05
14 OT DIIS 0.15E+00 1.4 0.00000120 -3800.0118987334 -5.26E-06
15 OT DIIS 0.15E+00 1.4 0.00000087 -3800.0119007098 -1.98E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000754 -0.0000000754
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000760
Total charge density g-space grids: -0.0000000760
Overlap energy of the core charge distribution: 0.00001376266515
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.22420775155706
Hartree energy: 4107.44748640856960
Exchange-correlation energy: -928.20952425062694
Total energy: -3800.01190070981420
outer SCF iter = 1 RMS gradient = 0.87E-06 energy = -3800.0119007098
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.011900709814199
MD| ***************************************************************************
MD| Step number 21636
MD| Time [fs] 10818.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.601544 21.406770
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001190071E+04 -0.379999487590E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00244339 -3794.5212859389 -3.79E+03
2 OT DIIS 0.15E+00 1.3 0.00141388 -3797.7040783017 -3.18E+00
3 OT DIIS 0.15E+00 1.4 0.00055841 -3799.4452803049 -1.74E+00
4 OT DIIS 0.15E+00 1.4 0.00031448 -3799.8037320549 -3.58E-01
5 OT DIIS 0.15E+00 1.4 0.00018266 -3799.9547361919 -1.51E-01
6 OT DIIS 0.15E+00 1.4 0.00009471 -3800.0173981045 -6.27E-02
7 OT DIIS 0.15E+00 1.4 0.00005221 -3800.0333203562 -1.59E-02
8 OT DIIS 0.15E+00 1.4 0.00002759 -3800.0382912757 -4.97E-03
9 OT DIIS 0.15E+00 1.4 0.00001443 -3800.0397129102 -1.42E-03
10 OT DIIS 0.15E+00 1.4 0.00000899 -3800.0400512913 -3.38E-04
11 OT DIIS 0.15E+00 1.4 0.00000481 -3800.0402053475 -1.54E-04
12 OT DIIS 0.15E+00 1.4 0.00000322 -3800.0402412966 -3.59E-05
13 OT DIIS 0.15E+00 1.4 0.00000175 -3800.0402609441 -1.96E-05
14 OT DIIS 0.15E+00 1.4 0.00000118 -3800.0402654110 -4.47E-06
15 OT DIIS 0.15E+00 1.4 0.00000086 -3800.0402673293 -1.92E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001484 -0.0000001484
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001491
Total charge density g-space grids: -0.0000001491
Overlap energy of the core charge distribution: 0.00001389232400
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.81991948498398
Hartree energy: 4106.28511809189877
Exchange-correlation energy: -928.67123441650119
Total energy: -3800.04026732927241
outer SCF iter = 1 RMS gradient = 0.86E-06 energy = -3800.0402673293
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.040267329272410
MD| ***************************************************************************
MD| Step number 21644
MD| Time [fs] 10822.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.443430 21.409263
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004026733E+04 -0.379999493146E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00230998 -3795.0617028725 -3.80E+03
2 OT DIIS 0.15E+00 1.3 0.00134167 -3797.9116854206 -2.85E+00
3 OT DIIS 0.15E+00 1.4 0.00052569 -3799.4855263887 -1.57E+00
4 OT DIIS 0.15E+00 1.4 0.00029582 -3799.8036308571 -3.18E-01
5 OT DIIS 0.15E+00 1.4 0.00017027 -3799.9383506212 -1.35E-01
6 OT DIIS 0.15E+00 1.4 0.00008966 -3799.9921766862 -5.38E-02
7 OT DIIS 0.15E+00 1.4 0.00004982 -3800.0064318292 -1.43E-02
8 OT DIIS 0.15E+00 1.4 0.00002640 -3800.0109703394 -4.54E-03
9 OT DIIS 0.15E+00 1.4 0.00001376 -3800.0122770056 -1.31E-03
10 OT DIIS 0.15E+00 1.4 0.00000859 -3800.0125807164 -3.04E-04
11 OT DIIS 0.15E+00 1.4 0.00000460 -3800.0127194991 -1.39E-04
12 OT DIIS 0.15E+00 1.4 0.00000271 -3800.0127568742 -3.74E-05
13 OT DIIS 0.15E+00 1.4 0.00000176 -3800.0127680950 -1.12E-05
14 OT DIIS 0.15E+00 1.4 0.00000110 -3800.0127727380 -4.64E-06
15 OT DIIS 0.15E+00 1.4 0.00000078 -3800.0127742606 -1.52E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000912 -0.0000000912
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000918
Total charge density g-space grids: -0.0000000918
Overlap energy of the core charge distribution: 0.00000954879682
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.97461448465037
Hartree energy: 4107.62771307694584
Exchange-correlation energy: -928.14102698898660
Total energy: -3800.01277426057095
outer SCF iter = 1 RMS gradient = 0.78E-06 energy = -3800.0127742606
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.012774260570950
MD| ***************************************************************************
MD| Step number 21652
MD| Time [fs] 10826.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.020552 21.413641
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001277426E+04 -0.379999495308E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00228775 -3795.1585434540 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00132403 -3797.9487297993 -2.79E+00
3 OT DIIS 0.15E+00 1.4 0.00052265 -3799.4765947670 -1.53E+00
4 OT DIIS 0.15E+00 1.4 0.00029389 -3799.7910893004 -3.14E-01
5 OT DIIS 0.15E+00 1.4 0.00016902 -3799.9242349258 -1.33E-01
6 OT DIIS 0.15E+00 1.4 0.00008799 -3799.9777153129 -5.35E-02
7 OT DIIS 0.15E+00 1.4 0.00004898 -3799.9913770616 -1.37E-02
8 OT DIIS 0.15E+00 1.4 0.00002586 -3799.9957479281 -4.37E-03
9 OT DIIS 0.15E+00 1.4 0.00001354 -3799.9969863514 -1.24E-03
10 OT DIIS 0.15E+00 1.4 0.00000815 -3799.9972935445 -3.07E-04
11 OT DIIS 0.15E+00 1.4 0.00000433 -3799.9974189838 -1.25E-04
12 OT DIIS 0.15E+00 1.4 0.00000293 -3799.9974469321 -2.79E-05
13 OT DIIS 0.15E+00 1.4 0.00000152 -3799.9974634601 -1.65E-05
14 OT DIIS 0.15E+00 1.4 0.00000100 -3799.9974669116 -3.45E-06
*** SCF run converged in 14 steps ***
Electronic density on regular grids: -1780.0000000270 -0.0000000270
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000276
Total charge density g-space grids: -0.0000000276
Overlap energy of the core charge distribution: 0.00001077089290
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.64463696092298
Hartree energy: 4106.43888199966386
Exchange-correlation energy: -928.60691226113545
Total energy: -3799.99746691163364
outer SCF iter = 1 RMS gradient = 0.10E-05 energy = -3799.9974669116
outer SCF loop converged in 1 iterations or 14 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.997466911633637
MD| ***************************************************************************
MD| Step number 21660
MD| Time [fs] 10830.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 22.595976 21.415060
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999746691E+04 -0.379999495610E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00238689 -3794.7553759412 -3.79E+03
2 OT DIIS 0.15E+00 1.3 0.00137936 -3797.7918632230 -3.04E+00
3 OT DIIS 0.15E+00 1.4 0.00054550 -3799.4458925286 -1.65E+00
4 OT DIIS 0.15E+00 1.4 0.00030294 -3799.7898820021 -3.44E-01
5 OT DIIS 0.15E+00 1.4 0.00017613 -3799.9287608889 -1.39E-01
6 OT DIIS 0.15E+00 1.4 0.00009195 -3799.9861413004 -5.74E-02
7 OT DIIS 0.15E+00 1.4 0.00005061 -3800.0010637524 -1.49E-02
8 OT DIIS 0.15E+00 1.4 0.00002666 -3800.0057185135 -4.65E-03
9 OT DIIS 0.15E+00 1.4 0.00001373 -3800.0070464540 -1.33E-03
10 OT DIIS 0.15E+00 1.4 0.00000873 -3800.0073404375 -2.94E-04
11 OT DIIS 0.15E+00 1.4 0.00000477 -3800.0074820838 -1.42E-04
12 OT DIIS 0.15E+00 1.4 0.00000255 -3800.0075260385 -4.40E-05
13 OT DIIS 0.15E+00 1.4 0.00000162 -3800.0075364384 -1.04E-05
14 OT DIIS 0.15E+00 1.4 0.00000109 -3800.0075401255 -3.69E-06
15 OT DIIS 0.15E+00 1.4 0.00000076 -3800.0075417588 -1.63E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998701 0.0000001299
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001293
Total charge density g-space grids: 0.0000001293
Overlap energy of the core charge distribution: 0.00001732527173
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.48185160620460
Hartree energy: 4106.55309713493625
Exchange-correlation energy: -928.56842344324787
Total energy: -3800.00754175881366
outer SCF iter = 1 RMS gradient = 0.76E-06 energy = -3800.0075417588
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.007541758813659
MD| ***************************************************************************
MD| Step number 21668
MD| Time [fs] 10834.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.448780 21.417478
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000754176E+04 -0.379999497107E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00246189 -3794.4125028805 -3.79E+03
2 OT DIIS 0.15E+00 1.3 0.00142359 -3797.6422143456 -3.23E+00
3 OT DIIS 0.15E+00 1.4 0.00056427 -3799.4066784591 -1.76E+00
4 OT DIIS 0.15E+00 1.4 0.00031385 -3799.7743130021 -3.68E-01
5 OT DIIS 0.15E+00 1.4 0.00018102 -3799.9245923064 -1.50E-01
6 OT DIIS 0.15E+00 1.4 0.00009507 -3799.9853057760 -6.07E-02
7 OT DIIS 0.15E+00 1.4 0.00005274 -3800.0013855778 -1.61E-02
8 OT DIIS 0.15E+00 1.4 0.00002774 -3800.0065116761 -5.13E-03
9 OT DIIS 0.15E+00 1.4 0.00001450 -3800.0079552201 -1.44E-03
10 OT DIIS 0.15E+00 1.4 0.00000898 -3800.0083020857 -3.47E-04
11 OT DIIS 0.15E+00 1.4 0.00000496 -3800.0084547278 -1.53E-04
12 OT DIIS 0.15E+00 1.4 0.00000339 -3800.0084935119 -3.88E-05
13 OT DIIS 0.15E+00 1.4 0.00000185 -3800.0085171508 -2.36E-05
14 OT DIIS 0.15E+00 1.4 0.00000129 -3800.0085227510 -5.60E-06
15 OT DIIS 0.15E+00 1.4 0.00000097 -3800.0085253927 -2.64E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999997221 0.0000002779
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000002773
Total charge density g-space grids: 0.0000002773
Overlap energy of the core charge distribution: 0.00001414518992
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.76239907319632
Hartree energy: 4107.79716881890636
Exchange-correlation energy: -928.09402304798436
Total energy: -3800.00852539267089
outer SCF iter = 1 RMS gradient = 0.97E-06 energy = -3800.0085253927
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.008525392670890
MD| ***************************************************************************
MD| Step number 21676
MD| Time [fs] 10838.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.917889 21.420423
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000852539E+04 -0.379999498703E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00246289 -3794.4562593414 -3.79E+03
2 OT DIIS 0.15E+00 1.3 0.00142144 -3797.6860089735 -3.23E+00
3 OT DIIS 0.15E+00 1.4 0.00056482 -3799.4405249738 -1.75E+00
4 OT DIIS 0.15E+00 1.4 0.00031677 -3799.8073437105 -3.67E-01
5 OT DIIS 0.15E+00 1.4 0.00018387 -3799.9597310255 -1.52E-01
6 OT DIIS 0.15E+00 1.4 0.00009537 -3800.0228297546 -6.31E-02
7 OT DIIS 0.15E+00 1.4 0.00005252 -3800.0389295208 -1.61E-02
8 OT DIIS 0.15E+00 1.4 0.00002763 -3800.0439612299 -5.03E-03
9 OT DIIS 0.15E+00 1.4 0.00001430 -3800.0453858828 -1.42E-03
10 OT DIIS 0.15E+00 1.4 0.00000892 -3800.0457141145 -3.28E-04
11 OT DIIS 0.15E+00 1.4 0.00000480 -3800.0458641131 -1.50E-04
12 OT DIIS 0.15E+00 1.4 0.00000318 -3800.0459003392 -3.62E-05
13 OT DIIS 0.15E+00 1.4 0.00000177 -3800.0459194039 -1.91E-05
14 OT DIIS 0.15E+00 1.4 0.00000121 -3800.0459239567 -4.55E-06
15 OT DIIS 0.15E+00 1.4 0.00000089 -3800.0459259800 -2.02E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998452 0.0000001548
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001542
Total charge density g-space grids: 0.0000001542
Overlap energy of the core charge distribution: 0.00001291032338
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.50750963523069
Hartree energy: 4105.80444623393942
Exchange-correlation energy: -928.88381037749355
Total energy: -3800.04592597997907
outer SCF iter = 1 RMS gradient = 0.89E-06 energy = -3800.0459259800
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.045925979979074
MD| ***************************************************************************
MD| Step number 21684
MD| Time [fs] 10842.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.366842 21.422695
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004592598E+04 -0.379999504647E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00242317 -3794.6168575932 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140457 -3797.7513179181 -3.13E+00
3 OT DIIS 0.15E+00 1.4 0.00055158 -3799.4711617225 -1.72E+00
4 OT DIIS 0.15E+00 1.4 0.00030901 -3799.8221055332 -3.51E-01
5 OT DIIS 0.15E+00 1.4 0.00018127 -3799.9659127702 -1.44E-01
6 OT DIIS 0.15E+00 1.4 0.00009616 -3800.0263955992 -6.05E-02
7 OT DIIS 0.15E+00 1.4 0.00005305 -3800.0428597086 -1.65E-02
8 OT DIIS 0.15E+00 1.4 0.00002796 -3800.0480350372 -5.18E-03
9 OT DIIS 0.15E+00 1.4 0.00001446 -3800.0495085997 -1.47E-03
10 OT DIIS 0.15E+00 1.4 0.00000920 -3800.0498387684 -3.30E-04
11 OT DIIS 0.15E+00 1.4 0.00000514 -3800.0499960722 -1.57E-04
12 OT DIIS 0.15E+00 1.4 0.00000269 -3800.0500495583 -5.35E-05
13 OT DIIS 0.15E+00 1.4 0.00000170 -3800.0500620570 -1.25E-05
14 OT DIIS 0.15E+00 1.4 0.00000120 -3800.0500662593 -4.20E-06
15 OT DIIS 0.15E+00 1.4 0.00000084 -3800.0500685072 -2.25E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999256 0.0000000744
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000738
Total charge density g-space grids: 0.0000000738
Overlap energy of the core charge distribution: 0.00001389616645
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2851.71546984054112
Hartree energy: 4108.51966658048150
Exchange-correlation energy: -927.81113444237997
Total energy: -3800.05006850716973
outer SCF iter = 1 RMS gradient = 0.84E-06 energy = -3800.0500685072
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.050068507169726
MD| ***************************************************************************
MD| Step number 21692
MD| Time [fs] 10846.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.463120 21.425053
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005006851E+04 -0.379999511008E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00236344 -3794.8482627114 -3.79E+03
2 OT DIIS 0.15E+00 1.3 0.00137311 -3797.8298134052 -2.98E+00
3 OT DIIS 0.15E+00 1.4 0.00054372 -3799.4816939583 -1.65E+00
4 OT DIIS 0.15E+00 1.4 0.00030699 -3799.8231440632 -3.41E-01
5 OT DIIS 0.15E+00 1.4 0.00017503 -3799.9707346831 -1.48E-01
6 OT DIIS 0.15E+00 1.4 0.00009065 -3800.0286869712 -5.80E-02
7 OT DIIS 0.15E+00 1.4 0.00005023 -3800.0432989590 -1.46E-02
8 OT DIIS 0.15E+00 1.4 0.00002648 -3800.0479258047 -4.63E-03
9 OT DIIS 0.15E+00 1.4 0.00001399 -3800.0492339503 -1.31E-03
10 OT DIIS 0.15E+00 1.4 0.00000773 -3800.0495992370 -3.65E-04
11 OT DIIS 0.15E+00 1.4 0.00000502 -3800.0496962107 -9.70E-05
12 OT DIIS 0.15E+00 1.4 0.00000280 -3800.0497461942 -5.00E-05
13 OT DIIS 0.15E+00 1.4 0.00000168 -3800.0497614728 -1.53E-05
14 OT DIIS 0.15E+00 1.4 0.00000112 -3800.0497668026 -5.33E-06
15 OT DIIS 0.15E+00 1.4 0.00000082 -3800.0497690498 -2.25E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000534 -0.0000000534
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000540
Total charge density g-space grids: -0.0000000540
Overlap energy of the core charge distribution: 0.00001726459486
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.99647760857715
Hartree energy: 4106.14877666607208
Exchange-correlation energy: -928.72095620704590
Total energy: -3800.04976904978048
outer SCF iter = 1 RMS gradient = 0.82E-06 energy = -3800.0497690498
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.049769049780480
MD| ***************************************************************************
MD| Step number 21700
MD| Time [fs] 10850.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.866769 21.427850
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004976905E+04 -0.379999517269E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00229313 -3795.1958027052 -3.80E+03
2 OT DIIS 0.15E+00 1.3 0.00132374 -3797.9978272212 -2.80E+00
3 OT DIIS 0.15E+00 1.4 0.00052285 -3799.5183402827 -1.52E+00
4 OT DIIS 0.15E+00 1.4 0.00029080 -3799.8343456217 -3.16E-01
5 OT DIIS 0.15E+00 1.4 0.00016965 -3799.9621524219 -1.28E-01
6 OT DIIS 0.15E+00 1.4 0.00008932 -3800.0150942968 -5.29E-02
7 OT DIIS 0.15E+00 1.4 0.00004933 -3800.0291690090 -1.41E-02
8 OT DIIS 0.15E+00 1.4 0.00002602 -3800.0335960554 -4.43E-03
9 OT DIIS 0.15E+00 1.4 0.00001347 -3800.0348607229 -1.26E-03
10 OT DIIS 0.15E+00 1.4 0.00000850 -3800.0351469832 -2.86E-04
11 OT DIIS 0.15E+00 1.4 0.00000474 -3800.0352800774 -1.33E-04
12 OT DIIS 0.15E+00 1.4 0.00000241 -3800.0353256737 -4.56E-05
13 OT DIIS 0.15E+00 1.4 0.00000144 -3800.0353360103 -1.03E-05
14 OT DIIS 0.15E+00 1.4 0.00000102 -3800.0353389326 -2.92E-06
15 OT DIIS 0.15E+00 1.4 0.00000070 -3800.0353405913 -1.66E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001478 -0.0000001478
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001484
Total charge density g-space grids: -0.0000001484
Overlap energy of the core charge distribution: 0.00001241146763
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.71655012563588
Hartree energy: 4107.09942689196942
Exchange-correlation energy: -928.37724563841084
Total energy: -3800.03534059131698
outer SCF iter = 1 RMS gradient = 0.70E-06 energy = -3800.0353405913
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.035340591316981
MD| ***************************************************************************
MD| Step number 21708
MD| Time [fs] 10854.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.876461 21.430630
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003534059E+04 -0.379999521828E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00230395 -3795.1251241255 -3.80E+03
2 OT DIIS 0.15E+00 1.3 0.00132972 -3797.9507495493 -2.83E+00
3 OT DIIS 0.15E+00 1.4 0.00052906 -3799.4881256328 -1.54E+00
4 OT DIIS 0.15E+00 1.4 0.00029539 -3799.8116807138 -3.24E-01
5 OT DIIS 0.15E+00 1.4 0.00016838 -3799.9468725801 -1.35E-01
6 OT DIIS 0.15E+00 1.4 0.00008730 -3799.9999331816 -5.31E-02
7 OT DIIS 0.15E+00 1.4 0.00004854 -3800.0133879593 -1.35E-02
8 OT DIIS 0.15E+00 1.4 0.00002555 -3800.0177102433 -4.32E-03
9 OT DIIS 0.15E+00 1.4 0.00001330 -3800.0189328006 -1.22E-03
10 OT DIIS 0.15E+00 1.4 0.00000714 -3800.0192646800 -3.32E-04
11 OT DIIS 0.15E+00 1.4 0.00000456 -3800.0193467642 -8.21E-05
12 OT DIIS 0.15E+00 1.4 0.00000259 -3800.0193862252 -3.95E-05
13 OT DIIS 0.15E+00 1.4 0.00000144 -3800.0193989099 -1.27E-05
14 OT DIIS 0.15E+00 1.4 0.00000090 -3800.0194025165 -3.61E-06
*** SCF run converged in 14 steps ***
Electronic density on regular grids: -1780.0000000615 -0.0000000615
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000621
Total charge density g-space grids: -0.0000000621
Overlap energy of the core charge distribution: 0.00000973227699
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.42943171197066
Hartree energy: 4108.03891095441213
Exchange-correlation energy: -928.01367053313322
Total energy: -3800.01940251645101
outer SCF iter = 1 RMS gradient = 0.90E-06 energy = -3800.0194025165
outer SCF loop converged in 1 iterations or 14 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.019402516451009
MD| ***************************************************************************
MD| Step number 21716
MD| Time [fs] 10858.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 22.162443 21.431453
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001940252E+04 -0.379999524549E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243609 -3794.5899752842 -3.79E+03
2 OT DIIS 0.15E+00 1.3 0.00140406 -3797.7489802747 -3.16E+00
3 OT DIIS 0.15E+00 1.4 0.00055820 -3799.4578995114 -1.71E+00
4 OT DIIS 0.15E+00 1.4 0.00031192 -3799.8176831277 -3.60E-01
5 OT DIIS 0.15E+00 1.4 0.00018171 -3799.9650228930 -1.47E-01
6 OT DIIS 0.15E+00 1.4 0.00009523 -3800.0261945373 -6.12E-02
7 OT DIIS 0.15E+00 1.4 0.00005235 -3800.0422794733 -1.61E-02
8 OT DIIS 0.15E+00 1.4 0.00002724 -3800.0473028400 -5.02E-03
9 OT DIIS 0.15E+00 1.4 0.00001392 -3800.0486880867 -1.39E-03
10 OT DIIS 0.15E+00 1.4 0.00000881 -3800.0489889103 -3.01E-04
11 OT DIIS 0.15E+00 1.5 0.00000478 -3800.0491322971 -1.43E-04
12 OT DIIS 0.15E+00 1.4 0.00000269 -3800.0491744553 -4.22E-05
13 OT DIIS 0.15E+00 1.4 0.00000167 -3800.0491860337 -1.16E-05
14 OT DIIS 0.15E+00 1.4 0.00000111 -3800.0491899468 -3.91E-06
15 OT DIIS 0.15E+00 1.4 0.00000079 -3800.0491915107 -1.56E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999642 0.0000000358
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000352
Total charge density g-space grids: 0.0000000352
Overlap energy of the core charge distribution: 0.00001409193932
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.01171841353380
Hartree energy: 4106.15386475020750
Exchange-correlation energy: -928.74070438439276
Total energy: -3800.04919151068907
outer SCF iter = 1 RMS gradient = 0.79E-06 energy = -3800.0491915107
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.049191510689070
MD| ***************************************************************************
MD| Step number 21724
MD| Time [fs] 10862.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 32.266304 21.443532
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004919151E+04 -0.379999530563E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00250135 -3794.2479017267 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00145048 -3797.5876178948 -3.34E+00
3 OT DIIS 0.15E+00 1.4 0.00057268 -3799.4243406947 -1.84E+00
4 OT DIIS 0.15E+00 1.4 0.00032201 -3799.8038443992 -3.80E-01
5 OT DIIS 0.15E+00 1.4 0.00018788 -3799.9617215487 -1.58E-01
6 OT DIIS 0.15E+00 1.4 0.00009830 -3800.0276268645 -6.59E-02
7 OT DIIS 0.15E+00 1.4 0.00005419 -3800.0448101716 -1.72E-02
8 OT DIIS 0.15E+00 1.4 0.00002865 -3800.0501813806 -5.37E-03
9 OT DIIS 0.15E+00 1.4 0.00001480 -3800.0517230969 -1.54E-03
10 OT DIIS 0.15E+00 1.4 0.00000936 -3800.0520687923 -3.46E-04
11 OT DIIS 0.15E+00 1.4 0.00000515 -3800.0522320227 -1.63E-04
12 OT DIIS 0.15E+00 1.4 0.00000289 -3800.0522824419 -5.04E-05
13 OT DIIS 0.15E+00 1.4 0.00000187 -3800.0522959060 -1.35E-05
14 OT DIIS 0.15E+00 1.4 0.00000128 -3800.0523009939 -5.09E-06
15 OT DIIS 0.15E+00 1.4 0.00000090 -3800.0523033312 -2.34E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999518 0.0000000482
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000476
Total charge density g-space grids: 0.0000000476
Overlap energy of the core charge distribution: 0.00001434650489
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2851.97180501858338
Hartree energy: 4108.32581117040718
Exchange-correlation energy: -927.87584948473386
Total energy: -3800.05230333121699
outer SCF iter = 1 RMS gradient = 0.90E-06 energy = -3800.0523033312
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.052303331216990
MD| ***************************************************************************
MD| Step number 21732
MD| Time [fs] 10866.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.791977 21.446127
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005230333E+04 -0.379999536861E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00239533 -3794.6716866565 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139081 -3797.7338987542 -3.06E+00
3 OT DIIS 0.15E+00 1.4 0.00054978 -3799.4269748545 -1.69E+00
4 OT DIIS 0.15E+00 1.4 0.00031041 -3799.7757739334 -3.49E-01
5 OT DIIS 0.15E+00 1.4 0.00017626 -3799.9266979977 -1.51E-01
6 OT DIIS 0.15E+00 1.4 0.00009150 -3799.9850653007 -5.84E-02
7 OT DIIS 0.15E+00 1.4 0.00005084 -3799.9998684295 -1.48E-02
8 OT DIIS 0.15E+00 1.4 0.00002668 -3800.0046041591 -4.74E-03
9 OT DIIS 0.15E+00 1.4 0.00001395 -3800.0059311477 -1.33E-03
10 OT DIIS 0.15E+00 1.4 0.00000755 -3800.0062940529 -3.63E-04
11 OT DIIS 0.15E+00 1.4 0.00000471 -3800.0063880485 -9.40E-05
12 OT DIIS 0.15E+00 1.4 0.00000271 -3800.0064290534 -4.10E-05
13 OT DIIS 0.15E+00 1.4 0.00000148 -3800.0064427557 -1.37E-05
14 OT DIIS 0.15E+00 1.4 0.00000093 -3800.0064464165 -3.66E-06
*** SCF run converged in 14 steps ***
Electronic density on regular grids: -1780.0000000935 -0.0000000935
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000942
Total charge density g-space grids: -0.0000000942
Overlap energy of the core charge distribution: 0.00000982383884
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.71954500776974
Hartree energy: 4106.36825795488221
Exchange-correlation energy: -928.62017482101544
Total energy: -3800.00644641650206
outer SCF iter = 1 RMS gradient = 0.93E-06 energy = -3800.0064464165
outer SCF loop converged in 1 iterations or 14 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.006446416502058
MD| ***************************************************************************
MD| Step number 21740
MD| Time [fs] 10870.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 21.947309 21.446676
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000644642E+04 -0.379999538074E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00230903 -3795.0569811965 -3.80E+03
2 OT DIIS 0.15E+00 1.3 0.00133452 -3797.8997566816 -2.84E+00
3 OT DIIS 0.15E+00 1.4 0.00052424 -3799.4468502935 -1.55E+00
4 OT DIIS 0.15E+00 1.4 0.00029151 -3799.7638326398 -3.17E-01
5 OT DIIS 0.15E+00 1.4 0.00016927 -3799.8921577343 -1.28E-01
6 OT DIIS 0.15E+00 1.4 0.00008926 -3799.9445348804 -5.24E-02
7 OT DIIS 0.15E+00 1.4 0.00004931 -3799.9585489050 -1.40E-02
8 OT DIIS 0.15E+00 1.4 0.00002623 -3799.9629672483 -4.42E-03
9 OT DIIS 0.15E+00 1.4 0.00001368 -3799.9642608648 -1.29E-03
10 OT DIIS 0.15E+00 1.4 0.00000875 -3799.9645581965 -2.97E-04
11 OT DIIS 0.15E+00 1.4 0.00000502 -3799.9647013691 -1.43E-04
12 OT DIIS 0.15E+00 1.4 0.00000271 -3799.9647539742 -5.26E-05
13 OT DIIS 0.15E+00 1.4 0.00000176 -3799.9647678301 -1.39E-05
14 OT DIIS 0.15E+00 1.4 0.00000132 -3799.9647726710 -4.84E-06
15 OT DIIS 0.15E+00 1.4 0.00000097 -3799.9647759817 -3.31E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000002385 -0.0000002385
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000002391
Total charge density g-space grids: -0.0000002391
Overlap energy of the core charge distribution: 0.00000969920440
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.53039454673126
Hartree energy: 4107.27776065940088
Exchange-correlation energy: -928.29885650507060
Total energy: -3799.96477598171214
outer SCF iter = 1 RMS gradient = 0.97E-06 energy = -3799.9647759817
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.964775981712137
MD| ***************************************************************************
MD| Step number 21748
MD| Time [fs] 10874.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.470141 21.448873
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379996477598E+04 -0.379999534751E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00234069 -3794.8925023336 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00135657 -3797.8141690959 -2.92E+00
3 OT DIIS 0.15E+00 1.4 0.00053800 -3799.4214854813 -1.61E+00
4 OT DIIS 0.15E+00 1.4 0.00030222 -3799.7552074885 -3.34E-01
5 OT DIIS 0.15E+00 1.4 0.00017404 -3799.8956329805 -1.40E-01
6 OT DIIS 0.15E+00 1.4 0.00008981 -3799.9526728956 -5.70E-02
7 OT DIIS 0.15E+00 1.4 0.00004935 -3799.9670126834 -1.43E-02
8 OT DIIS 0.15E+00 1.4 0.00002592 -3799.9714645420 -4.45E-03
9 OT DIIS 0.15E+00 1.4 0.00001342 -3799.9727168008 -1.25E-03
10 OT DIIS 0.15E+00 1.4 0.00000714 -3799.9730526314 -3.36E-04
11 OT DIIS 0.15E+00 1.4 0.00000451 -3799.9731339519 -8.13E-05
12 OT DIIS 0.15E+00 1.4 0.00000253 -3799.9731718026 -3.79E-05
13 OT DIIS 0.15E+00 1.4 0.00000137 -3799.9731836963 -1.19E-05
14 OT DIIS 0.15E+00 1.4 0.00000084 -3799.9731868217 -3.13E-06
*** SCF run converged in 14 steps ***
Electronic density on regular grids: -1779.9999999689 0.0000000311
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000304
Total charge density g-space grids: 0.0000000304
Overlap energy of the core charge distribution: 0.00001240187545
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.13618869002039
Hartree energy: 4106.83658490603648
Exchange-correlation energy: -928.47188843764593
Total energy: -3799.97318682169225
outer SCF iter = 1 RMS gradient = 0.84E-06 energy = -3799.9731868217
outer SCF loop converged in 1 iterations or 14 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.973186821692252
MD| ***************************************************************************
MD| Step number 21756
MD| Time [fs] 10878.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 22.352862 21.449846
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997318682E+04 -0.379999532366E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00238926 -3794.7201698257 -3.79E+03
2 OT DIIS 0.15E+00 1.3 0.00138213 -3797.7638682125 -3.04E+00
3 OT DIIS 0.15E+00 1.4 0.00054635 -3799.4260196419 -1.66E+00
4 OT DIIS 0.15E+00 1.4 0.00030556 -3799.7704833524 -3.44E-01
5 OT DIIS 0.15E+00 1.4 0.00017740 -3799.9124249751 -1.42E-01
6 OT DIIS 0.15E+00 1.4 0.00009409 -3799.9703064968 -5.79E-02
7 OT DIIS 0.15E+00 1.4 0.00005221 -3799.9860220317 -1.57E-02
8 OT DIIS 0.15E+00 1.4 0.00002743 -3799.9910322914 -5.01E-03
9 OT DIIS 0.15E+00 1.4 0.00001424 -3799.9924434010 -1.41E-03
10 OT DIIS 0.15E+00 1.4 0.00000898 -3799.9927650984 -3.22E-04
11 OT DIIS 0.15E+00 1.4 0.00000499 -3799.9929153082 -1.50E-04
12 OT DIIS 0.15E+00 1.4 0.00000281 -3799.9929636063 -4.83E-05
13 OT DIIS 0.15E+00 1.4 0.00000191 -3799.9929763036 -1.27E-05
14 OT DIIS 0.15E+00 1.4 0.00000130 -3799.9929822872 -5.98E-06
15 OT DIIS 0.15E+00 1.4 0.00000097 -3799.9929848102 -2.52E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998644 0.0000001356
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001350
Total charge density g-space grids: 0.0000001350
Overlap energy of the core charge distribution: 0.00001335333328
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.88725818837838
Hartree energy: 4106.99560236887373
Exchange-correlation energy: -928.40177433882104
Total energy: -3799.99298481021287
outer SCF iter = 1 RMS gradient = 0.97E-06 energy = -3799.9929848102
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.992984810212874
MD| ***************************************************************************
MD| Step number 21764
MD| Time [fs] 10882.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.219003 21.452801
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999298481E+04 -0.379999532116E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00238787 -3794.7503826612 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138233 -3797.7905875872 -3.04E+00
3 OT DIIS 0.15E+00 1.4 0.00054612 -3799.4558378393 -1.67E+00
4 OT DIIS 0.15E+00 1.4 0.00030834 -3799.7986607743 -3.43E-01
5 OT DIIS 0.15E+00 1.4 0.00017817 -3799.9446320642 -1.46E-01
6 OT DIIS 0.15E+00 1.4 0.00009253 -3800.0041646081 -5.95E-02
7 OT DIIS 0.15E+00 1.4 0.00005112 -3800.0193409949 -1.52E-02
8 OT DIIS 0.15E+00 1.4 0.00002692 -3800.0241181878 -4.78E-03
9 OT DIIS 0.15E+00 1.4 0.00001392 -3800.0254760973 -1.36E-03
10 OT DIIS 0.15E+00 1.4 0.00000866 -3800.0257877721 -3.12E-04
11 OT DIIS 0.15E+00 1.4 0.00000460 -3800.0259292487 -1.41E-04
12 OT DIIS 0.15E+00 1.4 0.00000304 -3800.0259618411 -3.26E-05
13 OT DIIS 0.15E+00 1.4 0.00000160 -3800.0259790646 -1.72E-05
14 OT DIIS 0.15E+00 1.4 0.00000106 -3800.0259826889 -3.62E-06
15 OT DIIS 0.15E+00 1.4 0.00000076 -3800.0259841241 -1.44E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000040 -0.0000000040
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000046
Total charge density g-space grids: -0.0000000046
Overlap energy of the core charge distribution: 0.00001160042672
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.44270382156765
Hartree energy: 4107.28739497050265
Exchange-correlation energy: -928.28201013461648
Total energy: -3800.02598412409816
outer SCF iter = 1 RMS gradient = 0.76E-06 energy = -3800.0259841241
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.025984124098159
MD| ***************************************************************************
MD| Step number 21772
MD| Time [fs] 10886.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.850591 21.455339
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002598412E+04 -0.379999535361E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00238098 -3794.7884895290 -3.79E+03
2 OT DIIS 0.15E+00 1.3 0.00137622 -3797.8094774999 -3.02E+00
3 OT DIIS 0.15E+00 1.4 0.00054237 -3799.4565379004 -1.65E+00
4 OT DIIS 0.15E+00 1.4 0.00030491 -3799.7941149071 -3.38E-01
5 OT DIIS 0.15E+00 1.4 0.00017473 -3799.9372331314 -1.43E-01
6 OT DIIS 0.15E+00 1.4 0.00009121 -3799.9938125174 -5.66E-02
7 OT DIIS 0.15E+00 1.4 0.00005069 -3800.0084412075 -1.46E-02
8 OT DIIS 0.15E+00 1.4 0.00002658 -3800.0131223538 -4.68E-03
9 OT DIIS 0.15E+00 1.4 0.00001372 -3800.0144417431 -1.32E-03
10 OT DIIS 0.15E+00 1.4 0.00000860 -3800.0147408965 -2.99E-04
11 OT DIIS 0.15E+00 1.4 0.00000461 -3800.0148809244 -1.40E-04
12 OT DIIS 0.15E+00 1.4 0.00000303 -3800.0149144873 -3.36E-05
13 OT DIIS 0.15E+00 1.4 0.00000174 -3800.0149309821 -1.65E-05
14 OT DIIS 0.15E+00 1.4 0.00000115 -3800.0149354976 -4.52E-06
15 OT DIIS 0.15E+00 1.4 0.00000084 -3800.0149372150 -1.72E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001546 -0.0000001546
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001553
Total charge density g-space grids: -0.0000001553
Overlap energy of the core charge distribution: 0.00001064773408
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.66498280082942
Hartree energy: 4106.39491171009649
Exchange-correlation energy: -928.60075799172500
Total energy: -3800.01493721504266
outer SCF iter = 1 RMS gradient = 0.84E-06 energy = -3800.0149372150
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.014937215042664
MD| ***************************************************************************
MD| Step number 21780
MD| Time [fs] 10890.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.595377 21.457584
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001493722E+04 -0.379999537416E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00239916 -3794.6841829124 -3.79E+03
2 OT DIIS 0.15E+00 1.3 0.00138976 -3797.7558950775 -3.07E+00
3 OT DIIS 0.15E+00 1.4 0.00054353 -3799.4387507013 -1.68E+00
4 OT DIIS 0.15E+00 1.4 0.00030362 -3799.7785137815 -3.40E-01
5 OT DIIS 0.15E+00 1.4 0.00017819 -3799.9167670559 -1.38E-01
6 OT DIIS 0.15E+00 1.4 0.00009322 -3799.9756474953 -5.89E-02
7 OT DIIS 0.15E+00 1.4 0.00005092 -3799.9911301974 -1.55E-02
8 OT DIIS 0.15E+00 1.4 0.00002681 -3799.9958638350 -4.73E-03
9 OT DIIS 0.15E+00 1.4 0.00001386 -3799.9972104554 -1.35E-03
10 OT DIIS 0.15E+00 1.4 0.00000877 -3799.9975128570 -3.02E-04
11 OT DIIS 0.15E+00 1.4 0.00000476 -3799.9976565378 -1.44E-04
12 OT DIIS 0.15E+00 1.4 0.00000264 -3799.9976989804 -4.24E-05
13 OT DIIS 0.15E+00 1.4 0.00000166 -3799.9977101857 -1.12E-05
14 OT DIIS 0.15E+00 1.4 0.00000111 -3799.9977140272 -3.84E-06
15 OT DIIS 0.15E+00 1.4 0.00000078 -3799.9977156613 -1.63E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000519 -0.0000000519
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000525
Total charge density g-space grids: -0.0000000525
Overlap energy of the core charge distribution: 0.00001556081429
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.21396051370175
Hartree energy: 4107.46305687750646
Exchange-correlation energy: -928.20066423137177
Total energy: -3799.99771566132767
outer SCF iter = 1 RMS gradient = 0.78E-06 energy = -3799.9977156613
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.997715661327675
MD| ***************************************************************************
MD| Step number 21788
MD| Time [fs] 10894.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 27.602852 21.463979
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999771566E+04 -0.379999537660E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00241586 -3794.6302455362 -3.79E+03
2 OT DIIS 0.15E+00 1.3 0.00140085 -3797.7446079039 -3.11E+00
3 OT DIIS 0.15E+00 1.4 0.00055128 -3799.4583919848 -1.71E+00
4 OT DIIS 0.15E+00 1.4 0.00030921 -3799.8087555669 -3.50E-01
5 OT DIIS 0.15E+00 1.4 0.00017866 -3799.9555544781 -1.47E-01
6 OT DIIS 0.15E+00 1.4 0.00009320 -3800.0154089061 -5.99E-02
7 OT DIIS 0.15E+00 1.4 0.00005126 -3800.0308805888 -1.55E-02
8 OT DIIS 0.15E+00 1.4 0.00002695 -3800.0356889884 -4.81E-03
9 OT DIIS 0.15E+00 1.4 0.00001394 -3800.0370490016 -1.36E-03
10 OT DIIS 0.15E+00 1.4 0.00000875 -3800.0373593780 -3.10E-04
11 OT DIIS 0.15E+00 1.4 0.00000467 -3800.0375045447 -1.45E-04
12 OT DIIS 0.15E+00 1.4 0.00000312 -3800.0375382391 -3.37E-05
13 OT DIIS 0.15E+00 1.4 0.00000165 -3800.0375569252 -1.87E-05
14 OT DIIS 0.15E+00 1.4 0.00000111 -3800.0375608630 -3.94E-06
15 OT DIIS 0.15E+00 1.4 0.00000082 -3800.0375625259 -1.66E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999016 0.0000000984
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000978
Total charge density g-space grids: 0.0000000978
Overlap energy of the core charge distribution: 0.00001597222361
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.18506881642315
Hartree energy: 4106.02541148691034
Exchange-correlation energy: -928.77397441943117
Total energy: -3800.03756252585208
outer SCF iter = 1 RMS gradient = 0.82E-06 energy = -3800.0375625259
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.037562525852081
MD| ***************************************************************************
MD| Step number 21796
MD| Time [fs] 10898.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.669029 21.466254
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003756253E+04 -0.379999542013E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00239820 -3794.7008203835 -3.79E+03
2 OT DIIS 0.15E+00 1.3 0.00139210 -3797.7720336494 -3.07E+00
3 OT DIIS 0.15E+00 1.4 0.00054864 -3799.4656647867 -1.69E+00
4 OT DIIS 0.15E+00 1.4 0.00030663 -3799.8146068176 -3.49E-01
5 OT DIIS 0.15E+00 1.4 0.00017683 -3799.9591797999 -1.45E-01
6 OT DIIS 0.15E+00 1.4 0.00009370 -3800.0170107791 -5.78E-02
7 OT DIIS 0.15E+00 1.4 0.00005198 -3800.0326211314 -1.56E-02
8 OT DIIS 0.15E+00 1.4 0.00002735 -3800.0375896607 -4.97E-03
9 OT DIIS 0.15E+00 1.4 0.00001409 -3800.0389914786 -1.40E-03
10 OT DIIS 0.15E+00 1.4 0.00000884 -3800.0393040947 -3.13E-04
11 OT DIIS 0.15E+00 1.4 0.00000483 -3800.0394483413 -1.44E-04
12 OT DIIS 0.15E+00 1.4 0.00000260 -3800.0394929864 -4.46E-05
13 OT DIIS 0.15E+00 1.4 0.00000170 -3800.0395034729 -1.05E-05
14 OT DIIS 0.15E+00 1.4 0.00000113 -3800.0395077648 -4.29E-06
15 OT DIIS 0.15E+00 1.4 0.00000080 -3800.0395095164 -1.75E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999910 0.0000000090
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000084
Total charge density g-space grids: 0.0000000084
Overlap energy of the core charge distribution: 0.00000939988917
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.66469763168288
Hartree energy: 4107.83138254768073
Exchange-correlation energy: -928.06151471371777
Total energy: -3800.03950951644310
outer SCF iter = 1 RMS gradient = 0.80E-06 energy = -3800.0395095164
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.039509516443104
MD| ***************************************************************************
MD| Step number 21804
MD| Time [fs] 10902.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.605837 21.468444
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003950952E+04 -0.379999546526E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00232207 -3795.0254883377 -3.80E+03
2 OT DIIS 0.15E+00 1.3 0.00134828 -3797.9030044062 -2.88E+00
3 OT DIIS 0.15E+00 1.4 0.00053545 -3799.4944368108 -1.59E+00
4 OT DIIS 0.15E+00 1.4 0.00029957 -3799.8265069655 -3.32E-01
5 OT DIIS 0.15E+00 1.4 0.00017030 -3799.9660101323 -1.40E-01
6 OT DIIS 0.15E+00 1.4 0.00008924 -3800.0200158264 -5.40E-02
7 OT DIIS 0.15E+00 1.4 0.00004959 -3800.0341548988 -1.41E-02
8 OT DIIS 0.15E+00 1.4 0.00002613 -3800.0386938642 -4.54E-03
9 OT DIIS 0.15E+00 1.4 0.00001373 -3800.0399834709 -1.29E-03
10 OT DIIS 0.15E+00 1.4 0.00000806 -3800.0403193567 -3.36E-04
11 OT DIIS 0.15E+00 1.4 0.00000485 -3800.0404350033 -1.16E-04
12 OT DIIS 0.15E+00 1.4 0.00000323 -3800.0404756277 -4.06E-05
13 OT DIIS 0.15E+00 1.4 0.00000183 -3800.0404981443 -2.25E-05
14 OT DIIS 0.15E+00 1.4 0.00000132 -3800.0405041569 -6.01E-06
15 OT DIIS 0.15E+00 1.4 0.00000100 -3800.0405073225 -3.17E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1779.9999999809 0.0000000191
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000185
Total charge density g-space grids: 0.0000000185
Overlap energy of the core charge distribution: 0.00001260095332
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.73956471073825
Hartree energy: 4106.33749834218906
Exchange-correlation energy: -928.64349859442132
Total energy: -3800.04050732251926
outer SCF iter = 1 RMS gradient = 0.10E-05 energy = -3800.0405073225
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000074 -3800.0405095238 -2.20E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1779.9999999809 0.0000000191
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000185
Total charge density g-space grids: 0.0000000185
Overlap energy of the core charge distribution: 0.00001260095332
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.74005263913432
Hartree energy: 4106.33713359223384
Exchange-correlation energy: -928.64362397409923
Total energy: -3800.04050952375701
outer SCF iter = 2 RMS gradient = 0.74E-06 energy = -3800.0405095238
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.040509523757009
MD| ***************************************************************************
MD| Step number 21812
MD| Time [fs] 10906.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.844791 21.472887
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004050952E+04 -0.379999551099E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00230416 -3795.1186408405 -3.80E+03
2 OT DIIS 0.15E+00 1.3 0.00133238 -3797.9489842062 -2.83E+00
3 OT DIIS 0.15E+00 1.4 0.00052454 -3799.4930033111 -1.54E+00
4 OT DIIS 0.15E+00 1.4 0.00029256 -3799.8096880596 -3.17E-01
5 OT DIIS 0.15E+00 1.4 0.00016814 -3799.9404106040 -1.31E-01
6 OT DIIS 0.15E+00 1.4 0.00008792 -3799.9924538220 -5.20E-02
7 OT DIIS 0.15E+00 1.4 0.00004876 -3800.0060119975 -1.36E-02
8 OT DIIS 0.15E+00 1.4 0.00002550 -3800.0103486836 -4.34E-03
9 OT DIIS 0.15E+00 1.4 0.00001306 -3800.0115637683 -1.22E-03
10 OT DIIS 0.15E+00 1.4 0.00000828 -3800.0118287943 -2.65E-04
11 OT DIIS 0.15E+00 1.4 0.00000448 -3800.0119561217 -1.27E-04
12 OT DIIS 0.15E+00 1.4 0.00000256 -3800.0119929468 -3.68E-05
13 OT DIIS 0.15E+00 1.4 0.00000165 -3800.0120032642 -1.03E-05
14 OT DIIS 0.15E+00 1.4 0.00000109 -3800.0120072690 -4.00E-06
15 OT DIIS 0.15E+00 1.4 0.00000078 -3800.0120088526 -1.58E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000060 -0.0000000060
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000067
Total charge density g-space grids: -0.0000000067
Overlap energy of the core charge distribution: 0.00001530162116
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.61202460307049
Hartree energy: 4106.43834226009676
Exchange-correlation energy: -928.58830663541903
Total energy: -3800.01200885260914
outer SCF iter = 1 RMS gradient = 0.78E-06 energy = -3800.0120088526
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.012008852609142
MD| ***************************************************************************
MD| Step number 21820
MD| Time [fs] 10910.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.471421 21.474900
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001200885E+04 -0.379999552760E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243131 -3794.5249258863 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140918 -3797.6786339024 -3.15E+00
3 OT DIIS 0.15E+00 1.4 0.00055545 -3799.4119812982 -1.73E+00
4 OT DIIS 0.15E+00 1.4 0.00031180 -3799.7676339971 -3.56E-01
5 OT DIIS 0.15E+00 1.4 0.00018072 -3799.9161779813 -1.49E-01
6 OT DIIS 0.15E+00 1.4 0.00009453 -3799.9771573199 -6.10E-02
7 OT DIIS 0.15E+00 1.4 0.00005210 -3799.9930999396 -1.59E-02
8 OT DIIS 0.15E+00 1.4 0.00002742 -3799.9980909042 -4.99E-03
9 OT DIIS 0.15E+00 1.4 0.00001441 -3799.9995048216 -1.41E-03
10 OT DIIS 0.15E+00 1.4 0.00000919 -3799.9998405794 -3.36E-04
11 OT DIIS 0.15E+00 1.4 0.00000515 -3800.0000044207 -1.64E-04
12 OT DIIS 0.15E+00 1.4 0.00000359 -3800.0000471558 -4.27E-05
13 OT DIIS 0.15E+00 1.4 0.00000209 -3800.0000743532 -2.72E-05
14 OT DIIS 0.15E+00 1.4 0.00000153 -3800.0000817713 -7.42E-06
15 OT DIIS 0.15E+00 1.4 0.00000118 -3800.0000857477 -3.98E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000001726 -0.0000001726
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001732
Total charge density g-space grids: -0.0000001732
Overlap energy of the core charge distribution: 0.00001286277847
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.70877277402178
Hartree energy: 4107.10476814013964
Exchange-correlation energy: -928.33955514261163
Total energy: -3800.00008574765025
outer SCF iter = 1 RMS gradient = 0.12E-05 energy = -3800.0000857477
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000084 -3800.0000889193 -3.17E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000001726 -0.0000001726
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001732
Total charge density g-space grids: -0.0000001732
Overlap energy of the core charge distribution: 0.00001286277847
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.70876249461708
Hartree energy: 4107.10475279654111
Exchange-correlation energy: -928.33953269123526
Total energy: -3800.00008891927700
outer SCF iter = 2 RMS gradient = 0.84E-06 energy = -3800.0000889193
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.000088919277005
MD| ***************************************************************************
MD| Step number 21828
MD| Time [fs] 10914.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.315176 21.478736
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000008892E+04 -0.379999553216E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00252687 -3794.1445575052 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00145955 -3797.5461370603 -3.40E+00
3 OT DIIS 0.15E+00 1.4 0.00057639 -3799.3967487933 -1.85E+00
4 OT DIIS 0.15E+00 1.4 0.00032278 -3799.7778182968 -3.81E-01
5 OT DIIS 0.15E+00 1.4 0.00018881 -3799.9349078922 -1.57E-01
6 OT DIIS 0.15E+00 1.4 0.00009864 -3800.0013393349 -6.64E-02
7 OT DIIS 0.15E+00 1.4 0.00005408 -3800.0187482940 -1.74E-02
8 OT DIIS 0.15E+00 1.4 0.00002834 -3800.0241223103 -5.37E-03
9 OT DIIS 0.15E+00 1.4 0.00001479 -3800.0256289223 -1.51E-03
10 OT DIIS 0.15E+00 1.4 0.00000950 -3800.0259742549 -3.45E-04
11 OT DIIS 0.15E+00 1.4 0.00000524 -3800.0261484518 -1.74E-04
12 OT DIIS 0.15E+00 1.4 0.00000349 -3800.0261943754 -4.59E-05
13 OT DIIS 0.15E+00 1.4 0.00000213 -3800.0262178035 -2.34E-05
14 OT DIIS 0.15E+00 1.4 0.00000153 -3800.0262249983 -7.19E-06
15 OT DIIS 0.15E+00 1.4 0.00000117 -3800.0262285824 -3.58E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000002115 -0.0000002115
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000002121
Total charge density g-space grids: -0.0000002121
Overlap energy of the core charge distribution: 0.00001216298817
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.15111869960765
Hartree energy: 4106.06779845551318
Exchange-correlation energy: -928.77107351856671
Total energy: -3800.02622858243649
outer SCF iter = 1 RMS gradient = 0.12E-05 energy = -3800.0262285824
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.1 0.00000083 -3800.0262315079 -2.93E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000002115 -0.0000002115
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000002121
Total charge density g-space grids: -0.0000002121
Overlap energy of the core charge distribution: 0.00001216298817
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.15158893820171
Hartree energy: 4106.06742665272395
Exchange-correlation energy: -928.77117487979467
Total energy: -3800.02623150785985
outer SCF iter = 2 RMS gradient = 0.83E-06 energy = -3800.0262315079
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.026231507859848
MD| ***************************************************************************
MD| Step number 21836
MD| Time [fs] 10918.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.667499 21.482888
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002623151E+04 -0.379999556259E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00244949 -3794.4945740436 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141550 -3797.6930134476 -3.20E+00
3 OT DIIS 0.15E+00 1.4 0.00056001 -3799.4342186411 -1.74E+00
4 OT DIIS 0.15E+00 1.4 0.00031296 -3799.7966221238 -3.62E-01
5 OT DIIS 0.15E+00 1.4 0.00018411 -3799.9433168836 -1.47E-01
6 OT DIIS 0.15E+00 1.4 0.00009686 -3800.0058444570 -6.25E-02
7 OT DIIS 0.15E+00 1.4 0.00005336 -3800.0224685907 -1.66E-02
8 OT DIIS 0.15E+00 1.4 0.00002809 -3800.0276767780 -5.21E-03
9 OT DIIS 0.15E+00 1.4 0.00001452 -3800.0291516046 -1.47E-03
10 OT DIIS 0.15E+00 1.4 0.00000913 -3800.0294852219 -3.34E-04
11 OT DIIS 0.15E+00 1.4 0.00000506 -3800.0296388816 -1.54E-04
12 OT DIIS 0.15E+00 1.4 0.00000263 -3800.0296895667 -5.07E-05
13 OT DIIS 0.15E+00 1.4 0.00000165 -3800.0297011258 -1.16E-05
14 OT DIIS 0.15E+00 1.4 0.00000113 -3800.0297049998 -3.87E-06
15 OT DIIS 0.15E+00 1.4 0.00000078 -3800.0297068701 -1.87E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999783 0.0000000217
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000211
Total charge density g-space grids: 0.0000000211
Overlap energy of the core charge distribution: 0.00001035497381
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.59857982920948
Hartree energy: 4107.16429727350078
Exchange-correlation energy: -928.31850994579531
Total energy: -3800.02970687008929
outer SCF iter = 1 RMS gradient = 0.78E-06 energy = -3800.0297068701
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.029706870089285
MD| ***************************************************************************
MD| Step number 21844
MD| Time [fs] 10922.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.596595 21.485949
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002970687E+04 -0.379999559616E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00229298 -3795.1715878753 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00132764 -3797.9752628004 -2.80E+00
3 OT DIIS 0.15E+00 1.4 0.00052418 -3799.5122593655 -1.54E+00
4 OT DIIS 0.15E+00 1.4 0.00029413 -3799.8289603740 -3.17E-01
5 OT DIIS 0.15E+00 1.4 0.00016907 -3799.9616268509 -1.33E-01
6 OT DIIS 0.15E+00 1.4 0.00008809 -3800.0148694002 -5.32E-02
7 OT DIIS 0.15E+00 1.4 0.00004880 -3800.0286190542 -1.37E-02
8 OT DIIS 0.15E+00 1.4 0.00002565 -3800.0330083583 -4.39E-03
9 OT DIIS 0.15E+00 1.4 0.00001323 -3800.0342506814 -1.24E-03
10 OT DIIS 0.15E+00 1.4 0.00000818 -3800.0345344753 -2.84E-04
11 OT DIIS 0.15E+00 1.4 0.00000436 -3800.0346595611 -1.25E-04
12 OT DIIS 0.15E+00 1.4 0.00000290 -3800.0346887365 -2.92E-05
13 OT DIIS 0.15E+00 1.4 0.00000145 -3800.0347050491 -1.63E-05
14 OT DIIS 0.15E+00 1.4 0.00000097 -3800.0347080845 -3.04E-06
*** SCF run converged in 14 steps ***
Electronic density on regular grids: -1780.0000000119 -0.0000000119
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000125
Total charge density g-space grids: -0.0000000125
Overlap energy of the core charge distribution: 0.00001637189786
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.93627791202380
Hartree energy: 4106.18317794894574
Exchange-correlation energy: -928.68009593540216
Total energy: -3800.03470808451311
outer SCF iter = 1 RMS gradient = 0.97E-06 energy = -3800.0347080845
outer SCF loop converged in 1 iterations or 14 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.034708084513113
MD| ***************************************************************************
MD| Step number 21852
MD| Time [fs] 10926.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 22.000628 21.486452
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003470808E+04 -0.379999563432E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00228476 -3795.1935225740 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00132742 -3797.9817746464 -2.79E+00
3 OT DIIS 0.15E+00 1.4 0.00052182 -3799.5234360277 -1.54E+00
4 OT DIIS 0.15E+00 1.4 0.00029172 -3799.8379755005 -3.15E-01
5 OT DIIS 0.15E+00 1.4 0.00016812 -3799.9683879726 -1.30E-01
6 OT DIIS 0.15E+00 1.4 0.00008865 -3800.0205921303 -5.22E-02
7 OT DIIS 0.15E+00 1.4 0.00004931 -3800.0344730282 -1.39E-02
8 OT DIIS 0.15E+00 1.4 0.00002606 -3800.0389114310 -4.44E-03
9 OT DIIS 0.15E+00 1.4 0.00001353 -3800.0401822701 -1.27E-03
10 OT DIIS 0.15E+00 1.4 0.00000849 -3800.0404738243 -2.92E-04
11 OT DIIS 0.15E+00 1.4 0.00000456 -3800.0406095252 -1.36E-04
12 OT DIIS 0.15E+00 1.4 0.00000272 -3800.0406460787 -3.66E-05
13 OT DIIS 0.15E+00 1.4 0.00000176 -3800.0406576303 -1.16E-05
14 OT DIIS 0.15E+00 1.4 0.00000110 -3800.0406623535 -4.72E-06
15 OT DIIS 0.15E+00 1.4 0.00000079 -3800.0406639237 -1.57E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000108 -0.0000000108
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000114
Total charge density g-space grids: -0.0000000114
Overlap energy of the core charge distribution: 0.00001286590434
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.43058999403956
Hartree energy: 4106.55093082740495
Exchange-correlation energy: -928.54811322905914
Total energy: -3800.04066392368850
outer SCF iter = 1 RMS gradient = 0.79E-06 energy = -3800.0406639237
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.040663923688498
MD| ***************************************************************************
MD| Step number 21860
MD| Time [fs] 10930.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.953066 21.488839
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004066392E+04 -0.379999567791E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00240153 -3794.6417809555 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139883 -3797.7249943192 -3.08E+00
3 OT DIIS 0.15E+00 1.4 0.00055176 -3799.4431807801 -1.72E+00
4 OT DIIS 0.15E+00 1.4 0.00030904 -3799.7958655436 -3.53E-01
5 OT DIIS 0.15E+00 1.4 0.00017942 -3799.9418213674 -1.46E-01
6 OT DIIS 0.15E+00 1.4 0.00009447 -3800.0017606438 -5.99E-02
7 OT DIIS 0.15E+00 1.4 0.00005194 -3800.0177467437 -1.60E-02
8 OT DIIS 0.15E+00 1.4 0.00002707 -3800.0227156310 -4.97E-03
9 OT DIIS 0.15E+00 1.4 0.00001401 -3800.0240853311 -1.37E-03
10 OT DIIS 0.15E+00 1.4 0.00000887 -3800.0243953216 -3.10E-04
11 OT DIIS 0.15E+00 1.4 0.00000470 -3800.0245454677 -1.50E-04
12 OT DIIS 0.15E+00 1.4 0.00000310 -3800.0245801129 -3.46E-05
13 OT DIIS 0.15E+00 1.4 0.00000169 -3800.0245981351 -1.80E-05
14 OT DIIS 0.15E+00 1.4 0.00000113 -3800.0246022641 -4.13E-06
15 OT DIIS 0.15E+00 1.4 0.00000083 -3800.0246039169 -1.65E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999824 0.0000000176
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000170
Total charge density g-space grids: 0.0000000170
Overlap energy of the core charge distribution: 0.00001006758745
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.44852598373700
Hartree energy: 4106.55553538320328
Exchange-correlation energy: -928.55459096943014
Total energy: -3800.02460391688055
outer SCF iter = 1 RMS gradient = 0.83E-06 energy = -3800.0246039169
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.024603916880551
MD| ***************************************************************************
MD| Step number 21868
MD| Time [fs] 10934.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.479415 21.490752
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002460392E+04 -0.379999570570E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00244429 -3794.4832443041 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141627 -3797.6703731889 -3.19E+00
3 OT DIIS 0.15E+00 1.4 0.00055924 -3799.4201482530 -1.75E+00
4 OT DIIS 0.15E+00 1.4 0.00031214 -3799.7810792977 -3.61E-01
5 OT DIIS 0.15E+00 1.4 0.00018181 -3799.9287658194 -1.48E-01
6 OT DIIS 0.15E+00 1.4 0.00009571 -3799.9901338186 -6.14E-02
7 OT DIIS 0.15E+00 1.4 0.00005265 -3800.0065342331 -1.64E-02
8 OT DIIS 0.15E+00 1.4 0.00002747 -3800.0116474955 -5.11E-03
9 OT DIIS 0.15E+00 1.4 0.00001425 -3800.0130572837 -1.41E-03
10 OT DIIS 0.15E+00 1.4 0.00000897 -3800.0133800532 -3.23E-04
11 OT DIIS 0.15E+00 1.4 0.00000479 -3800.0135327559 -1.53E-04
12 OT DIIS 0.15E+00 2.6 0.00000310 -3800.0135699179 -3.72E-05
13 OT DIIS 0.15E+00 1.4 0.00000178 -3800.0135871051 -1.72E-05
14 OT DIIS 0.15E+00 1.4 0.00000120 -3800.0135916634 -4.56E-06
15 OT DIIS 0.15E+00 1.4 0.00000088 -3800.0135935334 -1.87E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000075 -0.0000000075
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000082
Total charge density g-space grids: -0.0000000082
Overlap energy of the core charge distribution: 0.00001474879040
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.53350320950722
Hartree energy: 4106.50984154202706
Exchange-correlation energy: -928.58286865174227
Total energy: -3800.01359353339649
outer SCF iter = 1 RMS gradient = 0.88E-06 energy = -3800.0135935334
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.013593533396488
MD| ***************************************************************************
MD| Step number 21876
MD| Time [fs] 10938.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.152752 21.494243
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001359353E+04 -0.379999572275E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243376 -3794.5251452722 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140790 -3797.6833967981 -3.16E+00
3 OT DIIS 0.15E+00 1.4 0.00055587 -3799.4085602499 -1.73E+00
4 OT DIIS 0.15E+00 1.4 0.00031181 -3799.7643572585 -3.56E-01
5 OT DIIS 0.15E+00 1.4 0.00018293 -3799.9106729240 -1.46E-01
6 OT DIIS 0.15E+00 1.4 0.00009538 -3799.9730766622 -6.24E-02
7 OT DIIS 0.15E+00 1.4 0.00005269 -3799.9892560475 -1.62E-02
8 OT DIIS 0.15E+00 1.4 0.00002769 -3799.9943657980 -5.11E-03
9 OT DIIS 0.15E+00 1.4 0.00001438 -3799.9958056607 -1.44E-03
10 OT DIIS 0.15E+00 1.4 0.00000907 -3799.9961333223 -3.28E-04
11 OT DIIS 0.15E+00 1.4 0.00000489 -3799.9962881266 -1.55E-04
12 OT DIIS 0.15E+00 1.4 0.00000287 -3799.9963307484 -4.26E-05
13 OT DIIS 0.15E+00 1.4 0.00000179 -3799.9963440079 -1.33E-05
14 OT DIIS 0.15E+00 1.4 0.00000119 -3799.9963485021 -4.49E-06
15 OT DIIS 0.15E+00 1.4 0.00000085 -3799.9963503278 -1.83E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999263 0.0000000737
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000731
Total charge density g-space grids: 0.0000000731
Overlap energy of the core charge distribution: 0.00001504509542
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.92094629816074
Hartree energy: 4106.22161639964906
Exchange-correlation energy: -928.66484368869419
Total energy: -3799.99635032776678
outer SCF iter = 1 RMS gradient = 0.85E-06 energy = -3799.9963503278
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.996350327766777
MD| ***************************************************************************
MD| Step number 21884
MD| Time [fs] 10942.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.799996 21.496424
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999635033E+04 -0.379999572334E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00242980 -3794.5459876222 -3.79E+03
2 OT DIIS 0.15E+00 1.5 0.00140825 -3797.6963904577 -3.15E+00
3 OT DIIS 0.15E+00 1.4 0.00055383 -3799.4259943592 -1.73E+00
4 OT DIIS 0.15E+00 1.4 0.00031106 -3799.7789575208 -3.53E-01
5 OT DIIS 0.15E+00 1.4 0.00018005 -3799.9267996337 -1.48E-01
6 OT DIIS 0.15E+00 1.4 0.00009476 -3799.9868619536 -6.01E-02
7 OT DIIS 0.15E+00 1.4 0.00005258 -3800.0028202942 -1.60E-02
8 OT DIIS 0.15E+00 1.4 0.00002761 -3800.0079111729 -5.09E-03
9 OT DIIS 0.15E+00 1.4 0.00001443 -3800.0093431349 -1.43E-03
10 OT DIIS 0.15E+00 1.4 0.00000918 -3800.0096736425 -3.31E-04
11 OT DIIS 0.15E+00 1.4 0.00000500 -3800.0098344664 -1.61E-04
12 OT DIIS 0.15E+00 1.4 0.00000306 -3800.0098789912 -4.45E-05
13 OT DIIS 0.15E+00 1.4 0.00000199 -3800.0098945357 -1.55E-05
14 OT DIIS 0.15E+00 1.4 0.00000136 -3800.0099007335 -6.20E-06
15 OT DIIS 0.15E+00 1.4 0.00000101 -3800.0099033433 -2.61E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000000120 -0.0000000120
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000126
Total charge density g-space grids: -0.0000000126
Overlap energy of the core charge distribution: 0.00001138903272
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.95436150536079
Hartree energy: 4106.18257232204269
Exchange-correlation energy: -928.67276417775929
Total energy: -3800.00990334330118
outer SCF iter = 1 RMS gradient = 0.10E-05 energy = -3800.0099033433
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000070 -3800.0099052655 -1.92E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000000120 -0.0000000120
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000126
Total charge density g-space grids: -0.0000000126
Overlap energy of the core charge distribution: 0.00001138903272
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.95479342423505
Hartree energy: 4106.18223771387147
Exchange-correlation energy: -928.67286341070042
Total energy: -3800.00990526553960
outer SCF iter = 2 RMS gradient = 0.70E-06 energy = -3800.0099052655
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.009905265539601
MD| ***************************************************************************
MD| Step number 21892
MD| Time [fs] 10946.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 46.083173 21.519510
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000990527E+04 -0.379999573666E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00239771 -3794.6918158105 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139070 -3797.7601406663 -3.07E+00
3 OT DIIS 0.15E+00 1.4 0.00054740 -3799.4491789315 -1.69E+00
4 OT DIIS 0.15E+00 1.4 0.00030692 -3799.7945668079 -3.45E-01
5 OT DIIS 0.15E+00 1.4 0.00017614 -3799.9397823896 -1.45E-01
6 OT DIIS 0.15E+00 1.4 0.00009266 -3799.9973300029 -5.75E-02
7 OT DIIS 0.15E+00 1.4 0.00005165 -3800.0125063824 -1.52E-02
8 OT DIIS 0.15E+00 1.4 0.00002736 -3800.0173845171 -4.88E-03
9 OT DIIS 0.15E+00 1.4 0.00001435 -3800.0187837482 -1.40E-03
10 OT DIIS 0.15E+00 1.4 0.00000900 -3800.0191159117 -3.32E-04
11 OT DIIS 0.15E+00 1.4 0.00000480 -3800.0192707151 -1.55E-04
12 OT DIIS 0.15E+00 1.4 0.00000301 -3800.0193095228 -3.88E-05
13 OT DIIS 0.15E+00 1.4 0.00000191 -3800.0193242674 -1.47E-05
14 OT DIIS 0.15E+00 1.4 0.00000124 -3800.0193298588 -5.59E-06
15 OT DIIS 0.15E+00 1.4 0.00000090 -3800.0193319297 -2.07E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999160 0.0000000840
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000834
Total charge density g-space grids: 0.0000000834
Overlap energy of the core charge distribution: 0.00001155263798
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.25902587419478
Hartree energy: 4106.68541421501504
Exchange-correlation energy: -928.48969918957641
Total energy: -3800.01933192970682
outer SCF iter = 1 RMS gradient = 0.90E-06 energy = -3800.0193319297
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.019331929706823
MD| ***************************************************************************
MD| Step number 21900
MD| Time [fs] 10950.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.962762 21.521787
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001933193E+04 -0.379999575865E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00236070 -3794.8348572119 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00136650 -3797.8061430126 -2.97E+00
3 OT DIIS 0.15E+00 1.4 0.00054084 -3799.4333282944 -1.63E+00
4 OT DIIS 0.15E+00 1.4 0.00030268 -3799.7703497173 -3.37E-01
5 OT DIIS 0.15E+00 1.4 0.00017552 -3799.9096348871 -1.39E-01
6 OT DIIS 0.15E+00 1.4 0.00009159 -3799.9669639180 -5.73E-02
7 OT DIIS 0.15E+00 1.4 0.00005054 -3799.9818622695 -1.49E-02
8 OT DIIS 0.15E+00 1.4 0.00002644 -3799.9865521224 -4.69E-03
9 OT DIIS 0.15E+00 1.4 0.00001376 -3799.9878580546 -1.31E-03
10 OT DIIS 0.15E+00 1.4 0.00000865 -3799.9881609961 -3.03E-04
11 OT DIIS 0.15E+00 1.4 0.00000463 -3799.9883036620 -1.43E-04
12 OT DIIS 0.15E+00 1.4 0.00000307 -3799.9883375622 -3.39E-05
13 OT DIIS 0.15E+00 1.4 0.00000172 -3799.9883551968 -1.76E-05
14 OT DIIS 0.15E+00 1.4 0.00000118 -3799.9883595809 -4.38E-06
15 OT DIIS 0.15E+00 1.4 0.00000087 -3799.9883614727 -1.89E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999076 0.0000000924
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000918
Total charge density g-space grids: 0.0000000918
Overlap energy of the core charge distribution: 0.00001315679747
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.12546860342127
Hartree energy: 4106.09160173759392
Exchange-correlation energy: -928.73136058856517
Total energy: -3799.98836147273096
outer SCF iter = 1 RMS gradient = 0.87E-06 energy = -3799.9883614727
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.988361472730958
MD| ***************************************************************************
MD| Step number 21908
MD| Time [fs] 10954.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.902970 21.523990
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998836147E+04 -0.379999575180E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00241548 -3794.6027950750 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139887 -3797.7146233814 -3.11E+00
3 OT DIIS 0.15E+00 1.4 0.00055552 -3799.4206578442 -1.71E+00
4 OT DIIS 0.15E+00 1.4 0.00030981 -3799.7777974415 -3.57E-01
5 OT DIIS 0.15E+00 1.4 0.00018056 -3799.9228989615 -1.45E-01
6 OT DIIS 0.15E+00 1.4 0.00009452 -3799.9833288944 -6.04E-02
7 OT DIIS 0.15E+00 1.4 0.00005198 -3799.9992079238 -1.59E-02
8 OT DIIS 0.15E+00 1.4 0.00002723 -3800.0041704974 -4.96E-03
9 OT DIIS 0.15E+00 1.4 0.00001420 -3800.0055543268 -1.38E-03
10 OT DIIS 0.15E+00 1.4 0.00000906 -3800.0058722386 -3.18E-04
11 OT DIIS 0.15E+00 1.4 0.00000500 -3800.0060275885 -1.55E-04
12 OT DIIS 0.15E+00 1.4 0.00000305 -3800.0060733224 -4.57E-05
13 OT DIIS 0.15E+00 1.4 0.00000199 -3800.0060893349 -1.60E-05
14 OT DIIS 0.15E+00 1.4 0.00000141 -3800.0060955242 -6.19E-06
15 OT DIIS 0.15E+00 1.4 0.00000105 -3800.0060985894 -3.07E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1779.9999999797 0.0000000203
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000196
Total charge density g-space grids: 0.0000000196
Overlap energy of the core charge distribution: 0.00001578191073
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.90298900575181
Hartree energy: 4106.24207853057942
Exchange-correlation energy: -928.67709752562632
Total energy: -3800.00609858936286
outer SCF iter = 1 RMS gradient = 0.11E-05 energy = -3800.0060985894
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000074 -3800.0061007417 -2.15E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1779.9999999797 0.0000000203
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000196
Total charge density g-space grids: 0.0000000196
Overlap energy of the core charge distribution: 0.00001578191073
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.90310749443688
Hartree energy: 4106.24196833859787
Exchange-correlation energy: -928.67710797465008
Total energy: -3800.00610074168299
outer SCF iter = 2 RMS gradient = 0.74E-06 energy = -3800.0061007417
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.006100741682985
MD| ***************************************************************************
MD| Step number 21916
MD| Time [fs] 10958.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.565122 21.527701
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000610074E+04 -0.379999576131E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00248816 -3794.2978518938 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00144442 -3797.6036386496 -3.31E+00
3 OT DIIS 0.15E+00 1.4 0.00056926 -3799.4275717316 -1.82E+00
4 OT DIIS 0.15E+00 1.4 0.00031810 -3799.8026179450 -3.75E-01
5 OT DIIS 0.15E+00 1.4 0.00018604 -3799.9563877008 -1.54E-01
6 OT DIIS 0.15E+00 1.4 0.00009893 -3800.0206939998 -6.43E-02
7 OT DIIS 0.15E+00 1.4 0.00005482 -3800.0383065025 -1.76E-02
8 OT DIIS 0.15E+00 1.4 0.00002875 -3800.0438894961 -5.58E-03
9 OT DIIS 0.15E+00 1.4 0.00001495 -3800.0454456257 -1.56E-03
10 OT DIIS 0.15E+00 1.4 0.00000950 -3800.0457987339 -3.53E-04
11 OT DIIS 0.15E+00 1.4 0.00000511 -3800.0459699505 -1.71E-04
12 OT DIIS 0.15E+00 1.4 0.00000306 -3800.0460162989 -4.63E-05
13 OT DIIS 0.15E+00 1.4 0.00000195 -3800.0460313286 -1.50E-05
14 OT DIIS 0.15E+00 1.4 0.00000128 -3800.0460369947 -5.67E-06
15 OT DIIS 0.15E+00 1.4 0.00000094 -3800.0460391467 -2.15E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000087 -0.0000000087
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000094
Total charge density g-space grids: -0.0000000094
Overlap energy of the core charge distribution: 0.00001002023590
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.97595390784363
Hartree energy: 4106.85507719352427
Exchange-correlation energy: -928.40299588636651
Total energy: -3800.04603914674044
outer SCF iter = 1 RMS gradient = 0.94E-06 energy = -3800.0460391467
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.046039146740441
MD| ***************************************************************************
MD| Step number 21924
MD| Time [fs] 10962.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.045412 21.529996
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004603915E+04 -0.379999580714E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00245509 -3794.4113815559 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00143010 -3797.6331672546 -3.22E+00
3 OT DIIS 0.15E+00 1.4 0.00056561 -3799.4289646045 -1.80E+00
4 OT DIIS 0.15E+00 1.4 0.00031795 -3799.7993994738 -3.70E-01
5 OT DIIS 0.15E+00 1.4 0.00018368 -3799.9554321466 -1.56E-01
6 OT DIIS 0.15E+00 1.4 0.00009672 -3800.0185376300 -6.31E-02
7 OT DIIS 0.15E+00 1.4 0.00005379 -3800.0353017781 -1.68E-02
8 OT DIIS 0.15E+00 1.4 0.00002835 -3800.0406701006 -5.37E-03
9 OT DIIS 0.15E+00 1.4 0.00001484 -3800.0421942141 -1.52E-03
10 OT DIIS 0.15E+00 1.4 0.00000936 -3800.0425531950 -3.59E-04
11 OT DIIS 0.15E+00 1.4 0.00000507 -3800.0427219235 -1.69E-04
12 OT DIIS 0.15E+00 1.4 0.00000343 -3800.0427623551 -4.04E-05
13 OT DIIS 0.15E+00 1.4 0.00000186 -3800.0427858491 -2.35E-05
14 OT DIIS 0.15E+00 1.4 0.00000127 -3800.0427912793 -5.43E-06
15 OT DIIS 0.15E+00 1.4 0.00000096 -3800.0427936560 -2.38E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000625 -0.0000000625
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000631
Total charge density g-space grids: -0.0000000631
Overlap energy of the core charge distribution: 0.00000935966683
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.17636427620846
Hartree energy: 4105.98782142247001
Exchange-correlation energy: -928.73290433236650
Total energy: -3800.04279365599950
outer SCF iter = 1 RMS gradient = 0.96E-06 energy = -3800.0427936560
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.042793655999503
MD| ***************************************************************************
MD| Step number 21932
MD| Time [fs] 10966.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.485440 21.531765
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004279366E+04 -0.379999584966E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00239466 -3794.7211458779 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138643 -3797.7793870653 -3.06E+00
3 OT DIIS 0.15E+00 1.4 0.00054833 -3799.4537669529 -1.67E+00
4 OT DIIS 0.15E+00 1.4 0.00030741 -3799.8000315514 -3.46E-01
5 OT DIIS 0.15E+00 1.4 0.00017856 -3799.9439266416 -1.44E-01
6 OT DIIS 0.15E+00 1.4 0.00009379 -3800.0030434138 -5.91E-02
7 OT DIIS 0.15E+00 1.4 0.00005205 -3800.0186380311 -1.56E-02
8 OT DIIS 0.15E+00 1.4 0.00002740 -3800.0236052549 -4.97E-03
9 OT DIIS 0.15E+00 1.4 0.00001422 -3800.0250115444 -1.41E-03
10 OT DIIS 0.15E+00 1.4 0.00000903 -3800.0253303911 -3.19E-04
11 OT DIIS 0.15E+00 1.4 0.00000494 -3800.0254838001 -1.53E-04
12 OT DIIS 0.15E+00 1.4 0.00000288 -3800.0255291148 -4.53E-05
13 OT DIIS 0.15E+00 1.4 0.00000190 -3800.0255424698 -1.34E-05
14 OT DIIS 0.15E+00 1.4 0.00000130 -3800.0255480723 -5.60E-06
15 OT DIIS 0.15E+00 1.4 0.00000095 -3800.0255505322 -2.46E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000002088 -0.0000002088
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000002094
Total charge density g-space grids: -0.0000002094
Overlap energy of the core charge distribution: 0.00001497840921
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.99453907222687
Hartree energy: 4106.14633025780950
Exchange-correlation energy: -928.69235045870357
Total energy: -3800.02555053223523
outer SCF iter = 1 RMS gradient = 0.95E-06 energy = -3800.0255505322
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.025550532235229
MD| ***************************************************************************
MD| Step number 21940
MD| Time [fs] 10970.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.714609 21.533727
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002555053E+04 -0.379999587635E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00238645 -3794.6878320033 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138516 -3797.7280091612 -3.04E+00
3 OT DIIS 0.15E+00 1.4 0.00054811 -3799.4054333260 -1.68E+00
4 OT DIIS 0.15E+00 1.4 0.00030691 -3799.7526646241 -3.47E-01
5 OT DIIS 0.15E+00 1.4 0.00017923 -3799.8952420218 -1.43E-01
6 OT DIIS 0.15E+00 1.4 0.00009410 -3799.9550479989 -5.98E-02
7 OT DIIS 0.15E+00 1.4 0.00005199 -3799.9708880873 -1.58E-02
8 OT DIIS 0.15E+00 1.4 0.00002718 -3799.9758992131 -5.01E-03
9 OT DIIS 0.15E+00 1.4 0.00001415 -3799.9772897194 -1.39E-03
10 OT DIIS 0.15E+00 1.4 0.00000899 -3799.9776070836 -3.17E-04
11 OT DIIS 0.15E+00 1.4 0.00000480 -3799.9777618518 -1.55E-04
12 OT DIIS 0.15E+00 1.4 0.00000311 -3799.9777994212 -3.76E-05
13 OT DIIS 0.15E+00 1.4 0.00000178 -3799.9778168461 -1.74E-05
14 OT DIIS 0.15E+00 1.4 0.00000120 -3799.9778214155 -4.57E-06
15 OT DIIS 0.15E+00 1.4 0.00000088 -3799.9778232668 -1.85E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000321 -0.0000000321
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000327
Total charge density g-space grids: -0.0000000327
Overlap energy of the core charge distribution: 0.00001303316488
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.93582966950635
Hartree energy: 4106.94956536393966
Exchange-correlation energy: -928.38914695142228
Total energy: -3799.97782326678998
outer SCF iter = 1 RMS gradient = 0.88E-06 energy = -3799.9778232668
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.977823266789983
MD| ***************************************************************************
MD| Step number 21948
MD| Time [fs] 10974.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.768324 21.535720
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997782327E+04 -0.379999586024E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00246196 -3794.3862002190 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142522 -3797.6183557766 -3.23E+00
3 OT DIIS 0.15E+00 1.4 0.00056470 -3799.3882906756 -1.77E+00
4 OT DIIS 0.15E+00 1.4 0.00031630 -3799.7565948958 -3.68E-01
5 OT DIIS 0.15E+00 1.4 0.00018325 -3799.9093878885 -1.53E-01
6 OT DIIS 0.15E+00 1.4 0.00009632 -3799.9716248936 -6.22E-02
7 OT DIIS 0.15E+00 1.4 0.00005361 -3799.9880138117 -1.64E-02
8 OT DIIS 0.15E+00 1.4 0.00002816 -3799.9932735543 -5.26E-03
9 OT DIIS 0.15E+00 1.4 0.00001460 -3799.9947524273 -1.48E-03
10 OT DIIS 0.15E+00 1.4 0.00000915 -3799.9950911178 -3.39E-04
11 OT DIIS 0.15E+00 1.4 0.00000494 -3799.9952481995 -1.57E-04
12 OT DIIS 0.15E+00 1.4 0.00000298 -3799.9952907302 -4.25E-05
13 OT DIIS 0.15E+00 1.4 0.00000189 -3799.9953048659 -1.41E-05
14 OT DIIS 0.15E+00 1.4 0.00000120 -3799.9953102393 -5.37E-06
15 OT DIIS 0.15E+00 1.4 0.00000086 -3799.9953120831 -1.84E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999596 0.0000000404
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000398
Total charge density g-space grids: 0.0000000398
Overlap energy of the core charge distribution: 0.00001131436944
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.32033546373623
Hartree energy: 4105.96114015880084
Exchange-correlation energy: -928.80271463800818
Total energy: -3799.99531208308053
outer SCF iter = 1 RMS gradient = 0.86E-06 energy = -3799.9953120831
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.995312083080535
MD| ***************************************************************************
MD| Step number 21956
MD| Time [fs] 10978.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.304252 21.539058
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999531208E+04 -0.379999585976E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00252638 -3794.1299268467 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00146049 -3797.5328144669 -3.40E+00
3 OT DIIS 0.15E+00 1.4 0.00057317 -3799.3870223843 -1.85E+00
4 OT DIIS 0.15E+00 1.4 0.00032442 -3799.7634776990 -3.76E-01
5 OT DIIS 0.15E+00 1.4 0.00019104 -3799.9225415710 -1.59E-01
6 OT DIIS 0.15E+00 1.4 0.00009962 -3799.9911155362 -6.86E-02
7 OT DIIS 0.15E+00 1.4 0.00005493 -3800.0088594197 -1.77E-02
8 OT DIIS 0.15E+00 1.4 0.00002890 -3800.0144185565 -5.56E-03
9 OT DIIS 0.15E+00 1.4 0.00001498 -3800.0159912383 -1.57E-03
10 OT DIIS 0.15E+00 1.4 0.00000956 -3800.0163444812 -3.53E-04
11 OT DIIS 0.15E+00 1.4 0.00000519 -3800.0165178879 -1.73E-04
12 OT DIIS 0.15E+00 1.4 0.00000309 -3800.0165665297 -4.86E-05
13 OT DIIS 0.15E+00 1.4 0.00000193 -3800.0165824691 -1.59E-05
14 OT DIIS 0.15E+00 1.4 0.00000132 -3800.0165877656 -5.30E-06
15 OT DIIS 0.15E+00 1.4 0.00000096 -3800.0165901952 -2.43E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998053 0.0000001947
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001941
Total charge density g-space grids: 0.0000001941
Overlap energy of the core charge distribution: 0.00001236961564
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.80135412527898
Hartree energy: 4107.02950477842933
Exchange-correlation energy: -928.37337708651808
Total energy: -3800.01659019517319
outer SCF iter = 1 RMS gradient = 0.96E-06 energy = -3800.0165901952
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.016590195173194
MD| ***************************************************************************
MD| Step number 21964
MD| Time [fs] 10982.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.879413 21.541116
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001659020E+04 -0.379999587799E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00254600 -3794.0165430369 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00147766 -3797.4762571417 -3.46E+00
3 OT DIIS 0.15E+00 1.4 0.00058181 -3799.3841796967 -1.91E+00
4 OT DIIS 0.15E+00 1.4 0.00032804 -3799.7729339382 -3.89E-01
5 OT DIIS 0.15E+00 1.4 0.00018970 -3799.9384322436 -1.65E-01
6 OT DIIS 0.15E+00 1.4 0.00009937 -3800.0058087926 -6.74E-02
7 OT DIIS 0.15E+00 1.4 0.00005533 -3800.0234190156 -1.76E-02
8 OT DIIS 0.15E+00 1.4 0.00002922 -3800.0290549390 -5.64E-03
9 OT DIIS 0.15E+00 1.4 0.00001542 -3800.0306581577 -1.60E-03
10 OT DIIS 0.15E+00 1.4 0.00000949 -3800.0310572997 -3.99E-04
11 OT DIIS 0.15E+00 1.4 0.00000518 -3800.0312293464 -1.72E-04
12 OT DIIS 0.15E+00 1.4 0.00000350 -3800.0312714887 -4.21E-05
13 OT DIIS 0.15E+00 1.4 0.00000182 -3800.0312960144 -2.45E-05
14 OT DIIS 0.15E+00 1.4 0.00000120 -3800.0313012726 -5.26E-06
15 OT DIIS 0.15E+00 1.4 0.00000087 -3800.0313033735 -2.10E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999316 0.0000000684
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000678
Total charge density g-space grids: 0.0000000678
Overlap energy of the core charge distribution: 0.00001650466407
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.32126599867161
Hartree energy: 4106.62211663979360
Exchange-correlation energy: -928.50061813461798
Total energy: -3800.03130337346738
outer SCF iter = 1 RMS gradient = 0.87E-06 energy = -3800.0313033735
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.031303373467381
MD| ***************************************************************************
MD| Step number 21972
MD| Time [fs] 10986.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.110071 21.544233
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003130337E+04 -0.379999590893E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00250364 -3794.2852602310 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00144587 -3797.6252010390 -3.34E+00
3 OT DIIS 0.15E+00 1.4 0.00057163 -3799.4402488438 -1.82E+00
4 OT DIIS 0.15E+00 1.4 0.00031958 -3799.8158260877 -3.76E-01
5 OT DIIS 0.15E+00 1.4 0.00018868 -3799.9679899688 -1.52E-01
6 OT DIIS 0.15E+00 1.4 0.00009918 -3800.0337334166 -6.57E-02
7 OT DIIS 0.15E+00 1.4 0.00005444 -3800.0512865101 -1.76E-02
8 OT DIIS 0.15E+00 1.4 0.00002845 -3800.0567329763 -5.45E-03
9 OT DIIS 0.15E+00 1.4 0.00001483 -3800.0582430435 -1.51E-03
10 OT DIIS 0.15E+00 1.4 0.00000942 -3800.0585909725 -3.48E-04
11 OT DIIS 0.15E+00 1.4 0.00000516 -3800.0587575347 -1.67E-04
12 OT DIIS 0.15E+00 1.4 0.00000286 -3800.0588086877 -5.12E-05
13 OT DIIS 0.15E+00 1.4 0.00000184 -3800.0588220438 -1.34E-05
14 OT DIIS 0.15E+00 1.4 0.00000126 -3800.0588270668 -5.02E-06
15 OT DIIS 0.15E+00 1.4 0.00000091 -3800.0588293561 -2.29E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999841 0.0000000159
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000152
Total charge density g-space grids: 0.0000000152
Overlap energy of the core charge distribution: 0.00001708936890
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.20385033485854
Hartree energy: 4105.99119511157733
Exchange-correlation energy: -928.77980750990764
Total energy: -3800.05882935608088
outer SCF iter = 1 RMS gradient = 0.91E-06 energy = -3800.0588293561
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.058829356080878
MD| ***************************************************************************
MD| Step number 21980
MD| Time [fs] 10990.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.092386 21.546443
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005882936E+04 -0.379999596350E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00241192 -3794.6469148006 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139489 -3797.7474591779 -3.10E+00
3 OT DIIS 0.15E+00 1.4 0.00055489 -3799.4415726292 -1.69E+00
4 OT DIIS 0.15E+00 1.4 0.00031031 -3799.7979150533 -3.56E-01
5 OT DIIS 0.15E+00 1.4 0.00018038 -3799.9445437658 -1.47E-01
6 OT DIIS 0.15E+00 1.4 0.00009513 -3800.0048286908 -6.03E-02
7 OT DIIS 0.15E+00 1.4 0.00005301 -3800.0208931501 -1.61E-02
8 OT DIIS 0.15E+00 1.4 0.00002788 -3800.0260674303 -5.17E-03
9 OT DIIS 0.15E+00 1.4 0.00001456 -3800.0275208671 -1.45E-03
10 OT DIIS 0.15E+00 1.4 0.00000912 -3800.0278612636 -3.40E-04
11 OT DIIS 0.15E+00 1.4 0.00000492 -3800.0280192116 -1.58E-04
12 OT DIIS 0.15E+00 1.4 0.00000309 -3800.0280600694 -4.09E-05
13 OT DIIS 0.15E+00 1.4 0.00000191 -3800.0280760544 -1.60E-05
14 OT DIIS 0.15E+00 1.4 0.00000123 -3800.0280815896 -5.54E-06
15 OT DIIS 0.15E+00 1.4 0.00000089 -3800.0280835799 -1.99E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999543 0.0000000457
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000451
Total charge density g-space grids: 0.0000000451
Overlap energy of the core charge distribution: 0.00001081702106
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.51168239053959
Hartree energy: 4107.23487667246081
Exchange-correlation energy: -928.30056907795483
Total energy: -3800.02808357991216
outer SCF iter = 1 RMS gradient = 0.89E-06 energy = -3800.0280835799
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.028083579912163
MD| ***************************************************************************
MD| Step number 21988
MD| Time [fs] 10994.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.720825 21.550039
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002808358E+04 -0.379999599117E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00237048 -3794.8229213958 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137017 -3797.8173609597 -2.99E+00
3 OT DIIS 0.15E+00 1.4 0.00054456 -3799.4506755559 -1.63E+00
4 OT DIIS 0.15E+00 1.4 0.00030426 -3799.7935721237 -3.43E-01
5 OT DIIS 0.15E+00 1.4 0.00017821 -3799.9334504726 -1.40E-01
6 OT DIIS 0.15E+00 1.4 0.00009380 -3799.9925523725 -5.91E-02
7 OT DIIS 0.15E+00 1.4 0.00005173 -3800.0083095202 -1.58E-02
8 OT DIIS 0.15E+00 1.4 0.00002693 -3800.0132613390 -4.95E-03
9 OT DIIS 0.15E+00 1.4 0.00001390 -3800.0146175774 -1.36E-03
10 OT DIIS 0.15E+00 1.4 0.00000878 -3800.0149216046 -3.04E-04
11 OT DIIS 0.15E+00 1.4 0.00000474 -3800.0150665415 -1.45E-04
12 OT DIIS 0.15E+00 1.4 0.00000289 -3800.0151055072 -3.90E-05
13 OT DIIS 0.15E+00 1.4 0.00000177 -3800.0151195131 -1.40E-05
14 OT DIIS 0.15E+00 1.4 0.00000119 -3800.0151240189 -4.51E-06
15 OT DIIS 0.15E+00 1.4 0.00000086 -3800.0151258619 -1.84E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000191 -0.0000000191
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000198
Total charge density g-space grids: -0.0000000198
Overlap energy of the core charge distribution: 0.00001261233519
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.81966123254961
Hartree energy: 4106.30205610294252
Exchange-correlation energy: -928.66277142774197
Total energy: -3800.01512586189165
outer SCF iter = 1 RMS gradient = 0.86E-06 energy = -3800.0151258619
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.015125861891647
MD| ***************************************************************************
MD| Step number 21996
MD| Time [fs] 10998.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.438197 21.551654
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001512586E+04 -0.379999600753E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243219 -3794.5436350294 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140648 -3797.6976597750 -3.15E+00
3 OT DIIS 0.15E+00 1.4 0.00055445 -3799.4185180470 -1.72E+00
4 OT DIIS 0.15E+00 1.4 0.00031090 -3799.7729428862 -3.54E-01
5 OT DIIS 0.15E+00 1.4 0.00018313 -3799.9185553426 -1.46E-01
6 OT DIIS 0.15E+00 1.4 0.00009647 -3799.9810486011 -6.25E-02
7 OT DIIS 0.15E+00 1.4 0.00005285 -3799.9977865963 -1.67E-02
8 OT DIIS 0.15E+00 1.4 0.00002744 -3800.0029532888 -5.17E-03
9 OT DIIS 0.15E+00 1.4 0.00001411 -3800.0043611488 -1.41E-03
10 OT DIIS 0.15E+00 1.4 0.00000898 -3800.0046712106 -3.10E-04
11 OT DIIS 0.15E+00 1.4 0.00000482 -3800.0048221457 -1.51E-04
12 OT DIIS 0.15E+00 1.4 0.00000277 -3800.0048643966 -4.23E-05
13 OT DIIS 0.15E+00 1.4 0.00000173 -3800.0048768360 -1.24E-05
14 OT DIIS 0.15E+00 1.4 0.00000117 -3800.0048810575 -4.22E-06
15 OT DIIS 0.15E+00 1.4 0.00000085 -3800.0048828561 -1.80E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000078 -0.0000000078
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000084
Total charge density g-space grids: -0.0000000084
Overlap energy of the core charge distribution: 0.00001974047726
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.27807717639371
Hartree energy: 4106.70385554431141
Exchange-correlation energy: -928.51275093527863
Total energy: -3800.00488285607480
outer SCF iter = 1 RMS gradient = 0.85E-06 energy = -3800.0048828561
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.004882856074801
MD| ***************************************************************************
MD| Step number 22004
MD| Time [fs] 11002.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.217723 21.554769
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000488286E+04 -0.379999601507E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00254027 -3794.0022947975 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00147212 -3797.4442397277 -3.44E+00
3 OT DIIS 0.15E+00 1.4 0.00058200 -3799.3353711204 -1.89E+00
4 OT DIIS 0.15E+00 1.4 0.00032744 -3799.7250757026 -3.90E-01
5 OT DIIS 0.15E+00 1.4 0.00019040 -3799.8883110278 -1.63E-01
6 OT DIIS 0.15E+00 1.4 0.00009871 -3799.9563211990 -6.80E-02
7 OT DIIS 0.15E+00 1.4 0.00005428 -3799.9736867929 -1.74E-02
8 OT DIIS 0.15E+00 1.4 0.00002849 -3799.9791010770 -5.41E-03
9 OT DIIS 0.15E+00 1.4 0.00001490 -3799.9806248631 -1.52E-03
10 OT DIIS 0.15E+00 1.4 0.00000924 -3799.9809924908 -3.68E-04
11 OT DIIS 0.15E+00 1.4 0.00000512 -3799.9811529830 -1.60E-04
12 OT DIIS 0.15E+00 1.4 0.00000341 -3799.9811959342 -4.30E-05
13 OT DIIS 0.15E+00 1.4 0.00000183 -3799.9812196140 -2.37E-05
14 OT DIIS 0.15E+00 1.4 0.00000131 -3799.9812248643 -5.25E-06
15 OT DIIS 0.15E+00 1.4 0.00000098 -3799.9812275768 -2.71E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998628 0.0000001372
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001366
Total charge density g-space grids: 0.0000001366
Overlap energy of the core charge distribution: 0.00001219266810
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.78036673435599
Hartree energy: 4106.34001352224550
Exchange-correlation energy: -928.62753564409559
Total energy: -3799.98122757680449
outer SCF iter = 1 RMS gradient = 0.98E-06 energy = -3799.9812275768
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.981227576804486
MD| ***************************************************************************
MD| Step number 22012
MD| Time [fs] 11006.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.301978 21.556243
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998122758E+04 -0.379999600260E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00256429 -3793.9562558239 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00147994 -3797.4592736082 -3.50E+00
3 OT DIIS 0.15E+00 1.4 0.00058194 -3799.3591112783 -1.90E+00
4 OT DIIS 0.15E+00 1.4 0.00032486 -3799.7474962622 -3.88E-01
5 OT DIIS 0.15E+00 1.4 0.00018972 -3799.9057815315 -1.58E-01
6 OT DIIS 0.15E+00 1.4 0.00009960 -3799.9719360202 -6.62E-02
7 OT DIIS 0.15E+00 1.4 0.00005454 -3799.9895232570 -1.76E-02
8 OT DIIS 0.15E+00 1.4 0.00002853 -3799.9949405513 -5.42E-03
9 OT DIIS 0.15E+00 1.4 0.00001481 -3799.9964563971 -1.52E-03
10 OT DIIS 0.15E+00 1.4 0.00000940 -3799.9968012602 -3.45E-04
11 OT DIIS 0.15E+00 1.4 0.00000513 -3799.9969673066 -1.66E-04
12 OT DIIS 0.15E+00 1.4 0.00000299 -3799.9970163611 -4.91E-05
13 OT DIIS 0.15E+00 1.4 0.00000198 -3799.9970308487 -1.45E-05
14 OT DIIS 0.15E+00 1.4 0.00000135 -3799.9970369899 -6.14E-06
15 OT DIIS 0.15E+00 1.4 0.00000101 -3799.9970396286 -2.64E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1779.9999998967 0.0000001033
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001027
Total charge density g-space grids: 0.0000001027
Overlap energy of the core charge distribution: 0.00001060653455
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.25684333364779
Hartree energy: 4106.72192236087358
Exchange-correlation energy: -928.50173154770039
Total energy: -3799.99703962862304
outer SCF iter = 1 RMS gradient = 0.10E-05 energy = -3799.9970396286
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000070 -3799.9970416100 -1.98E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1779.9999998967 0.0000001033
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001027
Total charge density g-space grids: 0.0000001027
Overlap energy of the core charge distribution: 0.00001060653455
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.25705498627303
Hartree energy: 4106.72176499116449
Exchange-correlation energy: -928.50178781203363
Total energy: -3799.99704161003956
outer SCF iter = 2 RMS gradient = 0.70E-06 energy = -3799.9970416100
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.997041610039560
MD| ***************************************************************************
MD| Step number 22020
MD| Time [fs] 11010.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 27.858008 21.561526
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999704161E+04 -0.379999600347E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00253194 -3794.0810620486 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00146052 -3797.4948442310 -3.41E+00
3 OT DIIS 0.15E+00 1.4 0.00057585 -3799.3453981106 -1.85E+00
4 OT DIIS 0.15E+00 1.4 0.00032233 -3799.7262036926 -3.81E-01
5 OT DIIS 0.15E+00 1.4 0.00018778 -3799.8834039120 -1.57E-01
6 OT DIIS 0.15E+00 1.4 0.00009799 -3799.9489577509 -6.56E-02
7 OT DIIS 0.15E+00 1.4 0.00005383 -3799.9660332234 -1.71E-02
8 OT DIIS 0.15E+00 1.4 0.00002821 -3799.9713322617 -5.30E-03
9 OT DIIS 0.15E+00 1.4 0.00001459 -3799.9728205268 -1.49E-03
10 OT DIIS 0.15E+00 1.4 0.00000923 -3799.9731563539 -3.36E-04
11 OT DIIS 0.15E+00 1.4 0.00000498 -3799.9733179421 -1.62E-04
12 OT DIIS 0.15E+00 1.4 0.00000325 -3799.9733584768 -4.05E-05
13 OT DIIS 0.15E+00 1.4 0.00000192 -3799.9733776357 -1.92E-05
14 OT DIIS 0.15E+00 1.4 0.00000133 -3799.9733831135 -5.48E-06
15 OT DIIS 0.15E+00 1.4 0.00000099 -3799.9733855441 -2.43E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001579 -0.0000001579
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001585
Total charge density g-space grids: -0.0000001585
Overlap energy of the core charge distribution: 0.00001337600133
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.09435941489119
Hartree energy: 4106.86947023292487
Exchange-correlation energy: -928.46314418590930
Total energy: -3799.97338554407088
outer SCF iter = 1 RMS gradient = 0.99E-06 energy = -3799.9733855441
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.973385544070879
MD| ***************************************************************************
MD| Step number 22028
MD| Time [fs] 11014.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.901308 21.563474
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997338554E+04 -0.379999598463E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00249088 -3794.2708650168 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00144044 -3797.5787196997 -3.31E+00
3 OT DIIS 0.15E+00 1.4 0.00056902 -3799.3837013167 -1.80E+00
4 OT DIIS 0.15E+00 1.4 0.00031782 -3799.7566695373 -3.73E-01
5 OT DIIS 0.15E+00 1.4 0.00018705 -3799.9078333634 -1.51E-01
6 OT DIIS 0.15E+00 1.4 0.00009782 -3799.9728047205 -6.50E-02
7 OT DIIS 0.15E+00 1.4 0.00005391 -3799.9898204570 -1.70E-02
8 OT DIIS 0.15E+00 1.4 0.00002837 -3799.9951534074 -5.33E-03
9 OT DIIS 0.15E+00 1.4 0.00001477 -3799.9966593980 -1.51E-03
10 OT DIIS 0.15E+00 1.4 0.00000932 -3799.9970072068 -3.48E-04
11 OT DIIS 0.15E+00 1.4 0.00000514 -3799.9971698246 -1.63E-04
12 OT DIIS 0.15E+00 1.4 0.00000299 -3799.9972194625 -4.96E-05
13 OT DIIS 0.15E+00 1.4 0.00000196 -3799.9972343267 -1.49E-05
14 OT DIIS 0.15E+00 1.4 0.00000137 -3799.9972402355 -5.91E-06
15 OT DIIS 0.15E+00 1.4 0.00000100 -3799.9972431497 -2.91E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000002109 -0.0000002109
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000002115
Total charge density g-space grids: -0.0000002115
Overlap energy of the core charge distribution: 0.00001389435945
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.53374189864644
Hartree energy: 4106.52190085722577
Exchange-correlation energy: -928.57881541793472
Total energy: -3799.99724314968080
outer SCF iter = 1 RMS gradient = 0.10E-05 energy = -3799.9972431497
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000071 -3799.9972450505 -1.90E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000002109 -0.0000002109
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000002115
Total charge density g-space grids: -0.0000002115
Overlap energy of the core charge distribution: 0.00001389435945
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.53429806588974
Hartree energy: 4106.52144122115806
Exchange-correlation energy: -928.57891384992206
Total energy: -3799.99724505049289
outer SCF iter = 2 RMS gradient = 0.71E-06 energy = -3799.9972450505
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.997245050492893
MD| ***************************************************************************
MD| Step number 22036
MD| Time [fs] 11018.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.998476 21.567142
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999724505E+04 -0.379999598568E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00244614 -3794.4628838023 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141692 -3797.6546912325 -3.19E+00
3 OT DIIS 0.15E+00 1.4 0.00055984 -3799.4051733332 -1.75E+00
4 OT DIIS 0.15E+00 1.4 0.00031333 -3799.7669333464 -3.62E-01
5 OT DIIS 0.15E+00 1.4 0.00018284 -3799.9158281375 -1.49E-01
6 OT DIIS 0.15E+00 1.4 0.00009660 -3799.9778245709 -6.20E-02
7 OT DIIS 0.15E+00 1.4 0.00005337 -3799.9945373509 -1.67E-02
8 OT DIIS 0.15E+00 1.4 0.00002786 -3799.9998079137 -5.27E-03
9 OT DIIS 0.15E+00 1.4 0.00001442 -3800.0012618145 -1.45E-03
10 OT DIIS 0.15E+00 1.5 0.00000906 -3800.0015911407 -3.29E-04
11 OT DIIS 0.15E+00 1.4 0.00000480 -3800.0017457441 -1.55E-04
12 OT DIIS 0.15E+00 1.4 0.00000298 -3800.0017840530 -3.83E-05
13 OT DIIS 0.15E+00 1.4 0.00000179 -3800.0017988173 -1.48E-05
14 OT DIIS 0.15E+00 1.4 0.00000117 -3800.0018033985 -4.58E-06
15 OT DIIS 0.15E+00 1.4 0.00000084 -3800.0018050704 -1.67E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999952 0.0000000048
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000042
Total charge density g-space grids: 0.0000000042
Overlap energy of the core charge distribution: 0.00001321693423
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.37445619155278
Hartree energy: 4107.35306545779349
Exchange-correlation energy: -928.25525555471017
Total energy: -3800.00180507040841
outer SCF iter = 1 RMS gradient = 0.84E-06 energy = -3800.0018050704
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.001805070408409
MD| ***************************************************************************
MD| Step number 22044
MD| Time [fs] 11022.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.692892 21.568889
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000180507E+04 -0.379999599046E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00244497 -3794.4671577340 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141517 -3797.6547463832 -3.19E+00
3 OT DIIS 0.15E+00 1.4 0.00055909 -3799.3992211813 -1.74E+00
4 OT DIIS 0.15E+00 1.4 0.00031404 -3799.7592703599 -3.60E-01
5 OT DIIS 0.15E+00 1.4 0.00018366 -3799.9088556752 -1.50E-01
6 OT DIIS 0.15E+00 1.4 0.00009638 -3799.9717898038 -6.29E-02
7 OT DIIS 0.15E+00 1.4 0.00005311 -3799.9884207546 -1.66E-02
8 OT DIIS 0.15E+00 1.4 0.00002780 -3799.9936207142 -5.20E-03
9 OT DIIS 0.15E+00 1.4 0.00001450 -3799.9950715177 -1.45E-03
10 OT DIIS 0.15E+00 1.4 0.00000919 -3799.9954066696 -3.35E-04
11 OT DIIS 0.15E+00 1.4 0.00000497 -3799.9955683749 -1.62E-04
12 OT DIIS 0.15E+00 1.4 0.00000322 -3799.9956096404 -4.13E-05
13 OT DIIS 0.15E+00 1.4 0.00000196 -3799.9956281935 -1.86E-05
14 OT DIIS 0.15E+00 1.4 0.00000135 -3799.9956340231 -5.83E-06
15 OT DIIS 0.15E+00 1.4 0.00000102 -3799.9956365779 -2.55E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1779.9999998316 0.0000001684
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001678
Total charge density g-space grids: 0.0000001678
Overlap energy of the core charge distribution: 0.00001054919760
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.12013120187930
Hartree energy: 4106.08716678818837
Exchange-correlation energy: -928.72886073522614
Total energy: -3799.99563657793851
outer SCF iter = 1 RMS gradient = 0.10E-05 energy = -3799.9956365779
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000071 -3799.9956385751 -2.00E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1779.9999998316 0.0000001684
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001678
Total charge density g-space grids: 0.0000001678
Overlap energy of the core charge distribution: 0.00001054919760
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.12096160191686
Hartree energy: 4106.08650904639580
Exchange-correlation energy: -928.72903539060496
Total energy: -3799.99563857507246
outer SCF iter = 2 RMS gradient = 0.71E-06 energy = -3799.9956385751
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.995638575072462
MD| ***************************************************************************
MD| Step number 22052
MD| Time [fs] 11026.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 29.373734 21.575260
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999563858E+04 -0.379999599017E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00248328 -3794.3196015381 -3.79E+03
2 OT DIIS 0.15E+00 1.3 0.00143793 -3797.6088459409 -3.29E+00
3 OT DIIS 0.15E+00 1.4 0.00056682 -3799.4102085309 -1.80E+00
4 OT DIIS 0.15E+00 1.4 0.00031894 -3799.7802540089 -3.70E-01
5 OT DIIS 0.15E+00 1.4 0.00018549 -3799.9357204168 -1.55E-01
6 OT DIIS 0.15E+00 1.4 0.00009745 -3799.9997869622 -6.41E-02
7 OT DIIS 0.15E+00 1.4 0.00005360 -3800.0167373905 -1.70E-02
8 OT DIIS 0.15E+00 1.4 0.00002801 -3800.0220066590 -5.27E-03
9 OT DIIS 0.15E+00 1.4 0.00001453 -3800.0234728131 -1.47E-03
10 OT DIIS 0.15E+00 1.4 0.00000927 -3800.0238035363 -3.31E-04
11 OT DIIS 0.15E+00 1.4 0.00000503 -3800.0239665765 -1.63E-04
12 OT DIIS 0.15E+00 1.4 0.00000303 -3800.0240120053 -4.54E-05
13 OT DIIS 0.15E+00 1.4 0.00000193 -3800.0240271611 -1.52E-05
14 OT DIIS 0.15E+00 1.4 0.00000131 -3800.0240327041 -5.54E-06
15 OT DIIS 0.15E+00 1.4 0.00000097 -3800.0240350078 -2.30E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998532 0.0000001468
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001462
Total charge density g-space grids: 0.0000001462
Overlap energy of the core charge distribution: 0.00001244925065
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.76690911632204
Hartree energy: 4107.04357203652762
Exchange-correlation energy: -928.36044422787825
Total energy: -3800.02403500775563
outer SCF iter = 1 RMS gradient = 0.97E-06 energy = -3800.0240350078
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.024035007755629
MD| ***************************************************************************
MD| Step number 22060
MD| Time [fs] 11030.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.431936 21.576766
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002403501E+04 -0.379999601292E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00250955 -3794.1693327724 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00145544 -3797.5305306045 -3.36E+00
3 OT DIIS 0.15E+00 1.4 0.00057318 -3799.3799276742 -1.85E+00
4 OT DIIS 0.15E+00 1.4 0.00032118 -3799.7584790962 -3.79E-01
5 OT DIIS 0.15E+00 1.4 0.00018829 -3799.9144317417 -1.56E-01
6 OT DIIS 0.15E+00 1.4 0.00009882 -3799.9805739645 -6.61E-02
7 OT DIIS 0.15E+00 1.4 0.00005422 -3799.9980910571 -1.75E-02
8 OT DIIS 0.15E+00 1.4 0.00002839 -3800.0034951305 -5.40E-03
9 OT DIIS 0.15E+00 1.4 0.00001477 -3800.0050046878 -1.51E-03
10 OT DIIS 0.15E+00 1.4 0.00000939 -3800.0053492415 -3.45E-04
11 OT DIIS 0.15E+00 1.4 0.00000505 -3800.0055178838 -1.69E-04
12 OT DIIS 0.15E+00 1.4 0.00000323 -3800.0055601257 -4.22E-05
13 OT DIIS 0.15E+00 1.4 0.00000190 -3800.0055786887 -1.86E-05
14 OT DIIS 0.15E+00 1.4 0.00000127 -3800.0055839335 -5.24E-06
15 OT DIIS 0.15E+00 1.4 0.00000093 -3800.0055860022 -2.07E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998724 0.0000001276
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001270
Total charge density g-space grids: 0.0000001270
Overlap energy of the core charge distribution: 0.00001734462208
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.13918457953514
Hartree energy: 4106.81210337302764
Exchange-correlation energy: -928.48280691744617
Total energy: -3800.00558600223940
outer SCF iter = 1 RMS gradient = 0.93E-06 energy = -3800.0055860022
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.005586002239397
MD| ***************************************************************************
MD| Step number 22068
MD| Time [fs] 11034.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.197490 21.579684
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000558600E+04 -0.379999602063E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00248976 -3794.2660888281 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00144412 -3797.5756512976 -3.31E+00
3 OT DIIS 0.15E+00 1.4 0.00056807 -3799.3960089912 -1.82E+00
4 OT DIIS 0.15E+00 1.4 0.00031760 -3799.7687387757 -3.73E-01
5 OT DIIS 0.15E+00 1.4 0.00018695 -3799.9202249402 -1.51E-01
6 OT DIIS 0.15E+00 1.4 0.00009828 -3799.9851295295 -6.49E-02
7 OT DIIS 0.15E+00 1.4 0.00005399 -3800.0023775286 -1.72E-02
8 OT DIIS 0.15E+00 1.4 0.00002833 -3800.0077363546 -5.36E-03
9 OT DIIS 0.15E+00 1.4 0.00001478 -3800.0092362163 -1.50E-03
10 OT DIIS 0.15E+00 1.4 0.00000933 -3800.0095843267 -3.48E-04
11 OT DIIS 0.15E+00 1.4 0.00000510 -3800.0097471281 -1.63E-04
12 OT DIIS 0.15E+00 1.4 0.00000278 -3800.0097972808 -5.02E-05
13 OT DIIS 0.15E+00 1.4 0.00000179 -3800.0098097352 -1.25E-05
14 OT DIIS 0.15E+00 1.4 0.00000122 -3800.0098143946 -4.66E-06
15 OT DIIS 0.15E+00 1.4 0.00000087 -3800.0098164945 -2.10E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999382 0.0000000618
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000612
Total charge density g-space grids: 0.0000000612
Overlap energy of the core charge distribution: 0.00001126563082
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.75672473494569
Hartree energy: 4106.35662204454002
Exchange-correlation energy: -928.64909015761464
Total energy: -3800.00981649447658
outer SCF iter = 1 RMS gradient = 0.87E-06 energy = -3800.0098164945
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.009816494476581
MD| ***************************************************************************
MD| Step number 22076
MD| Time [fs] 11038.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.738265 21.581412
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000981649E+04 -0.379999603168E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243182 -3794.5161383656 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141052 -3797.6725117962 -3.16E+00
3 OT DIIS 0.15E+00 1.4 0.00055436 -3799.4099604313 -1.74E+00
4 OT DIIS 0.15E+00 1.4 0.00031268 -3799.7634134320 -3.53E-01
5 OT DIIS 0.15E+00 1.4 0.00018061 -3799.9132943445 -1.50E-01
6 OT DIIS 0.15E+00 1.4 0.00009397 -3799.9742202050 -6.09E-02
7 OT DIIS 0.15E+00 1.4 0.00005215 -3799.9898566016 -1.56E-02
8 OT DIIS 0.15E+00 1.4 0.00002748 -3799.9948624676 -5.01E-03
9 OT DIIS 0.15E+00 1.4 0.00001418 -3799.9962949209 -1.43E-03
10 OT DIIS 0.15E+00 1.4 0.00000893 -3799.9966161746 -3.21E-04
11 OT DIIS 0.15E+00 1.4 0.00000477 -3799.9967674843 -1.51E-04
12 OT DIIS 0.15E+00 1.4 0.00000314 -3799.9968031788 -3.57E-05
13 OT DIIS 0.15E+00 1.4 0.00000167 -3799.9968219564 -1.88E-05
14 OT DIIS 0.15E+00 1.4 0.00000113 -3799.9968259361 -3.98E-06
15 OT DIIS 0.15E+00 1.4 0.00000082 -3799.9968276197 -1.68E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000555 -0.0000000555
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000561
Total charge density g-space grids: -0.0000000561
Overlap energy of the core charge distribution: 0.00001287572307
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.63474650170429
Hartree energy: 4107.16126391102443
Exchange-correlation energy: -928.31876652619189
Total energy: -3799.99682761971781
outer SCF iter = 1 RMS gradient = 0.82E-06 energy = -3799.9968276197
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.996827619717806
MD| ***************************************************************************
MD| Step number 22084
MD| Time [fs] 11042.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.709871 21.583901
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999682762E+04 -0.379999603231E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00245200 -3794.4397158217 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141792 -3797.6450028175 -3.21E+00
3 OT DIIS 0.15E+00 1.4 0.00055541 -3799.3930588780 -1.75E+00
4 OT DIIS 0.15E+00 1.4 0.00031213 -3799.7457318589 -3.53E-01
5 OT DIIS 0.15E+00 1.4 0.00018172 -3799.8931292614 -1.47E-01
6 OT DIIS 0.15E+00 1.4 0.00009501 -3799.9544677923 -6.13E-02
7 OT DIIS 0.15E+00 1.4 0.00005261 -3799.9704912751 -1.60E-02
8 OT DIIS 0.15E+00 1.4 0.00002768 -3799.9755676200 -5.08E-03
9 OT DIIS 0.15E+00 1.4 0.00001450 -3799.9770027105 -1.44E-03
10 OT DIIS 0.15E+00 1.4 0.00000912 -3799.9773406857 -3.38E-04
11 OT DIIS 0.15E+00 1.4 0.00000490 -3799.9774997745 -1.59E-04
12 OT DIIS 0.15E+00 1.4 0.00000312 -3799.9775400291 -4.03E-05
13 OT DIIS 0.15E+00 1.4 0.00000192 -3799.9775567261 -1.67E-05
14 OT DIIS 0.15E+00 1.4 0.00000128 -3799.9775623454 -5.62E-06
15 OT DIIS 0.15E+00 1.4 0.00000094 -3799.9775645372 -2.19E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000784 -0.0000000784
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000790
Total charge density g-space grids: -0.0000000790
Overlap energy of the core charge distribution: 0.00001679630626
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.89868496493455
Hartree energy: 4106.26140317387035
Exchange-correlation energy: -928.66358509038264
Total energy: -3799.97756453724969
outer SCF iter = 1 RMS gradient = 0.94E-06 energy = -3799.9775645372
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.977564537249691
MD| ***************************************************************************
MD| Step number 22092
MD| Time [fs] 11046.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.396036 21.585333
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997756454E+04 -0.379999601771E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00254648 -3794.0487991559 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00146986 -3797.5034208533 -3.45E+00
3 OT DIIS 0.15E+00 1.4 0.00057775 -3799.3776747744 -1.87E+00
4 OT DIIS 0.15E+00 1.4 0.00032512 -3799.7592058999 -3.82E-01
5 OT DIIS 0.15E+00 1.4 0.00019061 -3799.9181549359 -1.59E-01
6 OT DIIS 0.15E+00 1.4 0.00009968 -3799.9855735506 -6.74E-02
7 OT DIIS 0.15E+00 1.4 0.00005496 -3800.0032525959 -1.77E-02
8 OT DIIS 0.15E+00 1.4 0.00002867 -3800.0088180461 -5.57E-03
9 OT DIIS 0.15E+00 1.4 0.00001468 -3800.0103650771 -1.55E-03
10 OT DIIS 0.15E+00 1.4 0.00000937 -3800.0106997734 -3.35E-04
11 OT DIIS 0.15E+00 1.4 0.00000504 -3800.0108649085 -1.65E-04
12 OT DIIS 0.15E+00 1.4 0.00000304 -3800.0109094164 -4.45E-05
13 OT DIIS 0.15E+00 1.4 0.00000182 -3800.0109250693 -1.57E-05
14 OT DIIS 0.15E+00 1.4 0.00000123 -3800.0109297447 -4.68E-06
15 OT DIIS 0.15E+00 1.4 0.00000090 -3800.0109317199 -1.98E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001122 -0.0000001122
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001128
Total charge density g-space grids: -0.0000001128
Overlap energy of the core charge distribution: 0.00001254293311
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.57661774240069
Hartree energy: 4106.46839649384674
Exchange-correlation energy: -928.58187411710992
Total energy: -3800.01093171990760
outer SCF iter = 1 RMS gradient = 0.90E-06 energy = -3800.0109317199
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.010931719907603
MD| ***************************************************************************
MD| Step number 22100
MD| Time [fs] 11050.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.845902 21.588680
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001093172E+04 -0.379999602943E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00255608 -3793.9868885241 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00147846 -3797.4704897403 -3.48E+00
3 OT DIIS 0.15E+00 1.4 0.00058148 -3799.3718807261 -1.90E+00
4 OT DIIS 0.15E+00 1.4 0.00032514 -3799.7603909777 -3.89E-01
5 OT DIIS 0.15E+00 1.4 0.00019093 -3799.9192751526 -1.59E-01
6 OT DIIS 0.15E+00 1.4 0.00010041 -3799.9869404954 -6.77E-02
7 OT DIIS 0.15E+00 1.4 0.00005522 -3800.0049954694 -1.81E-02
8 OT DIIS 0.15E+00 1.4 0.00002899 -3800.0106154321 -5.62E-03
9 OT DIIS 0.15E+00 1.4 0.00001504 -3800.0122008087 -1.59E-03
10 OT DIIS 0.15E+00 1.4 0.00000965 -3800.0125561593 -3.55E-04
11 OT DIIS 0.15E+00 5.7 0.00000531 -3800.0127334317 -1.77E-04
12 OT DIIS 0.15E+00 2.8 0.00000321 -3800.0127850335 -5.16E-05
13 OT DIIS 0.15E+00 1.9 0.00000208 -3800.0128024370 -1.74E-05
14 OT DIIS 0.15E+00 1.8 0.00000144 -3800.0128091307 -6.69E-06
15 OT DIIS 0.15E+00 1.4 0.00000109 -3800.0128120737 -2.94E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000002449 -0.0000002449
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000002455
Total charge density g-space grids: -0.0000002455
Overlap energy of the core charge distribution: 0.00001238962157
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.26060916077768
Hartree energy: 4107.44146675058892
Exchange-correlation energy: -928.24081599275155
Total energy: -3800.01281207374268
outer SCF iter = 1 RMS gradient = 0.11E-05 energy = -3800.0128120737
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000076 -3800.0128144278 -2.35E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000002449 -0.0000002449
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000002455
Total charge density g-space grids: -0.0000002455
Overlap energy of the core charge distribution: 0.00001238962157
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.26127921672469
Hartree energy: 4107.44091360233870
Exchange-correlation energy: -928.24093525449950
Total energy: -3800.01281442779373
outer SCF iter = 2 RMS gradient = 0.76E-06 energy = -3800.0128144278
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.012814427793728
MD| ***************************************************************************
MD| Step number 22108
MD| Time [fs] 11054.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 34.583491 21.598824
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001281443E+04 -0.379999604253E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00248958 -3794.3075084549 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00143850 -3797.6104612390 -3.30E+00
3 OT DIIS 0.15E+00 1.4 0.00056630 -3799.4089088197 -1.80E+00
4 OT DIIS 0.15E+00 1.4 0.00031577 -3799.7775139370 -3.69E-01
5 OT DIIS 0.15E+00 1.4 0.00018346 -3799.9279053835 -1.50E-01
6 OT DIIS 0.15E+00 1.4 0.00009675 -3799.9897201101 -6.18E-02
7 OT DIIS 0.15E+00 1.4 0.00005367 -3800.0062799253 -1.66E-02
8 OT DIIS 0.15E+00 1.4 0.00002827 -3800.0115597219 -5.28E-03
9 OT DIIS 0.15E+00 1.4 0.00001483 -3800.0130540763 -1.49E-03
10 OT DIIS 0.15E+00 1.4 0.00000928 -3800.0134101063 -3.56E-04
11 OT DIIS 0.15E+00 1.4 0.00000507 -3800.0135740478 -1.64E-04
12 OT DIIS 0.15E+00 1.4 0.00000327 -3800.0136175460 -4.35E-05
13 OT DIIS 0.15E+00 1.4 0.00000207 -3800.0136361182 -1.86E-05
14 OT DIIS 0.15E+00 1.4 0.00000140 -3800.0136431194 -7.00E-06
15 OT DIIS 0.15E+00 1.4 0.00000105 -3800.0136459248 -2.81E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000001813 -0.0000001813
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001819
Total charge density g-space grids: -0.0000001819
Overlap energy of the core charge distribution: 0.00000997333511
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.93741251144274
Hartree energy: 4106.22452418567627
Exchange-correlation energy: -928.70150821330253
Total energy: -3800.01364592482651
outer SCF iter = 1 RMS gradient = 0.10E-05 energy = -3800.0136459248
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000074 -3800.0136479809 -2.06E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000001813 -0.0000001813
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001819
Total charge density g-space grids: -0.0000001819
Overlap energy of the core charge distribution: 0.00000997333511
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.93825230155426
Hartree energy: 4106.22385677058537
Exchange-correlation energy: -928.70168264440008
Total energy: -3800.01364798090390
outer SCF iter = 2 RMS gradient = 0.74E-06 energy = -3800.0136479809
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.013647980903897
MD| ***************************************************************************
MD| Step number 22116
MD| Time [fs] 11058.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.921118 21.602177
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001364798E+04 -0.379999605619E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00244129 -3794.5078542687 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141536 -3797.6885887664 -3.18E+00
3 OT DIIS 0.15E+00 1.4 0.00055863 -3799.4364696987 -1.75E+00
4 OT DIIS 0.15E+00 1.4 0.00031347 -3799.7967070028 -3.60E-01
5 OT DIIS 0.15E+00 1.4 0.00018258 -3799.9458928735 -1.49E-01
6 OT DIIS 0.15E+00 1.4 0.00009570 -3800.0077630006 -6.19E-02
7 OT DIIS 0.15E+00 1.4 0.00005287 -3800.0240318121 -1.63E-02
8 OT DIIS 0.15E+00 1.4 0.00002780 -3800.0291798598 -5.15E-03
9 OT DIIS 0.15E+00 1.4 0.00001434 -3800.0306390158 -1.46E-03
10 OT DIIS 0.15E+00 1.4 0.00000913 -3800.0309618247 -3.23E-04
11 OT DIIS 0.15E+00 1.4 0.00000495 -3800.0311190973 -1.57E-04
12 OT DIIS 0.15E+00 1.4 0.00000291 -3800.0311636855 -4.46E-05
13 OT DIIS 0.15E+00 1.4 0.00000185 -3800.0311775427 -1.39E-05
14 OT DIIS 0.15E+00 1.4 0.00000127 -3800.0311825711 -5.03E-06
15 OT DIIS 0.15E+00 1.4 0.00000093 -3800.0311847825 -2.21E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000190 -0.0000000190
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000196
Total charge density g-space grids: -0.0000000196
Overlap energy of the core charge distribution: 0.00001234811328
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.25590290941318
Hartree energy: 4107.40365915248367
Exchange-correlation energy: -928.21667481056306
Total energy: -3800.03118478253054
outer SCF iter = 1 RMS gradient = 0.93E-06 energy = -3800.0311847825
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.031184782530545
MD| ***************************************************************************
MD| Step number 22124
MD| Time [fs] 11062.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.456332 21.603607
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003118478E+04 -0.379999608327E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00241623 -3794.5936116717 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140251 -3797.7098182746 -3.12E+00
3 OT DIIS 0.15E+00 1.4 0.00055539 -3799.4296770625 -1.72E+00
4 OT DIIS 0.15E+00 1.4 0.00031193 -3799.7860775971 -3.56E-01
5 OT DIIS 0.15E+00 1.4 0.00018131 -3799.9348085439 -1.49E-01
6 OT DIIS 0.15E+00 1.4 0.00009580 -3799.9961225412 -6.13E-02
7 OT DIIS 0.15E+00 1.4 0.00005307 -3800.0126021160 -1.65E-02
8 OT DIIS 0.15E+00 1.4 0.00002777 -3800.0178368805 -5.23E-03
9 OT DIIS 0.15E+00 1.4 0.00001450 -3800.0192892590 -1.45E-03
10 OT DIIS 0.15E+00 1.4 0.00000914 -3800.0196269274 -3.38E-04
11 OT DIIS 0.15E+00 1.4 0.00000486 -3800.0197871608 -1.60E-04
12 OT DIIS 0.15E+00 1.4 0.00000323 -3800.0198245348 -3.74E-05
13 OT DIIS 0.15E+00 1.4 0.00000183 -3800.0198438879 -1.94E-05
14 OT DIIS 0.15E+00 1.4 0.00000124 -3800.0198488702 -4.98E-06
15 OT DIIS 0.15E+00 1.4 0.00000093 -3800.0198509465 -2.08E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000001 -0.0000000001
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000007
Total charge density g-space grids: -0.0000000007
Overlap energy of the core charge distribution: 0.00001424048131
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.89407295616729
Hartree energy: 4106.96506575775584
Exchange-correlation energy: -928.40491951896297
Total energy: -3800.01985094653719
outer SCF iter = 1 RMS gradient = 0.93E-06 energy = -3800.0198509465
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.019850946537190
MD| ***************************************************************************
MD| Step number 22132
MD| Time [fs] 11066.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.031520 21.606234
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001985095E+04 -0.379999610148E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00240380 -3794.7162760342 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138446 -3797.7910657840 -3.07E+00
3 OT DIIS 0.15E+00 1.4 0.00054925 -3799.4508088365 -1.66E+00
4 OT DIIS 0.15E+00 1.4 0.00030799 -3799.7976642022 -3.47E-01
5 OT DIIS 0.15E+00 1.4 0.00018056 -3799.9408321849 -1.43E-01
6 OT DIIS 0.15E+00 1.4 0.00009472 -3800.0014335705 -6.06E-02
7 OT DIIS 0.15E+00 1.4 0.00005206 -3800.0174588552 -1.60E-02
8 OT DIIS 0.15E+00 1.4 0.00002731 -3800.0224340176 -4.98E-03
9 OT DIIS 0.15E+00 1.4 0.00001418 -3800.0238330886 -1.40E-03
10 OT DIIS 0.15E+00 1.4 0.00000909 -3800.0241489453 -3.16E-04
11 OT DIIS 0.15E+00 1.4 0.00000497 -3800.0243068433 -1.58E-04
12 OT DIIS 0.15E+00 1.4 0.00000313 -3800.0243498960 -4.31E-05
13 OT DIIS 0.15E+00 1.4 0.00000197 -3800.0243671411 -1.72E-05
14 OT DIIS 0.15E+00 1.4 0.00000138 -3800.0243731214 -5.98E-06
15 OT DIIS 0.15E+00 1.4 0.00000104 -3800.0243758495 -2.73E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1779.9999999428 0.0000000572
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000566
Total charge density g-space grids: 0.0000000566
Overlap energy of the core charge distribution: 0.00001067096888
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.17058429142708
Hartree energy: 4106.04408108134703
Exchange-correlation energy: -928.76496751129548
Total energy: -3800.02437584953077
outer SCF iter = 1 RMS gradient = 0.10E-05 energy = -3800.0243758495
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000073 -3800.0243779584 -2.11E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1779.9999999428 0.0000000572
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000566
Total charge density g-space grids: 0.0000000566
Overlap energy of the core charge distribution: 0.00001067096888
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.17083708977862
Hartree energy: 4106.04389244979575
Exchange-correlation energy: -928.76503378700636
Total energy: -3800.02437795844162
outer SCF iter = 2 RMS gradient = 0.73E-06 energy = -3800.0243779584
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.024377958441619
MD| ***************************************************************************
MD| Step number 22140
MD| Time [fs] 11070.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.255413 21.609013
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002437796E+04 -0.379999612302E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00245675 -3794.4631911225 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141742 -3797.6781916880 -3.22E+00
3 OT DIIS 0.15E+00 1.4 0.00055919 -3799.4209759139 -1.74E+00
4 OT DIIS 0.15E+00 1.4 0.00031206 -3799.7807362822 -3.60E-01
5 OT DIIS 0.15E+00 1.4 0.00018374 -3799.9264652751 -1.46E-01
6 OT DIIS 0.15E+00 1.4 0.00009598 -3799.9891845552 -6.27E-02
7 OT DIIS 0.15E+00 1.4 0.00005269 -3800.0055735383 -1.64E-02
8 OT DIIS 0.15E+00 1.4 0.00002787 -3800.0106411331 -5.07E-03
9 OT DIIS 0.15E+00 1.4 0.00001444 -3800.0120982968 -1.46E-03
10 OT DIIS 0.15E+00 1.4 0.00000915 -3800.0124276559 -3.29E-04
11 OT DIIS 0.15E+00 1.4 0.00000502 -3800.0125840173 -1.56E-04
12 OT DIIS 0.15E+00 1.4 0.00000278 -3800.0126322358 -4.82E-05
13 OT DIIS 0.15E+00 1.4 0.00000176 -3800.0126448830 -1.26E-05
14 OT DIIS 0.15E+00 1.4 0.00000120 -3800.0126493154 -4.43E-06
15 OT DIIS 0.15E+00 1.4 0.00000083 -3800.0126513466 -2.03E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998991 0.0000001009
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001002
Total charge density g-space grids: 0.0000001002
Overlap energy of the core charge distribution: 0.00001279046217
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.57813355800272
Hartree energy: 4107.93458512994584
Exchange-correlation energy: -928.05129844302837
Total energy: -3800.01265134659525
outer SCF iter = 1 RMS gradient = 0.83E-06 energy = -3800.0126513466
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.012651346595248
MD| ***************************************************************************
MD| Step number 22148
MD| Time [fs] 11074.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.699139 21.612109
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001265135E+04 -0.379999613553E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00253048 -3794.0938850358 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00146699 -3797.5099917034 -3.42E+00
3 OT DIIS 0.15E+00 1.4 0.00057839 -3799.3884696600 -1.88E+00
4 OT DIIS 0.15E+00 1.4 0.00032411 -3799.7733268761 -3.85E-01
5 OT DIIS 0.15E+00 1.4 0.00018679 -3799.9339648505 -1.61E-01
6 OT DIIS 0.15E+00 1.4 0.00009734 -3799.9988612643 -6.49E-02
7 OT DIIS 0.15E+00 1.4 0.00005390 -3800.0156512740 -1.68E-02
8 OT DIIS 0.15E+00 1.4 0.00002829 -3800.0209775957 -5.33E-03
9 OT DIIS 0.15E+00 1.4 0.00001471 -3800.0224755868 -1.50E-03
10 OT DIIS 0.15E+00 1.4 0.00000893 -3800.0228357925 -3.60E-04
11 OT DIIS 0.15E+00 1.4 0.00000487 -3800.0229835216 -1.48E-04
12 OT DIIS 0.15E+00 1.4 0.00000322 -3800.0230207970 -3.73E-05
13 OT DIIS 0.15E+00 1.4 0.00000162 -3800.0230411166 -2.03E-05
14 OT DIIS 0.15E+00 1.4 0.00000107 -3800.0230450760 -3.96E-06
15 OT DIIS 0.15E+00 1.4 0.00000076 -3800.0230466710 -1.59E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999480 0.0000000520
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000514
Total charge density g-space grids: 0.0000000514
Overlap energy of the core charge distribution: 0.00001538985510
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.26140274095724
Hartree energy: 4105.99735627421433
Exchange-correlation energy: -928.80773669400401
Total energy: -3800.02304667095632
outer SCF iter = 1 RMS gradient = 0.76E-06 energy = -3800.0230466710
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.023046670956319
MD| ***************************************************************************
MD| Step number 22156
MD| Time [fs] 11078.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.562677 21.613577
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002304667E+04 -0.379999615578E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00255059 -3794.0464493508 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00147597 -3797.5161505884 -3.47E+00
3 OT DIIS 0.15E+00 1.4 0.00058137 -3799.4115312247 -1.90E+00
4 OT DIIS 0.15E+00 1.4 0.00032704 -3799.7999082544 -3.88E-01
5 OT DIIS 0.15E+00 1.4 0.00019106 -3799.9614242835 -1.62E-01
6 OT DIIS 0.15E+00 1.4 0.00009966 -3800.0290771868 -6.77E-02
7 OT DIIS 0.15E+00 1.4 0.00005504 -3800.0465907536 -1.75E-02
8 OT DIIS 0.15E+00 1.4 0.00002910 -3800.0520964480 -5.51E-03
9 OT DIIS 0.15E+00 1.4 0.00001520 -3800.0536706677 -1.57E-03
10 OT DIIS 0.15E+00 1.4 0.00000947 -3800.0540426804 -3.72E-04
11 OT DIIS 0.15E+00 1.4 0.00000521 -3800.0542096995 -1.67E-04
12 OT DIIS 0.15E+00 1.4 0.00000287 -3800.0542617728 -5.21E-05
13 OT DIIS 0.15E+00 1.4 0.00000188 -3800.0542747364 -1.30E-05
14 OT DIIS 0.15E+00 1.4 0.00000124 -3800.0542800076 -5.27E-06
15 OT DIIS 0.15E+00 1.4 0.00000088 -3800.0542822414 -2.23E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000687 -0.0000000687
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000693
Total charge density g-space grids: -0.0000000693
Overlap energy of the core charge distribution: 0.00001158671790
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.96291544934820
Hartree energy: 4106.88600469965786
Exchange-correlation energy: -928.42912959516525
Total energy: -3800.05428224141815
outer SCF iter = 1 RMS gradient = 0.88E-06 energy = -3800.0542822414
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.054282241418150
MD| ***************************************************************************
MD| Step number 22164
MD| Time [fs] 11082.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.102819 21.616187
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005428224E+04 -0.379999619926E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00247648 -3794.3609673185 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00143454 -3797.6329010685 -3.27E+00
3 OT DIIS 0.15E+00 1.4 0.00056384 -3799.4267545849 -1.79E+00
4 OT DIIS 0.15E+00 1.4 0.00031805 -3799.7918421471 -3.65E-01
5 OT DIIS 0.15E+00 1.4 0.00018515 -3799.9455053979 -1.54E-01
6 OT DIIS 0.15E+00 1.4 0.00009747 -3800.0091135313 -6.36E-02
7 OT DIIS 0.15E+00 1.4 0.00005410 -3800.0259929900 -1.69E-02
8 OT DIIS 0.15E+00 1.4 0.00002831 -3800.0313953540 -5.40E-03
9 OT DIIS 0.15E+00 1.4 0.00001464 -3800.0329015727 -1.51E-03
10 OT DIIS 0.15E+00 1.4 0.00000921 -3800.0332415587 -3.40E-04
11 OT DIIS 0.15E+00 1.4 0.00000491 -3800.0334021049 -1.61E-04
12 OT DIIS 0.15E+00 1.4 0.00000306 -3800.0334422186 -4.01E-05
13 OT DIIS 0.15E+00 1.4 0.00000182 -3800.0334580291 -1.58E-05
14 OT DIIS 0.15E+00 1.4 0.00000119 -3800.0334627726 -4.74E-06
15 OT DIIS 0.15E+00 1.4 0.00000086 -3800.0334645176 -1.75E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001353 -0.0000001353
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001359
Total charge density g-space grids: -0.0000001359
Overlap energy of the core charge distribution: 0.00001382059783
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.44599351978650
Hartree energy: 4107.28280684250785
Exchange-correlation energy: -928.28819431850036
Total energy: -3800.03346451758625
outer SCF iter = 1 RMS gradient = 0.86E-06 energy = -3800.0334645176
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.033464517586253
MD| ***************************************************************************
MD| Step number 22172
MD| Time [fs] 11086.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.408913 21.617520
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003346452E+04 -0.379999622696E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00240046 -3794.7617531311 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138520 -3797.8304112630 -3.07E+00
3 OT DIIS 0.15E+00 1.4 0.00054568 -3799.4955370373 -1.67E+00
4 OT DIIS 0.15E+00 1.4 0.00030573 -3799.8370204380 -3.41E-01
5 OT DIIS 0.15E+00 1.4 0.00017535 -3799.9804378716 -1.43E-01
6 OT DIIS 0.15E+00 1.4 0.00009132 -3800.0374252770 -5.70E-02
7 OT DIIS 0.15E+00 1.4 0.00005094 -3800.0520510680 -1.46E-02
8 OT DIIS 0.15E+00 1.4 0.00002694 -3800.0567738679 -4.72E-03
9 OT DIIS 0.15E+00 1.4 0.00001412 -3800.0581279316 -1.35E-03
10 OT DIIS 0.15E+00 1.4 0.00000885 -3800.0584500433 -3.22E-04
11 OT DIIS 0.15E+00 1.4 0.00000478 -3800.0586004012 -1.50E-04
12 OT DIIS 0.15E+00 1.4 0.00000315 -3800.0586375397 -3.71E-05
13 OT DIIS 0.15E+00 1.4 0.00000196 -3800.0586549192 -1.74E-05
14 OT DIIS 0.15E+00 1.4 0.00000133 -3800.0586610449 -6.13E-06
15 OT DIIS 0.15E+00 1.4 0.00000100 -3800.0586636368 -2.59E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000000659 -0.0000000659
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000665
Total charge density g-space grids: -0.0000000665
Overlap energy of the core charge distribution: 0.00001356982791
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.93739767772377
Hartree energy: 4105.46585798905471
Exchange-correlation energy: -928.98784849146125
Total energy: -3800.05866363683208
outer SCF iter = 1 RMS gradient = 0.10E-05 energy = -3800.0586636368
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000071 -3800.0586655221 -1.89E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000000659 -0.0000000659
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000665
Total charge density g-space grids: -0.0000000665
Overlap energy of the core charge distribution: 0.00001356982791
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.93782526284440
Hartree energy: 4105.46552101285670
Exchange-correlation energy: -928.98794098569169
Total energy: -3800.05866552214002
outer SCF iter = 2 RMS gradient = 0.71E-06 energy = -3800.0586655221
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.058665522140018
MD| ***************************************************************************
MD| Step number 22180
MD| Time [fs] 11090.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 26.350409 21.621018
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005866552E+04 -0.379999627311E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00240917 -3794.7074565109 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139086 -3797.8003114327 -3.09E+00
3 OT DIIS 0.15E+00 1.4 0.00054769 -3799.4792885729 -1.68E+00
4 OT DIIS 0.15E+00 1.4 0.00030544 -3799.8244574251 -3.45E-01
5 OT DIIS 0.15E+00 1.4 0.00017905 -3799.9644052938 -1.40E-01
6 OT DIIS 0.15E+00 1.4 0.00009387 -3800.0235357581 -5.91E-02
7 OT DIIS 0.15E+00 1.4 0.00005183 -3800.0391184346 -1.56E-02
8 OT DIIS 0.15E+00 1.4 0.00002726 -3800.0440315961 -4.91E-03
9 OT DIIS 0.15E+00 1.4 0.00001407 -3800.0454238880 -1.39E-03
10 OT DIIS 0.15E+00 1.4 0.00000891 -3800.0457351009 -3.11E-04
11 OT DIIS 0.15E+00 1.4 0.00000491 -3800.0458824537 -1.47E-04
12 OT DIIS 0.15E+00 1.4 0.00000263 -3800.0459296013 -4.71E-05
13 OT DIIS 0.15E+00 1.4 0.00000165 -3800.0459409478 -1.13E-05
14 OT DIIS 0.15E+00 1.4 0.00000113 -3800.0459448711 -3.92E-06
15 OT DIIS 0.15E+00 1.4 0.00000078 -3800.0459467304 -1.86E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999809 0.0000000191
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000185
Total charge density g-space grids: 0.0000000185
Overlap energy of the core charge distribution: 0.00001573652137
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.83005740495400
Hartree energy: 4107.71217563776736
Exchange-correlation energy: -928.11411112765450
Total energy: -3800.04594673039082
outer SCF iter = 1 RMS gradient = 0.78E-06 energy = -3800.0459467304
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.045946730390824
MD| ***************************************************************************
MD| Step number 22188
MD| Time [fs] 11094.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.357439 21.622294
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004594673E+04 -0.379999630961E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243740 -3794.5058589411 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141578 -3797.6768244407 -3.17E+00
3 OT DIIS 0.15E+00 1.4 0.00056296 -3799.4320936974 -1.76E+00
4 OT DIIS 0.15E+00 1.4 0.00031448 -3799.7995393270 -3.67E-01
5 OT DIIS 0.15E+00 1.4 0.00018085 -3799.9517920538 -1.52E-01
6 OT DIIS 0.15E+00 1.4 0.00009448 -3800.0128482221 -6.11E-02
7 OT DIIS 0.15E+00 1.4 0.00005210 -3800.0287507137 -1.59E-02
8 OT DIIS 0.15E+00 1.4 0.00002713 -3800.0337445497 -4.99E-03
9 OT DIIS 0.15E+00 1.4 0.00001413 -3800.0351172528 -1.37E-03
10 OT DIIS 0.15E+00 1.4 0.00000818 -3800.0354674701 -3.50E-04
11 OT DIIS 0.15E+00 1.4 0.00000474 -3800.0355844326 -1.17E-04
12 OT DIIS 0.15E+00 1.4 0.00000297 -3800.0356224866 -3.81E-05
13 OT DIIS 0.15E+00 1.4 0.00000150 -3800.0356397163 -1.72E-05
14 OT DIIS 0.15E+00 1.4 0.00000098 -3800.0356431860 -3.47E-06
*** SCF run converged in 14 steps ***
Electronic density on regular grids: -1780.0000001745 -0.0000001745
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001751
Total charge density g-space grids: -0.0000001751
Overlap energy of the core charge distribution: 0.00001401832818
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.09948876079216
Hartree energy: 4106.09932000075787
Exchange-correlation energy: -928.76038158385938
Total energy: -3800.03564318596000
outer SCF iter = 1 RMS gradient = 0.98E-06 energy = -3800.0356431860
outer SCF loop converged in 1 iterations or 14 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.035643185959998
MD| ***************************************************************************
MD| Step number 22196
MD| Time [fs] 11098.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.282941 21.623507
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003564319E+04 -0.379999633834E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00245846 -3794.4429684045 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142293 -3797.6669785742 -3.22E+00
3 OT DIIS 0.15E+00 1.4 0.00056275 -3799.4294403599 -1.76E+00
4 OT DIIS 0.15E+00 1.4 0.00031607 -3799.7951132750 -3.66E-01
5 OT DIIS 0.15E+00 1.4 0.00018649 -3799.9450991927 -1.50E-01
6 OT DIIS 0.15E+00 1.4 0.00009694 -3800.0099355107 -6.48E-02
7 OT DIIS 0.15E+00 1.4 0.00005306 -3800.0266048202 -1.67E-02
8 OT DIIS 0.15E+00 1.4 0.00002782 -3800.0317355361 -5.13E-03
9 OT DIIS 0.15E+00 1.4 0.00001440 -3800.0331737680 -1.44E-03
10 OT DIIS 0.15E+00 1.4 0.00000915 -3800.0334989059 -3.25E-04
11 OT DIIS 0.15E+00 1.4 0.00000508 -3800.0336542509 -1.55E-04
12 OT DIIS 0.15E+00 1.4 0.00000267 -3800.0337057122 -5.15E-05
13 OT DIIS 0.15E+00 1.4 0.00000165 -3800.0337180805 -1.24E-05
14 OT DIIS 0.15E+00 1.4 0.00000117 -3800.0337220503 -3.97E-06
15 OT DIIS 0.15E+00 1.4 0.00000082 -3800.0337242609 -2.21E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000741 -0.0000000741
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000748
Total charge density g-space grids: -0.0000000748
Overlap energy of the core charge distribution: 0.00001062696945
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.64792576219179
Hartree energy: 4106.41127361069812
Exchange-correlation energy: -928.61884987879375
Total energy: -3800.03372426091255
outer SCF iter = 1 RMS gradient = 0.82E-06 energy = -3800.0337242609
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.033724260912550
MD| ***************************************************************************
MD| Step number 22204
MD| Time [fs] 11102.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.820967 21.625102
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003372426E+04 -0.379999636549E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00245829 -3794.4101895245 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142860 -3797.6389670713 -3.23E+00
3 OT DIIS 0.15E+00 1.4 0.00055929 -3799.4247239781 -1.79E+00
4 OT DIIS 0.15E+00 1.4 0.00031585 -3799.7842975756 -3.60E-01
5 OT DIIS 0.15E+00 1.4 0.00018545 -3799.9349789242 -1.51E-01
6 OT DIIS 0.15E+00 1.4 0.00009722 -3799.9991598893 -6.42E-02
7 OT DIIS 0.15E+00 1.4 0.00005353 -3800.0160663079 -1.69E-02
8 OT DIIS 0.15E+00 1.4 0.00002804 -3800.0213560729 -5.29E-03
9 OT DIIS 0.15E+00 1.4 0.00001444 -3800.0228415208 -1.49E-03
10 OT DIIS 0.15E+00 1.4 0.00000917 -3800.0231695367 -3.28E-04
11 OT DIIS 0.15E+00 1.4 0.00000486 -3800.0233289737 -1.59E-04
12 OT DIIS 0.15E+00 1.4 0.00000304 -3800.0233680453 -3.91E-05
13 OT DIIS 0.15E+00 1.4 0.00000175 -3800.0233840491 -1.60E-05
14 OT DIIS 0.15E+00 1.4 0.00000118 -3800.0233882186 -4.17E-06
15 OT DIIS 0.15E+00 1.4 0.00000085 -3800.0233899405 -1.72E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999899 0.0000000101
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000095
Total charge density g-space grids: 0.0000000095
Overlap energy of the core charge distribution: 0.00001332072219
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.42463674709370
Hartree energy: 4107.29039745437331
Exchange-correlation energy: -928.26435308066868
Total energy: -3800.02338994045886
outer SCF iter = 1 RMS gradient = 0.85E-06 energy = -3800.0233899405
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.023389940458856
MD| ***************************************************************************
MD| Step number 22212
MD| Time [fs] 11106.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 26.044092 21.628293
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002338994E+04 -0.379999638500E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00244720 -3794.4662038318 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142331 -3797.6664019922 -3.20E+00
3 OT DIIS 0.15E+00 1.4 0.00055756 -3799.4404334378 -1.77E+00
4 OT DIIS 0.15E+00 1.4 0.00031299 -3799.7981626207 -3.58E-01
5 OT DIIS 0.15E+00 1.4 0.00018043 -3799.9482913567 -1.50E-01
6 OT DIIS 0.15E+00 1.4 0.00009446 -3800.0087131987 -6.04E-02
7 OT DIIS 0.15E+00 1.4 0.00005275 -3800.0244223706 -1.57E-02
8 OT DIIS 0.15E+00 1.4 0.00002804 -3800.0294750834 -5.05E-03
9 OT DIIS 0.15E+00 1.4 0.00001487 -3800.0309307197 -1.46E-03
10 OT DIIS 0.15E+00 1.4 0.00000914 -3800.0312962300 -3.66E-04
11 OT DIIS 0.15E+00 1.4 0.00000487 -3800.0314566068 -1.60E-04
12 OT DIIS 0.15E+00 1.4 0.00000315 -3800.0314954695 -3.89E-05
13 OT DIIS 0.15E+00 1.4 0.00000202 -3800.0315116321 -1.62E-05
14 OT DIIS 0.15E+00 1.4 0.00000129 -3800.0315182425 -6.61E-06
15 OT DIIS 0.15E+00 1.4 0.00000094 -3800.0315205915 -2.35E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000777 -0.0000000777
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000783
Total charge density g-space grids: -0.0000000783
Overlap energy of the core charge distribution: 0.00001321867613
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.90775734615090
Hartree energy: 4105.49316394332163
Exchange-correlation energy: -928.95837071770916
Total energy: -3800.03152059153854
outer SCF iter = 1 RMS gradient = 0.94E-06 energy = -3800.0315205915
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.031520591538538
MD| ***************************************************************************
MD| Step number 22220
MD| Time [fs] 11110.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.488432 21.629628
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003152059E+04 -0.379999641023E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00245472 -3794.4433833788 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141869 -3797.6556341793 -3.21E+00
3 OT DIIS 0.15E+00 1.4 0.00055914 -3799.4042531300 -1.75E+00
4 OT DIIS 0.15E+00 1.4 0.00031431 -3799.7628969885 -3.59E-01
5 OT DIIS 0.15E+00 1.4 0.00018569 -3799.9102219923 -1.47E-01
6 OT DIIS 0.15E+00 1.4 0.00009644 -3799.9742874782 -6.41E-02
7 OT DIIS 0.15E+00 1.4 0.00005270 -3799.9908235837 -1.65E-02
8 OT DIIS 0.15E+00 1.4 0.00002754 -3799.9958942352 -5.07E-03
9 OT DIIS 0.15E+00 1.4 0.00001417 -3799.9973068023 -1.41E-03
10 OT DIIS 0.15E+00 1.4 0.00000898 -3799.9976196680 -3.13E-04
11 OT DIIS 0.15E+00 1.4 0.00000493 -3799.9977687998 -1.49E-04
12 OT DIIS 0.15E+00 1.4 0.00000272 -3799.9978152561 -4.65E-05
13 OT DIIS 0.15E+00 1.4 0.00000170 -3799.9978276888 -1.24E-05
14 OT DIIS 0.15E+00 1.4 0.00000118 -3799.9978317972 -4.11E-06
15 OT DIIS 0.15E+00 1.4 0.00000083 -3799.9978338564 -2.06E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000859 -0.0000000859
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000865
Total charge density g-space grids: -0.0000000865
Overlap energy of the core charge distribution: 0.00001054616666
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.18628340564146
Hartree energy: 4106.76463471391344
Exchange-correlation energy: -928.47467814010633
Total energy: -3799.99783385636420
outer SCF iter = 1 RMS gradient = 0.83E-06 energy = -3799.9978338564
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.997833856364196
MD| ***************************************************************************
MD| Step number 22228
MD| Time [fs] 11114.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.430419 21.632341
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999783386E+04 -0.379999641124E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00244259 -3794.4292345129 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141866 -3797.6131052989 -3.18E+00
3 OT DIIS 0.15E+00 1.4 0.00056632 -3799.3749239070 -1.76E+00
4 OT DIIS 0.15E+00 1.4 0.00031828 -3799.7455955586 -3.71E-01
5 OT DIIS 0.15E+00 1.4 0.00018297 -3799.9015603717 -1.56E-01
6 OT DIIS 0.15E+00 1.4 0.00009613 -3799.9637385675 -6.22E-02
7 OT DIIS 0.15E+00 1.4 0.00005417 -3799.9800376717 -1.63E-02
8 OT DIIS 0.15E+00 1.4 0.00002873 -3799.9854103749 -5.37E-03
9 OT DIIS 0.15E+00 1.4 0.00001535 -3799.9869329320 -1.52E-03
10 OT DIIS 0.15E+00 1.4 0.00000889 -3799.9873479601 -4.15E-04
11 OT DIIS 0.15E+00 1.4 0.00000476 -3799.9874985537 -1.51E-04
12 OT DIIS 0.15E+00 1.4 0.00000321 -3799.9875329190 -3.44E-05
13 OT DIIS 0.15E+00 1.4 0.00000175 -3799.9875523194 -1.94E-05
14 OT DIIS 0.15E+00 1.4 0.00000113 -3799.9875571256 -4.81E-06
15 OT DIIS 0.15E+00 1.4 0.00000078 -3799.9875589996 -1.87E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999854 0.0000000146
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000139
Total charge density g-space grids: 0.0000000139
Overlap energy of the core charge distribution: 0.00001418584262
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.19968109227239
Hartree energy: 4106.05862309025724
Exchange-correlation energy: -928.77179298594831
Total energy: -3799.98755899955540
outer SCF iter = 1 RMS gradient = 0.78E-06 energy = -3799.9875589996
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.987558999555404
MD| ***************************************************************************
MD| Step number 22236
MD| Time [fs] 11118.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.399400 21.633595
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998755900E+04 -0.379999640496E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00244420 -3794.5077251557 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141229 -3797.6916184534 -3.18E+00
3 OT DIIS 0.15E+00 1.4 0.00055996 -3799.4244885652 -1.73E+00
4 OT DIIS 0.15E+00 1.4 0.00031393 -3799.7852860391 -3.61E-01
5 OT DIIS 0.15E+00 1.4 0.00018433 -3799.9328533594 -1.48E-01
6 OT DIIS 0.15E+00 1.4 0.00009705 -3799.9952055220 -6.24E-02
7 OT DIIS 0.15E+00 1.4 0.00005396 -3800.0117958976 -1.66E-02
8 OT DIIS 0.15E+00 1.4 0.00002841 -3800.0171185001 -5.32E-03
9 OT DIIS 0.15E+00 1.4 0.00001471 -3800.0186276798 -1.51E-03
10 OT DIIS 0.15E+00 1.4 0.00000918 -3800.0189720225 -3.44E-04
11 OT DIIS 0.15E+00 1.4 0.00000503 -3800.0191271702 -1.55E-04
12 OT DIIS 0.15E+00 1.4 0.00000267 -3800.0191756993 -4.85E-05
13 OT DIIS 0.15E+00 1.4 0.00000170 -3800.0191868802 -1.12E-05
14 OT DIIS 0.15E+00 1.4 0.00000111 -3800.0191910126 -4.13E-06
15 OT DIIS 0.15E+00 1.4 0.00000076 -3800.0191927048 -1.69E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001257 -0.0000001257
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001263
Total charge density g-space grids: -0.0000001263
Overlap energy of the core charge distribution: 0.00001281528480
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.02194282219398
Hartree energy: 4106.15204798825653
Exchange-correlation energy: -928.71911194854897
Total energy: -3800.01919270479266
outer SCF iter = 1 RMS gradient = 0.76E-06 energy = -3800.0191927048
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.019192704792658
MD| ***************************************************************************
MD| Step number 22244
MD| Time [fs] 11122.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.499206 21.635618
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001919270E+04 -0.379999642104E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00245409 -3794.4440501266 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142584 -3797.6618211590 -3.22E+00
3 OT DIIS 0.15E+00 1.4 0.00055844 -3799.4401177966 -1.78E+00
4 OT DIIS 0.15E+00 1.4 0.00031467 -3799.7996144700 -3.59E-01
5 OT DIIS 0.15E+00 1.4 0.00018532 -3799.9490153964 -1.49E-01
6 OT DIIS 0.15E+00 1.4 0.00009672 -3800.0133180219 -6.43E-02
7 OT DIIS 0.15E+00 1.4 0.00005289 -3800.0300653746 -1.67E-02
8 OT DIIS 0.15E+00 1.4 0.00002781 -3800.0351869727 -5.12E-03
9 OT DIIS 0.15E+00 1.4 0.00001461 -3800.0366321439 -1.45E-03
10 OT DIIS 0.15E+00 1.4 0.00000924 -3800.0369737279 -3.42E-04
11 OT DIIS 0.15E+00 1.4 0.00000499 -3800.0371367347 -1.63E-04
12 OT DIIS 0.15E+00 1.4 0.00000302 -3800.0371811290 -4.44E-05
13 OT DIIS 0.15E+00 1.4 0.00000193 -3800.0371961595 -1.50E-05
14 OT DIIS 0.15E+00 1.4 0.00000134 -3800.0372016543 -5.49E-06
15 OT DIIS 0.15E+00 1.4 0.00000099 -3800.0372041931 -2.54E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000002117 -0.0000002117
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000002123
Total charge density g-space grids: -0.0000002123
Overlap energy of the core charge distribution: 0.00001443472060
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.80548137440292
Hartree energy: 4106.29069999089916
Exchange-correlation energy: -928.65931561111779
Total energy: -3800.03720419307228
outer SCF iter = 1 RMS gradient = 0.99E-06 energy = -3800.0372041931
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.037204193072284
MD| ***************************************************************************
MD| Step number 22252
MD| Time [fs] 11126.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.506480 21.636931
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003720419E+04 -0.379999644966E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00244072 -3794.4993668524 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142104 -3797.6839676318 -3.18E+00
3 OT DIIS 0.15E+00 1.4 0.00055608 -3799.4552356527 -1.77E+00
4 OT DIIS 0.15E+00 1.4 0.00031172 -3799.8118070917 -3.57E-01
5 OT DIIS 0.15E+00 1.4 0.00017910 -3799.9616240338 -1.50E-01
6 OT DIIS 0.15E+00 1.4 0.00009378 -3800.0213933238 -5.98E-02
7 OT DIIS 0.15E+00 1.4 0.00005205 -3800.0369835972 -1.56E-02
8 OT DIIS 0.15E+00 1.4 0.00002754 -3800.0419306817 -4.95E-03
9 OT DIIS 0.15E+00 1.4 0.00001451 -3800.0433484353 -1.42E-03
10 OT DIIS 0.15E+00 1.4 0.00000910 -3800.0436903514 -3.42E-04
11 OT DIIS 0.15E+00 1.4 0.00000480 -3800.0438509006 -1.61E-04
12 OT DIIS 0.15E+00 1.4 0.00000321 -3800.0438865486 -3.56E-05
13 OT DIIS 0.15E+00 1.4 0.00000186 -3800.0439052733 -1.87E-05
14 OT DIIS 0.15E+00 1.4 0.00000124 -3800.0439106281 -5.35E-06
15 OT DIIS 0.15E+00 1.4 0.00000092 -3800.0439127328 -2.10E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001857 -0.0000001857
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001863
Total charge density g-space grids: -0.0000001863
Overlap energy of the core charge distribution: 0.00001339560224
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.76428918096462
Hartree energy: 4106.30954007988657
Exchange-correlation energy: -928.64367100729942
Total energy: -3800.04391273282454
outer SCF iter = 1 RMS gradient = 0.92E-06 energy = -3800.0439127328
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.043912732824538
MD| ***************************************************************************
MD| Step number 22260
MD| Time [fs] 11130.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 26.015883 21.639986
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004391273E+04 -0.379999648278E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00240327 -3794.6886270623 -3.79E+03
2 OT DIIS 0.15E+00 2.6 0.00139415 -3797.7732904292 -3.08E+00
3 OT DIIS 0.15E+00 1.7 0.00054522 -3799.4692189970 -1.70E+00
4 OT DIIS 0.15E+00 1.4 0.00030642 -3799.8113779540 -3.42E-01
5 OT DIIS 0.15E+00 1.4 0.00018081 -3799.9522773501 -1.41E-01
6 OT DIIS 0.15E+00 1.4 0.00009460 -3800.0130768767 -6.08E-02
7 OT DIIS 0.15E+00 1.4 0.00005190 -3800.0290009682 -1.59E-02
8 OT DIIS 0.15E+00 1.4 0.00002730 -3800.0339388057 -4.94E-03
9 OT DIIS 0.15E+00 1.4 0.00001428 -3800.0353334314 -1.39E-03
10 OT DIIS 0.15E+00 1.4 0.00000916 -3800.0356558772 -3.22E-04
11 OT DIIS 0.15E+00 1.4 0.00000514 -3800.0358141841 -1.58E-04
12 OT DIIS 0.15E+00 1.4 0.00000280 -3800.0358678228 -5.36E-05
13 OT DIIS 0.15E+00 1.4 0.00000181 -3800.0358818145 -1.40E-05
14 OT DIIS 0.15E+00 1.4 0.00000132 -3800.0358868119 -5.00E-06
15 OT DIIS 0.15E+00 1.4 0.00000094 -3800.0358899440 -3.13E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000902 -0.0000000902
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000908
Total charge density g-space grids: -0.0000000908
Overlap energy of the core charge distribution: 0.00001178114454
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.95034609191453
Hartree energy: 4106.18120788315900
Exchange-correlation energy: -928.69337131821737
Total energy: -3800.03588994397660
outer SCF iter = 1 RMS gradient = 0.94E-06 energy = -3800.0358899440
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.035889943976599
MD| ***************************************************************************
MD| Step number 22268
MD| Time [fs] 11134.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.603997 21.642043
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003588994E+04 -0.379999651013E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00239800 -3794.6632821639 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139900 -3797.7394049102 -3.08E+00
3 OT DIIS 0.15E+00 1.4 0.00055105 -3799.4606983973 -1.72E+00
4 OT DIIS 0.15E+00 1.4 0.00031092 -3799.8123419081 -3.52E-01
5 OT DIIS 0.15E+00 1.4 0.00017847 -3799.9628718887 -1.51E-01
6 OT DIIS 0.15E+00 1.4 0.00009367 -3800.0224835113 -5.96E-02
7 OT DIIS 0.15E+00 1.4 0.00005219 -3800.0381172378 -1.56E-02
8 OT DIIS 0.15E+00 1.4 0.00002745 -3800.0431322513 -5.02E-03
9 OT DIIS 0.15E+00 1.4 0.00001432 -3800.0445464586 -1.41E-03
10 OT DIIS 0.15E+00 1.4 0.00000891 -3800.0448807045 -3.34E-04
11 OT DIIS 0.15E+00 1.4 0.00000474 -3800.0450319355 -1.51E-04
12 OT DIIS 0.15E+00 1.4 0.00000320 -3800.0450663755 -3.44E-05
13 OT DIIS 0.15E+00 1.4 0.00000172 -3800.0450859693 -1.96E-05
14 OT DIIS 0.15E+00 1.4 0.00000114 -3800.0450906046 -4.64E-06
15 OT DIIS 0.15E+00 1.4 0.00000085 -3800.0450924172 -1.81E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000210 -0.0000000210
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000217
Total charge density g-space grids: -0.0000000217
Overlap energy of the core charge distribution: 0.00001603516731
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.07364952678518
Hartree energy: 4106.10017160065217
Exchange-correlation energy: -928.74484519780026
Total energy: -3800.04509241717506
outer SCF iter = 1 RMS gradient = 0.85E-06 energy = -3800.0450924172
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.045092417175056
MD| ***************************************************************************
MD| Step number 22276
MD| Time [fs] 11138.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 26.558939 21.645437
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004509242E+04 -0.379999654366E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00242702 -3794.5858287087 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140841 -3797.7305002830 -3.14E+00
3 OT DIIS 0.15E+00 1.4 0.00055586 -3799.4629265872 -1.73E+00
4 OT DIIS 0.15E+00 1.4 0.00031235 -3799.8181559882 -3.55E-01
5 OT DIIS 0.15E+00 1.4 0.00018429 -3799.9639847063 -1.46E-01
6 OT DIIS 0.15E+00 1.4 0.00009653 -3800.0271584932 -6.32E-02
7 OT DIIS 0.15E+00 1.4 0.00005331 -3800.0437918152 -1.66E-02
8 OT DIIS 0.15E+00 1.4 0.00002816 -3800.0490417253 -5.25E-03
9 OT DIIS 0.15E+00 1.4 0.00001477 -3800.0505438109 -1.50E-03
10 OT DIIS 0.15E+00 1.4 0.00000948 -3800.0508905117 -3.47E-04
11 OT DIIS 0.15E+00 1.4 0.00000523 -3800.0510632136 -1.73E-04
12 OT DIIS 0.15E+00 1.4 0.00000319 -3800.0511134920 -5.03E-05
13 OT DIIS 0.15E+00 1.4 0.00000208 -3800.0511309236 -1.74E-05
14 OT DIIS 0.15E+00 1.4 0.00000148 -3800.0511376492 -6.73E-06
15 OT DIIS 0.15E+00 1.4 0.00000111 -3800.0511409491 -3.30E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000000393 -0.0000000393
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000400
Total charge density g-space grids: -0.0000000400
Overlap energy of the core charge distribution: 0.00001199376180
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.36239266288067
Hartree energy: 4107.32659912030431
Exchange-correlation energy: -928.26606034409383
Total energy: -3800.05114094912551
outer SCF iter = 1 RMS gradient = 0.11E-05 energy = -3800.0511409491
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000079 -3800.0511434137 -2.46E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000000393 -0.0000000393
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000399
Total charge density g-space grids: -0.0000000399
Overlap energy of the core charge distribution: 0.00001199376180
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.36286224561081
Hartree energy: 4107.32621860047311
Exchange-correlation energy: -928.26615187156040
Total energy: -3800.05114341369335
outer SCF iter = 2 RMS gradient = 0.79E-06 energy = -3800.0511434137
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.051143413693353
MD| ***************************************************************************
MD| Step number 22284
MD| Time [fs] 11142.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.376549 21.647997
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005114341E+04 -0.379999658113E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243640 -3794.5750255181 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140627 -3797.7377392106 -3.16E+00
3 OT DIIS 0.15E+00 1.4 0.00055065 -3799.4536123712 -1.72E+00
4 OT DIIS 0.15E+00 1.4 0.00030894 -3799.8002850559 -3.47E-01
5 OT DIIS 0.15E+00 1.4 0.00018125 -3799.9434630432 -1.43E-01
6 OT DIIS 0.15E+00 1.4 0.00009439 -3800.0044681919 -6.10E-02
7 OT DIIS 0.15E+00 1.4 0.00005194 -3800.0202274434 -1.58E-02
8 OT DIIS 0.15E+00 1.4 0.00002729 -3800.0251248826 -4.90E-03
9 OT DIIS 0.15E+00 1.4 0.00001421 -3800.0265072170 -1.38E-03
10 OT DIIS 0.15E+00 1.4 0.00000893 -3800.0268283692 -3.21E-04
11 OT DIIS 0.15E+00 1.4 0.00000483 -3800.0269784030 -1.50E-04
12 OT DIIS 0.15E+00 1.4 0.00000291 -3800.0270193785 -4.10E-05
13 OT DIIS 0.15E+00 1.4 0.00000184 -3800.0270331874 -1.38E-05
14 OT DIIS 0.15E+00 1.4 0.00000123 -3800.0270382533 -5.07E-06
15 OT DIIS 0.15E+00 1.4 0.00000090 -3800.0270403189 -2.07E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999346 0.0000000654
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000648
Total charge density g-space grids: 0.0000000648
Overlap energy of the core charge distribution: 0.00001114264401
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.67499215983844
Hartree energy: 4105.68823392063678
Exchange-correlation energy: -928.91619316002857
Total energy: -3800.02704031888788
outer SCF iter = 1 RMS gradient = 0.90E-06 energy = -3800.0270403189
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.027040318887884
MD| ***************************************************************************
MD| Step number 22292
MD| Time [fs] 11146.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.486319 21.650617
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002704032E+04 -0.379999660192E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00249236 -3794.2875211858 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00144611 -3797.6044023369 -3.32E+00
3 OT DIIS 0.15E+00 1.4 0.00056551 -3799.4297525697 -1.83E+00
4 OT DIIS 0.15E+00 1.4 0.00031865 -3799.7969955231 -3.67E-01
5 OT DIIS 0.15E+00 1.4 0.00018540 -3799.9518002344 -1.55E-01
6 OT DIIS 0.15E+00 1.4 0.00009661 -3800.0159314988 -6.41E-02
7 OT DIIS 0.15E+00 1.4 0.00005332 -3800.0324857889 -1.66E-02
8 OT DIIS 0.15E+00 1.4 0.00002811 -3800.0376686073 -5.18E-03
9 OT DIIS 0.15E+00 1.4 0.00001465 -3800.0391466062 -1.48E-03
10 OT DIIS 0.15E+00 1.4 0.00000930 -3800.0394861412 -3.40E-04
11 OT DIIS 0.15E+00 1.4 0.00000497 -3800.0396508732 -1.65E-04
12 OT DIIS 0.15E+00 1.4 0.00000300 -3800.0396940313 -4.32E-05
13 OT DIIS 0.15E+00 1.4 0.00000188 -3800.0397085702 -1.45E-05
14 OT DIIS 0.15E+00 1.4 0.00000123 -3800.0397137105 -5.14E-06
15 OT DIIS 0.15E+00 1.4 0.00000090 -3800.0397156599 -1.95E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999249 0.0000000751
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000745
Total charge density g-space grids: 0.0000000745
Overlap energy of the core charge distribution: 0.00001424636281
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.20286350984497
Hartree energy: 4106.73335005301306
Exchange-correlation energy: -928.50185908713024
Total energy: -3800.03971565988741
outer SCF iter = 1 RMS gradient = 0.90E-06 energy = -3800.0397156599
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.039715659887406
MD| ***************************************************************************
MD| Step number 22300
MD| Time [fs] 11150.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.082482 21.652268
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003971566E+04 -0.379999663119E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00250484 -3794.2141114273 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00146018 -3797.5707760698 -3.36E+00
3 OT DIIS 0.15E+00 1.4 0.00057227 -3799.4431559635 -1.87E+00
4 OT DIIS 0.15E+00 1.4 0.00032315 -3799.8209572209 -3.78E-01
5 OT DIIS 0.15E+00 1.4 0.00018952 -3799.9792326235 -1.58E-01
6 OT DIIS 0.15E+00 1.4 0.00010029 -3800.0458645038 -6.66E-02
7 OT DIIS 0.15E+00 1.4 0.00005571 -3800.0637931401 -1.79E-02
8 OT DIIS 0.15E+00 1.4 0.00002933 -3800.0694996299 -5.71E-03
9 OT DIIS 0.15E+00 1.4 0.00001552 -3800.0711020219 -1.60E-03
10 OT DIIS 0.15E+00 1.4 0.00000971 -3800.0714928592 -3.91E-04
11 OT DIIS 0.15E+00 1.4 0.00000526 -3800.0716718725 -1.79E-04
12 OT DIIS 0.15E+00 1.4 0.00000312 -3800.0717218340 -5.00E-05
13 OT DIIS 0.15E+00 1.4 0.00000205 -3800.0717371620 -1.53E-05
14 OT DIIS 0.15E+00 1.4 0.00000133 -3800.0717437292 -6.57E-06
15 OT DIIS 0.15E+00 1.4 0.00000097 -3800.0717461647 -2.44E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999899 0.0000000101
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000094
Total charge density g-space grids: 0.0000000094
Overlap energy of the core charge distribution: 0.00001282438491
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.68514252374825
Hartree energy: 4107.06396680491343
Exchange-correlation energy: -928.34678393581248
Total energy: -3800.07174616474458
outer SCF iter = 1 RMS gradient = 0.97E-06 energy = -3800.0717461647
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.071746164744582
MD| ***************************************************************************
MD| Step number 22308
MD| Time [fs] 11154.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.476838 21.654851
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380007174616E+04 -0.379999668191E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00237616 -3794.8218678994 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138182 -3797.8384134045 -3.02E+00
3 OT DIIS 0.15E+00 1.4 0.00054421 -3799.5105021563 -1.67E+00
4 OT DIIS 0.15E+00 1.4 0.00030633 -3799.8522083743 -3.42E-01
5 OT DIIS 0.15E+00 1.4 0.00017574 -3799.9973324414 -1.45E-01
6 OT DIIS 0.15E+00 1.4 0.00009225 -3800.0545374973 -5.72E-02
7 OT DIIS 0.15E+00 1.4 0.00005160 -3800.0695005887 -1.50E-02
8 OT DIIS 0.15E+00 1.4 0.00002722 -3800.0743400739 -4.84E-03
9 OT DIIS 0.15E+00 1.4 0.00001432 -3800.0757120909 -1.37E-03
10 OT DIIS 0.15E+00 1.4 0.00000887 -3800.0760450993 -3.33E-04
11 OT DIIS 0.15E+00 1.4 0.00000472 -3800.0761951588 -1.50E-04
12 OT DIIS 0.15E+00 1.4 0.00000306 -3800.0762310409 -3.59E-05
13 OT DIIS 0.15E+00 1.4 0.00000192 -3800.0762465410 -1.55E-05
14 OT DIIS 0.15E+00 1.4 0.00000119 -3800.0762526947 -6.15E-06
15 OT DIIS 0.15E+00 1.4 0.00000088 -3800.0762546217 -1.93E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999727 0.0000000273
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000267
Total charge density g-space grids: 0.0000000267
Overlap energy of the core charge distribution: 0.00001342894162
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.81209338869485
Hartree energy: 4105.54389593536507
Exchange-correlation energy: -928.95817299277246
Total energy: -3800.07625462174838
outer SCF iter = 1 RMS gradient = 0.88E-06 energy = -3800.0762546217
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.076254621748376
MD| ***************************************************************************
MD| Step number 22316
MD| Time [fs] 11158.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.636136 21.656181
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380007625462E+04 -0.379999673535E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00234380 -3794.9807731910 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00135511 -3797.9089153637 -2.93E+00
3 OT DIIS 0.15E+00 1.4 0.00053603 -3799.5057531056 -1.60E+00
4 OT DIIS 0.15E+00 1.4 0.00030036 -3799.8356194228 -3.30E-01
5 OT DIIS 0.15E+00 1.4 0.00017743 -3799.9699399429 -1.34E-01
6 OT DIIS 0.15E+00 1.4 0.00009256 -3800.0283706355 -5.84E-02
7 OT DIIS 0.15E+00 1.4 0.00005086 -3800.0436371762 -1.53E-02
8 OT DIIS 0.15E+00 1.4 0.00002664 -3800.0483887509 -4.75E-03
9 OT DIIS 0.15E+00 1.4 0.00001389 -3800.0497152405 -1.33E-03
10 OT DIIS 0.15E+00 1.4 0.00000881 -3800.0500213205 -3.06E-04
11 OT DIIS 0.15E+00 1.4 0.00000480 -3800.0501684751 -1.47E-04
12 OT DIIS 0.15E+00 1.4 0.00000294 -3800.0502090950 -4.06E-05
13 OT DIIS 0.15E+00 1.4 0.00000184 -3800.0502239708 -1.49E-05
14 OT DIIS 0.15E+00 1.4 0.00000128 -3800.0502289409 -4.97E-06
15 OT DIIS 0.15E+00 1.4 0.00000094 -3800.0502313152 -2.37E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999342 0.0000000658
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000651
Total charge density g-space grids: 0.0000000651
Overlap energy of the core charge distribution: 0.00001191205848
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.18465026580725
Hartree energy: 4107.45036391255599
Exchange-correlation energy: -928.21117302365337
Total energy: -3800.05023131521057
outer SCF iter = 1 RMS gradient = 0.94E-06 energy = -3800.0502313152
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.050231315210567
MD| ***************************************************************************
MD| Step number 22324
MD| Time [fs] 11162.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.996123 21.658413
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005023132E+04 -0.379999677109E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00244047 -3794.5328526641 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141361 -3797.7089782147 -3.18E+00
3 OT DIIS 0.15E+00 1.4 0.00056184 -3799.4514262877 -1.74E+00
4 OT DIIS 0.15E+00 1.4 0.00031350 -3799.8159727734 -3.65E-01
5 OT DIIS 0.15E+00 1.4 0.00018478 -3799.9633858107 -1.47E-01
6 OT DIIS 0.15E+00 1.4 0.00009771 -3800.0266947116 -6.33E-02
7 OT DIIS 0.15E+00 1.4 0.00005325 -3800.0439192605 -1.72E-02
8 OT DIIS 0.15E+00 1.4 0.00002772 -3800.0491191958 -5.20E-03
9 OT DIIS 0.15E+00 1.4 0.00001459 -3800.0505370651 -1.42E-03
10 OT DIIS 0.15E+00 1.4 0.00000914 -3800.0508797082 -3.43E-04
11 OT DIIS 0.15E+00 1.4 0.00000492 -3800.0510391139 -1.59E-04
12 OT DIIS 0.15E+00 1.4 0.00000317 -3800.0510793618 -4.02E-05
13 OT DIIS 0.15E+00 1.4 0.00000194 -3800.0510969913 -1.76E-05
14 OT DIIS 0.15E+00 1.4 0.00000131 -3800.0511027641 -5.77E-06
15 OT DIIS 0.15E+00 1.4 0.00000099 -3800.0511051340 -2.37E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999535 0.0000000465
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000458
Total charge density g-space grids: 0.0000000458
Overlap energy of the core charge distribution: 0.00001150493262
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.17069709480666
Hartree energy: 4106.02596222303691
Exchange-correlation energy: -928.77369157481348
Total energy: -3800.05110513401451
outer SCF iter = 1 RMS gradient = 0.99E-06 energy = -3800.0511051340
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.051105134014506
MD| ***************************************************************************
MD| Step number 22332
MD| Time [fs] 11166.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.726143 21.659786
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005110513E+04 -0.379999680719E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00248674 -3794.3330740964 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00143854 -3797.6308076700 -3.30E+00
3 OT DIIS 0.15E+00 1.4 0.00056907 -3799.4316728389 -1.80E+00
4 OT DIIS 0.15E+00 1.4 0.00031893 -3799.8058282141 -3.74E-01
5 OT DIIS 0.15E+00 1.4 0.00018920 -3799.9579124532 -1.52E-01
6 OT DIIS 0.15E+00 1.4 0.00009956 -3800.0245692031 -6.67E-02
7 OT DIIS 0.15E+00 1.5 0.00005444 -3800.0423708709 -1.78E-02
8 OT DIIS 0.15E+00 1.4 0.00002836 -3800.0478412337 -5.47E-03
9 OT DIIS 0.15E+00 1.4 0.00001470 -3800.0493425088 -1.50E-03
10 OT DIIS 0.15E+00 1.4 0.00000935 -3800.0496810832 -3.39E-04
11 OT DIIS 0.15E+00 1.4 0.00000509 -3800.0498446743 -1.64E-04
12 OT DIIS 0.15E+00 1.4 0.00000271 -3800.0498948184 -5.01E-05
13 OT DIIS 0.15E+00 1.4 0.00000168 -3800.0499068965 -1.21E-05
14 OT DIIS 0.15E+00 1.4 0.00000115 -3800.0499108057 -3.91E-06
15 OT DIIS 0.15E+00 1.4 0.00000080 -3800.0499127016 -1.90E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000141 -0.0000000141
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000148
Total charge density g-space grids: -0.0000000148
Overlap energy of the core charge distribution: 0.00001453763891
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.22202286049742
Hartree energy: 4105.98968788648926
Exchange-correlation energy: -928.78755360427465
Total energy: -3800.04991270162645
outer SCF iter = 1 RMS gradient = 0.80E-06 energy = -3800.0499127016
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.049912701626454
MD| ***************************************************************************
MD| Step number 22340
MD| Time [fs] 11170.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.653150 21.661765
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004991270E+04 -0.379999684229E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00240216 -3794.6894739858 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139673 -3797.7729935371 -3.08E+00
3 OT DIIS 0.15E+00 1.4 0.00054915 -3799.4816103594 -1.71E+00
4 OT DIIS 0.15E+00 1.4 0.00030866 -3799.8302096302 -3.49E-01
5 OT DIIS 0.15E+00 1.4 0.00018054 -3799.9748477749 -1.45E-01
6 OT DIIS 0.15E+00 1.4 0.00009506 -3800.0355220962 -6.07E-02
7 OT DIIS 0.15E+00 1.4 0.00005246 -3800.0516516723 -1.61E-02
8 OT DIIS 0.15E+00 1.4 0.00002752 -3800.0567203960 -5.07E-03
9 OT DIIS 0.15E+00 1.4 0.00001432 -3800.0581437013 -1.42E-03
10 OT DIIS 0.15E+00 1.4 0.00000917 -3800.0584664069 -3.23E-04
11 OT DIIS 0.15E+00 1.4 0.00000498 -3800.0586268704 -1.60E-04
12 OT DIIS 0.15E+00 1.4 0.00000299 -3800.0586715560 -4.47E-05
13 OT DIIS 0.15E+00 1.4 0.00000192 -3800.0586863537 -1.48E-05
14 OT DIIS 0.15E+00 1.4 0.00000132 -3800.0586918846 -5.53E-06
15 OT DIIS 0.15E+00 1.4 0.00000099 -3800.0586942984 -2.41E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001001 -0.0000001001
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001007
Total charge density g-space grids: -0.0000001007
Overlap energy of the core charge distribution: 0.00001105900968
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.17232435392452
Hartree energy: 4107.44239769511478
Exchange-correlation energy: -928.19934302445074
Total energy: -3800.05869429837958
outer SCF iter = 1 RMS gradient = 0.99E-06 energy = -3800.0586942984
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.058694298379578
MD| ***************************************************************************
MD| Step number 22348
MD| Time [fs] 11174.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.574802 21.663023
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005869430E+04 -0.379999688295E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00233960 -3794.9735447089 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00135955 -3797.8961731471 -2.92E+00
3 OT DIIS 0.15E+00 1.4 0.00053942 -3799.5144456890 -1.62E+00
4 OT DIIS 0.15E+00 1.4 0.00030350 -3799.8508292068 -3.36E-01
5 OT DIIS 0.15E+00 1.4 0.00017469 -3799.9928055419 -1.42E-01
6 OT DIIS 0.15E+00 1.4 0.00009085 -3800.0497997892 -5.70E-02
7 OT DIIS 0.15E+00 1.4 0.00005016 -3800.0644336301 -1.46E-02
8 OT DIIS 0.15E+00 1.4 0.00002619 -3800.0690285418 -4.59E-03
9 OT DIIS 0.15E+00 1.4 0.00001367 -3800.0703008352 -1.27E-03
10 OT DIIS 0.15E+00 1.4 0.00000839 -3800.0706063019 -3.05E-04
11 OT DIIS 0.15E+00 1.4 0.00000451 -3800.0707385263 -1.32E-04
12 OT DIIS 0.15E+00 1.4 0.00000302 -3800.0707698781 -3.14E-05
13 OT DIIS 0.15E+00 1.4 0.00000158 -3800.0707876740 -1.78E-05
14 OT DIIS 0.15E+00 1.4 0.00000105 -3800.0707915089 -3.83E-06
15 OT DIIS 0.15E+00 1.4 0.00000077 -3800.0707930623 -1.55E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000208 -0.0000000208
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000214
Total charge density g-space grids: -0.0000000214
Overlap energy of the core charge distribution: 0.00001225891451
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2856.21503165353897
Hartree energy: 4105.25042025235325
Exchange-correlation energy: -929.06217284511786
Total energy: -3800.07079306228843
outer SCF iter = 1 RMS gradient = 0.77E-06 energy = -3800.0707930623
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.070793062288431
MD| ***************************************************************************
MD| Step number 22356
MD| Time [fs] 11178.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 26.519417 21.666199
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380007079306E+04 -0.379999693129E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00242917 -3794.6346299507 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140047 -3797.7765870057 -3.14E+00
3 OT DIIS 0.15E+00 1.4 0.00055599 -3799.4761060298 -1.70E+00
4 OT DIIS 0.15E+00 1.4 0.00031165 -3799.8312169946 -3.55E-01
5 OT DIIS 0.15E+00 1.4 0.00018454 -3799.9758565658 -1.45E-01
6 OT DIIS 0.15E+00 1.4 0.00009670 -3800.0389185149 -6.31E-02
7 OT DIIS 0.15E+00 1.4 0.00005343 -3800.0555062743 -1.66E-02
8 OT DIIS 0.15E+00 1.4 0.00002808 -3800.0607332101 -5.23E-03
9 OT DIIS 0.15E+00 1.4 0.00001451 -3800.0621972186 -1.46E-03
10 OT DIIS 0.15E+00 1.4 0.00000902 -3800.0625322429 -3.35E-04
11 OT DIIS 0.15E+00 1.4 0.00000498 -3800.0626808342 -1.49E-04
12 OT DIIS 0.15E+00 1.4 0.00000268 -3800.0627284521 -4.76E-05
13 OT DIIS 0.15E+00 1.4 0.00000167 -3800.0627402255 -1.18E-05
14 OT DIIS 0.15E+00 1.4 0.00000111 -3800.0627441975 -3.97E-06
15 OT DIIS 0.15E+00 1.4 0.00000074 -3800.0627460201 -1.82E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000093 -0.0000000093
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000100
Total charge density g-space grids: -0.0000000100
Overlap energy of the core charge distribution: 0.00001473911877
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.28961085009450
Hartree energy: 4107.36099295592612
Exchange-correlation energy: -928.23928018328979
Total energy: -3800.06274602012900
outer SCF iter = 1 RMS gradient = 0.74E-06 energy = -3800.0627460201
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.062746020128998
MD| ***************************************************************************
MD| Step number 22364
MD| Time [fs] 11182.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.346871 21.667292
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380006274602E+04 -0.379999697411E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00247419 -3794.3756589309 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00143723 -3797.6442755792 -3.27E+00
3 OT DIIS 0.15E+00 1.4 0.00056844 -3799.4506918620 -1.81E+00
4 OT DIIS 0.15E+00 1.4 0.00031861 -3799.8224401295 -3.72E-01
5 OT DIIS 0.15E+00 1.4 0.00018777 -3799.9744737287 -1.52E-01
6 OT DIIS 0.15E+00 1.4 0.00009928 -3800.0397749058 -6.53E-02
7 OT DIIS 0.15E+00 1.4 0.00005451 -3800.0575515010 -1.78E-02
8 OT DIIS 0.15E+00 1.4 0.00002831 -3800.0630494473 -5.50E-03
9 OT DIIS 0.15E+00 1.4 0.00001485 -3800.0645437194 -1.49E-03
10 OT DIIS 0.15E+00 1.4 0.00000937 -3800.0648972820 -3.54E-04
11 OT DIIS 0.15E+00 1.4 0.00000505 -3800.0650654678 -1.68E-04
12 OT DIIS 0.15E+00 1.4 0.00000330 -3800.0651070604 -4.16E-05
13 OT DIIS 0.15E+00 1.4 0.00000194 -3800.0651269441 -1.99E-05
14 OT DIIS 0.15E+00 1.4 0.00000132 -3800.0651327510 -5.81E-06
15 OT DIIS 0.15E+00 1.4 0.00000100 -3800.0651351303 -2.38E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000000948 -0.0000000948
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000954
Total charge density g-space grids: -0.0000000954
Overlap energy of the core charge distribution: 0.00001359563339
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.24174292773750
Hartree energy: 4106.66983419578810
Exchange-correlation energy: -928.50264146745792
Total energy: -3800.06513513027812
outer SCF iter = 1 RMS gradient = 0.10E-05 energy = -3800.0651351303
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000069 -3800.0651370409 -1.91E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000000948 -0.0000000948
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000954
Total charge density g-space grids: -0.0000000954
Overlap energy of the core charge distribution: 0.00001359563339
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.24311096890597
Hartree energy: 4106.66872012006479
Exchange-correlation energy: -928.50289734348598
Total energy: -3800.06513704086092
outer SCF iter = 2 RMS gradient = 0.69E-06 energy = -3800.0651370409
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.065137040860918
MD| ***************************************************************************
MD| Step number 22372
MD| Time [fs] 11186.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 28.097233 21.671454
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380006513704E+04 -0.379999701823E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00245945 -3794.4601176030 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142217 -3797.6845138228 -3.22E+00
3 OT DIIS 0.15E+00 1.4 0.00056180 -3799.4430711931 -1.76E+00
4 OT DIIS 0.15E+00 1.4 0.00031655 -3799.8047178238 -3.62E-01
5 OT DIIS 0.15E+00 1.4 0.00018635 -3799.9550230809 -1.50E-01
6 OT DIIS 0.15E+00 1.4 0.00009707 -3800.0196440705 -6.46E-02
7 OT DIIS 0.15E+00 1.4 0.00005369 -3800.0363377177 -1.67E-02
8 OT DIIS 0.15E+00 1.4 0.00002827 -3800.0415985406 -5.26E-03
9 OT DIIS 0.15E+00 1.4 0.00001474 -3800.0430891388 -1.49E-03
10 OT DIIS 0.15E+00 1.4 0.00000924 -3800.0434363230 -3.47E-04
11 OT DIIS 0.15E+00 1.4 0.00000499 -3800.0435969035 -1.61E-04
12 OT DIIS 0.15E+00 1.4 0.00000298 -3800.0436410650 -4.42E-05
13 OT DIIS 0.15E+00 1.4 0.00000191 -3800.0436551554 -1.41E-05
14 OT DIIS 0.15E+00 1.4 0.00000126 -3800.0436606250 -5.47E-06
15 OT DIIS 0.15E+00 1.4 0.00000091 -3800.0436627785 -2.15E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001558 -0.0000001558
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001565
Total charge density g-space grids: -0.0000001565
Overlap energy of the core charge distribution: 0.00001390494743
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2856.42509475266752
Hartree energy: 4105.10767929187023
Exchange-correlation energy: -929.10236634600426
Total energy: -3800.04366277849704
outer SCF iter = 1 RMS gradient = 0.91E-06 energy = -3800.0436627785
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.043662778497037
MD| ***************************************************************************
MD| Step number 22380
MD| Time [fs] 11190.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 47.312478 21.687965
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004366278E+04 -0.379999704827E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243775 -3794.5314717363 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141828 -3797.7083109127 -3.18E+00
3 OT DIIS 0.15E+00 1.4 0.00055638 -3799.4701587732 -1.76E+00
4 OT DIIS 0.15E+00 1.4 0.00031416 -3799.8271563608 -3.57E-01
5 OT DIIS 0.15E+00 1.4 0.00018406 -3799.9771516448 -1.50E-01
6 OT DIIS 0.15E+00 1.4 0.00009686 -3800.0402220070 -6.31E-02
7 OT DIIS 0.15E+00 1.4 0.00005373 -3800.0569056583 -1.67E-02
8 OT DIIS 0.15E+00 1.4 0.00002826 -3800.0622083880 -5.30E-03
9 OT DIIS 0.15E+00 1.4 0.00001458 -3800.0637063994 -1.50E-03
10 OT DIIS 0.15E+00 1.4 0.00000921 -3800.0640416569 -3.35E-04
11 OT DIIS 0.15E+00 1.4 0.00000501 -3800.0641992981 -1.58E-04
12 OT DIIS 0.15E+00 1.4 0.00000272 -3800.0642470129 -4.77E-05
13 OT DIIS 0.15E+00 1.4 0.00000175 -3800.0642586604 -1.16E-05
14 OT DIIS 0.15E+00 1.4 0.00000116 -3800.0642630948 -4.43E-06
15 OT DIIS 0.15E+00 1.4 0.00000082 -3800.0642649104 -1.82E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001372 -0.0000001372
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001378
Total charge density g-space grids: -0.0000001378
Overlap energy of the core charge distribution: 0.00001100219209
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.65525917384821
Hartree energy: 4107.78680382895527
Exchange-correlation energy: -928.03225453344589
Total energy: -3800.06426491042839
outer SCF iter = 1 RMS gradient = 0.82E-06 energy = -3800.0642649104
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.064264910428392
MD| ***************************************************************************
MD| Step number 22388
MD| Time [fs] 11194.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.097317 21.689508
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380006426491E+04 -0.379999709133E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00237387 -3794.7825679196 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138745 -3797.7988159631 -3.02E+00
3 OT DIIS 0.15E+00 1.4 0.00054827 -3799.4972949208 -1.70E+00
4 OT DIIS 0.15E+00 1.4 0.00030963 -3799.8469832571 -3.50E-01
5 OT DIIS 0.15E+00 1.4 0.00017671 -3799.9973019736 -1.50E-01
6 OT DIIS 0.15E+00 1.4 0.00009279 -3800.0559875001 -5.87E-02
7 OT DIIS 0.15E+00 1.4 0.00005171 -3800.0713493042 -1.54E-02
8 OT DIIS 0.15E+00 1.4 0.00002713 -3800.0763102610 -4.96E-03
9 OT DIIS 0.15E+00 1.4 0.00001422 -3800.0776958690 -1.39E-03
10 OT DIIS 0.15E+00 1.4 0.00000828 -3800.0780543185 -3.58E-04
11 OT DIIS 0.15E+00 1.4 0.00000484 -3800.0781760206 -1.22E-04
12 OT DIIS 0.15E+00 1.4 0.00000312 -3800.0782160337 -4.00E-05
13 OT DIIS 0.15E+00 1.4 0.00000169 -3800.0782356399 -1.96E-05
14 OT DIIS 0.15E+00 1.4 0.00000116 -3800.0782404205 -4.78E-06
15 OT DIIS 0.15E+00 1.4 0.00000086 -3800.0782426310 -2.21E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999920 0.0000000080
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000074
Total charge density g-space grids: 0.0000000074
Overlap energy of the core charge distribution: 0.00001263711578
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2856.45208410370287
Hartree energy: 4105.04812638290241
Exchange-correlation energy: -929.10438137274969
Total energy: -3800.07824263100656
outer SCF iter = 1 RMS gradient = 0.86E-06 energy = -3800.0782426310
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.078242631006560
MD| ***************************************************************************
MD| Step number 22396
MD| Time [fs] 11198.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.376092 21.691858
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380007824263E+04 -0.379999714305E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00232750 -3795.0416143749 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00134522 -3797.9296795469 -2.89E+00
3 OT DIIS 0.15E+00 1.4 0.00053083 -3799.5027379077 -1.57E+00
4 OT DIIS 0.15E+00 1.4 0.00029789 -3799.8283473626 -3.26E-01
5 OT DIIS 0.15E+00 1.4 0.00017299 -3799.9641813297 -1.36E-01
6 OT DIIS 0.15E+00 1.4 0.00009108 -3800.0196809688 -5.55E-02
7 OT DIIS 0.15E+00 1.4 0.00005070 -3800.0343060190 -1.46E-02
8 OT DIIS 0.15E+00 1.4 0.00002673 -3800.0390165646 -4.71E-03
9 OT DIIS 0.15E+00 1.4 0.00001383 -3800.0403575796 -1.34E-03
10 OT DIIS 0.15E+00 1.4 0.00000887 -3800.0406573163 -3.00E-04
11 OT DIIS 0.15E+00 1.4 0.00000504 -3800.0408039417 -1.47E-04
12 OT DIIS 0.15E+00 1.4 0.00000274 -3800.0408563307 -5.24E-05
13 OT DIIS 0.15E+00 1.4 0.00000179 -3800.0408700500 -1.37E-05
14 OT DIIS 0.15E+00 1.4 0.00000135 -3800.0408750905 -5.04E-06
15 OT DIIS 0.15E+00 1.4 0.00000097 -3800.0408786215 -3.53E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000508 -0.0000000508
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000514
Total charge density g-space grids: -0.0000000514
Overlap energy of the core charge distribution: 0.00001475889430
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.55345387245234
Hartree energy: 4106.46134336411706
Exchange-correlation energy: -928.58160623498634
Total energy: -3800.04087862150072
outer SCF iter = 1 RMS gradient = 0.97E-06 energy = -3800.0408786215
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.040878621500724
MD| ***************************************************************************
MD| Step number 22404
MD| Time [fs] 11202.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.536491 21.693028
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004087862E+04 -0.379999717078E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00236117 -3794.8564097419 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137371 -3797.8359856461 -2.98E+00
3 OT DIIS 0.15E+00 1.4 0.00053810 -3799.4898728961 -1.65E+00
4 OT DIIS 0.15E+00 1.4 0.00030273 -3799.8234027607 -3.34E-01
5 OT DIIS 0.15E+00 1.4 0.00017584 -3799.9635208639 -1.40E-01
6 OT DIIS 0.15E+00 1.4 0.00009196 -3800.0214026706 -5.79E-02
7 OT DIIS 0.15E+00 1.4 0.00005066 -3800.0365228276 -1.51E-02
8 OT DIIS 0.15E+00 1.4 0.00002654 -3800.0412443119 -4.72E-03
9 OT DIIS 0.15E+00 1.4 0.00001381 -3800.0425641379 -1.32E-03
10 OT DIIS 0.15E+00 1.5 0.00000871 -3800.0428682004 -3.04E-04
11 OT DIIS 0.15E+00 1.4 0.00000459 -3800.0430133489 -1.45E-04
12 OT DIIS 0.15E+00 1.4 0.00000300 -3800.0430465183 -3.32E-05
13 OT DIIS 0.15E+00 1.4 0.00000165 -3800.0430628800 -1.64E-05
14 OT DIIS 0.15E+00 1.4 0.00000110 -3800.0430667078 -3.83E-06
15 OT DIIS 0.15E+00 1.4 0.00000080 -3800.0430682246 -1.52E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000900 -0.0000000900
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000906
Total charge density g-space grids: -0.0000000906
Overlap energy of the core charge distribution: 0.00001171971095
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.10399187228404
Hartree energy: 4106.77835417315600
Exchange-correlation energy: -928.45134160776854
Total energy: -3800.04306822459648
outer SCF iter = 1 RMS gradient = 0.80E-06 energy = -3800.0430682246
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.043068224596482
MD| ***************************************************************************
MD| Step number 22412
MD| Time [fs] 11206.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 44.466469 21.707396
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004306822E+04 -0.379999719974E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00245777 -3794.3803613583 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00143134 -3797.6096281044 -3.23E+00
3 OT DIIS 0.15E+00 1.4 0.00056277 -3799.4070498104 -1.80E+00
4 OT DIIS 0.15E+00 1.4 0.00031908 -3799.7713229435 -3.64E-01
5 OT DIIS 0.15E+00 1.4 0.00018506 -3799.9276669135 -1.56E-01
6 OT DIIS 0.15E+00 1.4 0.00009631 -3799.9919985200 -6.43E-02
7 OT DIIS 0.15E+00 1.4 0.00005356 -3800.0084433043 -1.64E-02
8 OT DIIS 0.15E+00 1.4 0.00002817 -3800.0137098100 -5.27E-03
9 OT DIIS 0.15E+00 1.4 0.00001463 -3800.0151999338 -1.49E-03
10 OT DIIS 0.15E+00 1.4 0.00000926 -3800.0155412210 -3.41E-04
11 OT DIIS 0.15E+00 1.4 0.00000496 -3800.0157057628 -1.65E-04
12 OT DIIS 0.15E+00 1.4 0.00000334 -3800.0157445331 -3.88E-05
13 OT DIIS 0.15E+00 1.4 0.00000195 -3800.0157654317 -2.09E-05
14 OT DIIS 0.15E+00 1.4 0.00000136 -3800.0157713945 -5.96E-06
15 OT DIIS 0.15E+00 1.4 0.00000104 -3800.0157740898 -2.70E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000000041 -0.0000000041
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000047
Total charge density g-space grids: -0.0000000047
Overlap energy of the core charge distribution: 0.00001225263273
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2856.75990546767298
Hartree energy: 4104.88273492422923
Exchange-correlation energy: -929.18434235232326
Total energy: -3800.01577408976664
outer SCF iter = 1 RMS gradient = 0.10E-05 energy = -3800.0157740898
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000074 -3800.0157761702 -2.08E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000000041 -0.0000000041
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000047
Total charge density g-space grids: -0.0000000047
Overlap energy of the core charge distribution: 0.00001225263273
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2856.75985403691584
Hartree energy: 4104.88278299666399
Exchange-correlation energy: -929.18434107439657
Total energy: -3800.01577617016210
outer SCF iter = 2 RMS gradient = 0.74E-06 energy = -3800.0157761702
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.015776170162098
MD| ***************************************************************************
MD| Step number 22420
MD| Time [fs] 11210.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.143837 21.709553
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001577617E+04 -0.379999721140E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00246117 -3794.3849710574 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00143474 -3797.6257716627 -3.24E+00
3 OT DIIS 0.15E+00 1.4 0.00056297 -3799.4323828792 -1.81E+00
4 OT DIIS 0.15E+00 1.4 0.00031936 -3799.7976064073 -3.65E-01
5 OT DIIS 0.15E+00 1.4 0.00018653 -3799.9530315492 -1.55E-01
6 OT DIIS 0.15E+00 1.4 0.00009840 -3800.0174615343 -6.44E-02
7 OT DIIS 0.15E+00 1.4 0.00005457 -3800.0346115820 -1.72E-02
8 OT DIIS 0.15E+00 1.4 0.00002856 -3800.0400655981 -5.45E-03
9 OT DIIS 0.15E+00 1.4 0.00001467 -3800.0415911088 -1.53E-03
10 OT DIIS 0.15E+00 1.4 0.00000928 -3800.0419274004 -3.36E-04
11 OT DIIS 0.15E+00 1.4 0.00000501 -3800.0420875748 -1.60E-04
12 OT DIIS 0.15E+00 1.4 0.00000267 -3800.0421355101 -4.79E-05
13 OT DIIS 0.15E+00 1.4 0.00000172 -3800.0421465177 -1.10E-05
14 OT DIIS 0.15E+00 1.4 0.00000112 -3800.0421508101 -4.29E-06
15 OT DIIS 0.15E+00 1.4 0.00000079 -3800.0421524117 -1.60E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999168 0.0000000832
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000826
Total charge density g-space grids: 0.0000000826
Overlap energy of the core charge distribution: 0.00001213236143
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.57354256446433
Hartree energy: 4107.13414079343966
Exchange-correlation energy: -928.27576351999403
Total energy: -3800.04215241170732
outer SCF iter = 1 RMS gradient = 0.79E-06 energy = -3800.0421524117
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.042152411707320
MD| ***************************************************************************
MD| Step number 22428
MD| Time [fs] 11214.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.544676 21.711948
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004215241E+04 -0.379999723947E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00238693 -3794.7676869331 -3.79E+03
2 OT DIIS 0.15E+00 1.3 0.00138925 -3797.8119405462 -3.04E+00
3 OT DIIS 0.15E+00 1.4 0.00054704 -3799.5047145566 -1.69E+00
4 OT DIIS 0.15E+00 1.4 0.00030926 -3799.8482235159 -3.44E-01
5 OT DIIS 0.15E+00 1.4 0.00017905 -3799.9942686337 -1.46E-01
6 OT DIIS 0.15E+00 1.4 0.00009258 -3800.0544535572 -6.02E-02
7 OT DIIS 0.15E+00 1.4 0.00005146 -3800.0696084382 -1.52E-02
8 OT DIIS 0.15E+00 1.4 0.00002725 -3800.0744572776 -4.85E-03
9 OT DIIS 0.15E+00 1.4 0.00001426 -3800.0758473912 -1.39E-03
10 OT DIIS 0.15E+00 1.4 0.00000842 -3800.0761988414 -3.51E-04
11 OT DIIS 0.15E+00 1.4 0.00000465 -3800.0763291292 -1.30E-04
12 OT DIIS 0.15E+00 1.4 0.00000308 -3800.0763632366 -3.41E-05
13 OT DIIS 0.15E+00 1.4 0.00000160 -3800.0763819414 -1.87E-05
14 OT DIIS 0.15E+00 1.4 0.00000109 -3800.0763859813 -4.04E-06
15 OT DIIS 0.15E+00 1.4 0.00000078 -3800.0763878096 -1.83E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999376 0.0000000624
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000618
Total charge density g-space grids: 0.0000000618
Overlap energy of the core charge distribution: 0.00001104538728
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.77257991149600
Hartree energy: 4105.52282783295595
Exchange-correlation energy: -928.89772221743533
Total energy: -3800.07638780957404
outer SCF iter = 1 RMS gradient = 0.78E-06 energy = -3800.0763878096
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.076387809574044
MD| ***************************************************************************
MD| Step number 22436
MD| Time [fs] 11218.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.760440 21.713221
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380007638781E+04 -0.379999728866E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00234953 -3794.9587244397 -3.79E+03
2 OT DIIS 0.15E+00 1.3 0.00136390 -3797.9062905992 -2.95E+00
3 OT DIIS 0.15E+00 1.4 0.00053835 -3799.5319359151 -1.63E+00
4 OT DIIS 0.15E+00 1.4 0.00030107 -3799.8668413144 -3.35E-01
5 OT DIIS 0.15E+00 1.4 0.00017314 -3800.0056706423 -1.39E-01
6 OT DIIS 0.15E+00 1.4 0.00009080 -3800.0607765251 -5.51E-02
7 OT DIIS 0.15E+00 1.4 0.00005089 -3800.0751267263 -1.44E-02
8 OT DIIS 0.15E+00 1.4 0.00002705 -3800.0798075860 -4.68E-03
9 OT DIIS 0.15E+00 1.4 0.00001410 -3800.0811691477 -1.36E-03
10 OT DIIS 0.15E+00 1.4 0.00000881 -3800.0814876380 -3.18E-04
11 OT DIIS 0.15E+00 1.4 0.00000484 -3800.0816316482 -1.44E-04
12 OT DIIS 0.15E+00 1.4 0.00000259 -3800.0816772270 -4.56E-05
13 OT DIIS 0.15E+00 1.4 0.00000175 -3800.0816873910 -1.02E-05
14 OT DIIS 0.15E+00 1.4 0.00000115 -3800.0816921361 -4.75E-06
15 OT DIIS 0.15E+00 1.4 0.00000080 -3800.0816941549 -2.02E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999272 0.0000000728
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000722
Total charge density g-space grids: 0.0000000722
Overlap energy of the core charge distribution: 0.00001194365682
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.65713588277413
Hartree energy: 4106.34440336830812
Exchange-correlation energy: -928.60916096768983
Total energy: -3800.08169415492830
outer SCF iter = 1 RMS gradient = 0.80E-06 energy = -3800.0816941549
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.081694154928300
MD| ***************************************************************************
MD| Step number 22444
MD| Time [fs] 11222.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 26.608518 21.716249
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380008169415E+04 -0.379999734086E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00236749 -3794.8551451997 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137966 -3797.8524060417 -3.00E+00
3 OT DIIS 0.15E+00 1.4 0.00054431 -3799.5239588798 -1.67E+00
4 OT DIIS 0.15E+00 1.4 0.00030624 -3799.8660724720 -3.42E-01
5 OT DIIS 0.15E+00 1.4 0.00018003 -3800.0076716191 -1.42E-01
6 OT DIIS 0.15E+00 1.4 0.00009331 -3800.0685868422 -6.09E-02
7 OT DIIS 0.15E+00 1.4 0.00005132 -3800.0841073563 -1.55E-02
8 OT DIIS 0.15E+00 1.4 0.00002708 -3800.0889156225 -4.81E-03
9 OT DIIS 0.15E+00 1.4 0.00001424 -3800.0902779215 -1.36E-03
10 OT DIIS 0.15E+00 1.4 0.00000891 -3800.0906049120 -3.27E-04
11 OT DIIS 0.15E+00 1.4 0.00000474 -3800.0907563280 -1.51E-04
12 OT DIIS 0.15E+00 1.4 0.00000301 -3800.0907933946 -3.71E-05
13 OT DIIS 0.15E+00 1.4 0.00000183 -3800.0908086684 -1.53E-05
14 OT DIIS 0.15E+00 1.4 0.00000125 -3800.0908134757 -4.81E-06
15 OT DIIS 0.15E+00 1.4 0.00000091 -3800.0908156187 -2.14E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000605 -0.0000000605
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000611
Total charge density g-space grids: -0.0000000611
Overlap energy of the core charge distribution: 0.00001100102968
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.63226678191359
Hartree energy: 4107.07874120450288
Exchange-correlation energy: -928.32775022417331
Total energy: -3800.09081561870607
outer SCF iter = 1 RMS gradient = 0.91E-06 energy = -3800.0908156187
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.090815618706074
MD| ***************************************************************************
MD| Step number 22452
MD| Time [fs] 11226.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.262668 21.717200
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380009081562E+04 -0.379999739838E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00236446 -3794.8107167546 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137857 -3797.8004743237 -2.99E+00
3 OT DIIS 0.15E+00 1.4 0.00054585 -3799.4711066881 -1.67E+00
4 OT DIIS 0.15E+00 1.4 0.00030743 -3799.8166075432 -3.46E-01
5 OT DIIS 0.15E+00 1.4 0.00017765 -3799.9622040101 -1.46E-01
6 OT DIIS 0.15E+00 1.4 0.00009279 -3800.0212765288 -5.91E-02
7 OT DIIS 0.15E+00 1.4 0.00005170 -3800.0365134429 -1.52E-02
8 OT DIIS 0.15E+00 1.4 0.00002720 -3800.0414206549 -4.91E-03
9 OT DIIS 0.15E+00 1.4 0.00001419 -3800.0428028170 -1.38E-03
10 OT DIIS 0.15E+00 1.4 0.00000888 -3800.0431252868 -3.22E-04
11 OT DIIS 0.15E+00 1.4 0.00000463 -3800.0432755607 -1.50E-04
12 OT DIIS 0.15E+00 1.4 0.00000296 -3800.0433097367 -3.42E-05
13 OT DIIS 0.15E+00 1.4 0.00000174 -3800.0433242841 -1.45E-05
14 OT DIIS 0.15E+00 1.4 0.00000113 -3800.0433285729 -4.29E-06
15 OT DIIS 0.15E+00 1.4 0.00000081 -3800.0433301495 -1.58E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001108 -0.0000001108
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001114
Total charge density g-space grids: -0.0000001114
Overlap energy of the core charge distribution: 0.00001279687301
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2856.40218210111288
Hartree energy: 4105.11724925479575
Exchange-correlation energy: -929.08868992027033
Total energy: -3800.04333014946769
outer SCF iter = 1 RMS gradient = 0.81E-06 energy = -3800.0433301495
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.043330149467693
MD| ***************************************************************************
MD| Step number 22460
MD| Time [fs] 11230.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 44.001389 21.730847
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004333015E+04 -0.379999742651E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00235801 -3794.8768405228 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00136884 -3797.8464143725 -2.97E+00
3 OT DIIS 0.15E+00 1.4 0.00053828 -3799.4837174443 -1.64E+00
4 OT DIIS 0.15E+00 1.4 0.00030324 -3799.8184486163 -3.35E-01
5 OT DIIS 0.15E+00 1.4 0.00017623 -3799.9592703457 -1.41E-01
6 OT DIIS 0.15E+00 1.4 0.00009279 -3800.0169717124 -5.77E-02
7 OT DIIS 0.15E+00 1.4 0.00005176 -3800.0321655932 -1.52E-02
8 OT DIIS 0.15E+00 1.4 0.00002729 -3800.0370766042 -4.91E-03
9 OT DIIS 0.15E+00 1.4 0.00001408 -3800.0384756414 -1.40E-03
10 OT DIIS 0.15E+00 1.4 0.00000895 -3800.0387866614 -3.11E-04
11 OT DIIS 0.15E+00 1.4 0.00000489 -3800.0389360460 -1.49E-04
12 OT DIIS 0.15E+00 1.4 0.00000265 -3800.0389826058 -4.66E-05
13 OT DIIS 0.15E+00 1.4 0.00000176 -3800.0389936606 -1.11E-05
14 OT DIIS 0.15E+00 1.4 0.00000123 -3800.0389983151 -4.65E-06
15 OT DIIS 0.15E+00 1.4 0.00000088 -3800.0390006063 -2.29E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000397 -0.0000000397
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000403
Total charge density g-space grids: -0.0000000403
Overlap energy of the core charge distribution: 0.00001397772622
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.10464379766381
Hartree energy: 4106.75407846141752
Exchange-correlation energy: -928.42365246111603
Total energy: -3800.03900060628712
outer SCF iter = 1 RMS gradient = 0.88E-06 energy = -3800.0390006063
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.039000606287118
MD| ***************************************************************************
MD| Step number 22468
MD| Time [fs] 11234.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.242161 21.731768
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003900061E+04 -0.379999745185E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00239446 -3794.7267197850 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139519 -3797.7923919845 -3.07E+00
3 OT DIIS 0.15E+00 1.4 0.00054654 -3799.5020278096 -1.71E+00
4 OT DIIS 0.15E+00 1.4 0.00030843 -3799.8460816122 -3.44E-01
5 OT DIIS 0.15E+00 1.4 0.00017790 -3799.9927219903 -1.47E-01
6 OT DIIS 0.15E+00 1.4 0.00009227 -3800.0522481479 -5.95E-02
7 OT DIIS 0.15E+00 1.4 0.00005101 -3800.0673763004 -1.51E-02
8 OT DIIS 0.15E+00 1.4 0.00002690 -3800.0721382920 -4.76E-03
9 OT DIIS 0.15E+00 1.4 0.00001408 -3800.0734932174 -1.35E-03
10 OT DIIS 0.15E+00 1.4 0.00000858 -3800.0738260802 -3.33E-04
11 OT DIIS 0.15E+00 1.4 0.00000471 -3800.0739637060 -1.38E-04
12 OT DIIS 0.15E+00 1.4 0.00000317 -3800.0739986824 -3.50E-05
13 OT DIIS 0.15E+00 1.4 0.00000168 -3800.0740189218 -2.02E-05
14 OT DIIS 0.15E+00 1.4 0.00000118 -3800.0740234062 -4.48E-06
15 OT DIIS 0.15E+00 1.4 0.00000088 -3800.0740256152 -2.21E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999679 0.0000000321
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000315
Total charge density g-space grids: 0.0000000315
Overlap energy of the core charge distribution: 0.00001202592660
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.47268758355722
Hartree energy: 4105.73877045404515
Exchange-correlation energy: -928.81141129672039
Total energy: -3800.07402561517029
outer SCF iter = 1 RMS gradient = 0.88E-06 energy = -3800.0740256152
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.074025615170285
MD| ***************************************************************************
MD| Step number 22476
MD| Time [fs] 11238.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.750768 21.734205
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380007402562E+04 -0.379999749828E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00239934 -3794.7234054924 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139706 -3797.8011763451 -3.08E+00
3 OT DIIS 0.15E+00 1.4 0.00055017 -3799.5127910742 -1.71E+00
4 OT DIIS 0.15E+00 1.4 0.00030847 -3799.8624681291 -3.50E-01
5 OT DIIS 0.15E+00 1.4 0.00017941 -3800.0070160563 -1.45E-01
6 OT DIIS 0.15E+00 1.4 0.00009482 -3800.0662970051 -5.93E-02
7 OT DIIS 0.15E+00 1.4 0.00005195 -3800.0823192198 -1.60E-02
8 OT DIIS 0.15E+00 1.4 0.00002698 -3800.0872558976 -4.94E-03
9 OT DIIS 0.15E+00 1.4 0.00001387 -3800.0886109390 -1.36E-03
10 OT DIIS 0.15E+00 1.4 0.00000884 -3800.0889087027 -2.98E-04
11 OT DIIS 0.15E+00 1.4 0.00000472 -3800.0890552611 -1.47E-04
12 OT DIIS 0.15E+00 1.4 0.00000267 -3800.0890958996 -4.06E-05
13 OT DIIS 0.15E+00 1.4 0.00000170 -3800.0891070807 -1.12E-05
14 OT DIIS 0.15E+00 1.4 0.00000111 -3800.0891112794 -4.20E-06
15 OT DIIS 0.15E+00 1.4 0.00000080 -3800.0891128073 -1.53E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999604 0.0000000396
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000390
Total charge density g-space grids: 0.0000000390
Overlap energy of the core charge distribution: 0.00001354856351
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.41899388012098
Hartree energy: 4105.79248608840498
Exchange-correlation energy: -928.82652194239813
Total energy: -3800.08911280728626
outer SCF iter = 1 RMS gradient = 0.80E-06 energy = -3800.0891128073
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.089112807286256
MD| ***************************************************************************
MD| Step number 22484
MD| Time [fs] 11242.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.060203 21.735609
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380008911281E+04 -0.379999755357E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00237673 -3794.8646831935 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137676 -3797.8782773500 -3.01E+00
3 OT DIIS 0.15E+00 1.4 0.00054228 -3799.5303178142 -1.65E+00
4 OT DIIS 0.15E+00 1.4 0.00030310 -3799.8687736014 -3.38E-01
5 OT DIIS 0.15E+00 1.4 0.00017749 -3800.0072580330 -1.38E-01
6 OT DIIS 0.15E+00 1.4 0.00009263 -3800.0658831737 -5.86E-02
7 OT DIIS 0.15E+00 1.4 0.00005106 -3800.0811327935 -1.52E-02
8 OT DIIS 0.15E+00 1.4 0.00002687 -3800.0858947036 -4.76E-03
9 OT DIIS 0.15E+00 1.4 0.00001399 -3800.0872387688 -1.34E-03
10 OT DIIS 0.15E+00 1.4 0.00000880 -3800.0875496903 -3.11E-04
11 OT DIIS 0.15E+00 1.4 0.00000478 -3800.0876954042 -1.46E-04
12 OT DIIS 0.15E+00 1.4 0.00000288 -3800.0877361063 -4.07E-05
13 OT DIIS 0.15E+00 1.4 0.00000186 -3800.0877495035 -1.34E-05
14 OT DIIS 0.15E+00 1.4 0.00000126 -3800.0877547524 -5.25E-06
15 OT DIIS 0.15E+00 1.4 0.00000093 -3800.0877569943 -2.24E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000423 -0.0000000423
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000429
Total charge density g-space grids: -0.0000000429
Overlap energy of the core charge distribution: 0.00001375637054
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.45970501587772
Hartree energy: 4107.21164919816511
Exchange-correlation energy: -928.28504058270664
Total energy: -3800.08775699427133
outer SCF iter = 1 RMS gradient = 0.93E-06 energy = -3800.0877569943
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.087756994271331
MD| ***************************************************************************
MD| Step number 22492
MD| Time [fs] 11246.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.990147 21.738164
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380008775699E+04 -0.379999760775E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00241453 -3794.6620833229 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139945 -3797.7710940560 -3.11E+00
3 OT DIIS 0.15E+00 1.4 0.00055832 -3799.4810519017 -1.71E+00
4 OT DIIS 0.15E+00 1.4 0.00031135 -3799.8418239927 -3.61E-01
5 OT DIIS 0.15E+00 1.4 0.00018087 -3799.9894100059 -1.48E-01
6 OT DIIS 0.15E+00 1.4 0.00009521 -3800.0502303938 -6.08E-02
7 OT DIIS 0.15E+00 1.4 0.00005276 -3800.0664380166 -1.62E-02
8 OT DIIS 0.15E+00 1.4 0.00002742 -3800.0715890564 -5.15E-03
9 OT DIIS 0.15E+00 1.4 0.00001420 -3800.0729923185 -1.40E-03
10 OT DIIS 0.15E+00 1.4 0.00000882 -3800.0733167612 -3.24E-04
11 OT DIIS 0.15E+00 1.4 0.00000470 -3800.0734635685 -1.47E-04
12 OT DIIS 0.15E+00 1.4 0.00000315 -3800.0734972323 -3.37E-05
13 OT DIIS 0.15E+00 1.4 0.00000167 -3800.0735163528 -1.91E-05
14 OT DIIS 0.15E+00 1.4 0.00000111 -3800.0735205685 -4.22E-06
15 OT DIIS 0.15E+00 1.4 0.00000083 -3800.0735222517 -1.68E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000721 -0.0000000721
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000727
Total charge density g-space grids: -0.0000000727
Overlap energy of the core charge distribution: 0.00001202055336
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2856.06903444821182
Hartree energy: 4105.34522775406913
Exchange-correlation energy: -929.01371209257240
Total energy: -3800.07352225171644
outer SCF iter = 1 RMS gradient = 0.83E-06 energy = -3800.0735222517
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.073522251716440
MD| ***************************************************************************
MD| Step number 22500
MD| Time [fs] 11250.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.367452 21.739138
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380007352225E+04 -0.379999765312E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00240023 -3794.7577965752 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138801 -3797.8291668775 -3.07E+00
3 OT DIIS 0.15E+00 1.4 0.00055100 -3799.5055802443 -1.68E+00
4 OT DIIS 0.15E+00 1.4 0.00030636 -3799.8575335939 -3.52E-01
5 OT DIIS 0.15E+00 1.4 0.00017913 -3799.9993686990 -1.42E-01
6 OT DIIS 0.15E+00 1.4 0.00009537 -3800.0583838852 -5.90E-02
7 OT DIIS 0.15E+00 1.4 0.00005284 -3800.0745828216 -1.62E-02
8 OT DIIS 0.15E+00 1.4 0.00002757 -3800.0797334635 -5.15E-03
9 OT DIIS 0.15E+00 1.4 0.00001424 -3800.0811468940 -1.41E-03
10 OT DIIS 0.15E+00 1.4 0.00000897 -3800.0814657220 -3.19E-04
11 OT DIIS 0.15E+00 1.4 0.00000491 -3800.0816138826 -1.48E-04
12 OT DIIS 0.15E+00 1.4 0.00000255 -3800.0816609556 -4.71E-05
13 OT DIIS 0.15E+00 1.4 0.00000162 -3800.0816713621 -1.04E-05
14 OT DIIS 0.15E+00 1.4 0.00000109 -3800.0816750690 -3.71E-06
15 OT DIIS 0.15E+00 1.4 0.00000074 -3800.0816767737 -1.70E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001284 -0.0000001284
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001290
Total charge density g-space grids: -0.0000001290
Overlap energy of the core charge distribution: 0.00001183253817
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.07655413322755
Hartree energy: 4106.76338384838709
Exchange-correlation energy: -928.44754220592085
Total energy: -3800.08167677374558
outer SCF iter = 1 RMS gradient = 0.74E-06 energy = -3800.0816767737
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.081676773745585
MD| ***************************************************************************
MD| Step number 22508
MD| Time [fs] 11254.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.501030 21.741376
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380008167677E+04 -0.379999770311E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00230377 -3795.1349729735 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00133759 -3797.9683364822 -2.83E+00
3 OT DIIS 0.15E+00 1.4 0.00052755 -3799.5337839435 -1.57E+00
4 OT DIIS 0.15E+00 1.4 0.00029454 -3799.8556859155 -3.22E-01
5 OT DIIS 0.15E+00 1.4 0.00017003 -3799.9885790341 -1.33E-01
6 OT DIIS 0.15E+00 1.4 0.00008871 -3800.0425983777 -5.40E-02
7 OT DIIS 0.15E+00 1.4 0.00004909 -3800.0565667650 -1.40E-02
8 OT DIIS 0.15E+00 1.4 0.00002594 -3800.0609702255 -4.40E-03
9 OT DIIS 0.15E+00 1.4 0.00001364 -3800.0622203965 -1.25E-03
10 OT DIIS 0.15E+00 1.4 0.00000833 -3800.0625304615 -3.10E-04
11 OT DIIS 0.15E+00 1.4 0.00000443 -3800.0626624265 -1.32E-04
12 OT DIIS 0.15E+00 1.4 0.00000301 -3800.0626920760 -2.96E-05
13 OT DIIS 0.15E+00 1.4 0.00000158 -3800.0627097601 -1.77E-05
14 OT DIIS 0.15E+00 1.4 0.00000105 -3800.0627135666 -3.81E-06
15 OT DIIS 0.15E+00 1.4 0.00000076 -3800.0627151667 -1.60E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001134 -0.0000001134
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001140
Total charge density g-space grids: -0.0000001140
Overlap energy of the core charge distribution: 0.00001160334978
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.47282776401971
Hartree energy: 4106.48476261829910
Exchange-correlation energy: -928.54623277034761
Total energy: -3800.06271516665720
outer SCF iter = 1 RMS gradient = 0.76E-06 energy = -3800.0627151667
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.062715166657199
MD| ***************************************************************************
MD| Step number 22516
MD| Time [fs] 11258.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.798966 21.742594
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380006271517E+04 -0.379999774160E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00234814 -3794.9382411380 -3.79E+03
2 OT DIIS 0.15E+00 1.3 0.00136293 -3797.8817497491 -2.94E+00
3 OT DIIS 0.15E+00 1.4 0.00054024 -3799.5058826489 -1.62E+00
4 OT DIIS 0.15E+00 1.4 0.00030272 -3799.8442115336 -3.38E-01
5 OT DIIS 0.15E+00 1.4 0.00017513 -3799.9844792223 -1.40E-01
6 OT DIIS 0.15E+00 1.4 0.00009176 -3800.0414196048 -5.69E-02
7 OT DIIS 0.15E+00 1.4 0.00005070 -3800.0562827646 -1.49E-02
8 OT DIIS 0.15E+00 1.4 0.00002667 -3800.0609601756 -4.68E-03
9 OT DIIS 0.15E+00 1.4 0.00001389 -3800.0622789948 -1.32E-03
10 OT DIIS 0.15E+00 1.4 0.00000873 -3800.0625861038 -3.07E-04
11 OT DIIS 0.15E+00 1.4 0.00000472 -3800.0627297433 -1.44E-04
12 OT DIIS 0.15E+00 1.4 0.00000282 -3800.0627694515 -3.97E-05
13 OT DIIS 0.15E+00 1.4 0.00000184 -3800.0627819741 -1.25E-05
14 OT DIIS 0.15E+00 1.4 0.00000121 -3800.0627871334 -5.16E-06
15 OT DIIS 0.15E+00 1.4 0.00000088 -3800.0627891876 -2.05E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999431 0.0000000569
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000563
Total charge density g-space grids: 0.0000000563
Overlap energy of the core charge distribution: 0.00001271745709
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.51147054913326
Hartree energy: 4105.75517172170294
Exchange-correlation energy: -928.85535979391977
Total energy: -3800.06278918760472
outer SCF iter = 1 RMS gradient = 0.88E-06 energy = -3800.0627891876
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.062789187604722
MD| ***************************************************************************
MD| Step number 22524
MD| Time [fs] 11262.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 26.259182 21.745255
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380006278919E+04 -0.379999777993E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00247775 -3794.3803695729 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00143711 -3797.6568557906 -3.28E+00
3 OT DIIS 0.15E+00 1.4 0.00057057 -3799.4603476333 -1.80E+00
4 OT DIIS 0.15E+00 1.4 0.00032074 -3799.8364310558 -3.76E-01
5 OT DIIS 0.15E+00 1.4 0.00018965 -3799.9909415445 -1.55E-01
6 OT DIIS 0.15E+00 1.4 0.00009897 -3800.0583606423 -6.74E-02
7 OT DIIS 0.15E+00 1.4 0.00005445 -3800.0758942442 -1.75E-02
8 OT DIIS 0.15E+00 1.4 0.00002851 -3800.0813520196 -5.46E-03
9 OT DIIS 0.15E+00 1.4 0.00001471 -3800.0828678558 -1.52E-03
10 OT DIIS 0.15E+00 1.4 0.00000925 -3800.0832089658 -3.41E-04
11 OT DIIS 0.15E+00 1.4 0.00000496 -3800.0833686946 -1.60E-04
12 OT DIIS 0.15E+00 1.4 0.00000296 -3800.0834115675 -4.29E-05
13 OT DIIS 0.15E+00 1.4 0.00000181 -3800.0834257394 -1.42E-05
14 OT DIIS 0.15E+00 1.4 0.00000121 -3800.0834302875 -4.55E-06
15 OT DIIS 0.15E+00 1.4 0.00000085 -3800.0834321721 -1.88E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998467 0.0000001533
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001526
Total charge density g-space grids: 0.0000001526
Overlap energy of the core charge distribution: 0.00001188279792
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.30587557582112
Hartree energy: 4107.33258072949684
Exchange-correlation energy: -928.24781597823608
Total energy: -3800.08343217209858
outer SCF iter = 1 RMS gradient = 0.85E-06 energy = -3800.0834321721
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.083432172098583
MD| ***************************************************************************
MD| Step number 22532
MD| Time [fs] 11266.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.549750 21.746314
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380008343217E+04 -0.379999783017E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00248080 -3794.3529460780 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00143531 -3797.6323597521 -3.28E+00
3 OT DIIS 0.15E+00 1.4 0.00057377 -3799.4275527985 -1.80E+00
4 OT DIIS 0.15E+00 1.4 0.00031940 -3799.8085822605 -3.81E-01
5 OT DIIS 0.15E+00 1.4 0.00018574 -3799.9634912133 -1.55E-01
6 OT DIIS 0.15E+00 1.4 0.00009837 -3800.0273528477 -6.39E-02
7 OT DIIS 0.15E+00 1.4 0.00005448 -3800.0446802650 -1.73E-02
8 OT DIIS 0.15E+00 1.4 0.00002838 -3800.0501610474 -5.48E-03
9 OT DIIS 0.15E+00 1.4 0.00001479 -3800.0516579595 -1.50E-03
10 OT DIIS 0.15E+00 1.4 0.00000914 -3800.0520125138 -3.55E-04
11 OT DIIS 0.15E+00 1.4 0.00000484 -3800.0521713818 -1.59E-04
12 OT DIIS 0.15E+00 1.4 0.00000324 -3800.0522072119 -3.58E-05
13 OT DIIS 0.15E+00 1.4 0.00000178 -3800.0522266237 -1.94E-05
14 OT DIIS 0.15E+00 1.4 0.00000116 -3800.0522313340 -4.71E-06
15 OT DIIS 0.15E+00 1.4 0.00000084 -3800.0522331022 -1.77E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999635 0.0000000365
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000359
Total charge density g-space grids: 0.0000000359
Overlap energy of the core charge distribution: 0.00001164283805
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.44042400053058
Hartree energy: 4105.80473058578900
Exchange-correlation energy: -928.82331494933464
Total energy: -3800.05223310215479
outer SCF iter = 1 RMS gradient = 0.84E-06 energy = -3800.0522331022
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.052233102154787
MD| ***************************************************************************
MD| Step number 22540
MD| Time [fs] 11270.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 26.455081 21.749063
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005223310E+04 -0.379999786193E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00236874 -3794.9141538331 -3.79E+03
2 OT DIIS 0.15E+00 1.3 0.00136278 -3797.8987693137 -2.98E+00
3 OT DIIS 0.15E+00 1.4 0.00054081 -3799.5045521613 -1.61E+00
4 OT DIIS 0.15E+00 1.4 0.00029869 -3799.8410232669 -3.36E-01
5 OT DIIS 0.15E+00 1.4 0.00017528 -3799.9735639875 -1.33E-01
6 OT DIIS 0.15E+00 1.4 0.00009191 -3800.0299625907 -5.64E-02
7 OT DIIS 0.15E+00 1.4 0.00005053 -3800.0449452683 -1.50E-02
8 OT DIIS 0.15E+00 1.4 0.00002647 -3800.0496221173 -4.68E-03
9 OT DIIS 0.15E+00 1.4 0.00001362 -3800.0509297794 -1.31E-03
10 OT DIIS 0.15E+00 1.4 0.00000861 -3800.0512200526 -2.90E-04
11 OT DIIS 0.15E+00 1.4 0.00000474 -3800.0513572396 -1.37E-04
12 OT DIIS 0.15E+00 1.4 0.00000263 -3800.0513999318 -4.27E-05
13 OT DIIS 0.15E+00 1.4 0.00000167 -3800.0514112249 -1.13E-05
14 OT DIIS 0.15E+00 1.4 0.00000113 -3800.0514153209 -4.10E-06
15 OT DIIS 0.15E+00 1.4 0.00000080 -3800.0514170921 -1.77E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000820 -0.0000000820
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000826
Total charge density g-space grids: -0.0000000826
Overlap energy of the core charge distribution: 0.00001437036640
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.84842422443762
Hartree energy: 4106.22732044990516
Exchange-correlation energy: -928.65309175487653
Total energy: -3800.05141709214649
outer SCF iter = 1 RMS gradient = 0.80E-06 energy = -3800.0514170921
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.051417092146494
MD| ***************************************************************************
MD| Step number 22548
MD| Time [fs] 11274.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.678771 21.750184
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005141709E+04 -0.379999789304E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00233309 -3795.0349476393 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00135034 -3797.9362912605 -2.90E+00
3 OT DIIS 0.15E+00 1.4 0.00053684 -3799.5262453356 -1.59E+00
4 OT DIIS 0.15E+00 1.4 0.00029914 -3799.8598966662 -3.34E-01
5 OT DIIS 0.15E+00 1.4 0.00017175 -3799.9974606731 -1.38E-01
6 OT DIIS 0.15E+00 1.4 0.00009025 -3800.0521493232 -5.47E-02
7 OT DIIS 0.15E+00 1.5 0.00005055 -3800.0665519599 -1.44E-02
8 OT DIIS 0.15E+00 1.4 0.00002650 -3800.0712674238 -4.72E-03
9 OT DIIS 0.15E+00 1.4 0.00001380 -3800.0725823506 -1.31E-03
10 OT DIIS 0.15E+00 1.4 0.00000827 -3800.0729041007 -3.22E-04
11 OT DIIS 0.15E+00 1.4 0.00000450 -3800.0730310278 -1.27E-04
12 OT DIIS 0.15E+00 1.4 0.00000302 -3800.0730620096 -3.10E-05
13 OT DIIS 0.15E+00 1.4 0.00000148 -3800.0730801624 -1.82E-05
14 OT DIIS 0.15E+00 1.4 0.00000095 -3800.0730835764 -3.41E-06
*** SCF run converged in 14 steps ***
Electronic density on regular grids: -1780.0000001183 -0.0000001183
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001189
Total charge density g-space grids: -0.0000001189
Overlap energy of the core charge distribution: 0.00001381829429
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.42105173173104
Hartree energy: 4106.51461426014976
Exchange-correlation energy: -928.53467900454882
Total energy: -3800.07308357635065
outer SCF iter = 1 RMS gradient = 0.95E-06 energy = -3800.0730835764
outer SCF loop converged in 1 iterations or 14 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.073083576350655
MD| ***************************************************************************
MD| Step number 22556
MD| Time [fs] 11278.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.958607 21.752618
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380007308358E+04 -0.379999793653E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00239919 -3794.7171410448 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138972 -3797.7866339057 -3.07E+00
3 OT DIIS 0.15E+00 1.4 0.00055571 -3799.4714445761 -1.68E+00
4 OT DIIS 0.15E+00 1.4 0.00031063 -3799.8297052819 -3.58E-01
5 OT DIIS 0.15E+00 1.4 0.00018099 -3799.9762233685 -1.47E-01
6 OT DIIS 0.15E+00 1.4 0.00009522 -3800.0370390906 -6.08E-02
7 OT DIIS 0.15E+00 1.4 0.00005253 -3800.0531856533 -1.61E-02
8 OT DIIS 0.15E+00 1.4 0.00002738 -3800.0582633473 -5.08E-03
9 OT DIIS 0.15E+00 1.4 0.00001419 -3800.0596540262 -1.39E-03
10 OT DIIS 0.15E+00 1.4 0.00000891 -3800.0599713448 -3.17E-04
11 OT DIIS 0.15E+00 1.4 0.00000478 -3800.0601197677 -1.48E-04
12 OT DIIS 0.15E+00 1.4 0.00000285 -3800.0601599680 -4.02E-05
13 OT DIIS 0.15E+00 1.4 0.00000180 -3800.0601728422 -1.29E-05
14 OT DIIS 0.15E+00 1.4 0.00000119 -3800.0601775238 -4.68E-06
15 OT DIIS 0.15E+00 1.4 0.00000085 -3800.0601793837 -1.86E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999966 0.0000000034
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000027
Total charge density g-space grids: 0.0000000027
Overlap energy of the core charge distribution: 0.00001267755996
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.26572849913009
Hartree energy: 4105.94291489646457
Exchange-correlation energy: -928.79475107482824
Total energy: -3800.06017938365221
outer SCF iter = 1 RMS gradient = 0.85E-06 energy = -3800.0601793837
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.060179383652212
MD| ***************************************************************************
MD| Step number 22564
MD| Time [fs] 11282.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.601608 21.753682
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380006017938E+04 -0.379999797237E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00238856 -3794.7670801921 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138361 -3797.8102514270 -3.04E+00
3 OT DIIS 0.15E+00 1.4 0.00055034 -3799.4795108094 -1.67E+00
4 OT DIIS 0.15E+00 1.4 0.00030850 -3799.8296594177 -3.50E-01
5 OT DIIS 0.15E+00 1.4 0.00018166 -3799.9726103288 -1.43E-01
6 OT DIIS 0.15E+00 1.4 0.00009492 -3800.0340928520 -6.15E-02
7 OT DIIS 0.15E+00 1.4 0.00005199 -3800.0501737972 -1.61E-02
8 OT DIIS 0.15E+00 1.4 0.00002720 -3800.0551299326 -4.96E-03
9 OT DIIS 0.15E+00 1.4 0.00001408 -3800.0565065267 -1.38E-03
10 OT DIIS 0.15E+00 1.4 0.00000888 -3800.0568182285 -3.12E-04
11 OT DIIS 0.15E+00 1.4 0.00000484 -3800.0569653973 -1.47E-04
12 OT DIIS 0.15E+00 1.4 0.00000283 -3800.0570080239 -4.26E-05
13 OT DIIS 0.15E+00 1.4 0.00000180 -3800.0570210804 -1.31E-05
14 OT DIIS 0.15E+00 1.4 0.00000124 -3800.0570257972 -4.72E-06
15 OT DIIS 0.15E+00 1.4 0.00000090 -3800.0570280092 -2.21E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000567 -0.0000000567
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000574
Total charge density g-space grids: -0.0000000574
Overlap energy of the core charge distribution: 0.00001409687364
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.35383101157322
Hartree energy: 4106.60845602710924
Exchange-correlation energy: -928.54524476272991
Total energy: -3800.05702800915287
outer SCF iter = 1 RMS gradient = 0.90E-06 energy = -3800.0570280092
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.057028009152873
MD| ***************************************************************************
MD| Step number 22572
MD| Time [fs] 11286.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 26.105050 21.756176
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005702801E+04 -0.379999800621E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00236944 -3794.8482024230 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137157 -3797.8418225121 -2.99E+00
3 OT DIIS 0.15E+00 1.4 0.00054324 -3799.4811518425 -1.64E+00
4 OT DIIS 0.15E+00 1.4 0.00030278 -3799.8220670351 -3.41E-01
5 OT DIIS 0.15E+00 1.4 0.00017652 -3799.9602524531 -1.38E-01
6 OT DIIS 0.15E+00 1.4 0.00009341 -3800.0174547443 -5.72E-02
7 OT DIIS 0.15E+00 1.4 0.00005151 -3800.0329691924 -1.55E-02
8 OT DIIS 0.15E+00 1.4 0.00002694 -3800.0378278295 -4.86E-03
9 OT DIIS 0.15E+00 1.4 0.00001404 -3800.0391775666 -1.35E-03
10 OT DIIS 0.15E+00 1.4 0.00000875 -3800.0394942782 -3.17E-04
11 OT DIIS 0.15E+00 1.4 0.00000472 -3800.0396385944 -1.44E-04
12 OT DIIS 0.15E+00 1.4 0.00000300 -3800.0396757804 -3.72E-05
13 OT DIIS 0.15E+00 1.4 0.00000184 -3800.0396911235 -1.53E-05
14 OT DIIS 0.15E+00 1.4 0.00000121 -3800.0396963024 -5.18E-06
15 OT DIIS 0.15E+00 1.4 0.00000089 -3800.0396982431 -1.94E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999573 0.0000000427
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000420
Total charge density g-space grids: 0.0000000420
Overlap energy of the core charge distribution: 0.00001402576261
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.91912921913172
Hartree energy: 4106.19070690198168
Exchange-correlation energy: -928.67546400803178
Total energy: -3800.03969824313299
outer SCF iter = 1 RMS gradient = 0.89E-06 energy = -3800.0396982431
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.039698243132989
MD| ***************************************************************************
MD| Step number 22580
MD| Time [fs] 11290.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.558019 21.757204
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003969824E+04 -0.379999802999E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00245395 -3794.4885280176 -3.79E+03
2 OT DIIS 0.15E+00 1.3 0.00141912 -3797.6978036765 -3.21E+00
3 OT DIIS 0.15E+00 1.4 0.00056508 -3799.4508356793 -1.75E+00
4 OT DIIS 0.15E+00 1.4 0.00031581 -3799.8194447803 -3.69E-01
5 OT DIIS 0.15E+00 1.4 0.00018579 -3799.9688744253 -1.49E-01
6 OT DIIS 0.15E+00 1.4 0.00009672 -3800.0331961886 -6.43E-02
7 OT DIIS 0.15E+00 1.4 0.00005294 -3800.0499384161 -1.67E-02
8 OT DIIS 0.15E+00 1.4 0.00002762 -3800.0550945604 -5.16E-03
9 OT DIIS 0.15E+00 1.4 0.00001429 -3800.0565168620 -1.42E-03
10 OT DIIS 0.15E+00 1.4 0.00000893 -3800.0568411214 -3.24E-04
11 OT DIIS 0.15E+00 1.4 0.00000477 -3800.0569905377 -1.49E-04
12 OT DIIS 0.15E+00 1.4 0.00000306 -3800.0570274159 -3.69E-05
13 OT DIIS 0.15E+00 1.4 0.00000173 -3800.0570443241 -1.69E-05
14 OT DIIS 0.15E+00 1.4 0.00000118 -3800.0570485204 -4.20E-06
15 OT DIIS 0.15E+00 1.4 0.00000086 -3800.0570503363 -1.82E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999639 0.0000000361
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000355
Total charge density g-space grids: 0.0000000355
Overlap energy of the core charge distribution: 0.00001378463613
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.90138640336136
Hartree energy: 4106.19349795811740
Exchange-correlation energy: -928.67786410047529
Total energy: -3800.05705033633831
outer SCF iter = 1 RMS gradient = 0.86E-06 energy = -3800.0570503363
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.057050336338307
MD| ***************************************************************************
MD| Step number 22588
MD| Time [fs] 11294.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 26.583797 21.759945
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005705034E+04 -0.379999806351E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00246592 -3794.4357225503 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142649 -3797.6758686947 -3.24E+00
3 OT DIIS 0.15E+00 1.4 0.00056969 -3799.4486864850 -1.77E+00
4 OT DIIS 0.15E+00 1.4 0.00031942 -3799.8237785634 -3.75E-01
5 OT DIIS 0.15E+00 1.4 0.00018560 -3799.9796144818 -1.56E-01
6 OT DIIS 0.15E+00 1.4 0.00009742 -3800.0440184356 -6.44E-02
7 OT DIIS 0.15E+00 1.4 0.00005400 -3800.0610085776 -1.70E-02
8 OT DIIS 0.15E+00 1.4 0.00002827 -3800.0663970466 -5.39E-03
9 OT DIIS 0.15E+00 1.4 0.00001480 -3800.0678845183 -1.49E-03
10 OT DIIS 0.15E+00 1.4 0.00000896 -3800.0682481479 -3.64E-04
11 OT DIIS 0.15E+00 1.4 0.00000478 -3800.0683988156 -1.51E-04
12 OT DIIS 0.15E+00 1.4 0.00000318 -3800.0684337882 -3.50E-05
13 OT DIIS 0.15E+00 1.4 0.00000162 -3800.0684530777 -1.93E-05
14 OT DIIS 0.15E+00 1.4 0.00000106 -3800.0684568977 -3.82E-06
15 OT DIIS 0.15E+00 1.4 0.00000075 -3800.0684584008 -1.50E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999561 0.0000000439
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000432
Total charge density g-space grids: 0.0000000432
Overlap energy of the core charge distribution: 0.00001197409352
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.21802602688422
Hartree energy: 4106.68408117870058
Exchange-correlation energy: -928.49649319848209
Total energy: -3800.06845840078131
outer SCF iter = 1 RMS gradient = 0.75E-06 energy = -3800.0684584008
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.068458400781310
MD| ***************************************************************************
MD| Step number 22596
MD| Time [fs] 11298.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.369448 21.760854
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380006845840E+04 -0.379999810330E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00239172 -3794.7525066236 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138210 -3797.8000590140 -3.05E+00
3 OT DIIS 0.15E+00 1.4 0.00055158 -3799.4610497799 -1.66E+00
4 OT DIIS 0.15E+00 1.4 0.00030843 -3799.8121350076 -3.51E-01
5 OT DIIS 0.15E+00 1.4 0.00018063 -3799.9552467973 -1.43E-01
6 OT DIIS 0.15E+00 1.4 0.00009573 -3800.0153823221 -6.01E-02
7 OT DIIS 0.15E+00 1.4 0.00005310 -3800.0317053536 -1.63E-02
8 OT DIIS 0.15E+00 1.4 0.00002770 -3800.0369099600 -5.20E-03
9 OT DIIS 0.15E+00 1.4 0.00001429 -3800.0383391646 -1.43E-03
10 OT DIIS 0.15E+00 1.4 0.00000888 -3800.0386626990 -3.24E-04
11 OT DIIS 0.15E+00 1.4 0.00000480 -3800.0388082172 -1.46E-04
12 OT DIIS 0.15E+00 1.4 0.00000279 -3800.0388492080 -4.10E-05
13 OT DIIS 0.15E+00 1.4 0.00000178 -3800.0388613202 -1.21E-05
14 OT DIIS 0.15E+00 1.4 0.00000114 -3800.0388659209 -4.60E-06
15 OT DIIS 0.15E+00 1.4 0.00000080 -3800.0388675745 -1.65E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999340 0.0000000660
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000654
Total charge density g-space grids: 0.0000000654
Overlap energy of the core charge distribution: 0.00001074361133
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.09848406706806
Hartree energy: 4106.80545324815830
Exchange-correlation energy: -928.46873125140928
Total energy: -3800.03886757454939
outer SCF iter = 1 RMS gradient = 0.80E-06 energy = -3800.0388675745
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.038867574549386
MD| ***************************************************************************
MD| Step number 22604
MD| Time [fs] 11302.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.696446 21.763069
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003886757E+04 -0.379999812624E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00236377 -3794.8682015622 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00136816 -3797.8473199857 -2.98E+00
3 OT DIIS 0.15E+00 1.4 0.00054317 -3799.4777247283 -1.63E+00
4 OT DIIS 0.15E+00 1.4 0.00030517 -3799.8177874774 -3.40E-01
5 OT DIIS 0.15E+00 1.4 0.00017849 -3799.9587755967 -1.41E-01
6 OT DIIS 0.15E+00 1.4 0.00009332 -3800.0181428291 -5.94E-02
7 OT DIIS 0.15E+00 1.4 0.00005128 -3800.0336725860 -1.55E-02
8 OT DIIS 0.15E+00 1.4 0.00002684 -3800.0384881960 -4.82E-03
9 OT DIIS 0.15E+00 1.4 0.00001392 -3800.0398314238 -1.34E-03
10 OT DIIS 0.15E+00 1.4 0.00000884 -3800.0401359208 -3.04E-04
11 OT DIIS 0.15E+00 1.4 0.00000483 -3800.0402832583 -1.47E-04
12 OT DIIS 0.15E+00 1.4 0.00000299 -3800.0403242215 -4.10E-05
13 OT DIIS 0.15E+00 1.4 0.00000191 -3800.0403392747 -1.51E-05
14 OT DIIS 0.15E+00 1.4 0.00000132 -3800.0403448574 -5.58E-06
15 OT DIIS 0.15E+00 1.4 0.00000099 -3800.0403473142 -2.46E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000860 -0.0000000860
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000867
Total charge density g-space grids: -0.0000000867
Overlap energy of the core charge distribution: 0.00001352027187
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.82770327205753
Hartree energy: 4106.27950048944513
Exchange-correlation energy: -928.67348021403950
Total energy: -3800.04034731424281
outer SCF iter = 1 RMS gradient = 0.99E-06 energy = -3800.0403473142
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.040347314242808
MD| ***************************************************************************
MD| Step number 22612
MD| Time [fs] 11306.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.312556 21.763937
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004034731E+04 -0.379999814989E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00244897 -3794.5121442118 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141691 -3797.7101243261 -3.20E+00
3 OT DIIS 0.15E+00 1.4 0.00055914 -3799.4575895540 -1.75E+00
4 OT DIIS 0.15E+00 1.4 0.00031339 -3799.8175278063 -3.60E-01
5 OT DIIS 0.15E+00 1.4 0.00018380 -3799.9657374073 -1.48E-01
6 OT DIIS 0.15E+00 1.4 0.00009702 -3800.0282948079 -6.26E-02
7 OT DIIS 0.15E+00 1.4 0.00005348 -3800.0451382226 -1.68E-02
8 OT DIIS 0.15E+00 1.4 0.00002795 -3800.0504104242 -5.27E-03
9 OT DIIS 0.15E+00 1.4 0.00001465 -3800.0518699630 -1.46E-03
10 OT DIIS 0.15E+00 1.4 0.00000937 -3800.0522105353 -3.41E-04
11 OT DIIS 0.15E+00 1.4 0.00000521 -3800.0523784057 -1.68E-04
12 OT DIIS 0.15E+00 1.4 0.00000321 -3800.0524285673 -5.02E-05
13 OT DIIS 0.15E+00 1.4 0.00000215 -3800.0524462304 -1.77E-05
14 OT DIIS 0.15E+00 1.4 0.00000152 -3800.0524538486 -7.62E-06
15 OT DIIS 0.15E+00 1.4 0.00000115 -3800.0524574354 -3.59E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000000955 -0.0000000955
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000962
Total charge density g-space grids: -0.0000000962
Overlap energy of the core charge distribution: 0.00001140322365
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.09135640494014
Hartree energy: 4106.77532828924359
Exchange-correlation energy: -928.44506915085992
Total energy: -3800.05245743543128
outer SCF iter = 1 RMS gradient = 0.12E-05 energy = -3800.0524574354
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000082 -3800.0524601239 -2.69E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000000955 -0.0000000955
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000962
Total charge density g-space grids: -0.0000000962
Overlap energy of the core charge distribution: 0.00001140322365
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.09171827672708
Hartree energy: 4106.77504006712024
Exchange-correlation energy: -928.44514548900383
Total energy: -3800.05246012391217
outer SCF iter = 2 RMS gradient = 0.82E-06 energy = -3800.0524601239
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.052460123912169
MD| ***************************************************************************
MD| Step number 22620
MD| Time [fs] 11310.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 28.536108 21.767714
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005246012E+04 -0.379999818018E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00248939 -3794.3327638687 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00144155 -3797.6375119558 -3.30E+00
3 OT DIIS 0.15E+00 1.4 0.00057182 -3799.4491778113 -1.81E+00
4 OT DIIS 0.15E+00 1.4 0.00031994 -3799.8263845666 -3.77E-01
5 OT DIIS 0.15E+00 1.4 0.00018917 -3799.9795337253 -1.53E-01
6 OT DIIS 0.15E+00 1.4 0.00009883 -3800.0464826667 -6.69E-02
7 OT DIIS 0.15E+00 1.4 0.00005397 -3800.0640688899 -1.76E-02
8 OT DIIS 0.15E+00 1.4 0.00002808 -3800.0694469224 -5.38E-03
9 OT DIIS 0.15E+00 1.4 0.00001456 -3800.0709189332 -1.47E-03
10 OT DIIS 0.15E+00 1.4 0.00000920 -3800.0712542898 -3.35E-04
11 OT DIIS 0.15E+00 1.4 0.00000492 -3800.0714145682 -1.60E-04
12 OT DIIS 0.15E+00 1.4 0.00000317 -3800.0714539640 -3.94E-05
13 OT DIIS 0.15E+00 1.4 0.00000178 -3800.0714724530 -1.85E-05
14 OT DIIS 0.15E+00 1.4 0.00000122 -3800.0714769250 -4.47E-06
15 OT DIIS 0.15E+00 1.4 0.00000089 -3800.0714789071 -1.98E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000485 -0.0000000485
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000491
Total charge density g-space grids: -0.0000000491
Overlap energy of the core charge distribution: 0.00001123003272
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.65874384731069
Hartree energy: 4106.34501709826782
Exchange-correlation energy: -928.60116670069851
Total energy: -3800.07147890706528
outer SCF iter = 1 RMS gradient = 0.89E-06 energy = -3800.0714789071
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.071478907065284
MD| ***************************************************************************
MD| Step number 22628
MD| Time [fs] 11314.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.046658 21.768980
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380007147891E+04 -0.379999822088E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00240516 -3794.7129239198 -3.79E+03
2 OT DIIS 0.15E+00 1.3 0.00139225 -3797.7978118584 -3.08E+00
3 OT DIIS 0.15E+00 1.4 0.00055211 -3799.4871038388 -1.69E+00
4 OT DIIS 0.15E+00 1.4 0.00030780 -3799.8406803644 -3.54E-01
5 OT DIIS 0.15E+00 1.4 0.00017980 -3799.9845344116 -1.44E-01
6 OT DIIS 0.15E+00 1.4 0.00009512 -3800.0445163116 -6.00E-02
7 OT DIIS 0.15E+00 1.4 0.00005253 -3800.0607008162 -1.62E-02
8 OT DIIS 0.15E+00 1.4 0.00002734 -3800.0657902869 -5.09E-03
9 OT DIIS 0.15E+00 1.4 0.00001409 -3800.0671848809 -1.39E-03
10 OT DIIS 0.15E+00 1.4 0.00000889 -3800.0674951526 -3.10E-04
11 OT DIIS 0.15E+00 1.4 0.00000477 -3800.0676428795 -1.48E-04
12 OT DIIS 0.15E+00 1.4 0.00000278 -3800.0676834637 -4.06E-05
13 OT DIIS 0.15E+00 1.4 0.00000176 -3800.0676955791 -1.21E-05
14 OT DIIS 0.15E+00 1.4 0.00000113 -3800.0677000838 -4.50E-06
15 OT DIIS 0.15E+00 1.4 0.00000081 -3800.0677016686 -1.58E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999232 0.0000000768
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000762
Total charge density g-space grids: 0.0000000762
Overlap energy of the core charge distribution: 0.00001378209375
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.44290567703956
Hartree energy: 4106.51831265664441
Exchange-correlation energy: -928.55484940239842
Total energy: -3800.06770166859906
outer SCF iter = 1 RMS gradient = 0.81E-06 energy = -3800.0677016686
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.067701668599057
MD| ***************************************************************************
MD| Step number 22636
MD| Time [fs] 11318.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 27.447339 21.772119
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380006770167E+04 -0.379999825929E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00234976 -3794.9324144459 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00136124 -3797.8773545695 -2.94E+00
3 OT DIIS 0.15E+00 1.4 0.00054038 -3799.4943811930 -1.62E+00
4 OT DIIS 0.15E+00 1.4 0.00030237 -3799.8328623773 -3.38E-01
5 OT DIIS 0.15E+00 1.4 0.00017518 -3799.9726808453 -1.40E-01
6 OT DIIS 0.15E+00 1.4 0.00009240 -3800.0296432187 -5.70E-02
7 OT DIIS 0.15E+00 1.4 0.00005123 -3800.0448490311 -1.52E-02
8 OT DIIS 0.15E+00 1.4 0.00002662 -3800.0497140793 -4.87E-03
9 OT DIIS 0.15E+00 1.4 0.00001362 -3800.0510442952 -1.33E-03
10 OT DIIS 0.15E+00 1.4 0.00000861 -3800.0513344434 -2.90E-04
11 OT DIIS 0.15E+00 1.4 0.00000457 -3800.0514740344 -1.40E-04
12 OT DIIS 0.15E+00 1.4 0.00000292 -3800.0515078498 -3.38E-05
13 OT DIIS 0.15E+00 1.4 0.00000168 -3800.0515228719 -1.50E-05
14 OT DIIS 0.15E+00 1.4 0.00000113 -3800.0515268465 -3.97E-06
15 OT DIIS 0.15E+00 1.4 0.00000083 -3800.0515284584 -1.61E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999777 0.0000000223
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000217
Total charge density g-space grids: 0.0000000217
Overlap energy of the core charge distribution: 0.00001374295756
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.47291576865882
Hartree energy: 4106.51937527107657
Exchange-correlation energy: -928.56974885911723
Total energy: -3800.05152845840212
outer SCF iter = 1 RMS gradient = 0.83E-06 energy = -3800.0515284584
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.051528458402117
MD| ***************************************************************************
MD| Step number 22644
MD| Time [fs] 11322.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.521677 21.773081
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005152846E+04 -0.379999828861E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00241534 -3794.6327046260 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140086 -3797.7460608811 -3.11E+00
3 OT DIIS 0.15E+00 1.4 0.00055368 -3799.4595555898 -1.71E+00
4 OT DIIS 0.15E+00 2.9 0.00031009 -3799.8135570257 -3.54E-01
5 OT DIIS 0.15E+00 1.4 0.00017994 -3799.9601956266 -1.47E-01
6 OT DIIS 0.15E+00 1.4 0.00009442 -3800.0203747035 -6.02E-02
7 OT DIIS 0.15E+00 1.4 0.00005216 -3800.0362659026 -1.59E-02
8 OT DIIS 0.15E+00 1.4 0.00002725 -3800.0412745144 -5.01E-03
9 OT DIIS 0.15E+00 1.4 0.00001414 -3800.0426646438 -1.39E-03
10 OT DIIS 0.15E+00 1.4 0.00000894 -3800.0429804940 -3.16E-04
11 OT DIIS 0.15E+00 1.4 0.00000476 -3800.0431320899 -1.52E-04
12 OT DIIS 0.15E+00 1.4 0.00000301 -3800.0431696850 -3.76E-05
13 OT DIIS 0.15E+00 1.4 0.00000181 -3800.0431850588 -1.54E-05
14 OT DIIS 0.15E+00 1.4 0.00000119 -3800.0431898238 -4.77E-06
15 OT DIIS 0.15E+00 1.4 0.00000087 -3800.0431916177 -1.79E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999642 0.0000000358
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000352
Total charge density g-space grids: 0.0000000352
Overlap energy of the core charge distribution: 0.00001394667190
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.67784867887349
Hartree energy: 4106.38192842090939
Exchange-correlation energy: -928.62889828214941
Total energy: -3800.04319161767262
outer SCF iter = 1 RMS gradient = 0.87E-06 energy = -3800.0431916177
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.043191617672619
MD| ***************************************************************************
MD| Step number 22652
MD| Time [fs] 11326.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 26.918283 21.775901
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004319162E+04 -0.379999831321E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00252468 -3794.1439616717 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00146045 -3797.5420485666 -3.40E+00
3 OT DIIS 0.15E+00 1.4 0.00057729 -3799.3982966688 -1.86E+00
4 OT DIIS 0.15E+00 1.4 0.00032347 -3799.7814398920 -3.83E-01
5 OT DIIS 0.15E+00 1.4 0.00019015 -3799.9384770843 -1.57E-01
6 OT DIIS 0.15E+00 1.4 0.00009991 -3800.0056162300 -6.71E-02
7 OT DIIS 0.15E+00 1.4 0.00005488 -3800.0235085432 -1.79E-02
8 OT DIIS 0.15E+00 1.4 0.00002851 -3800.0290869887 -5.58E-03
9 OT DIIS 0.15E+00 1.4 0.00001476 -3800.0306099339 -1.52E-03
10 OT DIIS 0.15E+00 1.4 0.00000938 -3800.0309523402 -3.42E-04
11 OT DIIS 0.15E+00 1.4 0.00000499 -3800.0311189630 -1.67E-04
12 OT DIIS 0.15E+00 1.4 0.00000308 -3800.0311611892 -4.22E-05
13 OT DIIS 0.15E+00 1.4 0.00000180 -3800.0311775793 -1.64E-05
14 OT DIIS 0.15E+00 1.4 0.00000122 -3800.0311820761 -4.50E-06
15 OT DIIS 0.15E+00 1.4 0.00000088 -3800.0311839560 -1.88E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000542 -0.0000000542
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000548
Total charge density g-space grids: -0.0000000548
Overlap energy of the core charge distribution: 0.00001194816869
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.29610591975052
Hartree energy: 4106.66048859968214
Exchange-correlation energy: -928.51370604157933
Total energy: -3800.03118395595629
outer SCF iter = 1 RMS gradient = 0.88E-06 energy = -3800.0311839560
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.031183955956294
MD| ***************************************************************************
MD| Step number 22660
MD| Time [fs] 11330.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.411243 21.776793
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003118396E+04 -0.379999833115E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00252036 -3794.1853652672 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00145953 -3797.5732232655 -3.39E+00
3 OT DIIS 0.15E+00 1.4 0.00057804 -3799.4295946278 -1.86E+00
4 OT DIIS 0.15E+00 1.4 0.00032256 -3799.8154277876 -3.86E-01
5 OT DIIS 0.15E+00 1.4 0.00018868 -3799.9725961850 -1.57E-01
6 OT DIIS 0.15E+00 1.4 0.00009940 -3800.0385877143 -6.60E-02
7 OT DIIS 0.15E+00 1.4 0.00005465 -3800.0562561846 -1.77E-02
8 OT DIIS 0.15E+00 1.4 0.00002851 -3800.0617505379 -5.49E-03
9 OT DIIS 0.15E+00 1.4 0.00001483 -3800.0632671793 -1.52E-03
10 OT DIIS 0.15E+00 1.4 0.00000939 -3800.0636146645 -3.47E-04
11 OT DIIS 0.15E+00 1.4 0.00000506 -3800.0637809035 -1.66E-04
12 OT DIIS 0.15E+00 1.4 0.00000299 -3800.0638267796 -4.59E-05
13 OT DIIS 0.15E+00 1.4 0.00000189 -3800.0638412084 -1.44E-05
14 OT DIIS 0.15E+00 1.4 0.00000123 -3800.0638464641 -5.26E-06
15 OT DIIS 0.15E+00 1.4 0.00000089 -3800.0638483861 -1.92E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999646 0.0000000354
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000348
Total charge density g-space grids: 0.0000000348
Overlap energy of the core charge distribution: 0.00001192384386
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.73486351502152
Hartree energy: 4106.31352312723993
Exchange-correlation energy: -928.63816257020949
Total energy: -3800.06384838608392
outer SCF iter = 1 RMS gradient = 0.89E-06 energy = -3800.0638483861
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.063848386083919
MD| ***************************************************************************
MD| Step number 22668
MD| Time [fs] 11334.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 29.386207 21.780926
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380006384839E+04 -0.379999836673E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00241355 -3794.6948967216 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139528 -3797.7998620147 -3.10E+00
3 OT DIIS 0.15E+00 1.4 0.00055134 -3799.4931682542 -1.69E+00
4 OT DIIS 0.15E+00 1.4 0.00030780 -3799.8437075612 -3.51E-01
5 OT DIIS 0.15E+00 1.4 0.00017995 -3799.9868118590 -1.43E-01
6 OT DIIS 0.15E+00 1.4 0.00009445 -3800.0469074131 -6.01E-02
7 OT DIIS 0.15E+00 1.4 0.00005206 -3800.0627635740 -1.59E-02
8 OT DIIS 0.15E+00 1.4 0.00002719 -3800.0677418249 -4.98E-03
9 OT DIIS 0.15E+00 1.4 0.00001400 -3800.0691260588 -1.38E-03
10 OT DIIS 0.15E+00 1.4 0.00000895 -3800.0694310822 -3.05E-04
11 OT DIIS 0.15E+00 1.4 0.00000487 -3800.0695820077 -1.51E-04
12 OT DIIS 0.15E+00 1.4 0.00000286 -3800.0696253482 -4.33E-05
13 OT DIIS 0.15E+00 1.4 0.00000185 -3800.0696387118 -1.34E-05
14 OT DIIS 0.15E+00 1.4 0.00000126 -3800.0696438089 -5.10E-06
15 OT DIIS 0.15E+00 1.4 0.00000093 -3800.0696460237 -2.21E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001033 -0.0000001033
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001039
Total charge density g-space grids: -0.0000001039
Overlap energy of the core charge distribution: 0.00001405598395
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.87198458586863
Hartree energy: 4106.93967008862273
Exchange-correlation energy: -928.40723037224416
Total energy: -3800.06964602374683
outer SCF iter = 1 RMS gradient = 0.93E-06 energy = -3800.0696460237
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.069646023746827
MD| ***************************************************************************
MD| Step number 22676
MD| Time [fs] 11338.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.512269 21.781863
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380006964602E+04 -0.379999840528E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00234410 -3794.9519745302 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00136096 -3797.8861367609 -2.93E+00
3 OT DIIS 0.15E+00 1.4 0.00053572 -3799.5058995232 -1.62E+00
4 OT DIIS 0.15E+00 1.4 0.00029992 -3799.8378955082 -3.32E-01
5 OT DIIS 0.15E+00 1.4 0.00017386 -3799.9754365991 -1.38E-01
6 OT DIIS 0.15E+00 1.4 0.00009119 -3800.0316985399 -5.63E-02
7 OT DIIS 0.15E+00 1.4 0.00005043 -3800.0464417599 -1.47E-02
8 OT DIIS 0.15E+00 1.4 0.00002657 -3800.0510864733 -4.64E-03
9 OT DIIS 0.15E+00 1.4 0.00001380 -3800.0524033795 -1.32E-03
10 OT DIIS 0.15E+00 1.4 0.00000867 -3800.0527068500 -3.03E-04
11 OT DIIS 0.15E+00 1.4 0.00000466 -3800.0528491679 -1.42E-04
12 OT DIIS 0.15E+00 1.4 0.00000294 -3800.0528858225 -3.67E-05
13 OT DIIS 0.15E+00 1.4 0.00000185 -3800.0529002627 -1.44E-05
14 OT DIIS 0.15E+00 1.4 0.00000123 -3800.0529054240 -5.16E-06
15 OT DIIS 0.15E+00 1.4 0.00000091 -3800.0529074953 -2.07E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001723 -0.0000001723
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001729
Total charge density g-space grids: -0.0000001729
Overlap energy of the core charge distribution: 0.00001121185995
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.10984260169744
Hartree energy: 4106.77535520130186
Exchange-correlation energy: -928.46403212816335
Total energy: -3800.05290749528194
outer SCF iter = 1 RMS gradient = 0.91E-06 energy = -3800.0529074953
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.052907495281943
MD| ***************************************************************************
MD| Step number 22684
MD| Time [fs] 11342.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 35.186535 21.789081
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005290750E+04 -0.379999843463E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243353 -3794.5651954259 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141277 -3797.7271653845 -3.16E+00
3 OT DIIS 0.15E+00 1.4 0.00055693 -3799.4720938195 -1.74E+00
4 OT DIIS 0.15E+00 1.4 0.00031167 -3799.8307788019 -3.59E-01
5 OT DIIS 0.15E+00 1.4 0.00018121 -3799.9791284688 -1.48E-01
6 OT DIIS 0.15E+00 1.4 0.00009506 -3800.0404250829 -6.13E-02
7 OT DIIS 0.15E+00 1.4 0.00005233 -3800.0565850118 -1.62E-02
8 OT DIIS 0.15E+00 1.4 0.00002727 -3800.0616284462 -5.04E-03
9 OT DIIS 0.15E+00 1.4 0.00001412 -3800.0630186852 -1.39E-03
10 OT DIIS 0.15E+00 1.4 0.00000901 -3800.0633301770 -3.11E-04
11 OT DIIS 0.15E+00 1.4 0.00000478 -3800.0634851858 -1.55E-04
12 OT DIIS 0.15E+00 1.4 0.00000305 -3800.0635227392 -3.76E-05
13 OT DIIS 0.15E+00 1.4 0.00000180 -3800.0635389822 -1.62E-05
14 OT DIIS 0.15E+00 1.4 0.00000121 -3800.0635437183 -4.74E-06
15 OT DIIS 0.15E+00 1.4 0.00000090 -3800.0635456148 -1.90E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998177 0.0000001823
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001817
Total charge density g-space grids: 0.0000001817
Overlap energy of the core charge distribution: 0.00001126572631
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.17862478738061
Hartree energy: 4106.71168170205419
Exchange-correlation energy: -928.47977898796967
Total energy: -3800.06354561478565
outer SCF iter = 1 RMS gradient = 0.90E-06 energy = -3800.0635456148
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.063545614785653
MD| ***************************************************************************
MD| Step number 22692
MD| Time [fs] 11346.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.362278 21.789925
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380006354561E+04 -0.379999846955E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00255742 -3793.9802013894 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00148166 -3797.4696102803 -3.49E+00
3 OT DIIS 0.15E+00 1.4 0.00058592 -3799.3833497153 -1.91E+00
4 OT DIIS 0.15E+00 1.4 0.00032807 -3799.7789803818 -3.96E-01
5 OT DIIS 0.15E+00 1.4 0.00019507 -3799.9390815900 -1.60E-01
6 OT DIIS 0.15E+00 1.4 0.00010265 -3800.0098916559 -7.08E-02
7 OT DIIS 0.15E+00 1.4 0.00005587 -3800.0289281603 -1.90E-02
8 OT DIIS 0.15E+00 1.4 0.00002897 -3800.0347052098 -5.78E-03
9 OT DIIS 0.15E+00 1.4 0.00001506 -3800.0362707928 -1.57E-03
10 OT DIIS 0.15E+00 1.4 0.00000960 -3800.0366270912 -3.56E-04
11 OT DIIS 0.15E+00 1.4 0.00000518 -3800.0368014576 -1.74E-04
12 OT DIIS 0.15E+00 1.4 0.00000304 -3800.0368503450 -4.89E-05
13 OT DIIS 0.15E+00 1.4 0.00000190 -3800.0368657594 -1.54E-05
14 OT DIIS 0.15E+00 1.4 0.00000130 -3800.0368708955 -5.14E-06
15 OT DIIS 0.15E+00 1.4 0.00000094 -3800.0368732282 -2.33E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998118 0.0000001882
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001876
Total charge density g-space grids: 0.0000001876
Overlap energy of the core charge distribution: 0.00001245470148
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.03914864670605
Hartree energy: 4106.82441624080457
Exchange-correlation energy: -928.42636618840356
Total energy: -3800.03687322816859
outer SCF iter = 1 RMS gradient = 0.94E-06 energy = -3800.0368732282
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.036873228168588
MD| ***************************************************************************
MD| Step number 22700
MD| Time [fs] 11350.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 26.204800 21.792282
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003687323E+04 -0.379999849005E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00250449 -3794.1884794094 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00145412 -3797.5372556729 -3.35E+00
3 OT DIIS 0.15E+00 1.4 0.00057617 -3799.3864360479 -1.85E+00
4 OT DIIS 0.15E+00 1.4 0.00032232 -3799.7711445903 -3.85E-01
5 OT DIIS 0.15E+00 1.4 0.00018806 -3799.9292933904 -1.58E-01
6 OT DIIS 0.15E+00 1.4 0.00009913 -3799.9951459980 -6.59E-02
7 OT DIIS 0.15E+00 1.4 0.00005444 -3800.0127843870 -1.76E-02
8 OT DIIS 0.15E+00 1.4 0.00002831 -3800.0182433475 -5.46E-03
9 OT DIIS 0.15E+00 1.4 0.00001477 -3800.0197321551 -1.49E-03
10 OT DIIS 0.15E+00 1.4 0.00000934 -3800.0200766546 -3.44E-04
11 OT DIIS 0.15E+00 1.4 0.00000499 -3800.0202429421 -1.66E-04
12 OT DIIS 0.15E+00 1.4 0.00000314 -3800.0202847799 -4.18E-05
13 OT DIIS 0.15E+00 1.4 0.00000191 -3800.0203014677 -1.67E-05
14 OT DIIS 0.15E+00 1.4 0.00000126 -3800.0203067616 -5.29E-06
15 OT DIIS 0.15E+00 1.4 0.00000092 -3800.0203087968 -2.04E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999300 0.0000000700
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000693
Total charge density g-space grids: 0.0000000693
Overlap energy of the core charge distribution: 0.00001202008591
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.72268152506240
Hartree energy: 4106.34703123797772
Exchange-correlation energy: -928.61594919793333
Total energy: -3800.02030879678568
outer SCF iter = 1 RMS gradient = 0.92E-06 energy = -3800.0203087968
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.020308796785685
MD| ***************************************************************************
MD| Step number 22708
MD| Time [fs] 11354.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.488999 21.793184
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002030880E+04 -0.379999850165E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00238845 -3794.7415528975 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137953 -3797.7809563592 -3.04E+00
3 OT DIIS 0.15E+00 1.4 0.00054695 -3799.4345002338 -1.65E+00
4 OT DIIS 0.15E+00 1.4 0.00030631 -3799.7797346064 -3.45E-01
5 OT DIIS 0.15E+00 1.4 0.00017832 -3799.9223289087 -1.43E-01
6 OT DIIS 0.15E+00 1.4 0.00009358 -3799.9813946568 -5.91E-02
7 OT DIIS 0.15E+00 1.4 0.00005180 -3799.9969545106 -1.56E-02
8 OT DIIS 0.15E+00 1.4 0.00002726 -3800.0018963562 -4.94E-03
9 OT DIIS 0.15E+00 1.4 0.00001427 -3800.0032980021 -1.40E-03
10 OT DIIS 0.15E+00 1.4 0.00000926 -3800.0036184530 -3.20E-04
11 OT DIIS 0.15E+00 1.4 0.00000523 -3800.0037837499 -1.65E-04
12 OT DIIS 0.15E+00 1.4 0.00000324 -3800.0038356417 -5.19E-05
13 OT DIIS 0.15E+00 1.4 0.00000223 -3800.0038539422 -1.83E-05
14 OT DIIS 0.15E+00 1.4 0.00000161 -3800.0038623668 -8.42E-06
15 OT DIIS 0.15E+00 1.4 0.00000123 -3800.0038666421 -4.28E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000000057 -0.0000000057
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000063
Total charge density g-space grids: -0.0000000063
Overlap energy of the core charge distribution: 0.00001299125143
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.42444849373032
Hartree energy: 4106.58979164451648
Exchange-correlation energy: -928.54403538959775
Total energy: -3800.00386664207826
outer SCF iter = 1 RMS gradient = 0.12E-05 energy = -3800.0038666421
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.1 0.00000087 -3800.0038699934 -3.35E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000000057 -0.0000000057
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000063
Total charge density g-space grids: -0.0000000063
Overlap energy of the core charge distribution: 0.00001299125143
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.42477697505183
Hartree energy: 4106.58952775036050
Exchange-correlation energy: -928.54410332809357
Total energy: -3800.00386999340799
outer SCF iter = 2 RMS gradient = 0.87E-06 energy = -3800.0038699934
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.003869993407989
MD| ***************************************************************************
MD| Step number 22716
MD| Time [fs] 11358.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 28.574667 21.796774
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000386999E+04 -0.379999850449E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00240431 -3794.6191733078 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139480 -3797.7049056597 -3.09E+00
3 OT DIIS 0.15E+00 1.4 0.00055222 -3799.4042855356 -1.70E+00
4 OT DIIS 0.15E+00 1.4 0.00031045 -3799.7569659552 -3.53E-01
5 OT DIIS 0.15E+00 1.4 0.00018297 -3799.9025239052 -1.46E-01
6 OT DIIS 0.15E+00 1.4 0.00009601 -3799.9652392944 -6.27E-02
7 OT DIIS 0.15E+00 1.4 0.00005296 -3799.9817687629 -1.65E-02
8 OT DIIS 0.15E+00 1.4 0.00002806 -3799.9869391034 -5.17E-03
9 OT DIIS 0.15E+00 1.4 0.00001478 -3799.9884244250 -1.49E-03
10 OT DIIS 0.15E+00 1.4 0.00000955 -3799.9887726887 -3.48E-04
11 OT DIIS 0.15E+00 1.4 0.00000540 -3799.9889489392 -1.76E-04
12 OT DIIS 0.15E+00 1.4 0.00000337 -3799.9890041031 -5.52E-05
13 OT DIIS 0.15E+00 1.4 0.00000229 -3799.9890241099 -2.00E-05
14 OT DIIS 0.15E+00 1.4 0.00000167 -3799.9890329562 -8.85E-06
15 OT DIIS 0.15E+00 1.4 0.00000127 -3799.9890376820 -4.73E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000001163 -0.0000001163
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001170
Total charge density g-space grids: -0.0000001170
Overlap energy of the core charge distribution: 0.00001210129779
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.24706182574300
Hartree energy: 4106.72757815075329
Exchange-correlation energy: -928.48960537780385
Total energy: -3799.98903768198761
outer SCF iter = 1 RMS gradient = 0.13E-05 energy = -3799.9890376820
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000091 -3799.9890411278 -3.45E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000001163 -0.0000001163
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001170
Total charge density g-space grids: -0.0000001170
Overlap energy of the core charge distribution: 0.00001210129779
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.24786057538358
Hartree energy: 4106.72692173529776
Exchange-correlation energy: -928.48975115776022
Total energy: -3799.98904112775836
outer SCF iter = 2 RMS gradient = 0.91E-06 energy = -3799.9890411278
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.989041127758355
MD| ***************************************************************************
MD| Step number 22724
MD| Time [fs] 11362.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.324199 21.798633
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998904113E+04 -0.379999849950E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00249707 -3794.2219714364 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00144703 -3797.5470627172 -3.33E+00
3 OT DIIS 0.15E+00 1.4 0.00057496 -3799.3751985090 -1.83E+00
4 OT DIIS 0.15E+00 1.4 0.00032208 -3799.7574111825 -3.82E-01
5 OT DIIS 0.15E+00 1.4 0.00018651 -3799.9166939379 -1.59E-01
6 OT DIIS 0.15E+00 1.4 0.00009804 -3799.9818341542 -6.51E-02
7 OT DIIS 0.15E+00 1.4 0.00005435 -3799.9990979724 -1.73E-02
8 OT DIIS 0.15E+00 1.4 0.00002846 -3800.0045768241 -5.48E-03
9 OT DIIS 0.15E+00 1.4 0.00001489 -3800.0060971194 -1.52E-03
10 OT DIIS 0.15E+00 1.4 0.00000881 -3800.0064813917 -3.84E-04
11 OT DIIS 0.15E+00 1.4 0.00000501 -3800.0066215358 -1.40E-04
12 OT DIIS 0.15E+00 1.4 0.00000321 -3800.0066635413 -4.20E-05
13 OT DIIS 0.15E+00 1.4 0.00000166 -3800.0066839583 -2.04E-05
14 OT DIIS 0.15E+00 1.4 0.00000112 -3800.0066882207 -4.26E-06
15 OT DIIS 0.15E+00 1.4 0.00000081 -3800.0066900833 -1.86E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000877 -0.0000000877
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000883
Total charge density g-space grids: -0.0000000883
Overlap energy of the core charge distribution: 0.00001331087515
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.73460389543015
Hartree energy: 4106.35557237378816
Exchange-correlation energy: -928.62279528145291
Total energy: -3800.00669008333762
outer SCF iter = 1 RMS gradient = 0.81E-06 energy = -3800.0066900833
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.006690083337617
MD| ***************************************************************************
MD| Step number 22732
MD| Time [fs] 11366.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 34.088901 21.805085
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000669008E+04 -0.379999850380E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00253206 -3794.0946677522 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00146128 -3797.5096559182 -3.41E+00
3 OT DIIS 0.15E+00 1.4 0.00057993 -3799.3614113462 -1.85E+00
4 OT DIIS 0.15E+00 1.4 0.00032460 -3799.7463375490 -3.85E-01
5 OT DIIS 0.15E+00 1.4 0.00019626 -3799.8990822803 -1.53E-01
6 OT DIIS 0.15E+00 1.4 0.00010223 -3799.9706592372 -7.16E-02
7 OT DIIS 0.15E+00 1.4 0.00005548 -3799.9894917273 -1.88E-02
8 OT DIIS 0.15E+00 1.4 0.00002885 -3799.9951609411 -5.67E-03
9 OT DIIS 0.15E+00 1.4 0.00001501 -3799.9967051163 -1.54E-03
10 OT DIIS 0.15E+00 1.4 0.00000944 -3799.9970622087 -3.57E-04
11 OT DIIS 0.15E+00 1.4 0.00000513 -3799.9972283531 -1.66E-04
12 OT DIIS 0.15E+00 1.4 0.00000286 -3799.9972776866 -4.93E-05
13 OT DIIS 0.15E+00 1.4 0.00000175 -3799.9972913133 -1.36E-05
14 OT DIIS 0.15E+00 1.4 0.00000118 -3799.9972955631 -4.25E-06
15 OT DIIS 0.15E+00 1.4 0.00000082 -3799.9972975402 -1.98E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000197 -0.0000000197
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000204
Total charge density g-space grids: -0.0000000204
Overlap energy of the core charge distribution: 0.00001470965085
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.84328643896379
Hartree energy: 4106.27738716781278
Exchange-correlation energy: -928.64390147464121
Total energy: -3799.99729754019245
outer SCF iter = 1 RMS gradient = 0.82E-06 energy = -3799.9972975402
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.997297540192449
MD| ***************************************************************************
MD| Step number 22740
MD| Time [fs] 11370.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.285888 21.805859
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999729754E+04 -0.379999850317E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00248479 -3794.2550327831 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00144209 -3797.5515730111 -3.30E+00
3 OT DIIS 0.15E+00 1.4 0.00056866 -3799.3682937334 -1.82E+00
4 OT DIIS 0.15E+00 1.4 0.00031722 -3799.7418802139 -3.74E-01
5 OT DIIS 0.15E+00 1.4 0.00018557 -3799.8934517746 -1.52E-01
6 OT DIIS 0.15E+00 1.4 0.00009779 -3799.9570395296 -6.36E-02
7 OT DIIS 0.15E+00 1.4 0.00005388 -3799.9740630832 -1.70E-02
8 OT DIIS 0.15E+00 1.4 0.00002830 -3799.9793783420 -5.32E-03
9 OT DIIS 0.15E+00 1.4 0.00001476 -3799.9808732981 -1.49E-03
10 OT DIIS 0.15E+00 1.4 0.00000937 -3799.9812183497 -3.45E-04
11 OT DIIS 0.15E+00 1.4 0.00000516 -3799.9813839334 -1.66E-04
12 OT DIIS 0.15E+00 1.4 0.00000297 -3799.9814347512 -5.08E-05
13 OT DIIS 0.15E+00 1.4 0.00000200 -3799.9814488814 -1.41E-05
14 OT DIIS 0.15E+00 1.4 0.00000136 -3799.9814552551 -6.37E-06
15 OT DIIS 0.15E+00 1.4 0.00000102 -3799.9814580024 -2.75E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1779.9999998334 0.0000001666
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001659
Total charge density g-space grids: 0.0000001659
Overlap energy of the core charge distribution: 0.00001162013273
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.11369035894722
Hartree energy: 4106.80771000702225
Exchange-correlation energy: -928.42878560653708
Total energy: -3799.98145800241264
outer SCF iter = 1 RMS gradient = 0.10E-05 energy = -3799.9814580024
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000071 -3799.9814599897 -1.99E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1779.9999998334 0.0000001666
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001659
Total charge density g-space grids: 0.0000001659
Overlap energy of the core charge distribution: 0.00001162013273
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.11432560467347
Hartree energy: 4106.80720528196798
Exchange-correlation energy: -928.42891811444906
Total energy: -3799.98145998965219
outer SCF iter = 2 RMS gradient = 0.71E-06 energy = -3799.9814599897
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.981459989652194
MD| ***************************************************************************
MD| Step number 22748
MD| Time [fs] 11374.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 28.463906 21.809325
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998145999E+04 -0.379999849430E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00245735 -3794.3856274016 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142517 -3797.6083014154 -3.22E+00
3 OT DIIS 0.15E+00 1.4 0.00056193 -3799.3822291685 -1.77E+00
4 OT DIIS 0.15E+00 1.4 0.00031634 -3799.7465334600 -3.64E-01
5 OT DIIS 0.15E+00 1.4 0.00018192 -3799.9006427961 -1.54E-01
6 OT DIIS 0.15E+00 1.4 0.00009464 -3799.9623581014 -6.17E-02
7 OT DIIS 0.15E+00 1.4 0.00005245 -3799.9781576605 -1.58E-02
8 OT DIIS 0.15E+00 1.4 0.00002763 -3799.9831849028 -5.03E-03
9 OT DIIS 0.15E+00 1.4 0.00001440 -3799.9846171011 -1.43E-03
10 OT DIIS 0.15E+00 1.4 0.00000912 -3799.9849487293 -3.32E-04
11 OT DIIS 0.15E+00 1.4 0.00000494 -3799.9851081969 -1.59E-04
12 OT DIIS 0.15E+00 1.4 0.00000332 -3799.9851472813 -3.91E-05
13 OT DIIS 0.15E+00 1.4 0.00000195 -3799.9851680510 -2.08E-05
14 OT DIIS 0.15E+00 1.4 0.00000137 -3799.9851739712 -5.92E-06
15 OT DIIS 0.15E+00 1.4 0.00000104 -3799.9851766992 -2.73E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1779.9999998146 0.0000001854
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001848
Total charge density g-space grids: 0.0000001848
Overlap energy of the core charge distribution: 0.00001286781107
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.79140741780748
Hartree energy: 4106.33564520809523
Exchange-correlation energy: -928.63815781092467
Total energy: -3799.98517669918874
outer SCF iter = 1 RMS gradient = 0.10E-05 energy = -3799.9851766992
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000074 -3799.9851788110 -2.11E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1779.9999998146 0.0000001854
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001848
Total charge density g-space grids: 0.0000001848
Overlap energy of the core charge distribution: 0.00001286781107
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.79165924282279
Hartree energy: 4106.33544442219682
Exchange-correlation energy: -928.63821096186325
Total energy: -3799.98517881101088
outer SCF iter = 2 RMS gradient = 0.74E-06 energy = -3799.9851788110
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.985178811010883
MD| ***************************************************************************
MD| Step number 22756
MD| Time [fs] 11378.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.087630 21.811024
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998517881E+04 -0.379999848740E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00250505 -3794.1563115161 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00145296 -3797.5065419059 -3.35E+00
3 OT DIIS 0.15E+00 1.4 0.00057212 -3799.3482716064 -1.84E+00
4 OT DIIS 0.15E+00 1.4 0.00032338 -3799.7243711067 -3.76E-01
5 OT DIIS 0.15E+00 1.4 0.00019189 -3799.8809393601 -1.57E-01
6 OT DIIS 0.15E+00 1.4 0.00009988 -3799.9499397760 -6.90E-02
7 OT DIIS 0.15E+00 1.4 0.00005464 -3799.9678004926 -1.79E-02
8 OT DIIS 0.15E+00 1.4 0.00002870 -3799.9732756170 -5.48E-03
9 OT DIIS 0.15E+00 1.4 0.00001489 -3799.9748166467 -1.54E-03
10 OT DIIS 0.15E+00 1.4 0.00000947 -3799.9751664400 -3.50E-04
11 OT DIIS 0.15E+00 1.4 0.00000516 -3799.9753349645 -1.69E-04
12 OT DIIS 0.15E+00 1.4 0.00000286 -3799.9753855377 -5.06E-05
13 OT DIIS 0.15E+00 1.4 0.00000180 -3799.9753989322 -1.34E-05
14 OT DIIS 0.15E+00 1.4 0.00000123 -3799.9754035101 -4.58E-06
15 OT DIIS 0.15E+00 1.4 0.00000087 -3799.9754056526 -2.14E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999000 0.0000001000
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000994
Total charge density g-space grids: 0.0000000994
Overlap energy of the core charge distribution: 0.00001336436474
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.81177678243694
Hartree energy: 4107.05526847107467
Exchange-correlation energy: -928.36837988850220
Total energy: -3799.97540565260442
outer SCF iter = 1 RMS gradient = 0.87E-06 energy = -3799.9754056526
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.975405652604422
MD| ***************************************************************************
MD| Step number 22764
MD| Time [fs] 11382.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 26.784395 21.813592
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997540565E+04 -0.379999847548E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00253496 -3794.0315405239 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00147112 -3797.4605437643 -3.43E+00
3 OT DIIS 0.15E+00 1.4 0.00058294 -3799.3521421839 -1.89E+00
4 OT DIIS 0.15E+00 1.4 0.00032806 -3799.7429250234 -3.91E-01
5 OT DIIS 0.15E+00 1.4 0.00019104 -3799.9064588892 -1.64E-01
6 OT DIIS 0.15E+00 1.4 0.00009992 -3799.9746559454 -6.82E-02
7 OT DIIS 0.15E+00 1.4 0.00005523 -3799.9925415637 -1.79E-02
8 OT DIIS 0.15E+00 1.4 0.00002886 -3799.9981825854 -5.64E-03
9 OT DIIS 0.15E+00 1.4 0.00001500 -3799.9997437995 -1.56E-03
10 OT DIIS 0.15E+00 1.4 0.00000896 -3800.0001257795 -3.82E-04
11 OT DIIS 0.15E+00 1.4 0.00000500 -3800.0002709495 -1.45E-04
12 OT DIIS 0.15E+00 1.4 0.00000323 -3800.0003118705 -4.09E-05
13 OT DIIS 0.15E+00 1.4 0.00000163 -3800.0003325355 -2.07E-05
14 OT DIIS 0.15E+00 1.4 0.00000108 -3800.0003365806 -4.05E-06
15 OT DIIS 0.15E+00 1.4 0.00000077 -3800.0003382601 -1.68E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999490 0.0000000510
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000504
Total charge density g-space grids: 0.0000000504
Overlap energy of the core charge distribution: 0.00001198611726
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.01147864842915
Hartree energy: 4106.88060519186001
Exchange-correlation energy: -928.41834970452680
Total energy: -3800.00033826009803
outer SCF iter = 1 RMS gradient = 0.77E-06 energy = -3800.0003382601
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.000338260098033
MD| ***************************************************************************
MD| Step number 22772
MD| Time [fs] 11386.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.583707 21.814502
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000033826E+04 -0.379999847644E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.4 0.00250353 -3794.2082161812 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00144791 -3797.5499468766 -3.34E+00
3 OT DIIS 0.15E+00 1.4 0.00057296 -3799.3724730201 -1.82E+00
4 OT DIIS 0.15E+00 1.4 0.00032045 -3799.7496332068 -3.77E-01
5 OT DIIS 0.15E+00 1.4 0.00018982 -3799.9019094905 -1.52E-01
6 OT DIIS 0.15E+00 1.4 0.00009965 -3799.9681945050 -6.63E-02
7 OT DIIS 0.15E+00 1.4 0.00005470 -3799.9858459979 -1.77E-02
8 OT DIIS 0.15E+00 1.4 0.00002859 -3799.9913162742 -5.47E-03
9 OT DIIS 0.15E+00 1.4 0.00001482 -3799.9928375897 -1.52E-03
10 OT DIIS 0.15E+00 1.4 0.00000936 -3799.9931838452 -3.46E-04
11 OT DIIS 0.15E+00 1.4 0.00000513 -3799.9933470954 -1.63E-04
12 OT DIIS 0.15E+00 1.4 0.00000275 -3799.9933980158 -5.09E-05
13 OT DIIS 0.15E+00 1.4 0.00000174 -3799.9934103444 -1.23E-05
14 OT DIIS 0.15E+00 1.4 0.00000117 -3799.9934147471 -4.40E-06
15 OT DIIS 0.15E+00 1.4 0.00000082 -3799.9934166443 -1.90E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000057 -0.0000000057
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000064
Total charge density g-space grids: -0.0000000064
Overlap energy of the core charge distribution: 0.00001270785895
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.63432041176657
Hartree energy: 4106.43250733388413
Exchange-correlation energy: -928.58617271580351
Total energy: -3799.99341664427266
outer SCF iter = 1 RMS gradient = 0.82E-06 energy = -3799.9934166443
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.993416644272656
MD| ***************************************************************************
MD| Step number 22780
MD| Time [fs] 11390.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 29.047766 21.818206
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999341664E+04 -0.379999847385E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00245569 -3794.3872605453 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142975 -3797.6111762630 -3.22E+00
3 OT DIIS 0.15E+00 1.4 0.00056347 -3799.4039667903 -1.79E+00
4 OT DIIS 0.15E+00 1.4 0.00031566 -3799.7715297415 -3.68E-01
5 OT DIIS 0.15E+00 1.4 0.00018357 -3799.9228910333 -1.51E-01
6 OT DIIS 0.15E+00 1.4 0.00009598 -3799.9853466472 -6.25E-02
7 OT DIIS 0.15E+00 1.4 0.00005268 -3800.0016762125 -1.63E-02
8 OT DIIS 0.15E+00 1.4 0.00002756 -3800.0067296832 -5.05E-03
9 OT DIIS 0.15E+00 1.4 0.00001427 -3800.0081437229 -1.41E-03
10 OT DIIS 0.15E+00 1.4 0.00000904 -3800.0084631311 -3.19E-04
11 OT DIIS 0.15E+00 1.4 0.00000483 -3800.0086170534 -1.54E-04
12 OT DIIS 0.15E+00 1.4 0.00000284 -3800.0086584438 -4.14E-05
13 OT DIIS 0.15E+00 1.4 0.00000179 -3800.0086711743 -1.27E-05
14 OT DIIS 0.15E+00 1.4 0.00000115 -3800.0086757972 -4.62E-06
15 OT DIIS 0.15E+00 1.4 0.00000083 -3800.0086774187 -1.62E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001438 -0.0000001438
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001444
Total charge density g-space grids: -0.0000001444
Overlap energy of the core charge distribution: 0.00001136604848
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.52263633714210
Hartree energy: 4107.22223074418980
Exchange-correlation energy: -928.27947148406543
Total energy: -3800.00867741866386
outer SCF iter = 1 RMS gradient = 0.83E-06 energy = -3800.0086774187
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.008677418663865
MD| ***************************************************************************
MD| Step number 22788
MD| Time [fs] 11394.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.465558 21.819046
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000867742E+04 -0.379999847905E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243102 -3794.5064307572 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141381 -3797.6636768606 -3.16E+00
3 OT DIIS 0.15E+00 1.4 0.00055713 -3799.4156099222 -1.75E+00
4 OT DIIS 0.15E+00 1.4 0.00031516 -3799.7739579049 -3.58E-01
5 OT DIIS 0.15E+00 1.5 0.00018061 -3799.9283804912 -1.54E-01
6 OT DIIS 0.15E+00 1.4 0.00009412 -3799.9895474284 -6.12E-02
7 OT DIIS 0.15E+00 1.4 0.00005237 -3800.0051934056 -1.56E-02
8 OT DIIS 0.15E+00 1.4 0.00002759 -3800.0102060157 -5.01E-03
9 OT DIIS 0.15E+00 1.4 0.00001438 -3800.0116269258 -1.42E-03
10 OT DIIS 0.15E+00 1.4 0.00000887 -3800.0119653369 -3.38E-04
11 OT DIIS 0.15E+00 1.4 0.00000466 -3800.0121152532 -1.50E-04
12 OT DIIS 0.15E+00 1.4 0.00000315 -3800.0121477730 -3.25E-05
13 OT DIIS 0.15E+00 1.4 0.00000167 -3800.0121664740 -1.87E-05
14 OT DIIS 0.15E+00 1.4 0.00000110 -3800.0121706396 -4.17E-06
15 OT DIIS 0.15E+00 1.4 0.00000079 -3800.0121722729 -1.63E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000551 -0.0000000551
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000557
Total charge density g-space grids: -0.0000000557
Overlap energy of the core charge distribution: 0.00001328990981
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.78626568350501
Hartree energy: 4106.32528923806785
Exchange-correlation energy: -928.64965610240029
Total energy: -3800.01217227289635
outer SCF iter = 1 RMS gradient = 0.79E-06 energy = -3800.0121722729
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.012172272896350
MD| ***************************************************************************
MD| Step number 22796
MD| Time [fs] 11398.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 31.163580 21.823791
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001217227E+04 -0.379999848600E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243396 -3794.4961626298 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141158 -3797.6589381637 -3.16E+00
3 OT DIIS 0.15E+00 1.4 0.00055360 -3799.3973455647 -1.74E+00
4 OT DIIS 0.15E+00 1.4 0.00031388 -3799.7492193786 -3.52E-01
5 OT DIIS 0.15E+00 1.4 0.00018419 -3799.8991757361 -1.50E-01
6 OT DIIS 0.15E+00 1.4 0.00009613 -3799.9629249071 -6.37E-02
7 OT DIIS 0.15E+00 1.4 0.00005289 -3799.9794070112 -1.65E-02
8 OT DIIS 0.15E+00 1.4 0.00002787 -3799.9845214934 -5.11E-03
9 OT DIIS 0.15E+00 1.4 0.00001446 -3799.9859766946 -1.46E-03
10 OT DIIS 0.15E+00 1.4 0.00000924 -3799.9863049212 -3.28E-04
11 OT DIIS 0.15E+00 1.4 0.00000507 -3799.9864660761 -1.61E-04
12 OT DIIS 0.15E+00 1.4 0.00000287 -3799.9865151489 -4.91E-05
13 OT DIIS 0.15E+00 1.4 0.00000188 -3799.9865286031 -1.35E-05
14 OT DIIS 0.15E+00 1.4 0.00000133 -3799.9865339209 -5.32E-06
15 OT DIIS 0.15E+00 1.4 0.00000097 -3799.9865366543 -2.73E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999005 0.0000000995
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000989
Total charge density g-space grids: 0.0000000989
Overlap energy of the core charge distribution: 0.00001407850082
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.13989630322521
Hartree energy: 4106.81106952253685
Exchange-correlation energy: -928.46343217661070
Total energy: -3799.98653665432539
outer SCF iter = 1 RMS gradient = 0.97E-06 energy = -3799.9865366543
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.986536654325391
MD| ***************************************************************************
MD| Step number 22804
MD| Time [fs] 11402.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 28.982373 21.827412
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998653665E+04 -0.379999847996E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00245513 -3794.3758937837 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142711 -3797.5955824553 -3.22E+00
3 OT DIIS 0.15E+00 1.4 0.00056194 -3799.3787995373 -1.78E+00
4 OT DIIS 0.15E+00 1.4 0.00031690 -3799.7424810891 -3.64E-01
5 OT DIIS 0.15E+00 1.4 0.00018336 -3799.8963548145 -1.54E-01
6 OT DIIS 0.15E+00 1.4 0.00009501 -3799.9593330890 -6.30E-02
7 OT DIIS 0.15E+00 1.4 0.00005253 -3799.9753055596 -1.60E-02
8 OT DIIS 0.15E+00 1.4 0.00002769 -3799.9803363959 -5.03E-03
9 OT DIIS 0.15E+00 1.4 0.00001446 -3799.9817676863 -1.43E-03
10 OT DIIS 0.15E+00 1.4 0.00000900 -3799.9821061731 -3.38E-04
11 OT DIIS 0.15E+00 1.4 0.00000472 -3799.9822606292 -1.54E-04
12 OT DIIS 0.15E+00 1.4 0.00000313 -3799.9822947168 -3.41E-05
13 OT DIIS 0.15E+00 1.4 0.00000169 -3799.9823126253 -1.79E-05
14 OT DIIS 0.15E+00 1.4 0.00000111 -3799.9823166996 -4.07E-06
15 OT DIIS 0.15E+00 1.4 0.00000079 -3799.9823182688 -1.57E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000470 -0.0000000470
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000476
Total charge density g-space grids: -0.0000000476
Overlap energy of the core charge distribution: 0.00001202268970
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.02022672069688
Hartree energy: 4106.88453244526863
Exchange-correlation energy: -928.41300507550966
Total energy: -3799.98231826883193
outer SCF iter = 1 RMS gradient = 0.79E-06 energy = -3799.9823182688
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.982318268831932
MD| ***************************************************************************
MD| Step number 22812
MD| Time [fs] 11406.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 29.598678 21.831327
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998231827E+04 -0.379999847182E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00250156 -3794.1974387168 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00144933 -3797.5369078566 -3.34E+00
3 OT DIIS 0.15E+00 1.4 0.00056971 -3799.3667010286 -1.83E+00
4 OT DIIS 0.15E+00 1.4 0.00031926 -3799.7393077435 -3.73E-01
5 OT DIIS 0.15E+00 1.4 0.00018829 -3799.8913391479 -1.52E-01
6 OT DIIS 0.15E+00 1.4 0.00009790 -3799.9570345970 -6.57E-02
7 OT DIIS 0.15E+00 1.4 0.00005367 -3799.9740144461 -1.70E-02
8 OT DIIS 0.15E+00 1.4 0.00002821 -3799.9792633770 -5.25E-03
9 OT DIIS 0.15E+00 1.4 0.00001463 -3799.9807515719 -1.49E-03
10 OT DIIS 0.15E+00 1.4 0.00000933 -3799.9810875683 -3.36E-04
11 OT DIIS 0.15E+00 1.4 0.00000513 -3799.9812513384 -1.64E-04
12 OT DIIS 0.15E+00 1.4 0.00000284 -3799.9813025009 -5.12E-05
13 OT DIIS 0.15E+00 1.4 0.00000183 -3799.9813160308 -1.35E-05
14 OT DIIS 0.15E+00 1.4 0.00000129 -3799.9813210307 -5.00E-06
15 OT DIIS 0.15E+00 1.4 0.00000094 -3799.9813236267 -2.60E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001823 -0.0000001823
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001829
Total charge density g-space grids: -0.0000001829
Overlap energy of the core charge distribution: 0.00001389503197
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.67093916688646
Hartree energy: 4105.69127661512812
Exchange-correlation energy: -928.86946892180936
Total energy: -3799.98132362674005
outer SCF iter = 1 RMS gradient = 0.94E-06 energy = -3799.9813236267
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.981323626740050
MD| ***************************************************************************
MD| Step number 22820
MD| Time [fs] 11410.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.274127 21.832051
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998132363E+04 -0.379999846321E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00251761 -3794.1041956259 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00146779 -3797.4941748301 -3.39E+00
3 OT DIIS 0.15E+00 1.4 0.00057894 -3799.3864370918 -1.89E+00
4 OT DIIS 0.15E+00 1.4 0.00032481 -3799.7736789133 -3.87E-01
5 OT DIIS 0.15E+00 1.4 0.00018902 -3799.9336760951 -1.60E-01
6 OT DIIS 0.15E+00 1.4 0.00009844 -3800.0000646236 -6.64E-02
7 OT DIIS 0.15E+00 1.4 0.00005423 -3800.0172689276 -1.72E-02
8 OT DIIS 0.15E+00 1.4 0.00002869 -3800.0226398195 -5.37E-03
9 OT DIIS 0.15E+00 1.4 0.00001503 -3800.0241856679 -1.55E-03
10 OT DIIS 0.15E+00 1.4 0.00000956 -3800.0245459643 -3.60E-04
11 OT DIIS 0.15E+00 1.4 0.00000518 -3800.0247217019 -1.76E-04
12 OT DIIS 0.15E+00 1.4 0.00000337 -3800.0247667043 -4.50E-05
13 OT DIIS 0.15E+00 1.4 0.00000212 -3800.0247868053 -2.01E-05
14 OT DIIS 0.15E+00 1.4 0.00000146 -3800.0247939169 -7.11E-06
15 OT DIIS 0.15E+00 1.4 0.00000111 -3800.0247969804 -3.06E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000001485 -0.0000001485
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001491
Total charge density g-space grids: -0.0000001491
Overlap energy of the core charge distribution: 0.00001305579763
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.17030975412217
Hartree energy: 4107.45492993799598
Exchange-correlation energy: -928.17596534630616
Total energy: -3800.02479698036768
outer SCF iter = 1 RMS gradient = 0.11E-05 energy = -3800.0247969804
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000077 -3800.0247994732 -2.49E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000001485 -0.0000001485
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001491
Total charge density g-space grids: -0.0000001491
Overlap energy of the core charge distribution: 0.00001305579763
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.17016661384650
Hartree energy: 4107.45503141478639
Exchange-correlation energy: -928.17592617561240
Total energy: -3800.02479947315896
outer SCF iter = 2 RMS gradient = 0.77E-06 energy = -3800.0247994732
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.024799473158964
MD| ***************************************************************************
MD| Step number 22828
MD| Time [fs] 11414.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 33.837405 21.838051
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002479947E+04 -0.379999847638E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00248448 -3794.3081938305 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00144035 -3797.6012440521 -3.29E+00
3 OT DIIS 0.15E+00 1.4 0.00056811 -3799.4122362877 -1.81E+00
4 OT DIIS 0.15E+00 1.4 0.00032012 -3799.7829960944 -3.71E-01
5 OT DIIS 0.15E+00 1.4 0.00018440 -3799.9402884225 -1.57E-01
6 OT DIIS 0.15E+00 1.4 0.00009589 -3800.0036908574 -6.34E-02
7 OT DIIS 0.15E+00 1.4 0.00005317 -3800.0199025503 -1.62E-02
8 OT DIIS 0.15E+00 1.4 0.00002814 -3800.0250322177 -5.13E-03
9 OT DIIS 0.15E+00 1.4 0.00001476 -3800.0265025909 -1.47E-03
10 OT DIIS 0.15E+00 1.4 0.00000899 -3800.0268642404 -3.62E-04
11 OT DIIS 0.15E+00 1.4 0.00000474 -3800.0270181380 -1.54E-04
12 OT DIIS 0.15E+00 1.4 0.00000323 -3800.0270514833 -3.33E-05
13 OT DIIS 0.15E+00 1.4 0.00000173 -3800.0270714229 -1.99E-05
14 OT DIIS 0.15E+00 1.4 0.00000114 -3800.0270759855 -4.56E-06
15 OT DIIS 0.15E+00 1.4 0.00000083 -3800.0270778367 -1.85E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999106 0.0000000894
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000888
Total charge density g-space grids: 0.0000000888
Overlap energy of the core charge distribution: 0.00001166046242
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.62618235492664
Hartree energy: 4106.42943837988605
Exchange-correlation energy: -928.60862585000632
Total energy: -3800.02707783670940
outer SCF iter = 1 RMS gradient = 0.83E-06 energy = -3800.0270778367
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.027077836709395
MD| ***************************************************************************
MD| Step number 22836
MD| Time [fs] 11418.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.294057 21.838776
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002707784E+04 -0.379999849061E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00242305 -3794.5612880430 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140498 -3797.6948658948 -3.13E+00
3 OT DIIS 0.15E+00 1.4 0.00055404 -3799.4170006825 -1.72E+00
4 OT DIIS 0.15E+00 1.4 0.00031183 -3799.7703722776 -3.53E-01
5 OT DIIS 0.15E+00 1.4 0.00018105 -3799.9186555031 -1.48E-01
6 OT DIIS 0.15E+00 1.5 0.00009442 -3799.9795928277 -6.09E-02
7 OT DIIS 0.15E+00 1.4 0.00005199 -3799.9953251717 -1.57E-02
8 OT DIIS 0.15E+00 1.4 0.00002737 -3800.0002244752 -4.90E-03
9 OT DIIS 0.15E+00 1.4 0.00001416 -3800.0016166370 -1.39E-03
10 OT DIIS 0.15E+00 1.4 0.00000894 -3800.0019318851 -3.15E-04
11 OT DIIS 0.15E+00 1.4 0.00000485 -3800.0020805045 -1.49E-04
12 OT DIIS 0.15E+00 1.4 0.00000269 -3800.0021249587 -4.45E-05
13 OT DIIS 0.15E+00 1.4 0.00000176 -3800.0021362603 -1.13E-05
14 OT DIIS 0.15E+00 1.5 0.00000119 -3800.0021407916 -4.53E-06
15 OT DIIS 0.15E+00 1.4 0.00000085 -3800.0021428007 -2.01E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999244 0.0000000756
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000750
Total charge density g-space grids: 0.0000000750
Overlap energy of the core charge distribution: 0.00001261307877
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.04323401169859
Hartree energy: 4106.88528292812771
Exchange-correlation energy: -928.45658797163674
Total energy: -3800.00214280071032
outer SCF iter = 1 RMS gradient = 0.85E-06 energy = -3800.0021428007
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.002142800710317
MD| ***************************************************************************
MD| Step number 22844
MD| Time [fs] 11422.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 30.444877 21.843043
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000214280E+04 -0.379999849242E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00239884 -3794.6755815463 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139290 -3797.7482196042 -3.07E+00
3 OT DIIS 0.15E+00 1.4 0.00054877 -3799.4449235253 -1.70E+00
4 OT DIIS 0.15E+00 1.4 0.00030744 -3799.7925086527 -3.48E-01
5 OT DIIS 0.15E+00 1.4 0.00017795 -3799.9364989655 -1.44E-01
6 OT DIIS 0.15E+00 1.4 0.00009270 -3799.9953398110 -5.88E-02
7 OT DIIS 0.15E+00 1.4 0.00005100 -3800.0105517212 -1.52E-02
8 OT DIIS 0.15E+00 1.4 0.00002685 -3800.0152915925 -4.74E-03
9 OT DIIS 0.15E+00 1.4 0.00001393 -3800.0166389829 -1.35E-03
10 OT DIIS 0.15E+00 1.4 0.00000873 -3800.0169482307 -3.09E-04
11 OT DIIS 0.15E+00 1.4 0.00000465 -3800.0170925217 -1.44E-04
12 OT DIIS 0.15E+00 1.4 0.00000300 -3800.0171275894 -3.51E-05
13 OT DIIS 0.15E+00 1.4 0.00000178 -3800.0171431945 -1.56E-05
14 OT DIIS 0.15E+00 1.4 0.00000120 -3800.0171477593 -4.56E-06
15 OT DIIS 0.15E+00 1.4 0.00000088 -3800.0171496555 -1.90E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000792 -0.0000000792
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000799
Total charge density g-space grids: -0.0000000799
Overlap energy of the core charge distribution: 0.00001233370659
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.05610250080917
Hartree energy: 4107.56562204359670
Exchange-correlation energy: -928.16480215167235
Total energy: -3800.01714965553765
outer SCF iter = 1 RMS gradient = 0.88E-06 energy = -3800.0171496555
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.017149655537651
MD| ***************************************************************************
MD| Step number 22852
MD| Time [fs] 11426.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.319794 21.843772
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001714966E+04 -0.379999850164E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00246366 -3794.4052720196 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142740 -3797.6443691692 -3.24E+00
3 OT DIIS 0.15E+00 1.4 0.00056140 -3799.4195671222 -1.78E+00
4 OT DIIS 0.15E+00 1.4 0.00031414 -3799.7817585766 -3.62E-01
5 OT DIIS 0.15E+00 1.4 0.00018639 -3799.9279981249 -1.46E-01
6 OT DIIS 0.15E+00 1.4 0.00009694 -3799.9925575945 -6.46E-02
7 OT DIIS 0.15E+00 1.4 0.00005287 -3800.0093145363 -1.68E-02
8 OT DIIS 0.15E+00 1.4 0.00002760 -3800.0144300357 -5.12E-03
9 OT DIIS 0.15E+00 1.4 0.00001418 -3800.0158509297 -1.42E-03
10 OT DIIS 0.15E+00 1.4 0.00000902 -3800.0161624765 -3.12E-04
11 OT DIIS 0.15E+00 1.4 0.00000488 -3800.0163140160 -1.52E-04
12 OT DIIS 0.15E+00 1.4 0.00000271 -3800.0163584742 -4.45E-05
13 OT DIIS 0.15E+00 1.4 0.00000168 -3800.0163704119 -1.19E-05
14 OT DIIS 0.15E+00 1.4 0.00000114 -3800.0163743149 -3.90E-06
15 OT DIIS 0.15E+00 1.4 0.00000081 -3800.0163760559 -1.74E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000044 -0.0000000044
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000051
Total charge density g-space grids: -0.0000000051
Overlap energy of the core charge distribution: 0.00001357063409
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.04016565951679
Hartree energy: 4106.13601764383566
Exchange-correlation energy: -928.71848854792836
Total energy: -3800.01637605591986
outer SCF iter = 1 RMS gradient = 0.81E-06 energy = -3800.0163760559
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.016376055919864
MD| ***************************************************************************
MD| Step number 22860
MD| Time [fs] 11430.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 35.165326 21.850324
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001637606E+04 -0.379999851043E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00253559 -3794.0514777727 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00147521 -3797.4869584150 -3.44E+00
3 OT DIIS 0.15E+00 1.4 0.00058496 -3799.3942501193 -1.91E+00
4 OT DIIS 0.15E+00 1.4 0.00032775 -3799.7909097245 -3.97E-01
5 OT DIIS 0.15E+00 1.4 0.00019076 -3799.9542603279 -1.63E-01
6 OT DIIS 0.15E+00 1.4 0.00009983 -3800.0218330541 -6.76E-02
7 OT DIIS 0.15E+00 1.4 0.00005500 -3800.0395370046 -1.77E-02
8 OT DIIS 0.15E+00 1.4 0.00002906 -3800.0450512842 -5.51E-03
9 OT DIIS 0.15E+00 1.4 0.00001518 -3800.0466239387 -1.57E-03
10 OT DIIS 0.15E+00 1.4 0.00000947 -3800.0469934342 -3.69E-04
11 OT DIIS 0.15E+00 1.4 0.00000511 -3800.0471628025 -1.69E-04
12 OT DIIS 0.15E+00 1.4 0.00000316 -3800.0472076618 -4.49E-05
13 OT DIIS 0.15E+00 1.4 0.00000201 -3800.0472239375 -1.63E-05
14 OT DIIS 0.15E+00 1.4 0.00000132 -3800.0472300745 -6.14E-06
15 OT DIIS 0.15E+00 1.4 0.00000096 -3800.0472324137 -2.34E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999886 0.0000000114
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000108
Total charge density g-space grids: 0.0000000108
Overlap energy of the core charge distribution: 0.00001243356664
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.33146500957628
Hartree energy: 4107.34544648140673
Exchange-correlation energy: -928.25007195631099
Total energy: -3800.04723241373858
outer SCF iter = 1 RMS gradient = 0.96E-06 energy = -3800.0472324137
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.047232413738584
MD| ***************************************************************************
MD| Step number 22868
MD| Time [fs] 11434.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.113051 21.850943
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004723241E+04 -0.379999853430E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00251067 -3794.2311755140 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00145313 -3797.5918004826 -3.36E+00
3 OT DIIS 0.15E+00 1.4 0.00057470 -3799.4309806407 -1.84E+00
4 OT DIIS 0.15E+00 1.4 0.00032239 -3799.8100028781 -3.79E-01
5 OT DIIS 0.15E+00 1.4 0.00018889 -3799.9661084452 -1.56E-01
6 OT DIIS 0.15E+00 1.4 0.00009904 -3800.0323641871 -6.63E-02
7 OT DIIS 0.15E+00 1.4 0.00005423 -3800.0499320015 -1.76E-02
8 OT DIIS 0.15E+00 1.4 0.00002833 -3800.0553379913 -5.41E-03
9 OT DIIS 0.15E+00 1.4 0.00001459 -3800.0568398855 -1.50E-03
10 OT DIIS 0.15E+00 1.4 0.00000918 -3800.0571760851 -3.36E-04
11 OT DIIS 0.15E+00 1.4 0.00000490 -3800.0573352223 -1.59E-04
12 OT DIIS 0.15E+00 1.4 0.00000324 -3800.0573729757 -3.78E-05
13 OT DIIS 0.15E+00 1.4 0.00000179 -3800.0573928146 -1.98E-05
14 OT DIIS 0.15E+00 1.4 0.00000123 -3800.0573975270 -4.71E-06
15 OT DIIS 0.15E+00 1.4 0.00000091 -3800.0573995667 -2.04E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000639 -0.0000000639
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000645
Total charge density g-space grids: -0.0000000645
Overlap energy of the core charge distribution: 0.00001118514312
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.88851097850602
Hartree energy: 4106.94222587644799
Exchange-correlation energy: -928.41406322485295
Total energy: -3800.05739956673460
outer SCF iter = 1 RMS gradient = 0.91E-06 energy = -3800.0573995667
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.057399566734603
MD| ***************************************************************************
MD| Step number 22876
MD| Time [fs] 11438.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 34.744193 21.857236
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005739957E+04 -0.379999856303E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00242462 -3794.6022634536 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140095 -3797.7350587686 -3.13E+00
3 OT DIIS 0.15E+00 1.4 0.00055315 -3799.4400453864 -1.70E+00
4 OT DIIS 0.15E+00 1.4 0.00030906 -3799.7913076462 -3.51E-01
5 OT DIIS 0.15E+00 1.4 0.00017966 -3799.9354565815 -1.44E-01
6 OT DIIS 0.15E+00 1.4 0.00009406 -3799.9949600001 -5.95E-02
7 OT DIIS 0.15E+00 1.4 0.00005228 -3800.0105375437 -1.56E-02
8 OT DIIS 0.15E+00 1.4 0.00002763 -3800.0155139016 -4.98E-03
9 OT DIIS 0.15E+00 1.4 0.00001436 -3800.0169351922 -1.42E-03
10 OT DIIS 0.15E+00 1.4 0.00000889 -3800.0172667179 -3.32E-04
11 OT DIIS 0.15E+00 1.4 0.00000483 -3800.0174131764 -1.46E-04
12 OT DIIS 0.15E+00 1.4 0.00000279 -3800.0174556121 -4.24E-05
13 OT DIIS 0.15E+00 1.4 0.00000183 -3800.0174675419 -1.19E-05
14 OT DIIS 0.15E+00 1.4 0.00000116 -3800.0174726359 -5.09E-06
15 OT DIIS 0.15E+00 1.4 0.00000081 -3800.0174744589 -1.82E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001051 -0.0000001051
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001057
Total charge density g-space grids: -0.0000001057
Overlap energy of the core charge distribution: 0.00001390852298
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.68249732062850
Hartree energy: 4106.41301317069156
Exchange-correlation energy: -928.63891447672404
Total energy: -3800.01747445885985
outer SCF iter = 1 RMS gradient = 0.81E-06 energy = -3800.0174744589
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.017474458859851
MD| ***************************************************************************
MD| Step number 22884
MD| Time [fs] 11442.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.468463 21.858019
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001747446E+04 -0.379999857222E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00241386 -3794.6385410228 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139715 -3797.7457479211 -3.11E+00
3 OT DIIS 0.15E+00 1.4 0.00055196 -3799.4454633069 -1.70E+00
4 OT DIIS 0.15E+00 1.4 0.00030941 -3799.7960410002 -3.51E-01
5 OT DIIS 0.15E+00 1.4 0.00017982 -3799.9411058289 -1.45E-01
6 OT DIIS 0.15E+00 1.4 0.00009410 -3800.0008619270 -5.98E-02
7 OT DIIS 0.15E+00 1.4 0.00005181 -3800.0165513477 -1.57E-02
8 OT DIIS 0.15E+00 1.4 0.00002706 -3800.0214607464 -4.91E-03
9 OT DIIS 0.15E+00 1.4 0.00001397 -3800.0228270700 -1.37E-03
10 OT DIIS 0.15E+00 1.4 0.00000884 -3800.0231330972 -3.06E-04
11 OT DIIS 0.15E+00 1.4 0.00000474 -3800.0232798965 -1.47E-04
12 OT DIIS 0.15E+00 1.4 0.00000288 -3800.0233188844 -3.90E-05
13 OT DIIS 0.15E+00 1.4 0.00000178 -3800.0233324366 -1.36E-05
14 OT DIIS 0.15E+00 1.4 0.00000118 -3800.0233370402 -4.60E-06
15 OT DIIS 0.15E+00 1.4 0.00000086 -3800.0233388363 -1.80E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999427 0.0000000573
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000567
Total charge density g-space grids: 0.0000000567
Overlap energy of the core charge distribution: 0.00001334566308
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.96196355383699
Hartree energy: 4106.90045286060922
Exchange-correlation energy: -928.41168421441853
Total energy: -3800.02333883628762
outer SCF iter = 1 RMS gradient = 0.86E-06 energy = -3800.0233388363
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.023338836287621
MD| ***************************************************************************
MD| Step number 22892
MD| Time [fs] 11446.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 36.581778 21.865149
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002333884E+04 -0.379999858422E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00246627 -3794.3771057546 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142888 -3797.6221325430 -3.25E+00
3 OT DIIS 0.15E+00 1.4 0.00056332 -3799.4016737761 -1.78E+00
4 OT DIIS 0.15E+00 1.4 0.00031673 -3799.7660859611 -3.64E-01
5 OT DIIS 0.15E+00 1.4 0.00018602 -3799.9169729826 -1.51E-01
6 OT DIIS 0.15E+00 1.4 0.00009706 -3799.9814294760 -6.45E-02
7 OT DIIS 0.15E+00 1.4 0.00005345 -3799.9982193760 -1.68E-02
8 OT DIIS 0.15E+00 1.4 0.00002799 -3800.0034680072 -5.25E-03
9 OT DIIS 0.15E+00 1.4 0.00001448 -3800.0049352468 -1.47E-03
10 OT DIIS 0.15E+00 1.4 0.00000917 -3800.0052656279 -3.30E-04
11 OT DIIS 0.15E+00 1.4 0.00000491 -3800.0054247247 -1.59E-04
12 OT DIIS 0.15E+00 1.4 0.00000306 -3800.0054657535 -4.10E-05
13 OT DIIS 0.15E+00 1.4 0.00000186 -3800.0054817375 -1.60E-05
14 OT DIIS 0.15E+00 1.4 0.00000127 -3800.0054867519 -5.01E-06
15 OT DIIS 0.15E+00 1.4 0.00000094 -3800.0054889371 -2.19E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999989 0.0000000011
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000005
Total charge density g-space grids: 0.0000000005
Overlap energy of the core charge distribution: 0.00001215016201
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.53111674567936
Hartree energy: 4106.49015348585453
Exchange-correlation energy: -928.55268693681137
Total energy: -3800.00548893709401
outer SCF iter = 1 RMS gradient = 0.94E-06 energy = -3800.0054889371
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.005488937094015
MD| ***************************************************************************
MD| Step number 22900
MD| Time [fs] 11450.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.751032 21.866059
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000548894E+04 -0.379999858755E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00249112 -3794.2623151930 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00144446 -3797.5742760645 -3.31E+00
3 OT DIIS 0.15E+00 1.4 0.00057256 -3799.3950387575 -1.82E+00
4 OT DIIS 0.15E+00 1.4 0.00032211 -3799.7732973057 -3.78E-01
5 OT DIIS 0.15E+00 1.4 0.00019081 -3799.9281506135 -1.55E-01
6 OT DIIS 0.15E+00 1.4 0.00009922 -3799.9961127089 -6.80E-02
7 OT DIIS 0.15E+00 1.4 0.00005406 -3800.0136733968 -1.76E-02
8 OT DIIS 0.15E+00 1.4 0.00002830 -3800.0189977563 -5.32E-03
9 OT DIIS 0.15E+00 1.4 0.00001468 -3800.0204816923 -1.48E-03
10 OT DIIS 0.15E+00 1.4 0.00000921 -3800.0208223513 -3.41E-04
11 OT DIIS 0.15E+00 1.4 0.00000498 -3800.0209801889 -1.58E-04
12 OT DIIS 0.15E+00 1.4 0.00000286 -3800.0210252236 -4.50E-05
13 OT DIIS 0.15E+00 1.5 0.00000178 -3800.0210383400 -1.31E-05
14 OT DIIS 0.15E+00 1.4 0.00000119 -3800.0210427682 -4.43E-06
15 OT DIIS 0.15E+00 1.4 0.00000084 -3800.0210446356 -1.87E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001038 -0.0000001038
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001044
Total charge density g-space grids: -0.0000001044
Overlap energy of the core charge distribution: 0.00001377261425
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.05732397158590
Hartree energy: 4106.10952158275995
Exchange-correlation energy: -928.71381958062216
Total energy: -3800.02104463563956
outer SCF iter = 1 RMS gradient = 0.84E-06 energy = -3800.0210446356
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.021044635639555
MD| ***************************************************************************
MD| Step number 22908
MD| Time [fs] 11454.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 34.703904 21.872228
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002104464E+04 -0.379999859834E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00245887 -3794.4704610622 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142144 -3797.6936888928 -3.22E+00
3 OT DIIS 0.15E+00 1.4 0.00055972 -3799.4495240856 -1.76E+00
4 OT DIIS 0.15E+00 1.4 0.00031358 -3799.8087787854 -3.59E-01
5 OT DIIS 0.15E+00 1.4 0.00018596 -3799.9545071284 -1.46E-01
6 OT DIIS 0.15E+00 1.4 0.00009793 -3800.0183396136 -6.38E-02
7 OT DIIS 0.15E+00 1.4 0.00005341 -3800.0355244359 -1.72E-02
8 OT DIIS 0.15E+00 1.4 0.00002789 -3800.0407521137 -5.23E-03
9 OT DIIS 0.15E+00 1.4 0.00001444 -3800.0421996351 -1.45E-03
10 OT DIIS 0.15E+00 1.4 0.00000910 -3800.0425279338 -3.28E-04
11 OT DIIS 0.15E+00 1.4 0.00000494 -3800.0426822076 -1.54E-04
12 OT DIIS 0.15E+00 1.4 0.00000279 -3800.0427273224 -4.51E-05
13 OT DIIS 0.15E+00 1.4 0.00000177 -3800.0427398219 -1.25E-05
14 OT DIIS 0.15E+00 1.4 0.00000118 -3800.0427443303 -4.51E-06
15 OT DIIS 0.15E+00 1.4 0.00000085 -3800.0427461724 -1.84E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000968 -0.0000000968
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000974
Total charge density g-space grids: -0.0000000974
Overlap energy of the core charge distribution: 0.00001301553347
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.76222282951858
Hartree energy: 4107.02447614571338
Exchange-correlation energy: -928.35537378114441
Total energy: -3800.04274617235751
outer SCF iter = 1 RMS gradient = 0.85E-06 energy = -3800.0427461724
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.042746172357511
MD| ***************************************************************************
MD| Step number 22916
MD| Time [fs] 11458.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 66.624319 21.893651
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004274617E+04 -0.379999861947E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00241769 -3794.6136458891 -3.79E+03
2 OT DIIS 0.15E+00 1.3 0.00140233 -3797.7327900373 -3.12E+00
3 OT DIIS 0.15E+00 1.4 0.00055471 -3799.4506879196 -1.72E+00
4 OT DIIS 0.15E+00 1.4 0.00031030 -3799.8059719191 -3.55E-01
5 OT DIIS 0.15E+00 1.4 0.00017817 -3799.9536536880 -1.48E-01
6 OT DIIS 0.15E+00 1.4 0.00009377 -3800.0122661075 -5.86E-02
7 OT DIIS 0.15E+00 1.4 0.00005232 -3800.0277752987 -1.55E-02
8 OT DIIS 0.15E+00 1.4 0.00002770 -3800.0327907858 -5.02E-03
9 OT DIIS 0.15E+00 1.4 0.00001452 -3800.0342311178 -1.44E-03
10 OT DIIS 0.15E+00 1.4 0.00000911 -3800.0345735310 -3.42E-04
11 OT DIIS 0.15E+00 1.4 0.00000492 -3800.0347329736 -1.59E-04
12 OT DIIS 0.15E+00 1.4 0.00000328 -3800.0347720557 -3.91E-05
13 OT DIIS 0.15E+00 1.4 0.00000203 -3800.0347913386 -1.93E-05
14 OT DIIS 0.15E+00 1.4 0.00000138 -3800.0347979682 -6.63E-06
15 OT DIIS 0.15E+00 1.4 0.00000104 -3800.0348007550 -2.79E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000000110 -0.0000000110
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000116
Total charge density g-space grids: -0.0000000116
Overlap energy of the core charge distribution: 0.00001296897380
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.05701195410256
Hartree energy: 4106.82836233240232
Exchange-correlation energy: -928.44610362849221
Total energy: -3800.03480075499101
outer SCF iter = 1 RMS gradient = 0.10E-05 energy = -3800.0348007550
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.1 0.00000075 -3800.0348028038 -2.05E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000000110 -0.0000000110
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000116
Total charge density g-space grids: -0.0000000116
Overlap energy of the core charge distribution: 0.00001296897380
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.05749474143659
Hartree energy: 4106.82796152486662
Exchange-correlation energy: -928.44618765709242
Total energy: -3800.03480280379245
outer SCF iter = 2 RMS gradient = 0.75E-06 energy = -3800.0348028038
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.034802803792445
MD| ***************************************************************************
MD| Step number 22924
MD| Time [fs] 11462.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 38.016951 21.901339
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003480280E+04 -0.379999863673E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00241953 -3794.6238894433 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140069 -3797.7452338508 -3.12E+00
3 OT DIIS 0.15E+00 1.4 0.00055482 -3799.4541481875 -1.71E+00
4 OT DIIS 0.15E+00 1.4 0.00031198 -3799.8074225278 -3.53E-01
5 OT DIIS 0.15E+00 1.4 0.00018179 -3799.9542857750 -1.47E-01
6 OT DIIS 0.15E+00 1.4 0.00009426 -3800.0156991005 -6.14E-02
7 OT DIIS 0.15E+00 1.4 0.00005176 -3800.0314627545 -1.58E-02
8 OT DIIS 0.15E+00 1.4 0.00002707 -3800.0363711256 -4.91E-03
9 OT DIIS 0.15E+00 1.4 0.00001400 -3800.0377439525 -1.37E-03
10 OT DIIS 0.15E+00 1.4 0.00000880 -3800.0380552047 -3.11E-04
11 OT DIIS 0.15E+00 1.4 0.00000468 -3800.0382017972 -1.47E-04
12 OT DIIS 0.15E+00 1.4 0.00000304 -3800.0382367335 -3.49E-05
13 OT DIIS 0.15E+00 1.4 0.00000167 -3800.0382537095 -1.70E-05
14 OT DIIS 0.15E+00 1.4 0.00000113 -3800.0382576152 -3.91E-06
15 OT DIIS 0.15E+00 1.4 0.00000082 -3800.0382592694 -1.65E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000542 -0.0000000542
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000549
Total charge density g-space grids: -0.0000000549
Overlap energy of the core charge distribution: 0.00001230293529
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.98796728103616
Hartree energy: 4106.15097853904990
Exchange-correlation energy: -928.70313301045644
Total energy: -3800.03825926941317
outer SCF iter = 1 RMS gradient = 0.82E-06 energy = -3800.0382592694
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.038259269413174
MD| ***************************************************************************
MD| Step number 22932
MD| Time [fs] 11466.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 29.428765 21.904915
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003825927E+04 -0.379999865555E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00246958 -3794.3826834688 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142664 -3797.6324797184 -3.25E+00
3 OT DIIS 0.15E+00 1.4 0.00056431 -3799.4001811710 -1.77E+00
4 OT DIIS 0.15E+00 1.4 0.00031612 -3799.7659547556 -3.66E-01
5 OT DIIS 0.15E+00 1.4 0.00018607 -3799.9155793980 -1.50E-01
6 OT DIIS 0.15E+00 1.4 0.00009775 -3799.9796594337 -6.41E-02
7 OT DIIS 0.15E+00 1.4 0.00005388 -3799.9966878920 -1.70E-02
8 OT DIIS 0.15E+00 1.4 0.00002832 -3800.0020007632 -5.31E-03
9 OT DIIS 0.15E+00 1.4 0.00001477 -3800.0034900103 -1.49E-03
10 OT DIIS 0.15E+00 1.4 0.00000915 -3800.0038411663 -3.51E-04
11 OT DIIS 0.15E+00 1.4 0.00000495 -3800.0039970813 -1.56E-04
12 OT DIIS 0.15E+00 1.4 0.00000287 -3800.0040411229 -4.40E-05
13 OT DIIS 0.15E+00 1.4 0.00000185 -3800.0040538828 -1.28E-05
14 OT DIIS 0.15E+00 1.4 0.00000119 -3800.0040589012 -5.02E-06
15 OT DIIS 0.15E+00 1.4 0.00000083 -3800.0040607850 -1.88E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000209 -0.0000000209
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000215
Total charge density g-space grids: -0.0000000215
Overlap energy of the core charge distribution: 0.00001210505913
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.86774179338499
Hartree energy: 4106.96679943790332
Exchange-correlation energy: -928.36452973941095
Total energy: -3800.00406078504102
outer SCF iter = 1 RMS gradient = 0.83E-06 energy = -3800.0040607850
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.004060785041020
MD| ***************************************************************************
MD| Step number 22940
MD| Time [fs] 11470.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.197973 21.905527
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000406079E+04 -0.379999865811E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00248974 -3794.2710182980 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00144121 -3797.5767706192 -3.31E+00
3 OT DIIS 0.15E+00 1.4 0.00057023 -3799.3855231778 -1.81E+00
4 OT DIIS 0.15E+00 1.4 0.00031859 -3799.7593655537 -3.74E-01
5 OT DIIS 0.15E+00 1.4 0.00019013 -3799.9085536138 -1.49E-01
6 OT DIIS 0.15E+00 1.4 0.00009897 -3799.9758706942 -6.73E-02
7 OT DIIS 0.15E+00 1.4 0.00005360 -3799.9935095562 -1.76E-02
8 OT DIIS 0.15E+00 1.4 0.00002802 -3799.9987956602 -5.29E-03
9 OT DIIS 0.15E+00 1.4 0.00001456 -3800.0002670384 -1.47E-03
10 OT DIIS 0.15E+00 1.4 0.00000928 -3800.0006012341 -3.34E-04
11 OT DIIS 0.15E+00 1.4 0.00000502 -3800.0007646349 -1.63E-04
12 OT DIIS 0.15E+00 1.4 0.00000307 -3800.0008090089 -4.44E-05
13 OT DIIS 0.15E+00 1.4 0.00000184 -3800.0008254208 -1.64E-05
14 OT DIIS 0.15E+00 1.4 0.00000128 -3800.0008302216 -4.80E-06
15 OT DIIS 0.15E+00 1.4 0.00000094 -3800.0008324440 -2.22E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001522 -0.0000001522
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001528
Total charge density g-space grids: -0.0000001528
Overlap energy of the core charge distribution: 0.00001602567232
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.12361476726801
Hartree energy: 4106.08137313332918
Exchange-correlation energy: -928.73175198831791
Total energy: -3800.00083244402595
outer SCF iter = 1 RMS gradient = 0.94E-06 energy = -3800.0008324440
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.000832444025946
MD| ***************************************************************************
MD| Step number 22948
MD| Time [fs] 11474.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 31.835349 21.910209
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000083244E+04 -0.379999865913E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00245543 -3794.5084092524 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141782 -3797.7205389666 -3.21E+00
3 OT DIIS 0.15E+00 1.4 0.00056025 -3799.4654053434 -1.74E+00
4 OT DIIS 0.15E+00 1.4 0.00031264 -3799.8261744865 -3.61E-01
5 OT DIIS 0.15E+00 1.4 0.00018239 -3799.9734469459 -1.47E-01
6 OT DIIS 0.15E+00 1.4 0.00009619 -3800.0346072014 -6.12E-02
7 OT DIIS 0.15E+00 1.4 0.00005298 -3800.0510220718 -1.64E-02
8 OT DIIS 0.15E+00 1.4 0.00002779 -3800.0561408444 -5.12E-03
9 OT DIIS 0.15E+00 1.4 0.00001449 -3800.0575730035 -1.43E-03
10 OT DIIS 0.15E+00 1.4 0.00000908 -3800.0579064228 -3.33E-04
11 OT DIIS 0.15E+00 1.4 0.00000491 -3800.0580608277 -1.54E-04
12 OT DIIS 0.15E+00 1.4 0.00000275 -3800.0581056829 -4.49E-05
13 OT DIIS 0.15E+00 1.4 0.00000179 -3800.0581173068 -1.16E-05
14 OT DIIS 0.15E+00 1.4 0.00000116 -3800.0581221010 -4.79E-06
15 OT DIIS 0.15E+00 1.4 0.00000082 -3800.0581238969 -1.80E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001594 -0.0000001594
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001600
Total charge density g-space grids: -0.0000001600
Overlap energy of the core charge distribution: 0.00001295981691
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.67554866839828
Hartree energy: 4106.36674546838185
Exchange-correlation energy: -928.62634661154561
Total energy: -3800.05812389692665
outer SCF iter = 1 RMS gradient = 0.82E-06 energy = -3800.0581238969
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.058123896926645
MD| ***************************************************************************
MD| Step number 22956
MD| Time [fs] 11478.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 65.703418 21.930779
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005812390E+04 -0.379999868706E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00241252 -3794.6542170590 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139767 -3797.7587961661 -3.10E+00
3 OT DIIS 0.15E+00 1.4 0.00055341 -3799.4624545153 -1.70E+00
4 OT DIIS 0.15E+00 1.4 0.00030976 -3799.8152714099 -3.53E-01
5 OT DIIS 0.15E+00 1.4 0.00018109 -3799.9595352124 -1.44E-01
6 OT DIIS 0.15E+00 1.4 0.00009470 -3800.0203503449 -6.08E-02
7 OT DIIS 0.15E+00 1.4 0.00005205 -3800.0363028209 -1.60E-02
8 OT DIIS 0.15E+00 1.4 0.00002722 -3800.0412843330 -4.98E-03
9 OT DIIS 0.15E+00 1.4 0.00001402 -3800.0426737883 -1.39E-03
10 OT DIIS 0.15E+00 1.4 0.00000883 -3800.0429826202 -3.09E-04
11 OT DIIS 0.15E+00 1.4 0.00000468 -3800.0431293627 -1.47E-04
12 OT DIIS 0.15E+00 1.4 0.00000292 -3800.0431656419 -3.63E-05
13 OT DIIS 0.15E+00 1.4 0.00000169 -3800.0431803450 -1.47E-05
14 OT DIIS 0.15E+00 1.4 0.00000114 -3800.0431842867 -3.94E-06
15 OT DIIS 0.15E+00 1.4 0.00000081 -3800.0431859270 -1.64E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000415 -0.0000000415
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000421
Total charge density g-space grids: -0.0000000421
Overlap energy of the core charge distribution: 0.00001182923627
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.25894302673532
Hartree energy: 4107.39095634736987
Exchange-correlation energy: -928.21901274839979
Total energy: -3800.04318592703748
outer SCF iter = 1 RMS gradient = 0.81E-06 energy = -3800.0431859270
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.043185927037484
MD| ***************************************************************************
MD| Step number 22964
MD| Time [fs] 11482.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 34.157164 21.936500
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004318593E+04 -0.379999870789E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00239232 -3794.7382190880 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138604 -3797.7905271103 -3.05E+00
3 OT DIIS 0.15E+00 1.4 0.00054995 -3799.4659365502 -1.68E+00
4 OT DIIS 0.15E+00 1.4 0.00030775 -3799.8145810494 -3.49E-01
5 OT DIIS 0.15E+00 1.4 0.00017839 -3799.9584640505 -1.44E-01
6 OT DIIS 0.15E+00 1.4 0.00009398 -3800.0171381470 -5.87E-02
7 OT DIIS 0.15E+00 1.4 0.00005190 -3800.0328398562 -1.57E-02
8 OT DIIS 0.15E+00 1.4 0.00002695 -3800.0377988442 -4.96E-03
9 OT DIIS 0.15E+00 1.4 0.00001396 -3800.0391557488 -1.36E-03
10 OT DIIS 0.15E+00 1.4 0.00000885 -3800.0394624013 -3.07E-04
11 OT DIIS 0.15E+00 1.4 0.00000473 -3800.0396114763 -1.49E-04
12 OT DIIS 0.15E+00 1.4 0.00000309 -3800.0396477963 -3.63E-05
13 OT DIIS 0.15E+00 1.4 0.00000183 -3800.0396648870 -1.71E-05
14 OT DIIS 0.15E+00 1.4 0.00000124 -3800.0396700120 -5.13E-06
15 OT DIIS 0.15E+00 1.4 0.00000094 -3800.0396720614 -2.05E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998633 0.0000001367
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001360
Total charge density g-space grids: 0.0000001360
Overlap energy of the core charge distribution: 0.00001574998008
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.77086900398763
Hartree energy: 4105.58442060495145
Exchange-correlation energy: -928.92089303834882
Total energy: -3800.03967206140851
outer SCF iter = 1 RMS gradient = 0.94E-06 energy = -3800.0396720614
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.039672061408510
MD| ***************************************************************************
MD| Step number 22972
MD| Time [fs] 11486.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 39.481008 21.944679
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003967206E+04 -0.379999872698E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00242659 -3794.6130500513 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139788 -3797.7473095984 -3.13E+00
3 OT DIIS 0.15E+00 1.4 0.00055449 -3799.4391042363 -1.69E+00
4 OT DIIS 0.15E+00 1.4 0.00031010 -3799.7924107399 -3.53E-01
5 OT DIIS 0.15E+00 1.4 0.00018324 -3799.9355536185 -1.43E-01
6 OT DIIS 0.15E+00 1.4 0.00009561 -3799.9977660271 -6.22E-02
7 OT DIIS 0.15E+00 1.4 0.00005234 -3800.0140170612 -1.63E-02
8 OT DIIS 0.15E+00 1.4 0.00002733 -3800.0190272809 -5.01E-03
9 OT DIIS 0.15E+00 1.4 0.00001409 -3800.0204167863 -1.39E-03
10 OT DIIS 0.15E+00 1.4 0.00000891 -3800.0207282202 -3.11E-04
11 OT DIIS 0.15E+00 1.4 0.00000490 -3800.0208753341 -1.47E-04
12 OT DIIS 0.15E+00 1.4 0.00000270 -3800.0209213050 -4.60E-05
13 OT DIIS 0.15E+00 1.4 0.00000169 -3800.0209335241 -1.22E-05
14 OT DIIS 0.15E+00 1.4 0.00000116 -3800.0209376226 -4.10E-06
15 OT DIIS 0.15E+00 1.4 0.00000081 -3800.0209396059 -1.98E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000457 -0.0000000457
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000463
Total charge density g-space grids: -0.0000000463
Overlap energy of the core charge distribution: 0.00001361796101
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.72521414815765
Hartree energy: 4106.33057551225647
Exchange-correlation energy: -928.60265850231644
Total energy: -3800.02093960591992
outer SCF iter = 1 RMS gradient = 0.81E-06 energy = -3800.0209396059
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.020939605919921
MD| ***************************************************************************
MD| Step number 22980
MD| Time [fs] 11490.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.358086 21.945800
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002093961E+04 -0.379999873730E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00245721 -3794.4289061317 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142151 -3797.6472876386 -3.22E+00
3 OT DIIS 0.15E+00 1.4 0.00056303 -3799.4062501001 -1.76E+00
4 OT DIIS 0.15E+00 1.4 0.00031517 -3799.7701760010 -3.64E-01
5 OT DIIS 0.15E+00 1.4 0.00018577 -3799.9183603448 -1.48E-01
6 OT DIIS 0.15E+00 1.4 0.00009712 -3799.9826037416 -6.42E-02
7 OT DIIS 0.15E+00 1.4 0.00005320 -3799.9995400402 -1.69E-02
8 OT DIIS 0.15E+00 1.4 0.00002786 -3800.0047578864 -5.22E-03
9 OT DIIS 0.15E+00 1.4 0.00001451 -3800.0062118624 -1.45E-03
10 OT DIIS 0.15E+00 1.4 0.00000909 -3800.0065492572 -3.37E-04
11 OT DIIS 0.15E+00 1.4 0.00000485 -3800.0067059361 -1.57E-04
12 OT DIIS 0.15E+00 1.4 0.00000318 -3800.0067434078 -3.75E-05
13 OT DIIS 0.15E+00 1.4 0.00000173 -3800.0067623775 -1.90E-05
14 OT DIIS 0.15E+00 1.4 0.00000118 -3800.0067666678 -4.29E-06
15 OT DIIS 0.15E+00 1.4 0.00000086 -3800.0067684979 -1.83E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001692 -0.0000001692
Core density on regular grids: 1779.9999999993 -0.0000000007
Total charge density on r-space grids: -0.0000001699
Total charge density g-space grids: -0.0000001699
Overlap energy of the core charge distribution: 0.00001278052974
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.99184263244842
Hartree energy: 4106.88473325502309
Exchange-correlation energy: -928.40927278393065
Total energy: -3800.00676849790671
outer SCF iter = 1 RMS gradient = 0.86E-06 energy = -3800.0067684979
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.006768497906705
MD| ***************************************************************************
MD| Step number 22988
MD| Time [fs] 11494.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 33.674025 21.951227
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000676850E+04 -0.379999874102E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00247523 -3794.4163034093 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142888 -3797.6795366957 -3.26E+00
3 OT DIIS 0.15E+00 1.4 0.00056470 -3799.4513991887 -1.77E+00
4 OT DIIS 0.15E+00 1.4 0.00031560 -3799.8173545821 -3.66E-01
5 OT DIIS 0.15E+00 1.4 0.00018317 -3799.9686239851 -1.51E-01
6 OT DIIS 0.15E+00 1.4 0.00009649 -3800.0305457703 -6.19E-02
7 OT DIIS 0.15E+00 1.4 0.00005350 -3800.0470407813 -1.65E-02
8 OT DIIS 0.15E+00 1.4 0.00002825 -3800.0522464288 -5.21E-03
9 OT DIIS 0.15E+00 1.4 0.00001484 -3800.0537219349 -1.48E-03
10 OT DIIS 0.15E+00 1.4 0.00000924 -3800.0540780551 -3.56E-04
11 OT DIIS 0.15E+00 1.4 0.00000504 -3800.0542391480 -1.61E-04
12 OT DIIS 0.15E+00 1.4 0.00000305 -3800.0542847967 -4.56E-05
13 OT DIIS 0.15E+00 1.4 0.00000205 -3800.0542993510 -1.46E-05
14 OT DIIS 0.15E+00 1.4 0.00000132 -3800.0543063494 -7.00E-06
15 OT DIIS 0.15E+00 1.4 0.00000096 -3800.0543088885 -2.54E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000457 -0.0000000457
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000463
Total charge density g-space grids: -0.0000000463
Overlap energy of the core charge distribution: 0.00001261335971
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.78871290378629
Hartree energy: 4105.57317721532127
Exchange-correlation energy: -928.94212723895771
Total energy: -3800.05430888846831
outer SCF iter = 1 RMS gradient = 0.96E-06 energy = -3800.0543088885
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.054308888468313
MD| ***************************************************************************
MD| Step number 22996
MD| Time [fs] 11498.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.269711 21.952757
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005430889E+04 -0.379999876664E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00245379 -3794.4862667352 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141886 -3797.6958810447 -3.21E+00
3 OT DIIS 0.15E+00 1.4 0.00056083 -3799.4466038499 -1.75E+00
4 OT DIIS 0.15E+00 1.4 0.00031515 -3799.8072908592 -3.61E-01
5 OT DIIS 0.15E+00 1.4 0.00018564 -3799.9556585395 -1.48E-01
6 OT DIIS 0.15E+00 1.4 0.00009611 -3800.0199205824 -6.43E-02
7 OT DIIS 0.15E+00 1.4 0.00005250 -3800.0363272759 -1.64E-02
8 OT DIIS 0.15E+00 1.4 0.00002743 -3800.0413545833 -5.03E-03
9 OT DIIS 0.15E+00 1.4 0.00001404 -3800.0427547190 -1.40E-03
10 OT DIIS 0.15E+00 1.4 0.00000886 -3800.0430609572 -3.06E-04
11 OT DIIS 0.15E+00 1.4 0.00000478 -3800.0432066403 -1.46E-04
12 OT DIIS 0.15E+00 1.4 0.00000285 -3800.0432466695 -4.00E-05
13 OT DIIS 0.15E+00 1.4 0.00000170 -3800.0432602401 -1.36E-05
14 OT DIIS 0.15E+00 1.4 0.00000115 -3800.0432642233 -3.98E-06
15 OT DIIS 0.15E+00 1.4 0.00000081 -3800.0432659961 -1.77E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000288 -0.0000000288
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000294
Total charge density g-space grids: -0.0000000294
Overlap energy of the core charge distribution: 0.00001163320051
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.71989607110800
Hartree energy: 4107.78857670816615
Exchange-correlation energy: -928.07766602659251
Total energy: -3800.04326599609476
outer SCF iter = 1 RMS gradient = 0.81E-06 energy = -3800.0432659961
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.043265996094760
MD| ***************************************************************************
MD| Step number 23004
MD| Time [fs] 11502.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 27.639130 21.955369
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004326600E+04 -0.379999878708E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00239572 -3794.7387066239 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138833 -3797.8001244846 -3.06E+00
3 OT DIIS 0.15E+00 1.4 0.00054818 -3799.4811863249 -1.68E+00
4 OT DIIS 0.15E+00 1.4 0.00030644 -3799.8267206808 -3.46E-01
5 OT DIIS 0.15E+00 1.4 0.00017724 -3799.9697467864 -1.43E-01
6 OT DIIS 0.15E+00 1.4 0.00009349 -3800.0277040302 -5.80E-02
7 OT DIIS 0.15E+00 1.4 0.00005215 -3800.0431855970 -1.55E-02
8 OT DIIS 0.15E+00 1.4 0.00002740 -3800.0481675493 -4.98E-03
9 OT DIIS 0.15E+00 1.4 0.00001441 -3800.0495610163 -1.39E-03
10 OT DIIS 0.15E+00 1.4 0.00000895 -3800.0498998359 -3.39E-04
11 OT DIIS 0.15E+00 1.4 0.00000485 -3800.0500541846 -1.54E-04
12 OT DIIS 0.15E+00 1.4 0.00000333 -3800.0500907161 -3.65E-05
13 OT DIIS 0.15E+00 1.4 0.00000201 -3800.0501115279 -2.08E-05
14 OT DIIS 0.15E+00 1.4 0.00000136 -3800.0501184786 -6.95E-06
15 OT DIIS 0.15E+00 1.4 0.00000104 -3800.0501212725 -2.79E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1779.9999999862 0.0000000138
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000132
Total charge density g-space grids: 0.0000000132
Overlap energy of the core charge distribution: 0.00001375671909
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.51440318894583
Hartree energy: 4106.49769550810743
Exchange-correlation energy: -928.58814934425027
Total energy: -3800.05012127245664
outer SCF iter = 1 RMS gradient = 0.10E-05 energy = -3800.0501212725
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000075 -3800.0501233755 -2.10E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1779.9999999862 0.0000000138
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000132
Total charge density g-space grids: 0.0000000132
Overlap energy of the core charge distribution: 0.00001375671909
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.51536128241469
Hartree energy: 4106.49690712492338
Exchange-correlation energy: -928.58832115759878
Total energy: -3800.05012337552080
outer SCF iter = 2 RMS gradient = 0.75E-06 energy = -3800.0501233755
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.050123375520798
MD| ***************************************************************************
MD| Step number 23012
MD| Time [fs] 11506.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.324212 21.956911
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005012338E+04 -0.379999881057E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00238029 -3794.8355484853 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137532 -3797.8555628985 -3.02E+00
3 OT DIIS 0.15E+00 1.4 0.00054195 -3799.4986310554 -1.64E+00
4 OT DIIS 0.15E+00 1.4 0.00030319 -3799.8365813098 -3.38E-01
5 OT DIIS 0.15E+00 1.4 0.00017906 -3799.9740179848 -1.37E-01
6 OT DIIS 0.15E+00 1.4 0.00009333 -3800.0338031180 -5.98E-02
7 OT DIIS 0.15E+00 1.5 0.00005082 -3800.0493686751 -1.56E-02
8 OT DIIS 0.15E+00 1.4 0.00002668 -3800.0540818531 -4.71E-03
9 OT DIIS 0.15E+00 1.4 0.00001384 -3800.0554058597 -1.32E-03
10 OT DIIS 0.15E+00 1.4 0.00000881 -3800.0557062912 -3.00E-04
11 OT DIIS 0.15E+00 1.4 0.00000488 -3800.0558512758 -1.45E-04
12 OT DIIS 0.15E+00 1.4 0.00000271 -3800.0558976078 -4.63E-05
13 OT DIIS 0.15E+00 1.4 0.00000176 -3800.0559099331 -1.23E-05
14 OT DIIS 0.15E+00 1.4 0.00000125 -3800.0559145613 -4.63E-06
15 OT DIIS 0.15E+00 1.4 0.00000091 -3800.0559169876 -2.43E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000217 -0.0000000217
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000223
Total charge density g-space grids: -0.0000000223
Overlap energy of the core charge distribution: 0.00001107024450
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.45013239924356
Hartree energy: 4106.53837032267165
Exchange-correlation energy: -928.57034639776361
Total energy: -3800.05591698758235
outer SCF iter = 1 RMS gradient = 0.91E-06 energy = -3800.0559169876
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.055916987582350
MD| ***************************************************************************
MD| Step number 23020
MD| Time [fs] 11510.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 59.271109 21.973926
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005591699E+04 -0.379999883661E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00239257 -3794.7157343903 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138892 -3797.7723904465 -3.06E+00
3 OT DIIS 0.15E+00 1.4 0.00054645 -3799.4589487687 -1.69E+00
4 OT DIIS 0.15E+00 1.4 0.00030692 -3799.8037593091 -3.45E-01
5 OT DIIS 0.15E+00 1.4 0.00017896 -3799.9472610214 -1.44E-01
6 OT DIIS 0.15E+00 1.4 0.00009442 -3800.0069488880 -5.97E-02
7 OT DIIS 0.15E+00 1.4 0.00005229 -3800.0228778174 -1.59E-02
8 OT DIIS 0.15E+00 1.4 0.00002750 -3800.0279232557 -5.05E-03
9 OT DIIS 0.15E+00 1.4 0.00001421 -3800.0293435954 -1.42E-03
10 OT DIIS 0.15E+00 1.4 0.00000896 -3800.0296638865 -3.20E-04
11 OT DIIS 0.15E+00 1.4 0.00000479 -3800.0298155652 -1.52E-04
12 OT DIIS 0.15E+00 1.4 0.00000302 -3800.0298539014 -3.83E-05
13 OT DIIS 0.15E+00 1.4 0.00000187 -3800.0298691902 -1.53E-05
14 OT DIIS 0.15E+00 1.4 0.00000127 -3800.0298744160 -5.23E-06
15 OT DIIS 0.15E+00 1.4 0.00000094 -3800.0298766116 -2.20E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999052 0.0000000948
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000941
Total charge density g-space grids: 0.0000000941
Overlap energy of the core charge distribution: 0.00001060381576
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.44914166677563
Hartree energy: 4108.00754113179210
Exchange-correlation energy: -928.01248563201989
Total energy: -3800.02987661161569
outer SCF iter = 1 RMS gradient = 0.94E-06 energy = -3800.0298766116
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.029876611615691
MD| ***************************************************************************
MD| Step number 23028
MD| Time [fs] 11514.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 37.841525 21.981136
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002987661E+04 -0.379999885072E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00236120 -3794.8651840484 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137039 -3797.8409445666 -2.98E+00
3 OT DIIS 0.15E+00 1.4 0.00054019 -3799.4823627037 -1.64E+00
4 OT DIIS 0.15E+00 1.4 0.00030318 -3799.8189328577 -3.37E-01
5 OT DIIS 0.15E+00 1.4 0.00017358 -3799.9616366044 -1.43E-01
6 OT DIIS 0.15E+00 1.4 0.00009131 -3800.0178636265 -5.62E-02
7 OT DIIS 0.15E+00 1.4 0.00005082 -3800.0326931567 -1.48E-02
8 OT DIIS 0.15E+00 1.4 0.00002672 -3800.0374440543 -4.75E-03
9 OT DIIS 0.15E+00 1.4 0.00001391 -3800.0387806090 -1.34E-03
10 OT DIIS 0.15E+00 1.4 0.00000867 -3800.0390940547 -3.13E-04
11 OT DIIS 0.15E+00 1.4 0.00000456 -3800.0392378294 -1.44E-04
12 OT DIIS 0.15E+00 1.4 0.00000306 -3800.0392693557 -3.15E-05
13 OT DIIS 0.15E+00 1.4 0.00000164 -3800.0392869386 -1.76E-05
14 OT DIIS 0.15E+00 1.4 0.00000107 -3800.0392910125 -4.07E-06
15 OT DIIS 0.15E+00 1.4 0.00000078 -3800.0392925220 -1.51E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998854 0.0000001146
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001140
Total charge density g-space grids: 0.0000001140
Overlap energy of the core charge distribution: 0.00001464837374
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.09395174337169
Hartree energy: 4106.11217701364239
Exchange-correlation energy: -928.77135154542168
Total energy: -3800.03929252201124
outer SCF iter = 1 RMS gradient = 0.78E-06 energy = -3800.0392925220
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.039292522011237
MD| ***************************************************************************
MD| Step number 23036
MD| Time [fs] 11518.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 39.632609 21.989126
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003929252E+04 -0.379999886902E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00236432 -3794.8454215607 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00136327 -3797.8224434482 -2.98E+00
3 OT DIIS 0.15E+00 1.4 0.00053755 -3799.4325568608 -1.61E+00
4 OT DIIS 0.15E+00 1.4 0.00030173 -3799.7634156522 -3.31E-01
5 OT DIIS 0.15E+00 1.4 0.00017879 -3799.8985743867 -1.35E-01
6 OT DIIS 0.15E+00 1.4 0.00009250 -3799.9581458945 -5.96E-02
7 OT DIIS 0.15E+00 1.4 0.00005043 -3799.9733499724 -1.52E-02
8 OT DIIS 0.15E+00 1.4 0.00002643 -3799.9779857321 -4.64E-03
9 OT DIIS 0.15E+00 1.4 0.00001359 -3799.9792907517 -1.31E-03
10 OT DIIS 0.15E+00 1.4 0.00000869 -3799.9795782193 -2.87E-04
11 OT DIIS 0.15E+00 1.4 0.00000479 -3799.9797188155 -1.41E-04
12 OT DIIS 0.15E+00 1.4 0.00000265 -3799.9797631524 -4.43E-05
13 OT DIIS 0.15E+00 1.4 0.00000166 -3799.9797751598 -1.20E-05
14 OT DIIS 0.15E+00 1.4 0.00000118 -3799.9797791438 -3.98E-06
15 OT DIIS 0.15E+00 1.4 0.00000085 -3799.9797812600 -2.12E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000468 -0.0000000468
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000474
Total charge density g-space grids: -0.0000000474
Overlap energy of the core charge distribution: 0.00001285048325
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.36988542997688
Hartree energy: 4107.39117062288824
Exchange-correlation energy: -928.26676578139836
Total energy: -3799.97978126002818
outer SCF iter = 1 RMS gradient = 0.85E-06 energy = -3799.9797812600
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.979781260028176
MD| ***************************************************************************
MD| Step number 23044
MD| Time [fs] 11522.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 65.151639 22.008595
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997978126E+04 -0.379999886041E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00244707 -3794.4856049102 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141557 -3797.6779885758 -3.19E+00
3 OT DIIS 0.15E+00 1.4 0.00055683 -3799.4217524845 -1.74E+00
4 OT DIIS 0.15E+00 1.4 0.00031183 -3799.7775011998 -3.56E-01
5 OT DIIS 0.15E+00 1.4 0.00018192 -3799.9248087863 -1.47E-01
6 OT DIIS 0.15E+00 1.4 0.00009570 -3799.9862652010 -6.15E-02
7 OT DIIS 0.15E+00 1.4 0.00005319 -3800.0025651896 -1.63E-02
8 OT DIIS 0.15E+00 1.4 0.00002788 -3800.0077664347 -5.20E-03
9 OT DIIS 0.15E+00 1.4 0.00001461 -3800.0092106564 -1.44E-03
10 OT DIIS 0.15E+00 1.4 0.00000907 -3800.0095565740 -3.46E-04
11 OT DIIS 0.15E+00 1.4 0.00000481 -3800.0097134649 -1.57E-04
12 OT DIIS 0.15E+00 1.4 0.00000314 -3800.0097500248 -3.66E-05
13 OT DIIS 0.15E+00 1.4 0.00000184 -3800.0097672488 -1.72E-05
14 OT DIIS 0.15E+00 1.4 0.00000120 -3800.0097722727 -5.02E-06
15 OT DIIS 0.15E+00 1.4 0.00000088 -3800.0097741708 -1.90E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000551 -0.0000000551
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000557
Total charge density g-space grids: -0.0000000557
Overlap energy of the core charge distribution: 0.00001266003264
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.16751146649040
Hartree energy: 4106.78245537147177
Exchange-correlation energy: -928.48566928681817
Total energy: -3800.00977417080048
outer SCF iter = 1 RMS gradient = 0.88E-06 energy = -3800.0097741708
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.009774170800483
MD| ***************************************************************************
MD| Step number 23052
MD| Time [fs] 11526.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 29.699030 22.012052
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000977417E+04 -0.379999886532E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00250255 -3794.2630906225 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00145018 -3797.6049229101 -3.34E+00
3 OT DIIS 0.15E+00 1.4 0.00057073 -3799.4379184284 -1.83E+00
4 OT DIIS 0.15E+00 1.4 0.00032093 -3799.8114542397 -3.74E-01
5 OT DIIS 0.15E+00 1.4 0.00019099 -3799.9641298025 -1.53E-01
6 OT DIIS 0.15E+00 1.4 0.00009923 -3800.0324063800 -6.83E-02
7 OT DIIS 0.15E+00 1.4 0.00005407 -3800.0500902451 -1.77E-02
8 OT DIIS 0.15E+00 1.4 0.00002819 -3800.0554719703 -5.38E-03
9 OT DIIS 0.15E+00 1.4 0.00001459 -3800.0569582432 -1.49E-03
10 OT DIIS 0.15E+00 1.4 0.00000928 -3800.0572911186 -3.33E-04
11 OT DIIS 0.15E+00 1.4 0.00000494 -3800.0574536332 -1.63E-04
12 OT DIIS 0.15E+00 1.4 0.00000292 -3800.0574964280 -4.28E-05
13 OT DIIS 0.15E+00 1.5 0.00000173 -3800.0575104776 -1.40E-05
14 OT DIIS 0.15E+00 1.4 0.00000116 -3800.0575145082 -4.03E-06
15 OT DIIS 0.15E+00 1.4 0.00000083 -3800.0575161802 -1.67E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999701 0.0000000299
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000293
Total charge density g-space grids: 0.0000000293
Overlap energy of the core charge distribution: 0.00001247973159
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.39168307392538
Hartree energy: 4106.57578638204541
Exchange-correlation energy: -928.55091373393520
Total energy: -3800.05751618021077
outer SCF iter = 1 RMS gradient = 0.83E-06 energy = -3800.0575161802
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.057516180210769
MD| ***************************************************************************
MD| Step number 23060
MD| Time [fs] 11530.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 35.535086 22.018108
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005751618E+04 -0.379999889158E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00242405 -3794.6010782766 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140553 -3797.7376628287 -3.14E+00
3 OT DIIS 0.15E+00 1.4 0.00055184 -3799.4611212399 -1.72E+00
4 OT DIIS 0.15E+00 1.4 0.00031036 -3799.8114976816 -3.50E-01
5 OT DIIS 0.15E+00 1.4 0.00018121 -3799.9574238928 -1.46E-01
6 OT DIIS 0.15E+00 1.4 0.00009477 -3800.0184638938 -6.10E-02
7 OT DIIS 0.15E+00 1.4 0.00005268 -3800.0343078565 -1.58E-02
8 OT DIIS 0.15E+00 1.4 0.00002805 -3800.0393660656 -5.06E-03
9 OT DIIS 0.15E+00 1.4 0.00001478 -3800.0408356335 -1.47E-03
10 OT DIIS 0.15E+00 1.4 0.00000919 -3800.0411921451 -3.57E-04
11 OT DIIS 0.15E+00 1.4 0.00000501 -3800.0413512911 -1.59E-04
12 OT DIIS 0.15E+00 1.4 0.00000284 -3800.0413984174 -4.71E-05
13 OT DIIS 0.15E+00 1.4 0.00000191 -3800.0414107409 -1.23E-05
14 OT DIIS 0.15E+00 1.4 0.00000127 -3800.0414163557 -5.61E-06
15 OT DIIS 0.15E+00 1.4 0.00000090 -3800.0414187488 -2.39E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998988 0.0000001012
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001006
Total charge density g-space grids: 0.0000001006
Overlap energy of the core charge distribution: 0.00001339124052
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.53827039968564
Hartree energy: 4107.19746817457963
Exchange-correlation energy: -928.30308633237382
Total energy: -3800.04141874884681
outer SCF iter = 1 RMS gradient = 0.90E-06 energy = -3800.0414187488
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.041418748846809
MD| ***************************************************************************
MD| Step number 23068
MD| Time [fs] 11534.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.488713 22.018764
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004141875E+04 -0.379999891056E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00232585 -3795.0530458938 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00134972 -3797.9402570254 -2.89E+00
3 OT DIIS 0.15E+00 1.4 0.00053102 -3799.5318316155 -1.59E+00
4 OT DIIS 0.15E+00 1.4 0.00029883 -3799.8557750770 -3.24E-01
5 OT DIIS 0.15E+00 1.4 0.00017106 -3799.9936157748 -1.38E-01
6 OT DIIS 0.15E+00 1.4 0.00008898 -3800.0481393857 -5.45E-02
7 OT DIIS 0.15E+00 1.5 0.00004950 -3800.0621023865 -1.40E-02
8 OT DIIS 0.15E+00 1.4 0.00002609 -3800.0665838157 -4.48E-03
9 OT DIIS 0.15E+00 1.4 0.00001358 -3800.0678639174 -1.28E-03
10 OT DIIS 0.15E+00 1.4 0.00000839 -3800.0681667414 -3.03E-04
11 OT DIIS 0.15E+00 1.4 0.00000450 -3800.0682998053 -1.33E-04
12 OT DIIS 0.15E+00 1.4 0.00000302 -3800.0683309622 -3.12E-05
13 OT DIIS 0.15E+00 1.4 0.00000156 -3800.0683487344 -1.78E-05
14 OT DIIS 0.15E+00 1.4 0.00000104 -3800.0683524697 -3.74E-06
15 OT DIIS 0.15E+00 1.4 0.00000076 -3800.0683539644 -1.49E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000803 -0.0000000803
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000809
Total charge density g-space grids: -0.0000000809
Overlap energy of the core charge distribution: 0.00001451608227
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.28892196427569
Hartree energy: 4106.65335094075817
Exchange-correlation energy: -928.53655700349850
Total energy: -3800.06835396435963
outer SCF iter = 1 RMS gradient = 0.76E-06 energy = -3800.0683539644
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.068353964359630
MD| ***************************************************************************
MD| Step number 23076
MD| Time [fs] 11538.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 41.193634 22.027290
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380006835396E+04 -0.379999894144E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00235926 -3794.9134348004 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00136157 -3797.8787276607 -2.97E+00
3 OT DIIS 0.15E+00 1.4 0.00053760 -3799.4865902821 -1.61E+00
4 OT DIIS 0.15E+00 1.4 0.00030065 -3799.8181364733 -3.32E-01
5 OT DIIS 0.15E+00 1.4 0.00017865 -3799.9513641731 -1.33E-01
6 OT DIIS 0.15E+00 1.4 0.00009361 -3800.0101770903 -5.88E-02
7 OT DIIS 0.15E+00 1.4 0.00005114 -3800.0257796795 -1.56E-02
8 OT DIIS 0.15E+00 1.4 0.00002673 -3800.0305663073 -4.79E-03
9 OT DIIS 0.15E+00 1.4 0.00001384 -3800.0318968754 -1.33E-03
10 OT DIIS 0.15E+00 1.4 0.00000866 -3800.0322006732 -3.04E-04
11 OT DIIS 0.15E+00 1.4 0.00000473 -3800.0323391625 -1.38E-04
12 OT DIIS 0.15E+00 1.4 0.00000253 -3800.0323819449 -4.28E-05
13 OT DIIS 0.15E+00 1.4 0.00000158 -3800.0323922228 -1.03E-05
14 OT DIIS 0.15E+00 1.4 0.00000106 -3800.0323957048 -3.48E-06
15 OT DIIS 0.15E+00 1.4 0.00000073 -3800.0323972565 -1.55E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001896 -0.0000001896
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001903
Total charge density g-space grids: -0.0000001903
Overlap energy of the core charge distribution: 0.00001119442467
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.24503905926031
Hartree energy: 4107.43527340863966
Exchange-correlation energy: -928.23863653681701
Total energy: -3800.03239725647063
outer SCF iter = 1 RMS gradient = 0.73E-06 energy = -3800.0323972565
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.032397256470631
MD| ***************************************************************************
MD| Step number 23084
MD| Time [fs] 11542.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.708071 22.028035
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003239726E+04 -0.379999895626E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00242265 -3794.6080564784 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139938 -3797.7349647156 -3.13E+00
3 OT DIIS 0.15E+00 1.4 0.00055369 -3799.4371275330 -1.70E+00
4 OT DIIS 0.15E+00 1.4 0.00030960 -3799.7906761744 -3.54E-01
5 OT DIIS 0.15E+00 1.4 0.00017934 -3799.9369126930 -1.46E-01
6 OT DIIS 0.15E+00 1.4 0.00009397 -3799.9967002433 -5.98E-02
7 OT DIIS 0.15E+00 1.4 0.00005215 -3800.0123455200 -1.56E-02
8 OT DIIS 0.15E+00 1.4 0.00002732 -3800.0173496348 -5.00E-03
9 OT DIIS 0.15E+00 1.4 0.00001413 -3800.0187471623 -1.40E-03
10 OT DIIS 0.15E+00 1.4 0.00000889 -3800.0190646980 -3.18E-04
11 OT DIIS 0.15E+00 1.4 0.00000474 -3800.0192142729 -1.50E-04
12 OT DIIS 0.15E+00 1.4 0.00000305 -3800.0192507756 -3.65E-05
13 OT DIIS 0.15E+00 1.4 0.00000180 -3800.0192670433 -1.63E-05
14 OT DIIS 0.15E+00 1.4 0.00000121 -3800.0192717547 -4.71E-06
15 OT DIIS 0.15E+00 1.4 0.00000089 -3800.0192736638 -1.91E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999067 0.0000000933
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000927
Total charge density g-space grids: 0.0000000927
Overlap energy of the core charge distribution: 0.00001285672669
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.21257015200308
Hartree energy: 4106.74305836899475
Exchange-correlation energy: -928.50083065957097
Total energy: -3800.01927366382461
outer SCF iter = 1 RMS gradient = 0.89E-06 energy = -3800.0192736638
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.019273663824606
MD| ***************************************************************************
MD| Step number 23092
MD| Time [fs] 11546.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 30.404655 22.031733
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001927366E+04 -0.379999896523E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243725 -3794.5565006406 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140906 -3797.7230235328 -3.17E+00
3 OT DIIS 0.15E+00 1.4 0.00055598 -3799.4496131086 -1.73E+00
4 OT DIIS 0.15E+00 1.4 0.00031205 -3799.8049373918 -3.55E-01
5 OT DIIS 0.15E+00 1.4 0.00018376 -3799.9506747114 -1.46E-01
6 OT DIIS 0.15E+00 1.4 0.00009591 -3800.0135910570 -6.29E-02
7 OT DIIS 0.15E+00 1.4 0.00005271 -3800.0300137238 -1.64E-02
8 OT DIIS 0.15E+00 1.4 0.00002756 -3800.0351462798 -5.13E-03
9 OT DIIS 0.15E+00 1.4 0.00001422 -3800.0365745324 -1.43E-03
10 OT DIIS 0.15E+00 1.4 0.00000904 -3800.0368921080 -3.18E-04
11 OT DIIS 0.15E+00 1.4 0.00000488 -3800.0370460193 -1.54E-04
12 OT DIIS 0.15E+00 1.4 0.00000297 -3800.0370877503 -4.17E-05
13 OT DIIS 0.15E+00 1.4 0.00000181 -3800.0371028166 -1.51E-05
14 OT DIIS 0.15E+00 1.4 0.00000124 -3800.0371074317 -4.62E-06
15 OT DIIS 0.15E+00 1.4 0.00000091 -3800.0371094946 -2.06E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999550 0.0000000450
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000443
Total charge density g-space grids: 0.0000000443
Overlap energy of the core charge distribution: 0.00001426568609
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.02111444383308
Hartree energy: 4107.58674098852316
Exchange-correlation energy: -928.17089481066887
Total energy: -3800.03710949460492
outer SCF iter = 1 RMS gradient = 0.91E-06 energy = -3800.0371094946
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.037109494604920
MD| ***************************************************************************
MD| Step number 23100
MD| Time [fs] 11550.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.595988 22.032421
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003710949E+04 -0.379999898201E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00242532 -3794.5805995969 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140237 -3797.7165737605 -3.14E+00
3 OT DIIS 0.15E+00 1.4 0.00055092 -3799.4270209086 -1.71E+00
4 OT DIIS 0.15E+00 1.4 0.00031007 -3799.7755255728 -3.49E-01
5 OT DIIS 0.15E+00 1.4 0.00018073 -3799.9213814585 -1.46E-01
6 OT DIIS 0.15E+00 1.4 0.00009439 -3799.9821906401 -6.08E-02
7 OT DIIS 0.15E+00 1.4 0.00005235 -3799.9979583705 -1.58E-02
8 OT DIIS 0.15E+00 1.4 0.00002763 -3800.0029797546 -5.02E-03
9 OT DIIS 0.15E+00 1.4 0.00001428 -3800.0044180249 -1.44E-03
10 OT DIIS 0.15E+00 1.4 0.00000901 -3800.0047409129 -3.23E-04
11 OT DIIS 0.15E+00 1.4 0.00000482 -3800.0048943352 -1.53E-04
12 OT DIIS 0.15E+00 1.4 0.00000297 -3800.0049336221 -3.93E-05
13 OT DIIS 0.15E+00 1.4 0.00000180 -3800.0049482949 -1.47E-05
14 OT DIIS 0.15E+00 1.4 0.00000118 -3800.0049529172 -4.62E-06
15 OT DIIS 0.15E+00 1.4 0.00000085 -3800.0049546534 -1.74E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000812 -0.0000000812
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000818
Total charge density g-space grids: -0.0000000818
Overlap energy of the core charge distribution: 0.00001155323055
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.98516863759232
Hartree energy: 4106.91805356770419
Exchange-correlation energy: -928.43410402995255
Total energy: -3800.00495465340282
outer SCF iter = 1 RMS gradient = 0.85E-06 energy = -3800.0049546534
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.004954653402820
MD| ***************************************************************************
MD| Step number 23108
MD| Time [fs] 11554.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 45.933252 22.042899
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000495465E+04 -0.379999898463E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00241832 -3794.6311743619 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140054 -3797.7502425419 -3.12E+00
3 OT DIIS 0.15E+00 1.4 0.00055067 -3799.4591286631 -1.71E+00
4 OT DIIS 0.15E+00 1.4 0.00031062 -3799.8064613001 -3.47E-01
5 OT DIIS 0.15E+00 1.4 0.00017897 -3799.9544880585 -1.48E-01
6 OT DIIS 0.15E+00 1.4 0.00009272 -3800.0143078677 -5.98E-02
7 OT DIIS 0.15E+00 1.4 0.00005134 -3800.0294810997 -1.52E-02
8 OT DIIS 0.15E+00 1.4 0.00002721 -3800.0342787927 -4.80E-03
9 OT DIIS 0.15E+00 1.4 0.00001419 -3800.0356706474 -1.39E-03
10 OT DIIS 0.15E+00 1.4 0.00000887 -3800.0359966178 -3.26E-04
11 OT DIIS 0.15E+00 1.4 0.00000473 -3800.0361469965 -1.50E-04
12 OT DIIS 0.15E+00 1.4 0.00000316 -3800.0361817972 -3.48E-05
13 OT DIIS 0.15E+00 1.4 0.00000173 -3800.0362005001 -1.87E-05
14 OT DIIS 0.15E+00 1.4 0.00000115 -3800.0362049683 -4.47E-06
15 OT DIIS 0.15E+00 1.4 0.00000085 -3800.0362067219 -1.75E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000574 -0.0000000574
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000580
Total charge density g-space grids: -0.0000000580
Overlap energy of the core charge distribution: 0.00001262943326
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.61184703268100
Hartree energy: 4107.17553789154044
Exchange-correlation energy: -928.34951989354681
Total energy: -3800.03620672187117
outer SCF iter = 1 RMS gradient = 0.85E-06 energy = -3800.0362067219
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.036206721871167
MD| ***************************************************************************
MD| Step number 23116
MD| Time [fs] 11558.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.218020 22.043413
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003620672E+04 -0.379999900089E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00240583 -3794.7234709894 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138738 -3797.8065524092 -3.08E+00
3 OT DIIS 0.15E+00 1.4 0.00054551 -3799.4741529982 -1.67E+00
4 OT DIIS 0.15E+00 1.4 0.00030656 -3799.8147407072 -3.41E-01
5 OT DIIS 0.15E+00 1.4 0.00018141 -3799.9542602391 -1.40E-01
6 OT DIIS 0.15E+00 1.4 0.00009517 -3800.0149428200 -6.07E-02
7 OT DIIS 0.15E+00 1.4 0.00005251 -3800.0309754777 -1.60E-02
8 OT DIIS 0.15E+00 1.5 0.00002752 -3800.0360362892 -5.06E-03
9 OT DIIS 0.15E+00 1.4 0.00001413 -3800.0374595785 -1.42E-03
10 OT DIIS 0.15E+00 1.4 0.00000896 -3800.0377719132 -3.12E-04
11 OT DIIS 0.15E+00 1.4 0.00000489 -3800.0379208531 -1.49E-04
12 OT DIIS 0.15E+00 1.4 0.00000256 -3800.0379671656 -4.63E-05
13 OT DIIS 0.15E+00 1.4 0.00000158 -3800.0379778823 -1.07E-05
14 OT DIIS 0.15E+00 1.4 0.00000107 -3800.0379813062 -3.42E-06
15 OT DIIS 0.15E+00 1.4 0.00000073 -3800.0379829078 -1.60E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999975 0.0000000025
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000019
Total charge density g-space grids: 0.0000000019
Overlap energy of the core charge distribution: 0.00001306104585
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.26808658166829
Hartree energy: 4107.41843489838720
Exchange-correlation energy: -928.25043306694647
Total energy: -3800.03798290782288
outer SCF iter = 1 RMS gradient = 0.73E-06 energy = -3800.0379829078
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.037982907822879
MD| ***************************************************************************
MD| Step number 23124
MD| Time [fs] 11562.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 33.247264 22.048290
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003798291E+04 -0.379999901786E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00235925 -3794.9083826060 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00136313 -3797.8742983355 -2.97E+00
3 OT DIIS 0.15E+00 1.4 0.00053782 -3799.4895404281 -1.62E+00
4 OT DIIS 0.15E+00 1.4 0.00030233 -3799.8222830545 -3.33E-01
5 OT DIIS 0.15E+00 1.4 0.00017516 -3799.9620290191 -1.40E-01
6 OT DIIS 0.15E+00 1.4 0.00009113 -3800.0193511487 -5.73E-02
7 OT DIIS 0.15E+00 1.4 0.00005034 -3800.0340652673 -1.47E-02
8 OT DIIS 0.15E+00 1.4 0.00002635 -3800.0387043809 -4.64E-03
9 OT DIIS 0.15E+00 1.4 0.00001353 -3800.0400077587 -1.30E-03
10 OT DIIS 0.15E+00 1.4 0.00000859 -3800.0402941067 -2.86E-04
11 OT DIIS 0.15E+00 1.4 0.00000461 -3800.0404338378 -1.40E-04
12 OT DIIS 0.15E+00 1.4 0.00000301 -3800.0404681843 -3.43E-05
13 OT DIIS 0.15E+00 1.4 0.00000174 -3800.0404846611 -1.65E-05
14 OT DIIS 0.15E+00 1.4 0.00000119 -3800.0404891271 -4.47E-06
15 OT DIIS 0.15E+00 1.4 0.00000089 -3800.0404910223 -1.90E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000011 -0.0000000011
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000017
Total charge density g-space grids: -0.0000000017
Overlap energy of the core charge distribution: 0.00001411205514
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.52844589783990
Hartree energy: 4106.49690899042707
Exchange-correlation energy: -928.59177564059837
Total energy: -3800.04049102225463
outer SCF iter = 1 RMS gradient = 0.89E-06 energy = -3800.0404910223
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.040491022254628
MD| ***************************************************************************
MD| Step number 23132
MD| Time [fs] 11566.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 59.060528 22.064348
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004049102E+04 -0.379999903586E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00235065 -3794.9489359915 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00136060 -3797.8951924655 -2.95E+00
3 OT DIIS 0.15E+00 1.4 0.00053834 -3799.5080188204 -1.61E+00
4 OT DIIS 0.15E+00 1.4 0.00030202 -3799.8421136175 -3.34E-01
5 OT DIIS 0.15E+00 1.4 0.00017444 -3799.9815669042 -1.39E-01
6 OT DIIS 0.15E+00 1.4 0.00009147 -3800.0379817271 -5.64E-02
7 OT DIIS 0.15E+00 1.4 0.00005085 -3800.0527490608 -1.48E-02
8 OT DIIS 0.15E+00 1.4 0.00002681 -3800.0574761920 -4.73E-03
9 OT DIIS 0.15E+00 1.4 0.00001379 -3800.0588253513 -1.35E-03
10 OT DIIS 0.15E+00 1.4 0.00000867 -3800.0591254030 -3.00E-04
11 OT DIIS 0.15E+00 1.4 0.00000467 -3800.0592662753 -1.41E-04
12 OT DIIS 0.15E+00 1.4 0.00000291 -3800.0593032194 -3.69E-05
13 OT DIIS 0.15E+00 1.4 0.00000181 -3800.0593171227 -1.39E-05
14 OT DIIS 0.15E+00 1.4 0.00000118 -3800.0593219693 -4.85E-06
15 OT DIIS 0.15E+00 1.4 0.00000086 -3800.0593237500 -1.78E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001631 -0.0000001631
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001637
Total charge density g-space grids: -0.0000001637
Overlap energy of the core charge distribution: 0.00001370750524
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.69653134206101
Hartree energy: 4107.80210145903220
Exchange-correlation energy: -928.08388587659886
Total energy: -3800.05932374997838
outer SCF iter = 1 RMS gradient = 0.86E-06 energy = -3800.0593237500
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.059323749978375
MD| ***************************************************************************
MD| Step number 23140
MD| Time [fs] 11570.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 29.626698 22.067617
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005932375E+04 -0.379999906192E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00238830 -3794.7671214631 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138341 -3797.8091738795 -3.04E+00
3 OT DIIS 0.15E+00 1.4 0.00054607 -3799.4781196159 -1.67E+00
4 OT DIIS 0.15E+00 1.4 0.00030707 -3799.8209815621 -3.43E-01
5 OT DIIS 0.15E+00 1.4 0.00017747 -3799.9651072775 -1.44E-01
6 OT DIIS 0.15E+00 1.4 0.00009261 -3800.0237558261 -5.86E-02
7 OT DIIS 0.15E+00 1.4 0.00005150 -3800.0388913648 -1.51E-02
8 OT DIIS 0.15E+00 1.4 0.00002710 -3800.0437519835 -4.86E-03
9 OT DIIS 0.15E+00 1.4 0.00001398 -3800.0451334890 -1.38E-03
10 OT DIIS 0.15E+00 1.4 0.00000872 -3800.0454473752 -3.14E-04
11 OT DIIS 0.15E+00 1.4 0.00000466 -3800.0455915534 -1.44E-04
12 OT DIIS 0.15E+00 1.4 0.00000314 -3800.0456248125 -3.33E-05
13 OT DIIS 0.15E+00 1.4 0.00000166 -3800.0456438744 -1.91E-05
14 OT DIIS 0.15E+00 1.4 0.00000111 -3800.0456480714 -4.20E-06
15 OT DIIS 0.15E+00 1.4 0.00000083 -3800.0456497660 -1.69E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999905 0.0000000095
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000089
Total charge density g-space grids: 0.0000000089
Overlap energy of the core charge distribution: 0.00001170760107
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.60179328998220
Hartree energy: 4106.43361323139652
Exchange-correlation energy: -928.60698361297466
Total energy: -3800.04564976597248
outer SCF iter = 1 RMS gradient = 0.83E-06 energy = -3800.0456497660
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.045649765972485
MD| ***************************************************************************
MD| Step number 23148
MD| Time [fs] 11574.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 29.807010 22.070952
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004564977E+04 -0.379999908199E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00242012 -3794.6401212022 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140211 -3797.7653829195 -3.13E+00
3 OT DIIS 0.15E+00 1.4 0.00055121 -3799.4778978309 -1.71E+00
4 OT DIIS 0.15E+00 1.4 0.00030944 -3799.8269704312 -3.49E-01
5 OT DIIS 0.15E+00 1.4 0.00018109 -3799.9714286849 -1.44E-01
6 OT DIIS 0.15E+00 1.4 0.00009458 -3800.0322861375 -6.09E-02
7 OT DIIS 0.15E+00 1.4 0.00005195 -3800.0481682234 -1.59E-02
8 OT DIIS 0.15E+00 1.4 0.00002731 -3800.0530997471 -4.93E-03
9 OT DIIS 0.15E+00 1.4 0.00001410 -3800.0544990058 -1.40E-03
10 OT DIIS 0.15E+00 1.4 0.00000894 -3800.0548112313 -3.12E-04
11 OT DIIS 0.15E+00 1.4 0.00000483 -3800.0549605339 -1.49E-04
12 OT DIIS 0.15E+00 1.4 0.00000264 -3800.0550045623 -4.40E-05
13 OT DIIS 0.15E+00 1.4 0.00000166 -3800.0550156189 -1.11E-05
14 OT DIIS 0.15E+00 1.4 0.00000109 -3800.0550195033 -3.88E-06
15 OT DIIS 0.15E+00 1.4 0.00000078 -3800.0550210200 -1.52E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000274 -0.0000000274
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000280
Total charge density g-space grids: -0.0000000280
Overlap energy of the core charge distribution: 0.00001343221787
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.13747892808306
Hartree energy: 4107.49377889366770
Exchange-correlation energy: -928.21220789196991
Total energy: -3800.05502101997899
outer SCF iter = 1 RMS gradient = 0.78E-06 energy = -3800.0550210200
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.055021019978994
MD| ***************************************************************************
MD| Step number 23156
MD| Time [fs] 11578.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.766454 22.071680
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005502102E+04 -0.379999910601E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00241552 -3794.6299056320 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139975 -3797.7431515120 -3.11E+00
3 OT DIIS 0.15E+00 1.4 0.00055160 -3799.4520381198 -1.71E+00
4 OT DIIS 0.15E+00 1.4 0.00030964 -3799.8030219462 -3.51E-01
5 OT DIIS 0.15E+00 1.4 0.00017914 -3799.9497353756 -1.47E-01
6 OT DIIS 0.15E+00 1.4 0.00009416 -3800.0091624461 -5.94E-02
7 OT DIIS 0.15E+00 1.4 0.00005232 -3800.0248163397 -1.57E-02
8 OT DIIS 0.15E+00 1.4 0.00002756 -3800.0298325558 -5.02E-03
9 OT DIIS 0.15E+00 1.4 0.00001431 -3800.0312595929 -1.43E-03
10 OT DIIS 0.15E+00 1.4 0.00000906 -3800.0315846493 -3.25E-04
11 OT DIIS 0.15E+00 1.4 0.00000490 -3800.0317397785 -1.55E-04
12 OT DIIS 0.15E+00 1.4 0.00000289 -3800.0317830693 -4.33E-05
13 OT DIIS 0.15E+00 1.4 0.00000185 -3800.0317963233 -1.33E-05
14 OT DIIS 0.15E+00 1.4 0.00000121 -3800.0318014178 -5.09E-06
15 OT DIIS 0.15E+00 1.4 0.00000088 -3800.0318033437 -1.93E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999860 0.0000000140
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000134
Total charge density g-space grids: 0.0000000134
Overlap energy of the core charge distribution: 0.00001405581366
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.38224868195402
Hartree energy: 4107.34719718921770
Exchange-correlation energy: -928.28717888868528
Total energy: -3800.03180334367880
outer SCF iter = 1 RMS gradient = 0.88E-06 energy = -3800.0318033437
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.031803343678803
MD| ***************************************************************************
MD| Step number 23164
MD| Time [fs] 11582.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 30.524775 22.075297
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003180334E+04 -0.379999912000E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00238155 -3794.7631884142 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137778 -3797.7865665486 -3.02E+00
3 OT DIIS 0.15E+00 1.4 0.00054484 -3799.4390424362 -1.65E+00
4 OT DIIS 0.15E+00 1.4 0.00030657 -3799.7800703330 -3.41E-01
5 OT DIIS 0.15E+00 1.4 0.00017868 -3799.9225534047 -1.42E-01
6 OT DIIS 0.15E+00 1.4 0.00009276 -3799.9822218248 -5.97E-02
7 OT DIIS 0.15E+00 1.4 0.00005082 -3799.9975335180 -1.53E-02
8 OT DIIS 0.15E+00 1.4 0.00002651 -3800.0022539045 -4.72E-03
9 OT DIIS 0.15E+00 1.4 0.00001369 -3800.0035676665 -1.31E-03
10 OT DIIS 0.15E+00 1.4 0.00000865 -3800.0038633038 -2.96E-04
11 OT DIIS 0.15E+00 1.4 0.00000462 -3800.0040047841 -1.41E-04
12 OT DIIS 0.15E+00 1.4 0.00000301 -3800.0040387937 -3.40E-05
13 OT DIIS 0.15E+00 1.4 0.00000166 -3800.0040556013 -1.68E-05
14 OT DIIS 0.15E+00 1.4 0.00000113 -3800.0040595585 -3.96E-06
15 OT DIIS 0.15E+00 1.4 0.00000084 -3800.0040612084 -1.65E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000278 -0.0000000278
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000284
Total charge density g-space grids: -0.0000000284
Overlap energy of the core charge distribution: 0.00001141577225
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.19706717079680
Hartree energy: 4106.77976078642132
Exchange-correlation energy: -928.50681619936574
Total energy: -3800.00406120835396
outer SCF iter = 1 RMS gradient = 0.84E-06 energy = -3800.0040612084
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.004061208353960
MD| ***************************************************************************
MD| Step number 23172
MD| Time [fs] 11586.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.616519 22.075954
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000406121E+04 -0.379999912211E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00236217 -3794.8740426065 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00136305 -3797.8458613626 -2.97E+00
3 OT DIIS 0.15E+00 1.4 0.00053755 -3799.4575329023 -1.61E+00
4 OT DIIS 0.15E+00 1.4 0.00030111 -3799.7886697536 -3.31E-01
5 OT DIIS 0.15E+00 1.4 0.00017450 -3799.9260076780 -1.37E-01
6 OT DIIS 0.15E+00 1.4 0.00009164 -3799.9820071663 -5.60E-02
7 OT DIIS 0.15E+00 1.4 0.00005128 -3799.9967218747 -1.47E-02
8 OT DIIS 0.15E+00 1.5 0.00002710 -3800.0015193279 -4.80E-03
9 OT DIIS 0.15E+00 1.4 0.00001400 -3800.0028950622 -1.38E-03
10 OT DIIS 0.15E+00 1.4 0.00000872 -3800.0032077649 -3.13E-04
11 OT DIIS 0.15E+00 1.4 0.00000475 -3800.0033488904 -1.41E-04
12 OT DIIS 0.15E+00 1.4 0.00000275 -3800.0033897807 -4.09E-05
13 OT DIIS 0.15E+00 1.4 0.00000179 -3800.0034013832 -1.16E-05
14 OT DIIS 0.15E+00 1.4 0.00000112 -3800.0034062705 -4.89E-06
15 OT DIIS 0.15E+00 1.4 0.00000079 -3800.0034079148 -1.64E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001363 -0.0000001363
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001369
Total charge density g-space grids: -0.0000001369
Overlap energy of the core charge distribution: 0.00001219852590
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.29200353253145
Hartree energy: 4108.15073118209057
Exchange-correlation energy: -927.97207044598758
Total energy: -3800.00340791481722
outer SCF iter = 1 RMS gradient = 0.79E-06 energy = -3800.0034079148
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.003407914817217
MD| ***************************************************************************
MD| Step number 23180
MD| Time [fs] 11590.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 72.575479 22.097416
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000340791E+04 -0.379999912393E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00238272 -3794.7810190063 -3.79E+03
2 OT DIIS 0.15E+00 1.5 0.00137448 -3797.8027854070 -3.02E+00
3 OT DIIS 0.15E+00 1.4 0.00054479 -3799.4417526311 -1.64E+00
4 OT DIIS 0.15E+00 1.4 0.00030713 -3799.7806351413 -3.39E-01
5 OT DIIS 0.15E+00 1.4 0.00017718 -3799.9245388804 -1.44E-01
6 OT DIIS 0.15E+00 1.4 0.00009123 -3799.9832794586 -5.87E-02
7 OT DIIS 0.15E+00 1.4 0.00005048 -3799.9979423208 -1.47E-02
8 OT DIIS 0.15E+00 1.4 0.00002656 -3800.0025770342 -4.63E-03
9 OT DIIS 0.15E+00 1.4 0.00001381 -3800.0038876028 -1.31E-03
10 OT DIIS 0.15E+00 1.4 0.00000815 -3800.0042136717 -3.26E-04
11 OT DIIS 0.15E+00 1.4 0.00000454 -3800.0043342617 -1.21E-04
12 OT DIIS 0.15E+00 1.4 0.00000293 -3800.0043676337 -3.34E-05
13 OT DIIS 0.15E+00 1.4 0.00000150 -3800.0043842187 -1.66E-05
14 OT DIIS 0.15E+00 1.4 0.00000101 -3800.0043875670 -3.35E-06
15 OT DIIS 0.15E+00 1.4 0.00000071 -3800.0043890145 -1.45E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999302 0.0000000698
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000692
Total charge density g-space grids: 0.0000000692
Overlap energy of the core charge distribution: 0.00001343065982
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.63771968441415
Hartree energy: 4106.44693432229269
Exchange-correlation energy: -928.61497206991601
Total energy: -3800.00438901452799
outer SCF iter = 1 RMS gradient = 0.71E-06 energy = -3800.0043890145
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.004389014527987
MD| ***************************************************************************
MD| Step number 23188
MD| Time [fs] 11594.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 28.427440 22.100097
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000438901E+04 -0.379999912616E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00244044 -3794.5573865913 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140978 -3797.7320877733 -3.17E+00
3 OT DIIS 0.15E+00 1.4 0.00055512 -3799.4554842179 -1.72E+00
4 OT DIIS 0.15E+00 1.4 0.00031155 -3799.8070841298 -3.52E-01
5 OT DIIS 0.15E+00 1.4 0.00018537 -3799.9497273315 -1.43E-01
6 OT DIIS 0.15E+00 1.4 0.00009681 -3800.0128227857 -6.31E-02
7 OT DIIS 0.15E+00 1.4 0.00005361 -3800.0293395577 -1.65E-02
8 OT DIIS 0.15E+00 1.4 0.00002840 -3800.0345730831 -5.23E-03
9 OT DIIS 0.15E+00 1.4 0.00001485 -3800.0360735766 -1.50E-03
10 OT DIIS 0.15E+00 1.4 0.00000912 -3800.0364328343 -3.59E-04
11 OT DIIS 0.15E+00 1.4 0.00000513 -3800.0365844560 -1.52E-04
12 OT DIIS 0.15E+00 1.4 0.00000268 -3800.0366369468 -5.25E-05
13 OT DIIS 0.15E+00 1.4 0.00000170 -3800.0366492551 -1.23E-05
14 OT DIIS 0.15E+00 1.4 0.00000119 -3800.0366535462 -4.29E-06
15 OT DIIS 0.15E+00 1.4 0.00000083 -3800.0366558999 -2.35E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999582 0.0000000418
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000412
Total charge density g-space grids: 0.0000000412
Overlap energy of the core charge distribution: 0.00001209990086
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.02688960418982
Hartree energy: 4107.57490532761403
Exchange-correlation energy: -928.16437854961168
Total energy: -3800.03665589988486
outer SCF iter = 1 RMS gradient = 0.83E-06 energy = -3800.0366558999
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.036655899884863
MD| ***************************************************************************
MD| Step number 23196
MD| Time [fs] 11598.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 32.479342 22.104478
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003665590E+04 -0.379999914200E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00242859 -3794.6073278052 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140827 -3797.7539642794 -3.15E+00
3 OT DIIS 0.15E+00 1.4 0.00055844 -3799.4864950654 -1.73E+00
4 OT DIIS 0.15E+00 1.4 0.00031240 -3799.8469982934 -3.61E-01
5 OT DIIS 0.15E+00 1.4 0.00018035 -3799.9962400979 -1.49E-01
6 OT DIIS 0.15E+00 1.4 0.00009463 -3800.0566052606 -6.04E-02
7 OT DIIS 0.15E+00 1.4 0.00005269 -3800.0724607989 -1.59E-02
8 OT DIIS 0.15E+00 1.4 0.00002775 -3800.0775752588 -5.11E-03
9 OT DIIS 0.15E+00 1.4 0.00001450 -3800.0790235010 -1.45E-03
10 OT DIIS 0.15E+00 1.4 0.00000905 -3800.0793662523 -3.43E-04
11 OT DIIS 0.15E+00 1.4 0.00000484 -3800.0795232606 -1.57E-04
12 OT DIIS 0.15E+00 1.4 0.00000326 -3800.0795596798 -3.64E-05
13 OT DIIS 0.15E+00 1.4 0.00000181 -3800.0795799992 -2.03E-05
14 OT DIIS 0.15E+00 1.4 0.00000123 -3800.0795849802 -4.98E-06
15 OT DIIS 0.15E+00 1.4 0.00000091 -3800.0795870776 -2.10E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999133 0.0000000867
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000861
Total charge density g-space grids: 0.0000000861
Overlap energy of the core charge distribution: 0.00001257024858
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.63759684234446
Hartree energy: 4107.10100518251147
Exchange-correlation energy: -928.34411729069814
Total energy: -3800.07958707757234
outer SCF iter = 1 RMS gradient = 0.91E-06 energy = -3800.0795870776
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.079587077572342
MD| ***************************************************************************
MD| Step number 23204
MD| Time [fs] 11602.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.312464 22.104986
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380007958708E+04 -0.379999917585E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00235130 -3794.9741240150 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00135598 -3797.9171572775 -2.94E+00
3 OT DIIS 0.15E+00 1.4 0.00053826 -3799.5121741074 -1.60E+00
4 OT DIIS 0.15E+00 1.4 0.00029938 -3799.8458510767 -3.34E-01
5 OT DIIS 0.15E+00 1.4 0.00017447 -3799.9809832178 -1.35E-01
6 OT DIIS 0.15E+00 1.4 0.00009127 -3800.0374001826 -5.64E-02
7 OT DIIS 0.15E+00 1.4 0.00005023 -3800.0522130962 -1.48E-02
8 OT DIIS 0.15E+00 1.4 0.00002626 -3800.0568356408 -4.62E-03
9 OT DIIS 0.15E+00 1.4 0.00001359 -3800.0581222602 -1.29E-03
10 OT DIIS 0.15E+00 1.4 0.00000859 -3800.0584139147 -2.92E-04
11 OT DIIS 0.15E+00 1.4 0.00000461 -3800.0585536952 -1.40E-04
12 OT DIIS 0.15E+00 1.4 0.00000296 -3800.0585887374 -3.50E-05
13 OT DIIS 0.15E+00 1.4 0.00000176 -3800.0586041794 -1.54E-05
14 OT DIIS 0.15E+00 1.4 0.00000118 -3800.0586087489 -4.57E-06
15 OT DIIS 0.15E+00 1.4 0.00000088 -3800.0586105958 -1.85E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001270 -0.0000001270
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001276
Total charge density g-space grids: -0.0000001276
Overlap energy of the core charge distribution: 0.00001213637718
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.15508696177812
Hartree energy: 4106.72938993985190
Exchange-correlation energy: -928.46901525180192
Total energy: -3800.05861059577228
outer SCF iter = 1 RMS gradient = 0.88E-06 energy = -3800.0586105958
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.058610595772279
MD| ***************************************************************************
MD| Step number 23212
MD| Time [fs] 11606.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 38.716269 22.111951
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005861060E+04 -0.379999920077E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00229493 -3795.1876843710 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00132362 -3797.9921279839 -2.80E+00
3 OT DIIS 0.15E+00 1.4 0.00052400 -3799.5118612173 -1.52E+00
4 OT DIIS 0.15E+00 1.4 0.00029222 -3799.8281146979 -3.16E-01
5 OT DIIS 0.15E+00 1.4 0.00017036 -3799.9570414457 -1.29E-01
6 OT DIIS 0.15E+00 1.4 0.00008946 -3800.0107064255 -5.37E-02
7 OT DIIS 0.15E+00 1.4 0.00004958 -3800.0248716039 -1.42E-02
8 OT DIIS 0.15E+00 1.4 0.00002595 -3800.0293917017 -4.52E-03
9 OT DIIS 0.15E+00 1.4 0.00001338 -3800.0306542762 -1.26E-03
10 OT DIIS 0.15E+00 1.4 0.00000851 -3800.0309349961 -2.81E-04
11 OT DIIS 0.15E+00 1.4 0.00000470 -3800.0310707484 -1.36E-04
12 OT DIIS 0.15E+00 1.4 0.00000276 -3800.0311116129 -4.09E-05
13 OT DIIS 0.15E+00 1.4 0.00000181 -3800.0311242217 -1.26E-05
14 OT DIIS 0.15E+00 1.4 0.00000125 -3800.0311292064 -4.98E-06
15 OT DIIS 0.15E+00 1.4 0.00000093 -3800.0311314820 -2.28E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000326 -0.0000000326
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000332
Total charge density g-space grids: -0.0000000332
Overlap energy of the core charge distribution: 0.00001489243112
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.35718997591175
Hartree energy: 4107.32553564304544
Exchange-correlation energy: -928.23978761137209
Total energy: -3800.03113148196098
outer SCF iter = 1 RMS gradient = 0.93E-06 energy = -3800.0311314820
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.031131481960983
MD| ***************************************************************************
MD| Step number 23220
MD| Time [fs] 11610.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.392077 22.112486
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003113148E+04 -0.379999921411E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00233483 -3794.9802326352 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00135066 -3797.8855273316 -2.91E+00
3 OT DIIS 0.15E+00 1.4 0.00053540 -3799.4740929309 -1.59E+00
4 OT DIIS 0.15E+00 1.4 0.00030179 -3799.8036450488 -3.30E-01
5 OT DIIS 0.15E+00 1.4 0.00017424 -3799.9433270681 -1.40E-01
6 OT DIIS 0.15E+00 1.4 0.00009095 -3800.0000276614 -5.67E-02
7 OT DIIS 0.15E+00 1.4 0.00005023 -3800.0147453736 -1.47E-02
8 OT DIIS 0.15E+00 1.4 0.00002613 -3800.0193919644 -4.65E-03
9 OT DIIS 0.15E+00 1.4 0.00001349 -3800.0206679998 -1.28E-03
10 OT DIIS 0.15E+00 1.4 0.00000832 -3800.0209636560 -2.96E-04
11 OT DIIS 0.15E+00 1.4 0.00000449 -3800.0210926034 -1.29E-04
12 OT DIIS 0.15E+00 1.4 0.00000296 -3800.0211241521 -3.15E-05
13 OT DIIS 0.15E+00 1.4 0.00000150 -3800.0211413206 -1.72E-05
14 OT DIIS 0.15E+00 1.4 0.00000101 -3800.0211446406 -3.32E-06
15 OT DIIS 0.15E+00 1.4 0.00000074 -3800.0211460420 -1.40E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000131 -0.0000000131
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000138
Total charge density g-space grids: -0.0000000138
Overlap energy of the core charge distribution: 0.00001463910737
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.15053894076073
Hartree energy: 4106.03769098431258
Exchange-correlation energy: -928.73530622424244
Total energy: -3800.02114604204007
outer SCF iter = 1 RMS gradient = 0.74E-06 energy = -3800.0211460420
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.021146042040073
MD| ***************************************************************************
MD| Step number 23228
MD| Time [fs] 11614.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 32.656911 22.116878
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002114604E+04 -0.379999922325E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00244216 -3794.5217817983 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141340 -3797.7030888312 -3.18E+00
3 OT DIIS 0.15E+00 1.4 0.00055720 -3799.4408952733 -1.74E+00
4 OT DIIS 0.15E+00 1.4 0.00031340 -3799.7970253406 -3.56E-01
5 OT DIIS 0.15E+00 1.4 0.00018542 -3799.9432320669 -1.46E-01
6 OT DIIS 0.15E+00 1.4 0.00009655 -3800.0070275423 -6.38E-02
7 OT DIIS 0.15E+00 1.4 0.00005317 -3800.0235570068 -1.65E-02
8 OT DIIS 0.15E+00 1.4 0.00002794 -3800.0287360066 -5.18E-03
9 OT DIIS 0.15E+00 1.4 0.00001446 -3800.0301990474 -1.46E-03
10 OT DIIS 0.15E+00 1.4 0.00000913 -3800.0305294043 -3.30E-04
11 OT DIIS 0.15E+00 1.4 0.00000502 -3800.0306837639 -1.54E-04
12 OT DIIS 0.15E+00 1.4 0.00000265 -3800.0307332430 -4.95E-05
13 OT DIIS 0.15E+00 1.4 0.00000165 -3800.0307450516 -1.18E-05
14 OT DIIS 0.15E+00 1.4 0.00000115 -3800.0307489005 -3.85E-06
15 OT DIIS 0.15E+00 1.4 0.00000081 -3800.0307508566 -1.96E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001142 -0.0000001142
Core density on regular grids: 1779.9999999993 -0.0000000007
Total charge density on r-space grids: -0.0000001149
Total charge density g-space grids: -0.0000001149
Overlap energy of the core charge distribution: 0.00001183654864
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.35176153519024
Hartree energy: 4107.32323320585783
Exchange-correlation energy: -928.23167305225661
Total energy: -3800.03075085663886
outer SCF iter = 1 RMS gradient = 0.81E-06 energy = -3800.0307508566
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.030750856638861
MD| ***************************************************************************
MD| Step number 23236
MD| Time [fs] 11618.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.805181 22.117579
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003075086E+04 -0.379999923633E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00247849 -3794.3868277968 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00143350 -3797.6600201671 -3.27E+00
3 OT DIIS 0.15E+00 1.4 0.00056925 -3799.4495721124 -1.79E+00
4 OT DIIS 0.15E+00 1.4 0.00031992 -3799.8222774985 -3.73E-01
5 OT DIIS 0.15E+00 1.4 0.00018361 -3799.9795274043 -1.57E-01
6 OT DIIS 0.15E+00 1.4 0.00009543 -3800.0423045403 -6.28E-02
7 OT DIIS 0.15E+00 1.4 0.00005341 -3800.0583170872 -1.60E-02
8 OT DIIS 0.15E+00 1.4 0.00002810 -3800.0635586136 -5.24E-03
9 OT DIIS 0.15E+00 1.4 0.00001465 -3800.0650413365 -1.48E-03
10 OT DIIS 0.15E+00 1.4 0.00000887 -3800.0654028357 -3.61E-04
11 OT DIIS 0.15E+00 1.4 0.00000487 -3800.0655497080 -1.47E-04
12 OT DIIS 0.15E+00 1.4 0.00000330 -3800.0655865589 -3.69E-05
13 OT DIIS 0.15E+00 1.4 0.00000171 -3800.0656086046 -2.20E-05
14 OT DIIS 0.15E+00 1.4 0.00000117 -3800.0656132547 -4.65E-06
15 OT DIIS 0.15E+00 1.4 0.00000086 -3800.0656153494 -2.09E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999918 0.0000000082
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000076
Total charge density g-space grids: 0.0000000076
Overlap energy of the core charge distribution: 0.00001515963641
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.39602180939801
Hartree energy: 4106.55709362494417
Exchange-correlation energy: -928.54466156142769
Total energy: -3800.06561534942784
outer SCF iter = 1 RMS gradient = 0.86E-06 energy = -3800.0656153494
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.065615349427844
MD| ***************************************************************************
MD| Step number 23244
MD| Time [fs] 11622.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 32.138811 22.121725
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380006561535E+04 -0.379999926380E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00240473 -3794.7439318289 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138480 -3797.8209157245 -3.08E+00
3 OT DIIS 0.15E+00 1.4 0.00054746 -3799.4800809935 -1.66E+00
4 OT DIIS 0.15E+00 1.4 0.00030491 -3799.8227173681 -3.43E-01
5 OT DIIS 0.15E+00 1.4 0.00017864 -3799.9611410806 -1.38E-01
6 OT DIIS 0.15E+00 1.4 0.00009376 -3800.0197345398 -5.86E-02
7 OT DIIS 0.15E+00 1.4 0.00005196 -3800.0353109063 -1.56E-02
8 OT DIIS 0.15E+00 1.4 0.00002721 -3800.0402791379 -4.97E-03
9 OT DIIS 0.15E+00 1.4 0.00001408 -3800.0416671978 -1.39E-03
10 OT DIIS 0.15E+00 1.4 0.00000889 -3800.0419812898 -3.14E-04
11 OT DIIS 0.15E+00 1.4 0.00000487 -3800.0421295882 -1.48E-04
12 OT DIIS 0.15E+00 1.4 0.00000300 -3800.0421716132 -4.20E-05
13 OT DIIS 0.15E+00 1.4 0.00000194 -3800.0421867614 -1.51E-05
14 OT DIIS 0.15E+00 1.4 0.00000131 -3800.0421926909 -5.93E-06
15 OT DIIS 0.15E+00 1.4 0.00000098 -3800.0421951270 -2.44E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000947 -0.0000000947
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000953
Total charge density g-space grids: -0.0000000953
Overlap energy of the core charge distribution: 0.00001451068557
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.90475873733021
Hartree energy: 4106.92316777866563
Exchange-correlation energy: -928.39605177170233
Total energy: -3800.04219512699910
outer SCF iter = 1 RMS gradient = 0.98E-06 energy = -3800.0421951270
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.042195126999104
MD| ***************************************************************************
MD| Step number 23252
MD| Time [fs] 11626.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.590715 22.122330
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004219513E+04 -0.379999928150E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00229717 -3795.1501374470 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00132779 -3797.9624628081 -2.81E+00
3 OT DIIS 0.15E+00 1.4 0.00052429 -3799.4952817605 -1.53E+00
4 OT DIIS 0.15E+00 1.4 0.00029397 -3799.8106215132 -3.15E-01
5 OT DIIS 0.15E+00 1.4 0.00017176 -3799.9406573039 -1.30E-01
6 OT DIIS 0.15E+00 1.4 0.00008936 -3799.9954927973 -5.48E-02
7 OT DIIS 0.15E+00 1.4 0.00004947 -3800.0095892817 -1.41E-02
8 OT DIIS 0.15E+00 1.4 0.00002602 -3800.0140671951 -4.48E-03
9 OT DIIS 0.15E+00 1.4 0.00001339 -3800.0153376763 -1.27E-03
10 OT DIIS 0.15E+00 1.4 0.00000848 -3800.0156196153 -2.82E-04
11 OT DIIS 0.15E+00 1.4 0.00000459 -3800.0157544360 -1.35E-04
12 OT DIIS 0.15E+00 1.4 0.00000278 -3800.0157914711 -3.70E-05
13 OT DIIS 0.15E+00 1.4 0.00000176 -3800.0158041421 -1.27E-05
14 OT DIIS 0.15E+00 1.4 0.00000119 -3800.0158086758 -4.53E-06
15 OT DIIS 0.15E+00 1.4 0.00000088 -3800.0158106372 -1.96E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001758 -0.0000001758
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001764
Total charge density g-space grids: -0.0000001764
Overlap energy of the core charge distribution: 0.00001243427492
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.45436692717431
Hartree energy: 4107.26662937663241
Exchange-correlation energy: -928.26273499334752
Total energy: -3800.01581063724370
outer SCF iter = 1 RMS gradient = 0.88E-06 energy = -3800.0158106372
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.015810637243703
MD| ***************************************************************************
MD| Step number 23260
MD| Time [fs] 11630.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 33.896044 22.127170
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001581064E+04 -0.379999928829E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00231800 -3795.0259337028 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00134577 -3797.8945674869 -2.87E+00
3 OT DIIS 0.15E+00 1.4 0.00052972 -3799.4774287901 -1.58E+00
4 OT DIIS 0.15E+00 1.4 0.00029845 -3799.7999267246 -3.22E-01
5 OT DIIS 0.15E+00 1.4 0.00017197 -3799.9367127410 -1.37E-01
6 OT DIIS 0.15E+00 1.4 0.00008998 -3799.9916927907 -5.50E-02
7 OT DIIS 0.15E+00 1.4 0.00005046 -3800.0059230722 -1.42E-02
8 OT DIIS 0.15E+00 1.4 0.00002675 -3800.0105746366 -4.65E-03
9 OT DIIS 0.15E+00 1.4 0.00001390 -3800.0119163543 -1.34E-03
10 OT DIIS 0.15E+00 1.4 0.00000865 -3800.0122275553 -3.11E-04
11 OT DIIS 0.15E+00 1.4 0.00000459 -3800.0123695757 -1.42E-04
12 OT DIIS 0.15E+00 1.4 0.00000297 -3800.0124034574 -3.39E-05
13 OT DIIS 0.15E+00 1.4 0.00000182 -3800.0124181943 -1.47E-05
14 OT DIIS 0.15E+00 1.4 0.00000116 -3800.0124233156 -5.12E-06
15 OT DIIS 0.15E+00 1.4 0.00000085 -3800.0124251174 -1.80E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001603 -0.0000001603
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001610
Total charge density g-space grids: -0.0000001610
Overlap energy of the core charge distribution: 0.00001405528900
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.87016973845039
Hartree energy: 4106.24663868425614
Exchange-correlation energy: -928.65516321342875
Total energy: -3800.01242511741111
outer SCF iter = 1 RMS gradient = 0.85E-06 energy = -3800.0124251174
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.012425117411112
MD| ***************************************************************************
MD| Step number 23268
MD| Time [fs] 11634.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.403799 22.127693
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001242512E+04 -0.379999929368E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00241397 -3794.6180370186 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140173 -3797.7300637307 -3.11E+00
3 OT DIIS 0.15E+00 1.4 0.00055039 -3799.4462036551 -1.72E+00
4 OT DIIS 0.15E+00 1.4 0.00031092 -3799.7931329647 -3.47E-01
5 OT DIIS 0.15E+00 1.4 0.00018232 -3799.9391213104 -1.46E-01
6 OT DIIS 0.15E+00 1.4 0.00009457 -3800.0013664186 -6.22E-02
7 OT DIIS 0.15E+00 1.4 0.00005200 -3800.0172972198 -1.59E-02
8 OT DIIS 0.15E+00 1.4 0.00002744 -3800.0222522600 -4.96E-03
9 OT DIIS 0.15E+00 1.4 0.00001425 -3800.0236693575 -1.42E-03
10 OT DIIS 0.15E+00 1.4 0.00000907 -3800.0239897579 -3.20E-04
11 OT DIIS 0.15E+00 1.4 0.00000489 -3800.0241458825 -1.56E-04
12 OT DIIS 0.15E+00 1.4 0.00000291 -3800.0241888808 -4.30E-05
13 OT DIIS 0.15E+00 1.4 0.00000183 -3800.0242028148 -1.39E-05
14 OT DIIS 0.15E+00 1.4 0.00000126 -3800.0242077081 -4.89E-06
15 OT DIIS 0.15E+00 1.4 0.00000093 -3800.0242099112 -2.20E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999378 0.0000000622
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000616
Total charge density g-space grids: 0.0000000616
Overlap energy of the core charge distribution: 0.00001295993348
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.23506940413972
Hartree energy: 4107.40233711091423
Exchange-correlation energy: -928.18754500416867
Total energy: -3800.02420991115923
outer SCF iter = 1 RMS gradient = 0.93E-06 energy = -3800.0242099112
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.024209911159232
MD| ***************************************************************************
MD| Step number 23276
MD| Time [fs] 11638.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 62.750037 22.144280
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002420991E+04 -0.379999930385E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00242600 -3794.5950473250 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140480 -3797.7336631277 -3.14E+00
3 OT DIIS 0.15E+00 1.4 0.00055500 -3799.4536868140 -1.72E+00
4 OT DIIS 0.15E+00 1.4 0.00031273 -3799.8078751019 -3.54E-01
5 OT DIIS 0.15E+00 1.4 0.00017985 -3799.9581580468 -1.50E-01
6 OT DIIS 0.15E+00 1.4 0.00009391 -3800.0182322471 -6.01E-02
7 OT DIIS 0.15E+00 1.4 0.00005251 -3800.0336997584 -1.55E-02
8 OT DIIS 0.15E+00 1.4 0.00002779 -3800.0387319702 -5.03E-03
9 OT DIIS 0.15E+00 1.4 0.00001450 -3800.0401831821 -1.45E-03
10 OT DIIS 0.15E+00 1.4 0.00000916 -3800.0405203289 -3.37E-04
11 OT DIIS 0.15E+00 1.4 0.00000497 -3800.0406809841 -1.61E-04
12 OT DIIS 0.15E+00 1.4 0.00000322 -3800.0407221355 -4.12E-05
13 OT DIIS 0.15E+00 1.4 0.00000203 -3800.0407401194 -1.80E-05
14 OT DIIS 0.15E+00 1.4 0.00000137 -3800.0407466227 -6.50E-06
15 OT DIIS 0.15E+00 1.4 0.00000102 -3800.0407493009 -2.68E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1779.9999999734 0.0000000266
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000260
Total charge density g-space grids: 0.0000000260
Overlap energy of the core charge distribution: 0.00001528559655
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.77719165300050
Hartree energy: 4106.29612752831054
Exchange-correlation energy: -928.63999938585948
Total energy: -3800.04074930092975
outer SCF iter = 1 RMS gradient = 0.10E-05 energy = -3800.0407493009
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.1 0.00000073 -3800.0407511618 -1.86E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1779.9999999734 0.0000000266
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000260
Total charge density g-space grids: 0.0000000260
Overlap energy of the core charge distribution: 0.00001528559655
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.77811628860309
Hartree energy: 4106.29537819551297
Exchange-correlation energy: -928.64017654949294
Total energy: -3800.04075116175773
outer SCF iter = 2 RMS gradient = 0.73E-06 energy = -3800.0407511618
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.040751161757726
MD| ***************************************************************************
MD| Step number 23284
MD| Time [fs] 11642.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 30.176083 22.147549
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004075116E+04 -0.379999932072E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00237614 -3794.8468633874 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00136987 -3797.8528847845 -3.01E+00
3 OT DIIS 0.15E+00 1.4 0.00053983 -3799.4786084950 -1.63E+00
4 OT DIIS 0.15E+00 1.4 0.00030189 -3799.8119862144 -3.33E-01
5 OT DIIS 0.15E+00 1.4 0.00017624 -3799.9487935268 -1.37E-01
6 OT DIIS 0.15E+00 1.4 0.00009170 -3800.0062403331 -5.74E-02
7 OT DIIS 0.15E+00 1.4 0.00005047 -3800.0211102582 -1.49E-02
8 OT DIIS 0.15E+00 1.4 0.00002644 -3800.0257605982 -4.65E-03
9 OT DIIS 0.15E+00 1.4 0.00001359 -3800.0270678807 -1.31E-03
10 OT DIIS 0.15E+00 1.4 0.00000856 -3800.0273575952 -2.90E-04
11 OT DIIS 0.15E+00 1.4 0.00000460 -3800.0274941794 -1.37E-04
12 OT DIIS 0.15E+00 1.4 0.00000278 -3800.0275310470 -3.69E-05
13 OT DIIS 0.15E+00 1.4 0.00000172 -3800.0275437123 -1.27E-05
14 OT DIIS 0.15E+00 1.4 0.00000114 -3800.0275479549 -4.24E-06
15 OT DIIS 0.15E+00 1.4 0.00000083 -3800.0275496546 -1.70E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999350 0.0000000650
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000644
Total charge density g-space grids: 0.0000000644
Overlap energy of the core charge distribution: 0.00001295035494
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.03730456582798
Hartree energy: 4106.84675210456044
Exchange-correlation energy: -928.43753489340577
Total energy: -3800.02754965464055
outer SCF iter = 1 RMS gradient = 0.83E-06 energy = -3800.0275496546
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.027549654640552
MD| ***************************************************************************
MD| Step number 23292
MD| Time [fs] 11646.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 31.678170 22.151415
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002754965E+04 -0.379999933217E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00238996 -3794.7644510187 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138301 -3797.8100030263 -3.05E+00
3 OT DIIS 0.15E+00 1.4 0.00054563 -3799.4754007992 -1.67E+00
4 OT DIIS 0.15E+00 1.4 0.00030570 -3799.8176520851 -3.42E-01
5 OT DIIS 0.15E+00 1.4 0.00017814 -3799.9590655425 -1.41E-01
6 OT DIIS 0.15E+00 1.4 0.00009321 -3800.0179657206 -5.89E-02
7 OT DIIS 0.15E+00 1.4 0.00005139 -3800.0333933608 -1.54E-02
8 OT DIIS 0.15E+00 1.4 0.00002702 -3800.0382219812 -4.83E-03
9 OT DIIS 0.15E+00 1.4 0.00001391 -3800.0395898246 -1.37E-03
10 OT DIIS 0.15E+00 1.4 0.00000874 -3800.0398954876 -3.06E-04
11 OT DIIS 0.15E+00 1.4 0.00000468 -3800.0400389103 -1.43E-04
12 OT DIIS 0.15E+00 1.4 0.00000290 -3800.0400757580 -3.68E-05
13 OT DIIS 0.15E+00 1.4 0.00000175 -3800.0400898874 -1.41E-05
14 OT DIIS 0.15E+00 1.4 0.00000116 -3800.0400942217 -4.33E-06
15 OT DIIS 0.15E+00 1.4 0.00000084 -3800.0400959340 -1.71E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999558 0.0000000442
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000436
Total charge density g-space grids: 0.0000000436
Overlap energy of the core charge distribution: 0.00001278773604
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.57886697126924
Hartree energy: 4107.15487538116577
Exchange-correlation energy: -928.29976669222992
Total energy: -3800.04009593403771
outer SCF iter = 1 RMS gradient = 0.84E-06 energy = -3800.0400959340
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.040095934037709
MD| ***************************************************************************
MD| Step number 23300
MD| Time [fs] 11650.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 46.416050 22.161227
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004009593E+04 -0.379999934865E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00241847 -3794.6199387247 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140713 -3797.7451639806 -3.13E+00
3 OT DIIS 0.15E+00 1.4 0.00055583 -3799.4799534548 -1.73E+00
4 OT DIIS 0.15E+00 1.4 0.00031303 -3799.8354982786 -3.56E-01
5 OT DIIS 0.15E+00 1.4 0.00018241 -3799.9842057183 -1.49E-01
6 OT DIIS 0.15E+00 1.4 0.00009515 -3800.0462265246 -6.20E-02
7 OT DIIS 0.15E+00 1.4 0.00005256 -3800.0623278431 -1.61E-02
8 OT DIIS 0.15E+00 1.4 0.00002755 -3800.0674029413 -5.08E-03
9 OT DIIS 0.15E+00 1.4 0.00001429 -3800.0688260834 -1.42E-03
10 OT DIIS 0.15E+00 1.4 0.00000905 -3800.0691489616 -3.23E-04
11 OT DIIS 0.15E+00 1.4 0.00000482 -3800.0693052038 -1.56E-04
12 OT DIIS 0.15E+00 2.7 0.00000314 -3800.0693429989 -3.78E-05
13 OT DIIS 0.15E+00 1.4 0.00000188 -3800.0693604872 -1.75E-05
14 OT DIIS 0.15E+00 1.4 0.00000129 -3800.0693658030 -5.32E-06
15 OT DIIS 0.15E+00 1.4 0.00000097 -3800.0693680688 -2.27E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999694 0.0000000306
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000299
Total charge density g-space grids: 0.0000000299
Overlap energy of the core charge distribution: 0.00001711459728
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.58510246031437
Hartree energy: 4106.41203470623623
Exchange-correlation energy: -928.59243796801354
Total energy: -3800.06936806884460
outer SCF iter = 1 RMS gradient = 0.97E-06 energy = -3800.0693680688
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.069368068844597
MD| ***************************************************************************
MD| Step number 23308
MD| Time [fs] 11654.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 33.718647 22.165885
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380006936807E+04 -0.379999937688E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00238401 -3794.8162226226 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137994 -3797.8473304981 -3.03E+00
3 OT DIIS 0.15E+00 1.4 0.00054305 -3799.5044379380 -1.66E+00
4 OT DIIS 0.15E+00 1.4 0.00030648 -3799.8414035639 -3.37E-01
5 OT DIIS 0.15E+00 1.4 0.00018046 -3799.9820901628 -1.41E-01
6 OT DIIS 0.15E+00 1.4 0.00009336 -3800.0429052854 -6.08E-02
7 OT DIIS 0.15E+00 1.4 0.00005151 -3800.0583204291 -1.54E-02
8 OT DIIS 0.15E+00 1.4 0.00002721 -3800.0631455653 -4.83E-03
9 OT DIIS 0.15E+00 1.4 0.00001419 -3800.0645282902 -1.38E-03
10 OT DIIS 0.15E+00 1.4 0.00000894 -3800.0648496463 -3.21E-04
11 OT DIIS 0.15E+00 1.4 0.00000487 -3800.0650004483 -1.51E-04
12 OT DIIS 0.15E+00 1.4 0.00000295 -3800.0650428453 -4.24E-05
13 OT DIIS 0.15E+00 1.4 0.00000191 -3800.0650571471 -1.43E-05
14 OT DIIS 0.15E+00 1.4 0.00000131 -3800.0650627636 -5.62E-06
15 OT DIIS 0.15E+00 1.4 0.00000097 -3800.0650652226 -2.46E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999379 0.0000000621
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000614
Total charge density g-space grids: 0.0000000614
Overlap energy of the core charge distribution: 0.00001236569054
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.55899689189528
Hartree energy: 4107.14781268604202
Exchange-correlation energy: -928.29780278428302
Total energy: -3800.06506522263317
outer SCF iter = 1 RMS gradient = 0.97E-06 energy = -3800.0650652226
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.065065222633166
MD| ***************************************************************************
MD| Step number 23316
MD| Time [fs] 11658.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 31.645872 22.169694
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380006506522E+04 -0.379999940327E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00234816 -3794.9534488264 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00135752 -3797.8920564218 -2.94E+00
3 OT DIIS 0.15E+00 1.4 0.00053710 -3799.4950160730 -1.60E+00
4 OT DIIS 0.15E+00 1.4 0.00030111 -3799.8266822470 -3.32E-01
5 OT DIIS 0.15E+00 1.4 0.00017413 -3799.9644821773 -1.38E-01
6 OT DIIS 0.15E+00 1.4 0.00009167 -3800.0202234480 -5.57E-02
7 OT DIIS 0.15E+00 1.4 0.00005121 -3800.0349884465 -1.48E-02
8 OT DIIS 0.15E+00 1.4 0.00002696 -3800.0397912077 -4.80E-03
9 OT DIIS 0.15E+00 1.4 0.00001394 -3800.0411561594 -1.36E-03
10 OT DIIS 0.15E+00 1.4 0.00000882 -3800.0414629154 -3.07E-04
11 OT DIIS 0.15E+00 1.4 0.00000484 -3800.0416097236 -1.47E-04
12 OT DIIS 0.15E+00 1.4 0.00000301 -3800.0416509280 -4.12E-05
13 OT DIIS 0.15E+00 1.4 0.00000198 -3800.0416658635 -1.49E-05
14 OT DIIS 0.15E+00 1.4 0.00000133 -3800.0416722188 -6.36E-06
15 OT DIIS 0.15E+00 1.4 0.00000100 -3800.0416747776 -2.56E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000327 -0.0000000327
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000333
Total charge density g-space grids: -0.0000000333
Overlap energy of the core charge distribution: 0.00001092288281
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.13104066697952
Hartree energy: 4106.77288789267823
Exchange-correlation energy: -928.47152987813979
Total energy: -3800.04167477757755
outer SCF iter = 1 RMS gradient = 0.10E-05 energy = -3800.0416747776
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.041674777577555
MD| ***************************************************************************
MD| Step number 23324
MD| Time [fs] 11662.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.030965 22.170440
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004167478E+04 -0.379999942020E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00236273 -3794.8807106820 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00136542 -3797.8548398143 -2.97E+00
3 OT DIIS 0.15E+00 1.4 0.00054222 -3799.4752609531 -1.62E+00
4 OT DIIS 0.15E+00 1.4 0.00030260 -3799.8129020797 -3.38E-01
5 OT DIIS 0.15E+00 1.4 0.00017744 -3799.9500223195 -1.37E-01
6 OT DIIS 0.15E+00 1.4 0.00009256 -3800.0084143933 -5.84E-02
7 OT DIIS 0.15E+00 1.4 0.00005084 -3800.0236745572 -1.53E-02
8 OT DIIS 0.15E+00 1.4 0.00002661 -3800.0283955899 -4.72E-03
9 OT DIIS 0.15E+00 1.4 0.00001386 -3800.0297065654 -1.31E-03
10 OT DIIS 0.15E+00 1.4 0.00000860 -3800.0300146351 -3.08E-04
11 OT DIIS 0.15E+00 1.4 0.00000459 -3800.0301537620 -1.39E-04
12 OT DIIS 0.15E+00 1.4 0.00000296 -3800.0301874290 -3.37E-05
13 OT DIIS 0.15E+00 1.4 0.00000170 -3800.0302029031 -1.55E-05
14 OT DIIS 0.15E+00 1.4 0.00000110 -3800.0302070802 -4.18E-06
15 OT DIIS 0.15E+00 1.4 0.00000079 -3800.0302086290 -1.55E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000562 -0.0000000562
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000568
Total charge density g-space grids: -0.0000000568
Overlap energy of the core charge distribution: 0.00001359392092
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.80896965676311
Hartree energy: 4107.03178042374384
Exchange-correlation energy: -928.39688792143113
Total energy: -3800.03020862898165
outer SCF iter = 1 RMS gradient = 0.79E-06 energy = -3800.0302086290
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.030208628981654
MD| ***************************************************************************
MD| Step number 23332
MD| Time [fs] 11666.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 30.570564 22.173793
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003020863E+04 -0.379999943249E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00241512 -3794.6827788205 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139317 -3797.7884140559 -3.11E+00
3 OT DIIS 0.15E+00 1.4 0.00055357 -3799.4719376707 -1.68E+00
4 OT DIIS 0.15E+00 1.4 0.00030984 -3799.8236373621 -3.52E-01
5 OT DIIS 0.15E+00 1.4 0.00018361 -3799.9659524924 -1.42E-01
6 OT DIIS 0.15E+00 1.4 0.00009559 -3800.0285428164 -6.26E-02
7 OT DIIS 0.15E+00 1.4 0.00005243 -3800.0447929971 -1.63E-02
8 OT DIIS 0.15E+00 1.4 0.00002740 -3800.0498121938 -5.02E-03
9 OT DIIS 0.15E+00 1.4 0.00001418 -3800.0512042585 -1.39E-03
10 OT DIIS 0.15E+00 1.4 0.00000883 -3800.0515241110 -3.20E-04
11 OT DIIS 0.15E+00 1.4 0.00000476 -3800.0516693223 -1.45E-04
12 OT DIIS 0.15E+00 1.4 0.00000291 -3800.0517081460 -3.88E-05
13 OT DIIS 0.15E+00 1.4 0.00000175 -3800.0517223310 -1.42E-05
14 OT DIIS 0.15E+00 1.4 0.00000116 -3800.0517267362 -4.41E-06
15 OT DIIS 0.15E+00 1.4 0.00000083 -3800.0517284836 -1.75E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000295 -0.0000000295
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000301
Total charge density g-space grids: -0.0000000301
Overlap energy of the core charge distribution: 0.00001295566655
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.46191578681373
Hartree energy: 4107.24052829312859
Exchange-correlation energy: -928.28010113727942
Total energy: -3800.05172848364873
outer SCF iter = 1 RMS gradient = 0.83E-06 energy = -3800.0517284836
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.051728483648731
MD| ***************************************************************************
MD| Step number 23340
MD| Time [fs] 11670.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.268001 22.174228
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005172848E+04 -0.379999945330E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00244275 -3794.5607795848 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141556 -3797.7449977877 -3.18E+00
3 OT DIIS 0.15E+00 1.4 0.00055777 -3799.4913972822 -1.75E+00
4 OT DIIS 0.15E+00 1.4 0.00031298 -3799.8491929737 -3.58E-01
5 OT DIIS 0.15E+00 1.4 0.00018407 -3799.9959912586 -1.47E-01
6 OT DIIS 0.15E+00 1.4 0.00009653 -3800.0586919579 -6.27E-02
7 OT DIIS 0.15E+00 1.4 0.00005318 -3800.0752366717 -1.65E-02
8 OT DIIS 0.15E+00 1.4 0.00002790 -3800.0804176845 -5.18E-03
9 OT DIIS 0.15E+00 1.4 0.00001448 -3800.0818727059 -1.46E-03
10 OT DIIS 0.15E+00 1.4 0.00000909 -3800.0822051392 -3.32E-04
11 OT DIIS 0.15E+00 1.4 0.00000495 -3800.0823589354 -1.54E-04
12 OT DIIS 0.15E+00 1.4 0.00000270 -3800.0824054832 -4.65E-05
13 OT DIIS 0.15E+00 1.4 0.00000174 -3800.0824169641 -1.15E-05
14 OT DIIS 0.15E+00 1.4 0.00000117 -3800.0824213618 -4.40E-06
15 OT DIIS 0.15E+00 1.4 0.00000083 -3800.0824232623 -1.90E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000206 -0.0000000206
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000213
Total charge density g-space grids: -0.0000000213
Overlap energy of the core charge distribution: 0.00001247841186
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.69536799304069
Hartree energy: 4107.04294761464189
Exchange-correlation energy: -928.34666696640011
Total energy: -3800.08242326228446
outer SCF iter = 1 RMS gradient = 0.83E-06 energy = -3800.0824232623
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.082423262284465
MD| ***************************************************************************
MD| Step number 23348
MD| Time [fs] 11674.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 33.085019 22.178556
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380008242326E+04 -0.379999948621E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00241260 -3794.7126696730 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139692 -3797.8169360791 -3.10E+00
3 OT DIIS 0.15E+00 1.4 0.00054871 -3799.5168452413 -1.70E+00
4 OT DIIS 0.15E+00 1.4 0.00030982 -3799.8614186687 -3.45E-01
5 OT DIIS 0.15E+00 1.4 0.00018021 -3800.0073708992 -1.46E-01
6 OT DIIS 0.15E+00 1.4 0.00009295 -3800.0683699088 -6.10E-02
7 OT DIIS 0.15E+00 1.4 0.00005120 -3800.0836748396 -1.53E-02
8 OT DIIS 0.15E+00 1.4 0.00002696 -3800.0884516462 -4.78E-03
9 OT DIIS 0.15E+00 1.4 0.00001401 -3800.0898093242 -1.36E-03
10 OT DIIS 0.15E+00 1.4 0.00000875 -3800.0901249939 -3.16E-04
11 OT DIIS 0.15E+00 1.4 0.00000466 -3800.0902703073 -1.45E-04
12 OT DIIS 0.15E+00 1.4 0.00000310 -3800.0903042053 -3.39E-05
13 OT DIIS 0.15E+00 1.4 0.00000170 -3800.0903223597 -1.82E-05
14 OT DIIS 0.15E+00 1.4 0.00000116 -3800.0903265762 -4.22E-06
15 OT DIIS 0.15E+00 1.4 0.00000086 -3800.0903284606 -1.88E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999787 0.0000000213
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000206
Total charge density g-space grids: 0.0000000206
Overlap energy of the core charge distribution: 0.00001177660188
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.86182179700654
Hartree energy: 4106.91524629955165
Exchange-correlation energy: -928.39332395182862
Total energy: -3800.09032846064702
outer SCF iter = 1 RMS gradient = 0.86E-06 energy = -3800.0903284606
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.090328460647015
MD| ***************************************************************************
MD| Step number 23356
MD| Time [fs] 11678.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.529829 22.179091
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380009032846E+04 -0.379999952213E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00238811 -3794.8108697350 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138092 -3797.8519683965 -3.04E+00
3 OT DIIS 0.15E+00 1.4 0.00054299 -3799.5096422196 -1.66E+00
4 OT DIIS 0.15E+00 1.4 0.00030551 -3799.8474491806 -3.38E-01
5 OT DIIS 0.15E+00 1.4 0.00018129 -3799.9860855156 -1.39E-01
6 OT DIIS 0.15E+00 1.4 0.00009424 -3800.0472718257 -6.12E-02
7 OT DIIS 0.15E+00 1.4 0.00005163 -3800.0630594036 -1.58E-02
8 OT DIIS 0.15E+00 1.4 0.00002720 -3800.0679367348 -4.88E-03
9 OT DIIS 0.15E+00 1.4 0.00001420 -3800.0693244196 -1.39E-03
10 OT DIIS 0.15E+00 1.4 0.00000912 -3800.0696434612 -3.19E-04
11 OT DIIS 0.15E+00 1.4 0.00000514 -3800.0698003814 -1.57E-04
12 OT DIIS 0.15E+00 1.4 0.00000294 -3800.0698530366 -5.27E-05
13 OT DIIS 0.15E+00 1.4 0.00000190 -3800.0698686142 -1.56E-05
14 OT DIIS 0.15E+00 1.4 0.00000138 -3800.0698743040 -5.69E-06
15 OT DIIS 0.15E+00 1.4 0.00000099 -3800.0698777033 -3.40E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998860 0.0000001140
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001134
Total charge density g-space grids: 0.0000001134
Overlap energy of the core charge distribution: 0.00001285349085
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.73925841655364
Hartree energy: 4107.02703810909406
Exchange-correlation energy: -928.36210270050219
Total energy: -3800.06987770334217
outer SCF iter = 1 RMS gradient = 0.99E-06 energy = -3800.0698777033
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.069877703342172
MD| ***************************************************************************
MD| Step number 23364
MD| Time [fs] 11682.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 54.591881 22.191867
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380006987770E+04 -0.379999954986E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00238305 -3794.7741845762 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138544 -3797.8075142665 -3.03E+00
3 OT DIIS 0.15E+00 1.4 0.00054624 -3799.4880317840 -1.68E+00
4 OT DIIS 0.15E+00 1.4 0.00030665 -3799.8322790405 -3.44E-01
5 OT DIIS 0.15E+00 1.4 0.00017642 -3799.9773277825 -1.45E-01
6 OT DIIS 0.15E+00 1.4 0.00009316 -3800.0350776212 -5.77E-02
7 OT DIIS 0.15E+00 1.4 0.00005154 -3800.0505836926 -1.55E-02
8 OT DIIS 0.15E+00 1.4 0.00002697 -3800.0554665020 -4.88E-03
9 OT DIIS 0.15E+00 1.4 0.00001410 -3800.0568220495 -1.36E-03
10 OT DIIS 0.15E+00 1.4 0.00000882 -3800.0571432433 -3.21E-04
11 OT DIIS 0.15E+00 1.4 0.00000472 -3800.0572921531 -1.49E-04
12 OT DIIS 0.15E+00 1.4 0.00000319 -3800.0573266873 -3.45E-05
13 OT DIIS 0.15E+00 1.4 0.00000179 -3800.0573458824 -1.92E-05
14 OT DIIS 0.15E+00 1.4 0.00000118 -3800.0573509926 -5.11E-06
15 OT DIIS 0.15E+00 1.4 0.00000088 -3800.0573529521 -1.96E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000354 -0.0000000354
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000361
Total charge density g-space grids: -0.0000000361
Overlap energy of the core charge distribution: 0.00001562290921
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.08601432505156
Hartree energy: 4106.80332183663813
Exchange-correlation energy: -928.47262035474728
Total energy: -3800.05735295212617
outer SCF iter = 1 RMS gradient = 0.88E-06 energy = -3800.0573529521
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.057352952126166
MD| ***************************************************************************
MD| Step number 23372
MD| Time [fs] 11686.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 29.264438 22.194646
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005735295E+04 -0.379999957257E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00241159 -3794.6864869500 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139621 -3797.7880507524 -3.10E+00
3 OT DIIS 0.15E+00 1.4 0.00055219 -3799.4862154281 -1.70E+00
4 OT DIIS 0.15E+00 1.4 0.00031141 -3799.8371926827 -3.51E-01
5 OT DIIS 0.15E+00 1.4 0.00018139 -3799.9849396377 -1.48E-01
6 OT DIIS 0.15E+00 1.4 0.00009488 -3800.0462797559 -6.13E-02
7 OT DIIS 0.15E+00 1.4 0.00005234 -3800.0622651380 -1.60E-02
8 OT DIIS 0.15E+00 1.4 0.00002733 -3800.0672810754 -5.02E-03
9 OT DIIS 0.15E+00 1.4 0.00001401 -3800.0686756068 -1.39E-03
10 OT DIIS 0.15E+00 1.4 0.00000884 -3800.0689814544 -3.06E-04
11 OT DIIS 0.15E+00 1.4 0.00000470 -3800.0691279892 -1.47E-04
12 OT DIIS 0.15E+00 1.4 0.00000286 -3800.0691655325 -3.75E-05
13 OT DIIS 0.15E+00 1.4 0.00000174 -3800.0691789350 -1.34E-05
14 OT DIIS 0.15E+00 1.4 0.00000114 -3800.0691831863 -4.25E-06
15 OT DIIS 0.15E+00 1.4 0.00000082 -3800.0691847898 -1.60E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999434 0.0000000566
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000560
Total charge density g-space grids: 0.0000000560
Overlap energy of the core charge distribution: 0.00001177739945
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.17928847363601
Hartree energy: 4106.70990161947066
Exchange-correlation energy: -928.48430227835422
Total energy: -3800.06918478982607
outer SCF iter = 1 RMS gradient = 0.82E-06 energy = -3800.0691847898
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.069184789826068
MD| ***************************************************************************
MD| Step number 23380
MD| Time [fs] 11690.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 35.664314 22.199922
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380006918479E+04 -0.379999959984E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00240660 -3794.7114839508 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139373 -3797.8011859865 -3.09E+00
3 OT DIIS 0.15E+00 1.4 0.00054897 -3799.4933224910 -1.69E+00
4 OT DIIS 0.15E+00 1.4 0.00030982 -3799.8397190218 -3.46E-01
5 OT DIIS 0.15E+00 1.4 0.00018087 -3799.9857338254 -1.46E-01
6 OT DIIS 0.15E+00 1.4 0.00009508 -3800.0464893723 -6.08E-02
7 OT DIIS 0.15E+00 1.4 0.00005266 -3800.0625155306 -1.60E-02
8 OT DIIS 0.15E+00 1.4 0.00002780 -3800.0675758913 -5.06E-03
9 OT DIIS 0.15E+00 1.4 0.00001437 -3800.0690256600 -1.45E-03
10 OT DIIS 0.15E+00 1.4 0.00000911 -3800.0693515955 -3.26E-04
11 OT DIIS 0.15E+00 1.4 0.00000500 -3800.0695071208 -1.56E-04
12 OT DIIS 0.15E+00 1.4 0.00000287 -3800.0695542223 -4.71E-05
13 OT DIIS 0.15E+00 1.4 0.00000192 -3800.0695673086 -1.31E-05
14 OT DIIS 0.15E+00 1.4 0.00000131 -3800.0695731160 -5.81E-06
15 OT DIIS 0.15E+00 1.4 0.00000097 -3800.0695756147 -2.50E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999198 0.0000000802
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000796
Total charge density g-space grids: 0.0000000796
Overlap energy of the core charge distribution: 0.00001169997946
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.81891712170227
Hartree energy: 4106.95711367764670
Exchange-correlation energy: -928.37153373206661
Total energy: -3800.06957561471609
outer SCF iter = 1 RMS gradient = 0.97E-06 energy = -3800.0695756147
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.069575614716086
MD| ***************************************************************************
MD| Step number 23388
MD| Time [fs] 11694.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.283406 22.200345
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380006957561E+04 -0.379999962716E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00235924 -3794.9108909035 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00136609 -3797.8795756662 -2.97E+00
3 OT DIIS 0.15E+00 1.4 0.00053591 -3799.5052931668 -1.63E+00
4 OT DIIS 0.15E+00 1.4 0.00030185 -3799.8341141373 -3.29E-01
5 OT DIIS 0.15E+00 1.4 0.00017528 -3799.9728897815 -1.39E-01
6 OT DIIS 0.15E+00 1.4 0.00009119 -3800.0303264869 -5.74E-02
7 OT DIIS 0.15E+00 1.4 0.00005045 -3800.0450630906 -1.47E-02
8 OT DIIS 0.15E+00 1.4 0.00002655 -3800.0497118623 -4.65E-03
9 OT DIIS 0.15E+00 1.4 0.00001371 -3800.0510324310 -1.32E-03
10 OT DIIS 0.15E+00 1.4 0.00000859 -3800.0513307884 -2.98E-04
11 OT DIIS 0.15E+00 1.4 0.00000455 -3800.0514703692 -1.40E-04
12 OT DIIS 0.15E+00 1.4 0.00000297 -3800.0515028553 -3.25E-05
13 OT DIIS 0.15E+00 1.4 0.00000165 -3800.0515186846 -1.58E-05
14 OT DIIS 0.15E+00 1.4 0.00000109 -3800.0515225628 -3.88E-06
15 OT DIIS 0.15E+00 1.4 0.00000079 -3800.0515240599 -1.50E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999382 0.0000000618
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000612
Total charge density g-space grids: 0.0000000612
Overlap energy of the core charge distribution: 0.00001732332657
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.51624604330937
Hartree energy: 4106.47313904197927
Exchange-correlation energy: -928.56684208658294
Total energy: -3800.05152405994704
outer SCF iter = 1 RMS gradient = 0.79E-06 energy = -3800.0515240599
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.051524059947042
MD| ***************************************************************************
MD| Step number 23396
MD| Time [fs] 11698.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 32.284334 22.204270
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005152406E+04 -0.379999964737E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00238029 -3794.7975145064 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137776 -3797.8201271803 -3.02E+00
3 OT DIIS 0.15E+00 1.4 0.00054089 -3799.4722960351 -1.65E+00
4 OT DIIS 0.15E+00 1.4 0.00030311 -3799.8085415794 -3.36E-01
5 OT DIIS 0.15E+00 1.4 0.00017890 -3799.9457098982 -1.37E-01
6 OT DIIS 0.15E+00 1.4 0.00009289 -3800.0052682138 -5.96E-02
7 OT DIIS 0.15E+00 1.4 0.00005077 -3800.0205564670 -1.53E-02
8 OT DIIS 0.15E+00 1.4 0.00002662 -3800.0252493126 -4.69E-03
9 OT DIIS 0.15E+00 1.4 0.00001369 -3800.0265701042 -1.32E-03
10 OT DIIS 0.15E+00 1.4 0.00000868 -3800.0268625027 -2.92E-04
11 OT DIIS 0.15E+00 1.4 0.00000476 -3800.0270018522 -1.39E-04
12 OT DIIS 0.15E+00 1.4 0.00000250 -3800.0270459341 -4.41E-05
13 OT DIIS 0.15E+00 1.4 0.00000152 -3800.0270563956 -1.05E-05
14 OT DIIS 0.15E+00 1.4 0.00000104 -3800.0270595642 -3.17E-06
15 OT DIIS 0.15E+00 1.4 0.00000071 -3800.0270611540 -1.59E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999056 0.0000000944
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000938
Total charge density g-space grids: 0.0000000938
Overlap energy of the core charge distribution: 0.00001477024980
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.77588499290323
Hartree energy: 4107.03719956609166
Exchange-correlation energy: -928.36607610127407
Total energy: -3800.02706115400724
outer SCF iter = 1 RMS gradient = 0.71E-06 energy = -3800.0270611540
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.027061154007242
MD| ***************************************************************************
MD| Step number 23404
MD| Time [fs] 11702.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.521602 22.204781
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002706115E+04 -0.379999965800E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243850 -3794.5173501512 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141838 -3797.6938056259 -3.18E+00
3 OT DIIS 0.15E+00 1.4 0.00055984 -3799.4568940973 -1.76E+00
4 OT DIIS 0.15E+00 1.4 0.00031482 -3799.8187847420 -3.62E-01
5 OT DIIS 0.15E+00 1.4 0.00017921 -3799.9730368009 -1.54E-01
6 OT DIIS 0.15E+00 1.4 0.00009367 -3800.0326515583 -5.96E-02
7 OT DIIS 0.15E+00 1.4 0.00005253 -3800.0480273111 -1.54E-02
8 OT DIIS 0.15E+00 1.4 0.00002781 -3800.0530413476 -5.01E-03
9 OT DIIS 0.15E+00 1.4 0.00001457 -3800.0544777981 -1.44E-03
10 OT DIIS 0.15E+00 1.4 0.00000881 -3800.0548323985 -3.55E-04
11 OT DIIS 0.15E+00 1.4 0.00000464 -3800.0549800686 -1.48E-04
12 OT DIIS 0.15E+00 1.4 0.00000317 -3800.0550114750 -3.14E-05
13 OT DIIS 0.15E+00 1.4 0.00000166 -3800.0550304027 -1.89E-05
14 OT DIIS 0.15E+00 1.4 0.00000101 -3800.0550347624 -4.36E-06
15 OT DIIS 0.15E+00 1.4 0.00000072 -3800.0550361377 -1.38E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998375 0.0000001625
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001619
Total charge density g-space grids: 0.0000001619
Overlap energy of the core charge distribution: 0.00001185212815
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.69027187489746
Hartree energy: 4107.09272868314929
Exchange-correlation energy: -928.36396416593811
Total energy: -3800.05503613774272
outer SCF iter = 1 RMS gradient = 0.72E-06 energy = -3800.0550361377
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.055036137742718
MD| ***************************************************************************
MD| Step number 23412
MD| Time [fs] 11706.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 30.025121 22.207807
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005503614E+04 -0.379999967943E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00246205 -3794.4655883145 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142800 -3797.7007346462 -3.24E+00
3 OT DIIS 0.15E+00 1.4 0.00056205 -3799.4810786975 -1.78E+00
4 OT DIIS 0.15E+00 1.4 0.00031783 -3799.8441351626 -3.63E-01
5 OT DIIS 0.15E+00 1.4 0.00018324 -3799.9994130625 -1.55E-01
6 OT DIIS 0.15E+00 1.4 0.00009526 -3800.0621461899 -6.27E-02
7 OT DIIS 0.15E+00 1.4 0.00005274 -3800.0781642630 -1.60E-02
8 OT DIIS 0.15E+00 1.4 0.00002773 -3800.0832468927 -5.08E-03
9 OT DIIS 0.15E+00 1.4 0.00001430 -3800.0846897425 -1.44E-03
10 OT DIIS 0.15E+00 1.4 0.00000899 -3800.0850135939 -3.24E-04
11 OT DIIS 0.15E+00 1.4 0.00000477 -3800.0851666558 -1.53E-04
12 OT DIIS 0.15E+00 1.4 0.00000313 -3800.0852025989 -3.59E-05
13 OT DIIS 0.15E+00 1.4 0.00000178 -3800.0852203422 -1.77E-05
14 OT DIIS 0.15E+00 1.4 0.00000121 -3800.0852249706 -4.63E-06
15 OT DIIS 0.15E+00 1.4 0.00000089 -3800.0852269171 -1.95E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999996846 0.0000003154
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000003148
Total charge density g-space grids: 0.0000003148
Overlap energy of the core charge distribution: 0.00001171435977
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.94215839252456
Hartree energy: 4106.86975855097080
Exchange-correlation energy: -928.42307119294264
Total energy: -3800.08522691706594
outer SCF iter = 1 RMS gradient = 0.89E-06 energy = -3800.0852269171
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.085226917065938
MD| ***************************************************************************
MD| Step number 23420
MD| Time [fs] 11710.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 33.804933 22.212279
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380008522692E+04 -0.379999971242E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00241413 -3794.6891624547 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139744 -3797.7985459345 -3.11E+00
3 OT DIIS 0.15E+00 1.4 0.00054565 -3799.4973486426 -1.70E+00
4 OT DIIS 0.15E+00 1.4 0.00030807 -3799.8375485664 -3.40E-01
5 OT DIIS 0.15E+00 1.4 0.00018085 -3799.9804721879 -1.43E-01
6 OT DIIS 0.15E+00 1.4 0.00009449 -3800.0412171543 -6.07E-02
7 OT DIIS 0.15E+00 1.4 0.00005202 -3800.0570176020 -1.58E-02
8 OT DIIS 0.15E+00 1.4 0.00002752 -3800.0619277876 -4.91E-03
9 OT DIIS 0.15E+00 1.4 0.00001428 -3800.0633401959 -1.41E-03
10 OT DIIS 0.15E+00 1.4 0.00000892 -3800.0636657469 -3.26E-04
11 OT DIIS 0.15E+00 1.4 0.00000487 -3800.0638132110 -1.47E-04
12 OT DIIS 0.15E+00 1.4 0.00000265 -3800.0638582814 -4.51E-05
13 OT DIIS 0.15E+00 1.4 0.00000170 -3800.0638692182 -1.09E-05
14 OT DIIS 0.15E+00 1.4 0.00000112 -3800.0638734016 -4.18E-06
15 OT DIIS 0.15E+00 1.4 0.00000077 -3800.0638751113 -1.71E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998354 0.0000001646
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001639
Total charge density g-space grids: 0.0000001639
Overlap energy of the core charge distribution: 0.00001372834271
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.21247469967784
Hartree energy: 4107.38393232075941
Exchange-correlation energy: -928.18621147808585
Total energy: -3800.06387511128469
outer SCF iter = 1 RMS gradient = 0.77E-06 energy = -3800.0638751113
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.063875111284688
MD| ***************************************************************************
MD| Step number 23428
MD| Time [fs] 11714.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 34.606555 22.217044
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380006387511E+04 -0.379999973709E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00239489 -3794.7902027001 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138641 -3797.8497916354 -3.06E+00
3 OT DIIS 0.15E+00 1.4 0.00054052 -3799.5232369585 -1.67E+00
4 OT DIIS 0.15E+00 1.4 0.00030353 -3799.8572461838 -3.34E-01
5 OT DIIS 0.15E+00 1.4 0.00017667 -3799.9966245108 -1.39E-01
6 OT DIIS 0.15E+00 1.4 0.00009128 -3800.0549226997 -5.83E-02
7 OT DIIS 0.15E+00 1.4 0.00005002 -3800.0696691411 -1.47E-02
8 OT DIIS 0.15E+00 1.4 0.00002636 -3800.0742094449 -4.54E-03
9 OT DIIS 0.15E+00 1.4 0.00001361 -3800.0755090435 -1.30E-03
10 OT DIIS 0.15E+00 1.4 0.00000865 -3800.0757994862 -2.90E-04
11 OT DIIS 0.15E+00 1.4 0.00000463 -3800.0759412318 -1.42E-04
12 OT DIIS 0.15E+00 1.4 0.00000292 -3800.0759771808 -3.59E-05
13 OT DIIS 0.15E+00 1.4 0.00000174 -3800.0759919352 -1.48E-05
14 OT DIIS 0.15E+00 1.4 0.00000118 -3800.0759962192 -4.28E-06
15 OT DIIS 0.15E+00 1.4 0.00000087 -3800.0759980724 -1.85E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999819 0.0000000181
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000175
Total charge density g-space grids: 0.0000000175
Overlap energy of the core charge distribution: 0.00001430377995
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.47938284529801
Hartree energy: 4106.46242387468374
Exchange-correlation energy: -928.54373471416091
Total energy: -3800.07599807237739
outer SCF iter = 1 RMS gradient = 0.87E-06 energy = -3800.0759980724
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.075998072377388
MD| ***************************************************************************
MD| Step number 23436
MD| Time [fs] 11718.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 27.477178 22.219060
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380007599807E+04 -0.379999976632E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00244124 -3794.5695341971 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141506 -3797.7495093619 -3.18E+00
3 OT DIIS 0.15E+00 1.4 0.00055848 -3799.4963708315 -1.75E+00
4 OT DIIS 0.15E+00 1.4 0.00031214 -3799.8561618236 -3.60E-01
5 OT DIIS 0.15E+00 1.4 0.00018112 -3800.0041654418 -1.48E-01
6 OT DIIS 0.15E+00 1.4 0.00009431 -3800.0649780594 -6.08E-02
7 OT DIIS 0.15E+00 1.4 0.00005192 -3800.0806720803 -1.57E-02
8 OT DIIS 0.15E+00 1.4 0.00002712 -3800.0855745105 -4.90E-03
9 OT DIIS 0.15E+00 1.4 0.00001395 -3800.0869424364 -1.37E-03
10 OT DIIS 0.15E+00 1.4 0.00000881 -3800.0872464023 -3.04E-04
11 OT DIIS 0.15E+00 1.4 0.00000472 -3800.0873913271 -1.45E-04
12 OT DIIS 0.15E+00 1.4 0.00000282 -3800.0874301476 -3.88E-05
13 OT DIIS 0.15E+00 1.4 0.00000176 -3800.0874428752 -1.27E-05
14 OT DIIS 0.15E+00 1.4 0.00000114 -3800.0874473257 -4.45E-06
15 OT DIIS 0.15E+00 1.4 0.00000082 -3800.0874489499 -1.62E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000002334 -0.0000002334
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000002340
Total charge density g-space grids: -0.0000002340
Overlap energy of the core charge distribution: 0.00001100551500
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.71514282427870
Hartree energy: 4107.00959916485590
Exchange-correlation energy: -928.33811756253340
Total energy: -3800.08744894986194
outer SCF iter = 1 RMS gradient = 0.82E-06 energy = -3800.0874489499
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.087448949861937
MD| ***************************************************************************
MD| Step number 23444
MD| Time [fs] 11722.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 69.030556 22.236948
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380008744895E+04 -0.379999979982E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00242904 -3794.6011899978 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141025 -3797.7507730632 -3.15E+00
3 OT DIIS 0.15E+00 1.4 0.00056011 -3799.4895847141 -1.74E+00
4 OT DIIS 0.15E+00 1.4 0.00031401 -3799.8520773045 -3.62E-01
5 OT DIIS 0.15E+00 1.4 0.00018335 -3800.0012696101 -1.49E-01
6 OT DIIS 0.15E+00 1.4 0.00009633 -3800.0635688391 -6.23E-02
7 OT DIIS 0.15E+00 1.4 0.00005302 -3800.0801040329 -1.65E-02
8 OT DIIS 0.15E+00 1.4 0.00002761 -3800.0852624376 -5.16E-03
9 OT DIIS 0.15E+00 1.4 0.00001430 -3800.0866808401 -1.42E-03
10 OT DIIS 0.15E+00 1.4 0.00000898 -3800.0870042482 -3.23E-04
11 OT DIIS 0.15E+00 1.4 0.00000481 -3800.0871558747 -1.52E-04
12 OT DIIS 0.15E+00 1.4 0.00000304 -3800.0871940923 -3.82E-05
13 OT DIIS 0.15E+00 1.4 0.00000180 -3800.0872099158 -1.58E-05
14 OT DIIS 0.15E+00 1.4 0.00000117 -3800.0872146215 -4.71E-06
15 OT DIIS 0.15E+00 1.4 0.00000085 -3800.0872162956 -1.67E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000542 -0.0000000542
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000548
Total charge density g-space grids: -0.0000000548
Overlap energy of the core charge distribution: 0.00001238911347
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.43893471790216
Hartree energy: 4107.22126880255746
Exchange-correlation energy: -928.27334782323487
Total energy: -3800.08721629564025
outer SCF iter = 1 RMS gradient = 0.85E-06 energy = -3800.0872162956
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.087216295640246
MD| ***************************************************************************
MD| Step number 23452
MD| Time [fs] 11726.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 32.523442 22.240866
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380008721630E+04 -0.379999983312E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00234833 -3794.9866396457 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00135930 -3797.9265848568 -2.94E+00
3 OT DIIS 0.15E+00 1.4 0.00053822 -3799.5363515220 -1.61E+00
4 OT DIIS 0.15E+00 1.4 0.00030243 -3799.8695446654 -3.33E-01
5 OT DIIS 0.15E+00 1.4 0.00017465 -3800.0095409260 -1.40E-01
6 OT DIIS 0.15E+00 1.4 0.00009149 -3800.0662480023 -5.67E-02
7 OT DIIS 0.15E+00 1.4 0.00005082 -3800.0810832080 -1.48E-02
8 OT DIIS 0.15E+00 1.4 0.00002652 -3800.0858308393 -4.75E-03
9 OT DIIS 0.15E+00 1.4 0.00001370 -3800.0871427291 -1.31E-03
10 OT DIIS 0.15E+00 1.4 0.00000849 -3800.0874434337 -3.01E-04
11 OT DIIS 0.15E+00 1.4 0.00000447 -3800.0875793109 -1.36E-04
12 OT DIIS 0.15E+00 1.4 0.00000297 -3800.0876096404 -3.03E-05
13 OT DIIS 0.15E+00 1.4 0.00000160 -3800.0876258374 -1.62E-05
14 OT DIIS 0.15E+00 1.4 0.00000104 -3800.0876295977 -3.76E-06
15 OT DIIS 0.15E+00 1.4 0.00000076 -3800.0876309960 -1.40E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000169 -0.0000000169
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000175
Total charge density g-space grids: -0.0000000175
Overlap energy of the core charge distribution: 0.00001542519891
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.35523181195686
Hartree energy: 4106.56617210835611
Exchange-correlation energy: -928.53496595956028
Total energy: -3800.08763099602675
outer SCF iter = 1 RMS gradient = 0.76E-06 energy = -3800.0876309960
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.087630996026746
MD| ***************************************************************************
MD| Step number 23460
MD| Time [fs] 11730.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 57.466107 22.254245
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380008763100E+04 -0.379999986647E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00233416 -3795.0520791602 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00134823 -3797.9555424603 -2.90E+00
3 OT DIIS 0.15E+00 1.4 0.00053035 -3799.5336513825 -1.58E+00
4 OT DIIS 0.15E+00 1.4 0.00029776 -3799.8558619043 -3.22E-01
5 OT DIIS 0.15E+00 1.4 0.00017465 -3799.9888992838 -1.33E-01
6 OT DIIS 0.15E+00 1.4 0.00009104 -3800.0453655150 -5.65E-02
7 OT DIIS 0.15E+00 1.4 0.00004984 -3800.0600227170 -1.47E-02
8 OT DIIS 0.15E+00 1.4 0.00002615 -3800.0645235194 -4.50E-03
9 OT DIIS 0.15E+00 1.4 0.00001351 -3800.0657964364 -1.27E-03
10 OT DIIS 0.15E+00 1.4 0.00000854 -3800.0660836089 -2.87E-04
11 OT DIIS 0.15E+00 1.4 0.00000468 -3800.0662193681 -1.36E-04
12 OT DIIS 0.15E+00 1.4 0.00000261 -3800.0662610166 -4.16E-05
13 OT DIIS 0.15E+00 1.4 0.00000168 -3800.0662720487 -1.10E-05
14 OT DIIS 0.15E+00 1.4 0.00000113 -3800.0662761510 -4.10E-06
15 OT DIIS 0.15E+00 1.4 0.00000081 -3800.0662779301 -1.78E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001123 -0.0000001123
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001129
Total charge density g-space grids: -0.0000001129
Overlap energy of the core charge distribution: 0.00001182117572
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.66168336033979
Hartree energy: 4107.06348862421237
Exchange-correlation energy: -928.31737735380739
Total energy: -3800.06627793005737
outer SCF iter = 1 RMS gradient = 0.81E-06 energy = -3800.0662779301
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.066277930057367
MD| ***************************************************************************
MD| Step number 23468
MD| Time [fs] 11734.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 35.999293 22.259449
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380006627793E+04 -0.379999989161E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00241825 -3794.6438051901 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140035 -3797.7634929030 -3.12E+00
3 OT DIIS 0.15E+00 1.4 0.00054781 -3799.4712749309 -1.71E+00
4 OT DIIS 0.15E+00 1.4 0.00030755 -3799.8143907200 -3.43E-01
5 OT DIIS 0.15E+00 1.4 0.00017975 -3799.9569386243 -1.43E-01
6 OT DIIS 0.15E+00 1.4 0.00009299 -3800.0172795632 -6.03E-02
7 OT DIIS 0.15E+00 1.4 0.00005106 -3800.0326127845 -1.53E-02
8 OT DIIS 0.15E+00 1.4 0.00002699 -3800.0373510926 -4.74E-03
9 OT DIIS 0.15E+00 1.4 0.00001403 -3800.0387116640 -1.36E-03
10 OT DIIS 0.15E+00 1.4 0.00000888 -3800.0390233770 -3.12E-04
11 OT DIIS 0.15E+00 1.4 0.00000477 -3800.0391730123 -1.50E-04
12 OT DIIS 0.15E+00 1.4 0.00000295 -3800.0392121829 -3.92E-05
13 OT DIIS 0.15E+00 1.4 0.00000181 -3800.0392266900 -1.45E-05
14 OT DIIS 0.15E+00 1.4 0.00000122 -3800.0392313608 -4.67E-06
15 OT DIIS 0.15E+00 1.4 0.00000088 -3800.0392333602 -2.00E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001154 -0.0000001154
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001160
Total charge density g-space grids: -0.0000001160
Overlap energy of the core charge distribution: 0.00001099354321
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.95344892573485
Hartree energy: 4106.87633990187442
Exchange-correlation energy: -928.39494879941242
Total energy: -3800.03923336023854
outer SCF iter = 1 RMS gradient = 0.88E-06 energy = -3800.0392333602
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.039233360238541
MD| ***************************************************************************
MD| Step number 23476
MD| Time [fs] 11738.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 57.800014 22.272866
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003923336E+04 -0.379999990647E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00247741 -3794.3550906812 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00143463 -3797.6281868480 -3.27E+00
3 OT DIIS 0.15E+00 1.4 0.00056694 -3799.4220964580 -1.79E+00
4 OT DIIS 0.15E+00 1.4 0.00031704 -3799.7925481884 -3.70E-01
5 OT DIIS 0.15E+00 1.4 0.00018223 -3799.9466011874 -1.54E-01
6 OT DIIS 0.15E+00 1.4 0.00009518 -3800.0079993275 -6.14E-02
7 OT DIIS 0.15E+00 1.4 0.00005303 -3800.0238894275 -1.59E-02
8 OT DIIS 0.15E+00 1.4 0.00002784 -3800.0290022690 -5.11E-03
9 OT DIIS 0.15E+00 1.4 0.00001433 -3800.0304439655 -1.44E-03
10 OT DIIS 0.15E+00 1.4 0.00000896 -3800.0307685529 -3.25E-04
11 OT DIIS 0.15E+00 1.4 0.00000477 -3800.0309193230 -1.51E-04
12 OT DIIS 0.15E+00 1.4 0.00000304 -3800.0309560954 -3.68E-05
13 OT DIIS 0.15E+00 1.4 0.00000185 -3800.0309715548 -1.55E-05
14 OT DIIS 0.15E+00 1.4 0.00000116 -3800.0309767383 -5.18E-06
15 OT DIIS 0.15E+00 1.4 0.00000084 -3800.0309784298 -1.69E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999483 0.0000000517
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000511
Total charge density g-space grids: 0.0000000511
Overlap energy of the core charge distribution: 0.00001225715588
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.15810011480062
Hartree energy: 4106.74747280477186
Exchange-correlation energy: -928.46247922454825
Total energy: -3800.03097842979741
outer SCF iter = 1 RMS gradient = 0.84E-06 energy = -3800.0309784298
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.030978429797415
MD| ***************************************************************************
MD| Step number 23484
MD| Time [fs] 11742.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.878252 22.273470
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003097843E+04 -0.379999991816E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00247113 -3794.3918233010 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142834 -3797.6455184906 -3.25E+00
3 OT DIIS 0.15E+00 1.4 0.00056715 -3799.4194898006 -1.77E+00
4 OT DIIS 0.15E+00 1.4 0.00031846 -3799.7889906804 -3.70E-01
5 OT DIIS 0.15E+00 1.4 0.00018592 -3799.9420512821 -1.53E-01
6 OT DIIS 0.15E+00 1.4 0.00009640 -3800.0064653840 -6.44E-02
7 OT DIIS 0.15E+00 1.4 0.00005302 -3800.0229685857 -1.65E-02
8 OT DIIS 0.15E+00 1.4 0.00002776 -3800.0281176313 -5.15E-03
9 OT DIIS 0.15E+00 1.4 0.00001430 -3800.0295594839 -1.44E-03
10 OT DIIS 0.15E+00 1.4 0.00000898 -3800.0298834207 -3.24E-04
11 OT DIIS 0.15E+00 1.4 0.00000483 -3800.0300349784 -1.52E-04
12 OT DIIS 0.15E+00 1.4 0.00000312 -3800.0300728819 -3.79E-05
13 OT DIIS 0.15E+00 1.4 0.00000177 -3800.0300904232 -1.75E-05
14 OT DIIS 0.15E+00 1.4 0.00000120 -3800.0300948512 -4.43E-06
15 OT DIIS 0.15E+00 1.4 0.00000088 -3800.0300967569 -1.91E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999997019 0.0000002981
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000002975
Total charge density g-space grids: 0.0000002975
Overlap energy of the core charge distribution: 0.00001324018585
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.79408725212670
Hartree energy: 4107.01420766051160
Exchange-correlation energy: -928.36432052770101
Total energy: -3800.03009675685553
outer SCF iter = 1 RMS gradient = 0.88E-06 energy = -3800.0300967569
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.030096756855528
MD| ***************************************************************************
MD| Step number 23492
MD| Time [fs] 11746.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 32.612833 22.277350
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003009676E+04 -0.379999992948E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00241388 -3794.6686578157 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139827 -3797.7764871722 -3.11E+00
3 OT DIIS 0.15E+00 1.4 0.00055321 -3799.4802549121 -1.70E+00
4 OT DIIS 0.15E+00 1.4 0.00030935 -3799.8323291505 -3.52E-01
5 OT DIIS 0.15E+00 1.4 0.00018033 -3799.9768738499 -1.45E-01
6 OT DIIS 0.15E+00 1.4 0.00009579 -3800.0366386262 -5.98E-02
7 OT DIIS 0.15E+00 1.4 0.00005329 -3800.0529932468 -1.64E-02
8 OT DIIS 0.15E+00 1.4 0.00002800 -3800.0582322182 -5.24E-03
9 OT DIIS 0.15E+00 1.4 0.00001462 -3800.0597009014 -1.47E-03
10 OT DIIS 0.15E+00 1.4 0.00000910 -3800.0600449980 -3.44E-04
11 OT DIIS 0.15E+00 1.4 0.00000490 -3800.0602008327 -1.56E-04
12 OT DIIS 0.15E+00 1.4 0.00000297 -3800.0602424890 -4.17E-05
13 OT DIIS 0.15E+00 1.4 0.00000189 -3800.0602564603 -1.40E-05
14 OT DIIS 0.15E+00 1.4 0.00000118 -3800.0602619886 -5.53E-06
15 OT DIIS 0.15E+00 1.4 0.00000085 -3800.0602637424 -1.75E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999263 0.0000000737
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000731
Total charge density g-space grids: 0.0000000731
Overlap energy of the core charge distribution: 0.00001160736751
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.30250514868021
Hartree energy: 4107.34701762541590
Exchange-correlation energy: -928.23571374191113
Total energy: -3800.06026374242538
outer SCF iter = 1 RMS gradient = 0.85E-06 energy = -3800.0602637424
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.060263742425377
MD| ***************************************************************************
MD| Step number 23500
MD| Time [fs] 11750.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 61.306905 22.291951
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380006026374E+04 -0.379999995206E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00235373 -3794.9791705047 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00135944 -3797.9308380049 -2.95E+00
3 OT DIIS 0.15E+00 1.4 0.00053746 -3799.5358872169 -1.61E+00
4 OT DIIS 0.15E+00 1.4 0.00030165 -3799.8672993638 -3.31E-01
5 OT DIIS 0.15E+00 1.4 0.00017719 -3800.0034545744 -1.36E-01
6 OT DIIS 0.15E+00 1.4 0.00009327 -3800.0613251702 -5.79E-02
7 OT DIIS 0.15E+00 1.4 0.00005124 -3800.0768064096 -1.55E-02
8 OT DIIS 0.15E+00 1.4 0.00002677 -3800.0816231032 -4.82E-03
9 OT DIIS 0.15E+00 1.4 0.00001392 -3800.0829633347 -1.34E-03
10 OT DIIS 0.15E+00 1.4 0.00000881 -3800.0832710802 -3.08E-04
11 OT DIIS 0.15E+00 1.4 0.00000479 -3800.0834174631 -1.46E-04
12 OT DIIS 0.15E+00 1.4 0.00000287 -3800.0834587741 -4.13E-05
13 OT DIIS 0.15E+00 1.4 0.00000182 -3800.0834725601 -1.38E-05
14 OT DIIS 0.15E+00 1.4 0.00000124 -3800.0834775538 -4.99E-06
15 OT DIIS 0.15E+00 1.4 0.00000093 -3800.0834796744 -2.12E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000900 -0.0000000900
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000907
Total charge density g-space grids: -0.0000000907
Overlap energy of the core charge distribution: 0.00001039931725
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.52863190745529
Hartree energy: 4106.43127538192221
Exchange-correlation energy: -928.56931298109737
Total energy: -3800.08347967438158
outer SCF iter = 1 RMS gradient = 0.93E-06 energy = -3800.0834796744
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.083479674381579
MD| ***************************************************************************
MD| Step number 23508
MD| Time [fs] 11754.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 28.815317 22.294384
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380008347967E+04 -0.379999998321E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00236124 -3794.9234378429 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00136411 -3797.8954044387 -2.97E+00
3 OT DIIS 0.15E+00 1.4 0.00053454 -3799.5111358536 -1.62E+00
4 OT DIIS 0.15E+00 1.4 0.00030028 -3799.8382649024 -3.27E-01
5 OT DIIS 0.15E+00 1.4 0.00017664 -3799.9736071765 -1.35E-01
6 OT DIIS 0.15E+00 1.4 0.00009246 -3800.0316229825 -5.80E-02
7 OT DIIS 0.15E+00 1.4 0.00005084 -3800.0468587981 -1.52E-02
8 OT DIIS 0.15E+00 1.4 0.00002666 -3800.0516088780 -4.75E-03
9 OT DIIS 0.15E+00 1.4 0.00001370 -3800.0529455594 -1.34E-03
10 OT DIIS 0.15E+00 1.4 0.00000870 -3800.0532397470 -2.94E-04
11 OT DIIS 0.15E+00 1.4 0.00000474 -3800.0533806229 -1.41E-04
12 OT DIIS 0.15E+00 1.4 0.00000258 -3800.0534236543 -4.30E-05
13 OT DIIS 0.15E+00 1.4 0.00000160 -3800.0534345188 -1.09E-05
14 OT DIIS 0.15E+00 1.4 0.00000109 -3800.0534380978 -3.58E-06
15 OT DIIS 0.15E+00 1.4 0.00000076 -3800.0534397742 -1.68E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000422 -0.0000000422
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000428
Total charge density g-space grids: -0.0000000428
Overlap energy of the core charge distribution: 0.00001208227252
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.29274363194236
Hartree energy: 4107.33074553520146
Exchange-correlation energy: -928.20285664167614
Total energy: -3800.05343977423718
outer SCF iter = 1 RMS gradient = 0.76E-06 energy = -3800.0534397742
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.053439774237177
MD| ***************************************************************************
MD| Step number 23516
MD| Time [fs] 11758.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 62.537507 22.309350
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005343977E+04 -0.380000000309E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00242489 -3794.5992759680 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140719 -3797.7368252984 -3.14E+00
3 OT DIIS 0.15E+00 1.4 0.00055858 -3799.4687696673 -1.73E+00
4 OT DIIS 0.15E+00 1.4 0.00031214 -3799.8305204456 -3.62E-01
5 OT DIIS 0.15E+00 1.4 0.00017706 -3799.9824663008 -1.52E-01
6 OT DIIS 0.15E+00 1.4 0.00009253 -3800.0407936423 -5.83E-02
7 OT DIIS 0.15E+00 1.4 0.00005169 -3800.0558721927 -1.51E-02
8 OT DIIS 0.15E+00 1.4 0.00002717 -3800.0607685341 -4.90E-03
9 OT DIIS 0.15E+00 1.4 0.00001406 -3800.0621507107 -1.38E-03
10 OT DIIS 0.15E+00 1.4 0.00000849 -3800.0624832730 -3.33E-04
11 OT DIIS 0.15E+00 1.4 0.00000473 -3800.0626167644 -1.33E-04
12 OT DIIS 0.15E+00 1.4 0.00000321 -3800.0626517851 -3.50E-05
13 OT DIIS 0.15E+00 1.4 0.00000167 -3800.0626727412 -2.10E-05
14 OT DIIS 0.15E+00 1.4 0.00000113 -3800.0626773379 -4.60E-06
15 OT DIIS 0.15E+00 1.4 0.00000083 -3800.0626793614 -2.02E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001126 -0.0000001126
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001132
Total charge density g-space grids: -0.0000001132
Overlap energy of the core charge distribution: 0.00001525860729
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.96747773519201
Hartree energy: 4106.84881971461800
Exchange-correlation energy: -928.40490768788538
Total energy: -3800.06267936144650
outer SCF iter = 1 RMS gradient = 0.83E-06 energy = -3800.0626793614
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.062679361446499
MD| ***************************************************************************
MD| Step number 23524
MD| Time [fs] 11762.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 32.175135 22.313008
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380006267936E+04 -0.380000002633E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00244873 -3794.5454644013 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140962 -3797.7358087942 -3.19E+00
3 OT DIIS 0.15E+00 1.4 0.00055950 -3799.4549196979 -1.72E+00
4 OT DIIS 0.15E+00 1.4 0.00031259 -3799.8144835874 -3.60E-01
5 OT DIIS 0.15E+00 1.4 0.00018294 -3799.9612250377 -1.47E-01
6 OT DIIS 0.15E+00 1.4 0.00009530 -3800.0231662437 -6.19E-02
7 OT DIIS 0.15E+00 1.4 0.00005234 -3800.0392293546 -1.61E-02
8 OT DIIS 0.15E+00 1.4 0.00002715 -3800.0442342883 -5.00E-03
9 OT DIIS 0.15E+00 1.4 0.00001384 -3800.0456000274 -1.37E-03
10 OT DIIS 0.15E+00 1.4 0.00000873 -3800.0458958041 -2.96E-04
11 OT DIIS 0.15E+00 1.4 0.00000472 -3800.0460360869 -1.40E-04
12 OT DIIS 0.15E+00 1.4 0.00000268 -3800.0460766159 -4.05E-05
13 OT DIIS 0.15E+00 1.4 0.00000165 -3800.0460882074 -1.16E-05
14 OT DIIS 0.15E+00 1.4 0.00000110 -3800.0460919744 -3.77E-06
15 OT DIIS 0.15E+00 1.4 0.00000076 -3800.0460935365 -1.56E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000177 -0.0000000177
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000183
Total charge density g-space grids: -0.0000000183
Overlap energy of the core charge distribution: 0.00001266349999
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.66412514920012
Hartree energy: 4106.37054336871188
Exchange-correlation energy: -928.60669033589147
Total energy: -3800.04609353645719
outer SCF iter = 1 RMS gradient = 0.76E-06 energy = -3800.0460935365
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.046093536457192
MD| ***************************************************************************
MD| Step number 23532
MD| Time [fs] 11766.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 75.679505 22.332737
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004609354E+04 -0.380000004336E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00239222 -3794.7492063798 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138519 -3797.8016078613 -3.05E+00
3 OT DIIS 0.15E+00 1.4 0.00054701 -3799.4732175423 -1.67E+00
4 OT DIIS 0.15E+00 1.4 0.00030627 -3799.8177024035 -3.44E-01
5 OT DIIS 0.15E+00 1.4 0.00017997 -3799.9584499621 -1.41E-01
6 OT DIIS 0.15E+00 1.4 0.00009463 -3800.0184787089 -6.00E-02
7 OT DIIS 0.15E+00 1.4 0.00005222 -3800.0344630318 -1.60E-02
8 OT DIIS 0.15E+00 1.4 0.00002738 -3800.0394935396 -5.03E-03
9 OT DIIS 0.15E+00 1.4 0.00001420 -3800.0409038452 -1.41E-03
10 OT DIIS 0.15E+00 1.4 0.00000903 -3800.0412217603 -3.18E-04
11 OT DIIS 0.15E+00 1.4 0.00000490 -3800.0413759013 -1.54E-04
12 OT DIIS 0.15E+00 1.4 0.00000293 -3800.0414188050 -4.29E-05
13 OT DIIS 0.15E+00 1.4 0.00000185 -3800.0414329623 -1.42E-05
14 OT DIIS 0.15E+00 1.4 0.00000124 -3800.0414379638 -5.00E-06
15 OT DIIS 0.15E+00 1.4 0.00000090 -3800.0414399825 -2.02E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999819 0.0000000181
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000175
Total charge density g-space grids: 0.0000000175
Overlap energy of the core charge distribution: 0.00001175689895
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.73271601061606
Hartree energy: 4107.77195806783948
Exchange-correlation energy: -928.07204143584272
Total energy: -3800.04143998246582
outer SCF iter = 1 RMS gradient = 0.90E-06 energy = -3800.0414399825
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.041439982465818
MD| ***************************************************************************
MD| Step number 23540
MD| Time [fs] 11770.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 28.630773 22.335059
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004143998E+04 -0.380000005862E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00235446 -3794.9086887345 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00136501 -3797.8661247283 -2.96E+00
3 OT DIIS 0.15E+00 1.4 0.00053844 -3799.4924775442 -1.63E+00
4 OT DIIS 0.15E+00 1.4 0.00030369 -3799.8256894956 -3.33E-01
5 OT DIIS 0.15E+00 1.4 0.00017479 -3799.9677348318 -1.42E-01
6 OT DIIS 0.15E+00 1.4 0.00009142 -3800.0247486909 -5.70E-02
7 OT DIIS 0.15E+00 1.4 0.00005110 -3800.0395205613 -1.48E-02
8 OT DIIS 0.15E+00 1.4 0.00002700 -3800.0443127013 -4.79E-03
9 OT DIIS 0.15E+00 1.4 0.00001408 -3800.0456834115 -1.37E-03
10 OT DIIS 0.15E+00 1.4 0.00000867 -3800.0460098831 -3.26E-04
11 OT DIIS 0.15E+00 1.4 0.00000459 -3800.0461533108 -1.43E-04
12 OT DIIS 0.15E+00 1.4 0.00000310 -3800.0461850204 -3.17E-05
13 OT DIIS 0.15E+00 1.4 0.00000160 -3800.0462034909 -1.85E-05
14 OT DIIS 0.15E+00 1.4 0.00000102 -3800.0462074146 -3.92E-06
15 OT DIIS 0.15E+00 1.4 0.00000074 -3800.0462087997 -1.39E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000714 -0.0000000714
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000720
Total charge density g-space grids: -0.0000000720
Overlap energy of the core charge distribution: 0.00001528008699
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.08597340956476
Hartree energy: 4106.07091864201902
Exchange-correlation energy: -928.72903174936903
Total energy: -3800.04620879967570
outer SCF iter = 1 RMS gradient = 0.74E-06 energy = -3800.0462087997
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.046208799675696
MD| ***************************************************************************
MD| Step number 23548
MD| Time [fs] 11774.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 74.342059 22.354172
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004620880E+04 -0.380000007558E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00242599 -3794.6016487442 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140111 -3797.7385429324 -3.14E+00
3 OT DIIS 0.15E+00 1.4 0.00054950 -3799.4421324714 -1.70E+00
4 OT DIIS 0.15E+00 1.4 0.00030968 -3799.7875975219 -3.45E-01
5 OT DIIS 0.15E+00 1.4 0.00018252 -3799.9317841199 -1.44E-01
6 OT DIIS 0.15E+00 1.4 0.00009507 -3799.9940793041 -6.23E-02
7 OT DIIS 0.15E+00 1.4 0.00005235 -3800.0101451615 -1.61E-02
8 OT DIIS 0.15E+00 1.4 0.00002769 -3800.0151513950 -5.01E-03
9 OT DIIS 0.15E+00 1.4 0.00001427 -3800.0165914360 -1.44E-03
10 OT DIIS 0.15E+00 1.4 0.00000905 -3800.0169121931 -3.21E-04
11 OT DIIS 0.15E+00 1.4 0.00000500 -3800.0170641504 -1.52E-04
12 OT DIIS 0.15E+00 1.4 0.00000269 -3800.0171132490 -4.91E-05
13 OT DIIS 0.15E+00 1.4 0.00000170 -3800.0171253278 -1.21E-05
14 OT DIIS 0.15E+00 1.4 0.00000120 -3800.0171295293 -4.20E-06
15 OT DIIS 0.15E+00 1.4 0.00000084 -3800.0171317944 -2.27E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001788 -0.0000001788
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001794
Total charge density g-space grids: -0.0000001794
Overlap energy of the core charge distribution: 0.00001457060110
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.94445592460670
Hartree energy: 4106.90646817096149
Exchange-correlation energy: -928.39398607858220
Total energy: -3800.01713179439048
outer SCF iter = 1 RMS gradient = 0.84E-06 energy = -3800.0171317944
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.017131794390480
MD| ***************************************************************************
MD| Step number 23556
MD| Time [fs] 11778.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 30.693971 22.357228
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001713179E+04 -0.380000008183E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00248135 -3794.3508234552 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00144017 -3797.6368892727 -3.29E+00
3 OT DIIS 0.15E+00 1.4 0.00056965 -3799.4500865691 -1.81E+00
4 OT DIIS 0.15E+00 1.4 0.00032041 -3799.8243892217 -3.74E-01
5 OT DIIS 0.15E+00 1.4 0.00018475 -3799.9822992110 -1.58E-01
6 OT DIIS 0.15E+00 1.4 0.00009670 -3800.0459645083 -6.37E-02
7 OT DIIS 0.15E+00 1.4 0.00005382 -3800.0625477407 -1.66E-02
8 OT DIIS 0.15E+00 1.4 0.00002821 -3800.0678789008 -5.33E-03
9 OT DIIS 0.15E+00 1.4 0.00001459 -3800.0693747794 -1.50E-03
10 OT DIIS 0.15E+00 1.4 0.00000906 -3800.0697220046 -3.47E-04
11 OT DIIS 0.15E+00 1.4 0.00000490 -3800.0698766901 -1.55E-04
12 OT DIIS 0.15E+00 1.4 0.00000329 -3800.0699138387 -3.71E-05
13 OT DIIS 0.15E+00 1.4 0.00000167 -3800.0699354249 -2.16E-05
14 OT DIIS 0.15E+00 1.4 0.00000110 -3800.0699398093 -4.38E-06
15 OT DIIS 0.15E+00 1.4 0.00000081 -3800.0699415130 -1.70E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000002106 -0.0000002106
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000002112
Total charge density g-space grids: -0.0000002112
Overlap energy of the core charge distribution: 0.00001161468178
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.20930444413898
Hartree energy: 4107.39705949624113
Exchange-correlation energy: -928.20223268605764
Total energy: -3800.06994151297386
outer SCF iter = 1 RMS gradient = 0.81E-06 energy = -3800.0699415130
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.069941512973855
MD| ***************************************************************************
MD| Step number 23564
MD| Time [fs] 11782.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 41.107040 22.364078
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380006994151E+04 -0.380000010735E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00248070 -3794.4412032832 -3.79E+03
2 OT DIIS 0.15E+00 2.8 0.00142843 -3797.7163435221 -3.28E+00
3 OT DIIS 0.15E+00 1.4 0.00056394 -3799.4810435681 -1.76E+00
4 OT DIIS 0.15E+00 1.4 0.00031603 -3799.8447724897 -3.64E-01
5 OT DIIS 0.15E+00 1.4 0.00018596 -3799.9938577369 -1.49E-01
6 OT DIIS 0.15E+00 1.4 0.00009716 -3800.0577546133 -6.39E-02
7 OT DIIS 0.15E+00 1.4 0.00005324 -3800.0745013006 -1.67E-02
8 OT DIIS 0.15E+00 1.4 0.00002774 -3800.0796811762 -5.18E-03
9 OT DIIS 0.15E+00 1.4 0.00001430 -3800.0811137660 -1.43E-03
10 OT DIIS 0.15E+00 1.4 0.00000912 -3800.0814324987 -3.19E-04
11 OT DIIS 0.15E+00 1.4 0.00000499 -3800.0815880900 -1.56E-04
12 OT DIIS 0.15E+00 1.4 0.00000280 -3800.0816355087 -4.74E-05
13 OT DIIS 0.15E+00 1.4 0.00000179 -3800.0816484002 -1.29E-05
14 OT DIIS 0.15E+00 1.4 0.00000123 -3800.0816531336 -4.73E-06
15 OT DIIS 0.15E+00 1.4 0.00000089 -3800.0816552855 -2.15E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001106 -0.0000001106
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001112
Total charge density g-space grids: -0.0000001112
Overlap energy of the core charge distribution: 0.00001212563197
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.62279107566246
Hartree energy: 4106.37567826930172
Exchange-correlation energy: -928.60605237416144
Total energy: -3800.08165528554309
outer SCF iter = 1 RMS gradient = 0.89E-06 energy = -3800.0816552855
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.081655285543093
MD| ***************************************************************************
MD| Step number 23572
MD| Time [fs] 11786.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 32.803119 22.367881
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380008165529E+04 -0.380000013706E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00242291 -3794.6369503646 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140219 -3797.7680282130 -3.13E+00
3 OT DIIS 0.15E+00 1.4 0.00055155 -3799.4793865868 -1.71E+00
4 OT DIIS 0.15E+00 1.4 0.00031104 -3799.8284952662 -3.49E-01
5 OT DIIS 0.15E+00 1.4 0.00018281 -3799.9744134623 -1.46E-01
6 OT DIIS 0.15E+00 1.4 0.00009592 -3800.0366662220 -6.23E-02
7 OT DIIS 0.15E+00 1.4 0.00005301 -3800.0530488852 -1.64E-02
8 OT DIIS 0.15E+00 1.4 0.00002782 -3800.0582192856 -5.17E-03
9 OT DIIS 0.15E+00 1.4 0.00001429 -3800.0596716045 -1.45E-03
10 OT DIIS 0.15E+00 1.4 0.00000906 -3800.0599909903 -3.19E-04
11 OT DIIS 0.15E+00 1.4 0.00000489 -3800.0601438506 -1.53E-04
12 OT DIIS 0.15E+00 1.4 0.00000277 -3800.0601878930 -4.40E-05
13 OT DIIS 0.15E+00 1.4 0.00000173 -3800.0602001779 -1.23E-05
14 OT DIIS 0.15E+00 1.4 0.00000117 -3800.0602043934 -4.22E-06
15 OT DIIS 0.15E+00 1.4 0.00000082 -3800.0602062573 -1.86E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999544 0.0000000456
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000449
Total charge density g-space grids: 0.0000000449
Overlap energy of the core charge distribution: 0.00001430759633
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.90641436033820
Hartree energy: 4107.62978576046771
Exchange-correlation energy: -928.12233630375181
Total energy: -3800.06020625732799
outer SCF iter = 1 RMS gradient = 0.82E-06 energy = -3800.0602062573
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.060206257327991
MD| ***************************************************************************
MD| Step number 23580
MD| Time [fs] 11790.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 35.904819 22.372798
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380006020626E+04 -0.380000015888E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00235303 -3794.8816644356 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00136938 -3797.8404358412 -2.96E+00
3 OT DIIS 0.15E+00 1.4 0.00053901 -3799.4845436355 -1.64E+00
4 OT DIIS 0.15E+00 1.4 0.00030628 -3799.8188103069 -3.34E-01
5 OT DIIS 0.15E+00 1.4 0.00017757 -3799.9635229913 -1.45E-01
6 OT DIIS 0.15E+00 1.4 0.00009266 -3800.0229953026 -5.95E-02
7 OT DIIS 0.15E+00 1.4 0.00005141 -3800.0383176731 -1.53E-02
8 OT DIIS 0.15E+00 1.4 0.00002713 -3800.0431820180 -4.86E-03
9 OT DIIS 0.15E+00 1.4 0.00001414 -3800.0445699858 -1.39E-03
10 OT DIIS 0.15E+00 1.4 0.00000881 -3800.0448955942 -3.26E-04
11 OT DIIS 0.15E+00 1.4 0.00000469 -3800.0450438934 -1.48E-04
12 OT DIIS 0.15E+00 1.4 0.00000313 -3800.0450778047 -3.39E-05
13 OT DIIS 0.15E+00 1.4 0.00000162 -3800.0450965437 -1.87E-05
14 OT DIIS 0.15E+00 1.4 0.00000107 -3800.0451003899 -3.85E-06
15 OT DIIS 0.15E+00 1.4 0.00000078 -3800.0451018914 -1.50E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998737 0.0000001263
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001257
Total charge density g-space grids: 0.0000001257
Overlap energy of the core charge distribution: 0.00001287720730
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.41813544821434
Hartree energy: 4106.55456961562413
Exchange-correlation energy: -928.54373545050430
Total energy: -3800.04510189143593
outer SCF iter = 1 RMS gradient = 0.78E-06 energy = -3800.0451018914
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.045101891435934
MD| ***************************************************************************
MD| Step number 23588
MD| Time [fs] 11794.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 37.826238 22.378395
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004510189E+04 -0.380000017516E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00237185 -3794.8202267606 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137248 -3797.8204350154 -3.00E+00
3 OT DIIS 0.15E+00 1.4 0.00054036 -3799.4593384943 -1.64E+00
4 OT DIIS 0.15E+00 1.4 0.00030448 -3799.7946135099 -3.35E-01
5 OT DIIS 0.15E+00 1.4 0.00017799 -3799.9353850402 -1.41E-01
6 OT DIIS 0.15E+00 1.4 0.00009393 -3799.9941252672 -5.87E-02
7 OT DIIS 0.15E+00 1.4 0.00005215 -3800.0098339217 -1.57E-02
8 OT DIIS 0.15E+00 1.4 0.00002756 -3800.0148297975 -5.00E-03
9 OT DIIS 0.15E+00 1.4 0.00001438 -3800.0162613698 -1.43E-03
10 OT DIIS 0.15E+00 1.4 0.00000916 -3800.0165899358 -3.29E-04
11 OT DIIS 0.15E+00 1.4 0.00000508 -3800.0167484362 -1.59E-04
12 OT DIIS 0.15E+00 1.4 0.00000289 -3800.0167986644 -5.02E-05
13 OT DIIS 0.15E+00 1.4 0.00000195 -3800.0168122051 -1.35E-05
14 OT DIIS 0.15E+00 1.4 0.00000136 -3800.0168183409 -6.14E-06
15 OT DIIS 0.15E+00 1.4 0.00000101 -3800.0168211810 -2.84E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1779.9999999565 0.0000000435
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000429
Total charge density g-space grids: 0.0000000429
Overlap energy of the core charge distribution: 0.00000993845917
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.98302252667463
Hartree energy: 4106.89144755868710
Exchange-correlation energy: -928.41721682285083
Total energy: -3800.01682118100780
outer SCF iter = 1 RMS gradient = 0.10E-05 energy = -3800.0168211810
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.1 0.00000072 -3800.0168231898 -2.01E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1779.9999999565 0.0000000435
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000429
Total charge density g-space grids: 0.0000000429
Overlap energy of the core charge distribution: 0.00000993845917
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.98309328491814
Hartree energy: 4106.89142440792057
Exchange-correlation energy: -928.41726643915536
Total energy: -3800.01682318983512
outer SCF iter = 2 RMS gradient = 0.72E-06 energy = -3800.0168231898
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.016823189835122
MD| ***************************************************************************
MD| Step number 23596
MD| Time [fs] 11798.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 41.532941 22.385313
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001682319E+04 -0.380000018117E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243098 -3794.5754669956 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140756 -3797.7267087873 -3.15E+00
3 OT DIIS 0.15E+00 1.4 0.00055840 -3799.4538867923 -1.73E+00
4 OT DIIS 0.15E+00 1.4 0.00031221 -3799.8143238675 -3.60E-01
5 OT DIIS 0.15E+00 1.4 0.00018204 -3799.9622081729 -1.48E-01
6 OT DIIS 0.15E+00 1.4 0.00009571 -3800.0238187425 -6.16E-02
7 OT DIIS 0.15E+00 1.4 0.00005280 -3800.0402004457 -1.64E-02
8 OT DIIS 0.15E+00 1.4 0.00002758 -3800.0453458015 -5.15E-03
9 OT DIIS 0.15E+00 1.4 0.00001434 -3800.0467698007 -1.42E-03
10 OT DIIS 0.15E+00 1.4 0.00000902 -3800.0470977096 -3.28E-04
11 OT DIIS 0.15E+00 1.4 0.00000483 -3800.0472526950 -1.55E-04
12 OT DIIS 0.15E+00 1.4 0.00000316 -3800.0472899620 -3.73E-05
13 OT DIIS 0.15E+00 1.4 0.00000178 -3800.0473082101 -1.82E-05
14 OT DIIS 0.15E+00 1.4 0.00000119 -3800.0473128515 -4.64E-06
15 OT DIIS 0.15E+00 1.4 0.00000088 -3800.0473147090 -1.86E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999973 0.0000000027
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000021
Total charge density g-space grids: 0.0000000021
Overlap energy of the core charge distribution: 0.00001125431097
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.39118287584733
Hartree energy: 4107.29029186202024
Exchange-correlation energy: -928.25471631921641
Total energy: -3800.04731470901606
outer SCF iter = 1 RMS gradient = 0.88E-06 energy = -3800.0473147090
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.047314709016064
MD| ***************************************************************************
MD| Step number 23604
MD| Time [fs] 11802.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.806450 22.385825
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004731471E+04 -0.380000019814E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00245156 -3794.5520086227 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141364 -3797.7522923021 -3.20E+00
3 OT DIIS 0.15E+00 1.4 0.00055765 -3799.4843042796 -1.73E+00
4 OT DIIS 0.15E+00 1.4 0.00031036 -3799.8409142075 -3.57E-01
5 OT DIIS 0.15E+00 1.4 0.00018351 -3799.9838002605 -1.43E-01
6 OT DIIS 0.15E+00 1.4 0.00009685 -3800.0458922930 -6.21E-02
7 OT DIIS 0.15E+00 1.4 0.00005313 -3800.0626999191 -1.68E-02
8 OT DIIS 0.15E+00 1.4 0.00002759 -3800.0679073372 -5.21E-03
9 OT DIIS 0.15E+00 1.4 0.00001423 -3800.0693276856 -1.42E-03
10 OT DIIS 0.15E+00 1.4 0.00000903 -3800.0696434222 -3.16E-04
11 OT DIIS 0.15E+00 1.4 0.00000485 -3800.0697964576 -1.53E-04
12 OT DIIS 0.15E+00 1.4 0.00000284 -3800.0698384659 -4.20E-05
13 OT DIIS 0.15E+00 1.4 0.00000176 -3800.0698516340 -1.32E-05
14 OT DIIS 0.15E+00 1.4 0.00000116 -3800.0698560737 -4.44E-06
15 OT DIIS 0.15E+00 1.4 0.00000084 -3800.0698577855 -1.71E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000369 -0.0000000369
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000375
Total charge density g-space grids: -0.0000000375
Overlap energy of the core charge distribution: 0.00001432399262
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.07330909377743
Hartree energy: 4106.78479346965014
Exchange-correlation energy: -928.45389029091632
Total energy: -3800.06985778547460
outer SCF iter = 1 RMS gradient = 0.84E-06 energy = -3800.0698577855
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.069857785474596
MD| ***************************************************************************
MD| Step number 23612
MD| Time [fs] 11806.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 39.471965 22.391960
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380006985779E+04 -0.380000022316E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00242153 -3794.6440851596 -3.79E+03
2 OT DIIS 0.15E+00 1.3 0.00140069 -3797.7705783863 -3.13E+00
3 OT DIIS 0.15E+00 1.4 0.00055039 -3799.4773090036 -1.71E+00
4 OT DIIS 0.15E+00 1.4 0.00030897 -3799.8245240132 -3.47E-01
5 OT DIIS 0.15E+00 1.4 0.00018026 -3799.9688575098 -1.44E-01
6 OT DIIS 0.15E+00 1.4 0.00009425 -3800.0292542844 -6.04E-02
7 OT DIIS 0.15E+00 1.4 0.00005217 -3800.0450033858 -1.57E-02
8 OT DIIS 0.15E+00 1.4 0.00002739 -3800.0499896486 -4.99E-03
9 OT DIIS 0.15E+00 1.4 0.00001416 -3800.0513927593 -1.40E-03
10 OT DIIS 0.15E+00 1.4 0.00000898 -3800.0517078184 -3.15E-04
11 OT DIIS 0.15E+00 1.4 0.00000482 -3800.0518600473 -1.52E-04
12 OT DIIS 0.15E+00 1.4 0.00000289 -3800.0519008864 -4.08E-05
13 OT DIIS 0.15E+00 1.4 0.00000181 -3800.0519144256 -1.35E-05
14 OT DIIS 0.15E+00 1.4 0.00000119 -3800.0519191522 -4.73E-06
15 OT DIIS 0.15E+00 1.4 0.00000085 -3800.0519210090 -1.86E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999703 0.0000000297
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000291
Total charge density g-space grids: 0.0000000291
Overlap energy of the core charge distribution: 0.00001233743481
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.83455724828445
Hartree energy: 4106.97172722946016
Exchange-correlation energy: -928.38413344216792
Total energy: -3800.05192100896511
outer SCF iter = 1 RMS gradient = 0.85E-06 energy = -3800.0519210090
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.051921008965110
MD| ***************************************************************************
MD| Step number 23620
MD| Time [fs] 11810.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.441207 22.392335
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005192101E+04 -0.380000024167E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00240468 -3794.6764112390 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139757 -3797.7654329644 -3.09E+00
3 OT DIIS 0.15E+00 1.4 0.00054950 -3799.4747743999 -1.71E+00
4 OT DIIS 0.15E+00 1.4 0.00030996 -3799.8224400932 -3.48E-01
5 OT DIIS 0.15E+00 1.4 0.00017970 -3799.9691654626 -1.47E-01
6 OT DIIS 0.15E+00 1.4 0.00009369 -3800.0292564375 -6.01E-02
7 OT DIIS 0.15E+00 1.4 0.00005213 -3800.0447095898 -1.55E-02
8 OT DIIS 0.15E+00 1.4 0.00002749 -3800.0496665081 -4.96E-03
9 OT DIIS 0.15E+00 1.4 0.00001433 -3800.0510813292 -1.41E-03
10 OT DIIS 0.15E+00 1.4 0.00000906 -3800.0514086825 -3.27E-04
11 OT DIIS 0.15E+00 1.4 0.00000490 -3800.0515656568 -1.57E-04
12 OT DIIS 0.15E+00 1.5 0.00000310 -3800.0516063488 -4.07E-05
13 OT DIIS 0.15E+00 1.4 0.00000193 -3800.0516226901 -1.63E-05
14 OT DIIS 0.15E+00 1.4 0.00000127 -3800.0516283669 -5.68E-06
15 OT DIIS 0.15E+00 1.4 0.00000094 -3800.0516305339 -2.17E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999997728 0.0000002272
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000002266
Total charge density g-space grids: 0.0000002266
Overlap energy of the core charge distribution: 0.00001086460383
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.80251170917018
Hartree energy: 4106.98995414712772
Exchange-correlation energy: -928.37002287280700
Total energy: -3800.05163053388378
outer SCF iter = 1 RMS gradient = 0.94E-06 energy = -3800.0516305339
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.051630533883781
MD| ***************************************************************************
MD| Step number 23628
MD| Time [fs] 11814.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.742861 22.392818
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005163053E+04 -0.380000026001E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243723 -3794.5416989407 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141490 -3797.7132892719 -3.17E+00
3 OT DIIS 0.15E+00 1.4 0.00055824 -3799.4628760428 -1.75E+00
4 OT DIIS 0.15E+00 1.4 0.00031286 -3799.8225375634 -3.60E-01
5 OT DIIS 0.15E+00 1.4 0.00018211 -3799.9715448632 -1.49E-01
6 OT DIIS 0.15E+00 1.4 0.00009575 -3800.0331474650 -6.16E-02
7 OT DIIS 0.15E+00 1.4 0.00005321 -3800.0494338435 -1.63E-02
8 OT DIIS 0.15E+00 1.4 0.00002811 -3800.0546401335 -5.21E-03
9 OT DIIS 0.15E+00 1.4 0.00001477 -3800.0561266963 -1.49E-03
10 OT DIIS 0.15E+00 1.4 0.00000949 -3800.0564737493 -3.47E-04
11 OT DIIS 0.15E+00 1.4 0.00000524 -3800.0566474916 -1.74E-04
12 OT DIIS 0.15E+00 1.4 0.00000327 -3800.0566972922 -4.98E-05
13 OT DIIS 0.15E+00 1.4 0.00000221 -3800.0567152886 -1.80E-05
14 OT DIIS 0.15E+00 1.4 0.00000153 -3800.0567234360 -8.15E-06
15 OT DIIS 0.15E+00 1.4 0.00000117 -3800.0567270031 -3.57E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1779.9999999723 0.0000000277
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000271
Total charge density g-space grids: 0.0000000271
Overlap energy of the core charge distribution: 0.00001177989986
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.11909472049047
Hartree energy: 4106.75769640989711
Exchange-correlation energy: -928.45944553141908
Total energy: -3800.05672700311061
outer SCF iter = 1 RMS gradient = 0.12E-05 energy = -3800.0567270031
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.1 0.00000083 -3800.0567297854 -2.78E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1779.9999999723 0.0000000277
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000271
Total charge density g-space grids: 0.0000000271
Overlap energy of the core charge distribution: 0.00001177989986
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.11965802391478
Hartree energy: 4106.75724330441881
Exchange-correlation energy: -928.45955851167071
Total energy: -3800.05672978541634
outer SCF iter = 2 RMS gradient = 0.83E-06 energy = -3800.0567297854
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.056729785416337
MD| ***************************************************************************
MD| Step number 23636
MD| Time [fs] 11818.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 58.312335 22.405605
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005672979E+04 -0.380000028012E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00241920 -3794.6618411467 -3.79E+03
2 OT DIIS 0.15E+00 1.3 0.00140050 -3797.7824469092 -3.12E+00
3 OT DIIS 0.15E+00 1.4 0.00055662 -3799.4922923465 -1.71E+00
4 OT DIIS 0.15E+00 1.4 0.00031002 -3799.8514565899 -3.59E-01
5 OT DIIS 0.15E+00 1.4 0.00018067 -3799.9972894269 -1.46E-01
6 OT DIIS 0.15E+00 1.4 0.00009484 -3800.0579919241 -6.07E-02
7 OT DIIS 0.15E+00 1.4 0.00005236 -3800.0740454135 -1.61E-02
8 OT DIIS 0.15E+00 1.4 0.00002755 -3800.0790920452 -5.05E-03
9 OT DIIS 0.15E+00 1.4 0.00001445 -3800.0805154333 -1.42E-03
10 OT DIIS 0.15E+00 1.4 0.00000923 -3800.0808475909 -3.32E-04
11 OT DIIS 0.15E+00 1.4 0.00000507 -3800.0810121333 -1.65E-04
12 OT DIIS 0.15E+00 1.4 0.00000332 -3800.0810556086 -4.35E-05
13 OT DIIS 0.15E+00 1.4 0.00000207 -3800.0810756016 -2.00E-05
14 OT DIIS 0.15E+00 1.4 0.00000146 -3800.0810824040 -6.80E-06
15 OT DIIS 0.15E+00 1.4 0.00000111 -3800.0810855434 -3.14E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1779.9999999711 0.0000000289
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000283
Total charge density g-space grids: 0.0000000283
Overlap energy of the core charge distribution: 0.00001464732861
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.23919713280111
Hartree energy: 4106.64668780545344
Exchange-correlation energy: -928.49290074696796
Total energy: -3800.08108554336286
outer SCF iter = 1 RMS gradient = 0.11E-05 energy = -3800.0810855434
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000078 -3800.0810879823 -2.44E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1779.9999999711 0.0000000289
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000283
Total charge density g-space grids: 0.0000000283
Overlap energy of the core charge distribution: 0.00001464732861
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.23955705834624
Hartree energy: 4106.64639639725829
Exchange-correlation energy: -928.49297170322325
Total energy: -3800.08108798226795
outer SCF iter = 2 RMS gradient = 0.78E-06 energy = -3800.0810879823
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.081087982267945
MD| ***************************************************************************
MD| Step number 23644
MD| Time [fs] 11822.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 33.229200 22.409447
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380008108798E+04 -0.380000030880E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00235558 -3794.9508353910 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00135980 -3797.9062688588 -2.96E+00
3 OT DIIS 0.15E+00 1.4 0.00053902 -3799.5118157455 -1.61E+00
4 OT DIIS 0.15E+00 1.4 0.00029953 -3799.8460923075 -3.34E-01
5 OT DIIS 0.15E+00 1.4 0.00017734 -3799.9791254892 -1.33E-01
6 OT DIIS 0.15E+00 1.4 0.00009318 -3800.0374501059 -5.83E-02
7 OT DIIS 0.15E+00 1.4 0.00005091 -3800.0530561189 -1.56E-02
8 OT DIIS 0.15E+00 1.4 0.00002653 -3800.0578362033 -4.78E-03
9 OT DIIS 0.15E+00 1.4 0.00001374 -3800.0591497524 -1.31E-03
10 OT DIIS 0.15E+00 1.4 0.00000875 -3800.0594448593 -2.95E-04
11 OT DIIS 0.15E+00 1.4 0.00000472 -3800.0595894181 -1.45E-04
12 OT DIIS 0.15E+00 1.4 0.00000286 -3800.0596287555 -3.93E-05
13 OT DIIS 0.15E+00 1.4 0.00000176 -3800.0596426084 -1.39E-05
14 OT DIIS 0.15E+00 1.4 0.00000119 -3800.0596469877 -4.38E-06
15 OT DIIS 0.15E+00 1.4 0.00000087 -3800.0596489001 -1.91E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999907 0.0000000093
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000086
Total charge density g-space grids: 0.0000000086
Overlap energy of the core charge distribution: 0.00001159263820
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.38051970211200
Hartree energy: 4107.28447078250792
Exchange-correlation energy: -928.25056659538313
Total energy: -3800.05964890010364
outer SCF iter = 1 RMS gradient = 0.87E-06 energy = -3800.0596489001
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.059648900103639
MD| ***************************************************************************
MD| Step number 23652
MD| Time [fs] 11826.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 30.666341 22.412370
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005964890E+04 -0.380000032981E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00232237 -3795.0430039499 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00134573 -3797.9206943591 -2.88E+00
3 OT DIIS 0.15E+00 1.4 0.00052996 -3799.4998116203 -1.58E+00
4 OT DIIS 0.15E+00 1.4 0.00029599 -3799.8230383959 -3.23E-01
5 OT DIIS 0.15E+00 1.4 0.00017331 -3799.9549458554 -1.32E-01
6 OT DIIS 0.15E+00 1.4 0.00009114 -3800.0105860184 -5.56E-02
7 OT DIIS 0.15E+00 1.4 0.00005035 -3800.0253705629 -1.48E-02
8 OT DIIS 0.15E+00 1.4 0.00002638 -3800.0300212757 -4.65E-03
9 OT DIIS 0.15E+00 1.4 0.00001368 -3800.0313195377 -1.30E-03
10 OT DIIS 0.15E+00 1.4 0.00000866 -3800.0316138099 -2.94E-04
11 OT DIIS 0.15E+00 1.4 0.00000467 -3800.0317552535 -1.41E-04
12 OT DIIS 0.15E+00 1.4 0.00000279 -3800.0317940134 -3.88E-05
13 OT DIIS 0.15E+00 1.4 0.00000179 -3800.0318064972 -1.25E-05
14 OT DIIS 0.15E+00 1.4 0.00000119 -3800.0318112680 -4.77E-06
15 OT DIIS 0.15E+00 1.4 0.00000087 -3800.0318131862 -1.92E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998957 0.0000001043
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001037
Total charge density g-space grids: 0.0000001037
Overlap energy of the core charge distribution: 0.00001059380864
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.62408436109490
Hartree energy: 4106.41782397264978
Exchange-correlation energy: -928.59964773180059
Total energy: -3800.03181318622501
outer SCF iter = 1 RMS gradient = 0.87E-06 energy = -3800.0318131862
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.031813186225008
MD| ***************************************************************************
MD| Step number 23660
MD| Time [fs] 11830.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.107784 22.412968
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003181319E+04 -0.380000034092E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00239623 -3794.7216822365 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139027 -3797.7864116778 -3.06E+00
3 OT DIIS 0.15E+00 1.4 0.00054836 -3799.4750397562 -1.69E+00
4 OT DIIS 0.15E+00 1.4 0.00030702 -3799.8220761162 -3.47E-01
5 OT DIIS 0.15E+00 1.4 0.00017704 -3799.9663699083 -1.44E-01
6 OT DIIS 0.15E+00 1.4 0.00009231 -3800.0245651029 -5.82E-02
7 OT DIIS 0.15E+00 1.4 0.00005101 -3800.0396094423 -1.50E-02
8 OT DIIS 0.15E+00 1.4 0.00002692 -3800.0443383960 -4.73E-03
9 OT DIIS 0.15E+00 1.4 0.00001401 -3800.0456890369 -1.35E-03
10 OT DIIS 0.15E+00 1.4 0.00000879 -3800.0460030649 -3.14E-04
11 OT DIIS 0.15E+00 1.4 0.00000472 -3800.0461499732 -1.47E-04
12 OT DIIS 0.15E+00 1.4 0.00000308 -3800.0461859155 -3.59E-05
13 OT DIIS 0.15E+00 1.4 0.00000183 -3800.0462025370 -1.66E-05
14 OT DIIS 0.15E+00 1.4 0.00000120 -3800.0462075636 -5.03E-06
15 OT DIIS 0.15E+00 1.4 0.00000088 -3800.0462094763 -1.91E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999985 0.0000000015
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000008
Total charge density g-space grids: 0.0000000008
Overlap energy of the core charge distribution: 0.00001327566700
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.93725432604651
Hartree energy: 4106.89722129362144
Exchange-correlation energy: -928.40661398968518
Total energy: -3800.04620947632793
outer SCF iter = 1 RMS gradient = 0.88E-06 energy = -3800.0462094763
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.046209476327931
MD| ***************************************************************************
MD| Step number 23668
MD| Time [fs] 11834.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 45.153916 22.420973
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004620948E+04 -0.380000035707E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00251031 -3794.2278623418 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00145613 -3797.5910873623 -3.36E+00
3 OT DIIS 0.15E+00 1.4 0.00057505 -3799.4427973052 -1.85E+00
4 OT DIIS 0.15E+00 1.4 0.00032185 -3799.8244595770 -3.82E-01
5 OT DIIS 0.15E+00 1.4 0.00018699 -3799.9819493220 -1.57E-01
6 OT DIIS 0.15E+00 1.4 0.00009760 -3800.0470110865 -6.51E-02
7 OT DIIS 0.15E+00 1.4 0.00005394 -3800.0639056281 -1.69E-02
8 OT DIIS 0.15E+00 1.4 0.00002835 -3800.0692291969 -5.32E-03
9 OT DIIS 0.15E+00 1.4 0.00001479 -3800.0707301786 -1.50E-03
10 OT DIIS 0.15E+00 1.4 0.00000934 -3800.0710775105 -3.47E-04
11 OT DIIS 0.15E+00 1.4 0.00000499 -3800.0712443676 -1.67E-04
12 OT DIIS 0.15E+00 1.4 0.00000323 -3800.0712848938 -4.05E-05
13 OT DIIS 0.15E+00 1.4 0.00000193 -3800.0713031032 -1.82E-05
14 OT DIIS 0.15E+00 1.4 0.00000128 -3800.0713086752 -5.57E-06
15 OT DIIS 0.15E+00 1.4 0.00000095 -3800.0713108455 -2.17E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000161 -0.0000000161
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000167
Total charge density g-space grids: -0.0000000167
Overlap energy of the core charge distribution: 0.00001475105775
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.83292351986029
Hartree energy: 4106.94838377055021
Exchange-correlation energy: -928.37854850501708
Total energy: -3800.07131084552702
outer SCF iter = 1 RMS gradient = 0.95E-06 energy = -3800.0713108455
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.071310845527023
MD| ***************************************************************************
MD| Step number 23676
MD| Time [fs] 11838.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 27.410442 22.422724
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380007131085E+04 -0.380000038197E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00252241 -3794.2225127888 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00145975 -3797.6151248989 -3.39E+00
3 OT DIIS 0.15E+00 1.4 0.00057652 -3799.4709628532 -1.86E+00
4 OT DIIS 0.15E+00 1.4 0.00032351 -3799.8540711347 -3.83E-01
5 OT DIIS 0.15E+00 1.4 0.00018792 -3800.0136554594 -1.60E-01
6 OT DIIS 0.15E+00 1.4 0.00009826 -3800.0794353616 -6.58E-02
7 OT DIIS 0.15E+00 1.4 0.00005437 -3800.0965370742 -1.71E-02
8 OT DIIS 0.15E+00 1.4 0.00002858 -3800.1019308205 -5.39E-03
9 OT DIIS 0.15E+00 1.4 0.00001486 -3800.1034504033 -1.52E-03
10 OT DIIS 0.15E+00 1.4 0.00000933 -3800.1038013390 -3.51E-04
11 OT DIIS 0.15E+00 1.4 0.00000501 -3800.1039659977 -1.65E-04
12 OT DIIS 0.15E+00 1.4 0.00000314 -3800.1040081652 -4.22E-05
13 OT DIIS 0.15E+00 1.4 0.00000195 -3800.1040245552 -1.64E-05
14 OT DIIS 0.15E+00 1.4 0.00000128 -3800.1040302245 -5.67E-06
15 OT DIIS 0.15E+00 1.4 0.00000094 -3800.1040324058 -2.18E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999406 0.0000000594
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000588
Total charge density g-space grids: 0.0000000588
Overlap energy of the core charge distribution: 0.00001100788870
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.38371867879232
Hartree energy: 4106.52488530068695
Exchange-correlation energy: -928.53856301114024
Total energy: -3800.10403240575033
outer SCF iter = 1 RMS gradient = 0.94E-06 energy = -3800.1040324058
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.104032405750331
MD| ***************************************************************************
MD| Step number 23684
MD| Time [fs] 11842.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 53.476357 22.433593
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380010403241E+04 -0.380000041825E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00241781 -3794.6873451105 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140020 -3797.8060991369 -3.12E+00
3 OT DIIS 0.15E+00 1.4 0.00055189 -3799.5143580316 -1.71E+00
4 OT DIIS 0.15E+00 1.4 0.00030957 -3799.8654595290 -3.51E-01
5 OT DIIS 0.15E+00 1.4 0.00018300 -3800.0092891274 -1.44E-01
6 OT DIIS 0.15E+00 1.4 0.00009637 -3800.0717402840 -6.25E-02
7 OT DIIS 0.15E+00 1.4 0.00005290 -3800.0884437700 -1.67E-02
8 OT DIIS 0.15E+00 1.4 0.00002766 -3800.0936229324 -5.18E-03
9 OT DIIS 0.15E+00 1.4 0.00001433 -3800.0950605053 -1.44E-03
10 OT DIIS 0.15E+00 1.4 0.00000918 -3800.0953816144 -3.21E-04
11 OT DIIS 0.15E+00 1.4 0.00000504 -3800.0955405737 -1.59E-04
12 OT DIIS 0.15E+00 1.4 0.00000288 -3800.0955887572 -4.82E-05
13 OT DIIS 0.15E+00 1.4 0.00000185 -3800.0956026024 -1.38E-05
14 OT DIIS 0.15E+00 1.4 0.00000129 -3800.0956076371 -5.03E-06
15 OT DIIS 0.15E+00 1.4 0.00000094 -3800.0956100611 -2.42E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999717 0.0000000283
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000277
Total charge density g-space grids: 0.0000000277
Overlap energy of the core charge distribution: 0.00001007305212
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.07913343091877
Hartree energy: 4107.46642204219279
Exchange-correlation energy: -928.16709122526026
Total energy: -3800.09561006107469
outer SCF iter = 1 RMS gradient = 0.94E-06 energy = -3800.0956100611
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.095610061074694
MD| ***************************************************************************
MD| Step number 23692
MD| Time [fs] 11846.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 50.168798 22.443274
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380009561006E+04 -0.380000045148E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00230805 -3795.1372611436 -3.80E+03
2 OT DIIS 0.15E+00 1.5 0.00133610 -3797.9777917138 -2.84E+00
3 OT DIIS 0.15E+00 1.4 0.00052891 -3799.5338594770 -1.56E+00
4 OT DIIS 0.15E+00 1.4 0.00029402 -3799.8573022620 -3.23E-01
5 OT DIIS 0.15E+00 1.4 0.00017073 -3799.9885283275 -1.31E-01
6 OT DIIS 0.15E+00 1.4 0.00008968 -3800.0426113055 -5.41E-02
7 OT DIIS 0.15E+00 1.4 0.00004952 -3800.0569254584 -1.43E-02
8 OT DIIS 0.15E+00 1.4 0.00002594 -3800.0614330259 -4.51E-03
9 OT DIIS 0.15E+00 1.4 0.00001343 -3800.0626906860 -1.26E-03
10 OT DIIS 0.15E+00 1.4 0.00000849 -3800.0629751984 -2.85E-04
11 OT DIIS 0.15E+00 1.4 0.00000453 -3800.0631116249 -1.36E-04
12 OT DIIS 0.15E+00 1.4 0.00000286 -3800.0631455283 -3.39E-05
13 OT DIIS 0.15E+00 1.4 0.00000171 -3800.0631595424 -1.40E-05
14 OT DIIS 0.15E+00 1.4 0.00000113 -3800.0631636880 -4.15E-06
15 OT DIIS 0.15E+00 1.4 0.00000082 -3800.0631653310 -1.64E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999527 0.0000000473
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000467
Total charge density g-space grids: 0.0000000467
Overlap energy of the core charge distribution: 0.00001465195460
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.06589053322932
Hartree energy: 4106.06010839391638
Exchange-correlation energy: -928.71509452815576
Total energy: -3800.06316533103382
outer SCF iter = 1 RMS gradient = 0.82E-06 energy = -3800.0631653310
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.063165331033815
MD| ***************************************************************************
MD| Step number 23700
MD| Time [fs] 11850.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.380384 22.443600
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380006316533E+04 -0.380000047330E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00233480 -3795.0278432121 -3.80E+03
2 OT DIIS 0.15E+00 1.3 0.00134715 -3797.9307875125 -2.90E+00
3 OT DIIS 0.15E+00 1.3 0.00053440 -3799.5066112091 -1.58E+00
4 OT DIIS 0.15E+00 1.4 0.00029600 -3799.8374333597 -3.31E-01
5 OT DIIS 0.15E+00 1.4 0.00017118 -3799.9709276256 -1.33E-01
6 OT DIIS 0.15E+00 1.4 0.00009032 -3800.0250192017 -5.41E-02
7 OT DIIS 0.15E+00 1.4 0.00004991 -3800.0395468199 -1.45E-02
8 OT DIIS 0.15E+00 1.4 0.00002617 -3800.0441283410 -4.58E-03
9 OT DIIS 0.15E+00 1.4 0.00001359 -3800.0454107595 -1.28E-03
10 OT DIIS 0.15E+00 1.4 0.00000869 -3800.0457008625 -2.90E-04
11 OT DIIS 0.15E+00 1.4 0.00000479 -3800.0458444223 -1.44E-04
12 OT DIIS 0.15E+00 1.4 0.00000304 -3800.0458847914 -4.04E-05
13 OT DIIS 0.15E+00 1.4 0.00000198 -3800.0459006650 -1.59E-05
14 OT DIIS 0.15E+00 1.4 0.00000138 -3800.0459069986 -6.33E-06
15 OT DIIS 0.15E+00 1.4 0.00000105 -3800.0459097978 -2.80E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000000682 -0.0000000682
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000688
Total charge density g-space grids: -0.0000000688
Overlap energy of the core charge distribution: 0.00001562839914
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.95980055982182
Hartree energy: 4106.87491015455817
Exchange-correlation energy: -928.40655175858979
Total energy: -3800.04590979778914
outer SCF iter = 1 RMS gradient = 0.10E-05 energy = -3800.0459097978
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000074 -3800.0459119698 -2.17E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000000682 -0.0000000682
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000688
Total charge density g-space grids: -0.0000000688
Overlap energy of the core charge distribution: 0.00001562839914
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.95954315969311
Hartree energy: 4106.87511669982541
Exchange-correlation energy: -928.40650307575595
Total energy: -3800.04591196981664
outer SCF iter = 2 RMS gradient = 0.74E-06 energy = -3800.0459119698
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.045911969816643
MD| ***************************************************************************
MD| Step number 23708
MD| Time [fs] 11854.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 29.799918 22.446154
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004591197E+04 -0.380000048908E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00244704 -3794.5115945178 -3.79E+03
2 OT DIIS 0.15E+00 1.3 0.00141594 -3797.7025378076 -3.19E+00
3 OT DIIS 0.15E+00 1.4 0.00056565 -3799.4502343588 -1.75E+00
4 OT DIIS 0.15E+00 1.4 0.00031507 -3799.8208611461 -3.71E-01
5 OT DIIS 0.15E+00 1.4 0.00018244 -3799.9722710217 -1.51E-01
6 OT DIIS 0.15E+00 1.4 0.00009542 -3800.0343789521 -6.21E-02
7 OT DIIS 0.15E+00 1.4 0.00005283 -3800.0506250648 -1.62E-02
8 OT DIIS 0.15E+00 1.4 0.00002768 -3800.0557775432 -5.15E-03
9 OT DIIS 0.15E+00 1.4 0.00001438 -3800.0572114680 -1.43E-03
10 OT DIIS 0.15E+00 1.4 0.00000870 -3800.0575564116 -3.45E-04
11 OT DIIS 0.15E+00 1.4 0.00000478 -3800.0576957908 -1.39E-04
12 OT DIIS 0.15E+00 1.4 0.00000316 -3800.0577318268 -3.60E-05
13 OT DIIS 0.15E+00 1.4 0.00000161 -3800.0577517055 -1.99E-05
14 OT DIIS 0.15E+00 1.4 0.00000109 -3800.0577556325 -3.93E-06
15 OT DIIS 0.15E+00 1.4 0.00000079 -3800.0577573449 -1.71E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000932 -0.0000000932
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000938
Total charge density g-space grids: -0.0000000938
Overlap energy of the core charge distribution: 0.00001237375750
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.17901185389155
Hartree energy: 4106.71269539769673
Exchange-correlation energy: -928.47539258827510
Total energy: -3800.05775734490726
outer SCF iter = 1 RMS gradient = 0.79E-06 energy = -3800.0577573449
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.057757344907259
MD| ***************************************************************************
MD| Step number 23716
MD| Time [fs] 11858.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 30.217310 22.448844
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005775734E+04 -0.380000050890E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00247093 -3794.4032178298 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142958 -3797.6582071476 -3.25E+00
3 OT DIIS 0.15E+00 1.4 0.00056766 -3799.4372771915 -1.78E+00
4 OT DIIS 0.15E+00 1.4 0.00031831 -3799.8092764137 -3.72E-01
5 OT DIIS 0.15E+00 1.4 0.00018564 -3799.9630918929 -1.54E-01
6 OT DIIS 0.15E+00 1.4 0.00009795 -3800.0269022999 -6.38E-02
7 OT DIIS 0.15E+00 1.4 0.00005451 -3800.0439255268 -1.70E-02
8 OT DIIS 0.15E+00 1.4 0.00002885 -3800.0493698019 -5.44E-03
9 OT DIIS 0.15E+00 1.4 0.00001521 -3800.0509199406 -1.55E-03
10 OT DIIS 0.15E+00 1.4 0.00000947 -3800.0512970865 -3.77E-04
11 OT DIIS 0.15E+00 1.4 0.00000520 -3800.0514660963 -1.69E-04
12 OT DIIS 0.15E+00 1.4 0.00000301 -3800.0515165062 -5.04E-05
13 OT DIIS 0.15E+00 1.4 0.00000202 -3800.0515305114 -1.40E-05
14 OT DIIS 0.15E+00 1.4 0.00000132 -3800.0515369709 -6.46E-06
15 OT DIIS 0.15E+00 1.4 0.00000094 -3800.0515395030 -2.53E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999282 0.0000000718
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000712
Total charge density g-space grids: 0.0000000712
Overlap energy of the core charge distribution: 0.00001271976425
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.03896144773489
Hartree energy: 4106.08884868224141
Exchange-correlation energy: -928.70527797075079
Total energy: -3800.05153950298882
outer SCF iter = 1 RMS gradient = 0.94E-06 energy = -3800.0515395030
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.051539502988817
MD| ***************************************************************************
MD| Step number 23724
MD| Time [fs] 11862.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 31.304912 22.451901
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005153950E+04 -0.380000052651E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00238915 -3794.7449003501 -3.79E+03
2 OT DIIS 0.15E+00 1.3 0.00138605 -3797.7921054338 -3.05E+00
3 OT DIIS 0.15E+00 1.4 0.00054620 -3799.4696145477 -1.68E+00
4 OT DIIS 0.15E+00 1.4 0.00030847 -3799.8130619215 -3.43E-01
5 OT DIIS 0.15E+00 1.4 0.00018054 -3799.9574197628 -1.44E-01
6 OT DIIS 0.15E+00 1.4 0.00009454 -3800.0183154946 -6.09E-02
7 OT DIIS 0.15E+00 1.4 0.00005226 -3800.0342482210 -1.59E-02
8 OT DIIS 0.15E+00 1.4 0.00002758 -3800.0392784506 -5.03E-03
9 OT DIIS 0.15E+00 1.4 0.00001430 -3800.0407154517 -1.44E-03
10 OT DIIS 0.15E+00 1.4 0.00000910 -3800.0410389421 -3.23E-04
11 OT DIIS 0.15E+00 1.4 0.00000495 -3800.0411953406 -1.56E-04
12 OT DIIS 0.15E+00 1.4 0.00000289 -3800.0412400549 -4.47E-05
13 OT DIIS 0.15E+00 1.4 0.00000184 -3800.0412537023 -1.36E-05
14 OT DIIS 0.15E+00 1.4 0.00000126 -3800.0412585540 -4.85E-06
15 OT DIIS 0.15E+00 1.4 0.00000091 -3800.0412607383 -2.18E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998017 0.0000001983
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001978
Total charge density g-space grids: 0.0000001978
Overlap energy of the core charge distribution: 0.00001583024013
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.51775946003363
Hartree energy: 4107.18261382367200
Exchange-correlation energy: -928.26756547022342
Total energy: -3800.04126073825500
outer SCF iter = 1 RMS gradient = 0.91E-06 energy = -3800.0412607383
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.041260738255005
MD| ***************************************************************************
MD| Step number 23732
MD| Time [fs] 11866.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.574677 22.452287
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004126074E+04 -0.380000054054E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00236142 -3794.8638112901 -3.79E+03
2 OT DIIS 0.15E+00 1.3 0.00136990 -3797.8396920333 -2.98E+00
3 OT DIIS 0.15E+00 1.4 0.00053973 -3799.4793105261 -1.64E+00
4 OT DIIS 0.15E+00 1.4 0.00030410 -3799.8145979893 -3.35E-01
5 OT DIIS 0.15E+00 1.4 0.00017453 -3799.9575101367 -1.43E-01
6 OT DIIS 0.15E+00 1.4 0.00009050 -3800.0146397185 -5.71E-02
7 OT DIIS 0.15E+00 1.4 0.00005094 -3800.0289872217 -1.43E-02
8 OT DIIS 0.15E+00 1.4 0.00002757 -3800.0336778737 -4.69E-03
9 OT DIIS 0.15E+00 1.5 0.00001477 -3800.0350872114 -1.41E-03
10 OT DIIS 0.15E+00 1.4 0.00000884 -3800.0354629286 -3.76E-04
11 OT DIIS 0.15E+00 1.4 0.00000472 -3800.0356139604 -1.51E-04
12 OT DIIS 0.15E+00 1.4 0.00000311 -3800.0356499831 -3.60E-05
13 OT DIIS 0.15E+00 1.4 0.00000194 -3800.0356665805 -1.66E-05
14 OT DIIS 0.15E+00 1.4 0.00000130 -3800.0356722563 -5.68E-06
15 OT DIIS 0.15E+00 1.4 0.00000093 -3800.0356747267 -2.47E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999997603 0.0000002397
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000002391
Total charge density g-space grids: 0.0000002391
Overlap energy of the core charge distribution: 0.00001422080307
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.24832469560533
Hartree energy: 4105.93916450344022
Exchange-correlation energy: -928.74909376453184
Total energy: -3800.03567472666145
outer SCF iter = 1 RMS gradient = 0.93E-06 energy = -3800.0356747267
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.035674726661455
MD| ***************************************************************************
MD| Step number 23740
MD| Time [fs] 11870.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 87.701269 22.474686
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003567473E+04 -0.380000055260E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243786 -3794.5875911709 -3.79E+03
2 OT DIIS 0.15E+00 1.3 0.00140366 -3797.7505780617 -3.16E+00
3 OT DIIS 0.15E+00 1.4 0.00055277 -3799.4552335236 -1.70E+00
4 OT DIIS 0.15E+00 1.4 0.00030804 -3799.8058019135 -3.51E-01
5 OT DIIS 0.15E+00 1.4 0.00018012 -3799.9484742375 -1.43E-01
6 OT DIIS 0.15E+00 1.4 0.00009469 -3800.0083418330 -5.99E-02
7 OT DIIS 0.15E+00 1.4 0.00005224 -3800.0242762904 -1.59E-02
8 OT DIIS 0.15E+00 1.4 0.00002750 -3800.0292739755 -5.00E-03
9 OT DIIS 0.15E+00 1.4 0.00001425 -3800.0306919457 -1.42E-03
10 OT DIIS 0.15E+00 1.4 0.00000905 -3800.0310120148 -3.20E-04
11 OT DIIS 0.15E+00 1.4 0.00000494 -3800.0311659051 -1.54E-04
12 OT DIIS 0.15E+00 1.4 0.00000285 -3800.0312112415 -4.53E-05
13 OT DIIS 0.15E+00 1.4 0.00000185 -3800.0312242365 -1.30E-05
14 OT DIIS 0.15E+00 1.4 0.00000124 -3800.0312294298 -5.19E-06
15 OT DIIS 0.15E+00 1.4 0.00000091 -3800.0312315762 -2.15E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999495 0.0000000505
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000499
Total charge density g-space grids: 0.0000000499
Overlap energy of the core charge distribution: 0.00001079083063
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.61126723798543
Hartree energy: 4107.13117676084767
Exchange-correlation energy: -928.29960198393519
Total energy: -3800.03123157624896
outer SCF iter = 1 RMS gradient = 0.91E-06 energy = -3800.0312315762
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.031231576248956
MD| ***************************************************************************
MD| Step number 23748
MD| Time [fs] 11874.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 27.174625 22.476295
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003123158E+04 -0.380000056310E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00247624 -3794.4029299801 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00143014 -3797.6683620608 -3.27E+00
3 OT DIIS 0.15E+00 1.4 0.00056968 -3799.4471108759 -1.78E+00
4 OT DIIS 0.15E+00 1.4 0.00031840 -3799.8216633933 -3.75E-01
5 OT DIIS 0.15E+00 1.4 0.00018448 -3799.9760136339 -1.54E-01
6 OT DIIS 0.15E+00 1.4 0.00009594 -3800.0396300484 -6.36E-02
7 OT DIIS 0.15E+00 1.4 0.00005316 -3800.0559659976 -1.63E-02
8 OT DIIS 0.15E+00 1.4 0.00002804 -3800.0611538067 -5.19E-03
9 OT DIIS 0.15E+00 1.4 0.00001468 -3800.0626238524 -1.47E-03
10 OT DIIS 0.15E+00 1.4 0.00000901 -3800.0629807227 -3.57E-04
11 OT DIIS 0.15E+00 1.4 0.00000489 -3800.0631340357 -1.53E-04
12 OT DIIS 0.15E+00 1.4 0.00000331 -3800.0631711914 -3.72E-05
13 OT DIIS 0.15E+00 1.4 0.00000176 -3800.0631931056 -2.19E-05
14 OT DIIS 0.15E+00 1.4 0.00000122 -3800.0631978059 -4.70E-06
15 OT DIIS 0.15E+00 1.4 0.00000090 -3800.0632000346 -2.23E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000210 -0.0000000210
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000217
Total charge density g-space grids: -0.0000000217
Overlap energy of the core charge distribution: 0.00001285682049
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.27102055257228
Hartree energy: 4106.63957459529684
Exchange-correlation energy: -928.49972365727820
Total energy: -3800.06320003456585
outer SCF iter = 1 RMS gradient = 0.90E-06 energy = -3800.0632000346
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.063200034565853
MD| ***************************************************************************
MD| Step number 23756
MD| Time [fs] 11878.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 28.979222 22.478516
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380006320003E+04 -0.380000058449E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243574 -3794.5846291935 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140589 -3797.7442778886 -3.16E+00
3 OT DIIS 0.15E+00 1.4 0.00055940 -3799.4602249004 -1.72E+00
4 OT DIIS 0.15E+00 1.4 0.00031147 -3799.8215352787 -3.61E-01
5 OT DIIS 0.15E+00 1.4 0.00018121 -3799.9682453721 -1.47E-01
6 OT DIIS 0.15E+00 1.4 0.00009566 -3800.0286682401 -6.04E-02
7 OT DIIS 0.15E+00 1.4 0.00005264 -3800.0449709060 -1.63E-02
8 OT DIIS 0.15E+00 1.4 0.00002742 -3800.0500680616 -5.10E-03
9 OT DIIS 0.15E+00 1.4 0.00001411 -3800.0514744738 -1.41E-03
10 OT DIIS 0.15E+00 1.4 0.00000895 -3800.0517853424 -3.11E-04
11 OT DIIS 0.15E+00 1.4 0.00000483 -3800.0519350257 -1.50E-04
12 OT DIIS 0.15E+00 1.4 0.00000273 -3800.0519781591 -4.31E-05
13 OT DIIS 0.15E+00 1.4 0.00000172 -3800.0519900221 -1.19E-05
14 OT DIIS 0.15E+00 1.4 0.00000113 -3800.0519942641 -4.24E-06
15 OT DIIS 0.15E+00 1.4 0.00000081 -3800.0519958908 -1.63E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000019 -0.0000000019
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000025
Total charge density g-space grids: -0.0000000025
Overlap energy of the core charge distribution: 0.00001449356231
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.12512155446939
Hartree energy: 4106.75809589055825
Exchange-correlation energy: -928.46114344739249
Total energy: -3800.05199589078165
outer SCF iter = 1 RMS gradient = 0.81E-06 energy = -3800.0519958908
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.051995890781654
MD| ***************************************************************************
MD| Step number 23764
MD| Time [fs] 11882.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 39.739672 22.484393
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005199589E+04 -0.380000060199E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00236647 -3794.8515171628 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137114 -3797.8394593133 -2.99E+00
3 OT DIIS 0.15E+00 1.4 0.00054100 -3799.4791053217 -1.64E+00
4 OT DIIS 0.15E+00 1.4 0.00030295 -3799.8171469793 -3.38E-01
5 OT DIIS 0.15E+00 1.4 0.00017668 -3799.9568827837 -1.40E-01
6 OT DIIS 0.15E+00 1.4 0.00009323 -3800.0150023469 -5.81E-02
7 OT DIIS 0.15E+00 1.4 0.00005182 -3800.0305104411 -1.55E-02
8 OT DIIS 0.15E+00 1.4 0.00002744 -3800.0354763751 -4.97E-03
9 OT DIIS 0.15E+00 1.4 0.00001438 -3800.0369012176 -1.42E-03
10 OT DIIS 0.15E+00 1.4 0.00000924 -3800.0372300919 -3.29E-04
11 OT DIIS 0.15E+00 1.4 0.00000513 -3800.0373937627 -1.64E-04
12 OT DIIS 0.15E+00 1.4 0.00000308 -3800.0374435790 -4.98E-05
13 OT DIIS 0.15E+00 1.4 0.00000208 -3800.0374594157 -1.58E-05
14 OT DIIS 0.15E+00 1.4 0.00000147 -3800.0374663978 -6.98E-06
15 OT DIIS 0.15E+00 1.4 0.00000110 -3800.0374698701 -3.47E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000000074 -0.0000000074
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000080
Total charge density g-space grids: -0.0000000080
Overlap energy of the core charge distribution: 0.00001104410769
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.58894774753844
Hartree energy: 4107.16481207888501
Exchange-correlation energy: -928.31715635863918
Total energy: -3800.03746987008708
outer SCF iter = 1 RMS gradient = 0.11E-05 energy = -3800.0374698701
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000079 -3800.0374722871 -2.42E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000000074 -0.0000000074
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000080
Total charge density g-space grids: -0.0000000080
Overlap energy of the core charge distribution: 0.00001104410769
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.58958197644733
Hartree energy: 4107.16426696136841
Exchange-correlation energy: -928.31724788703275
Total energy: -3800.03747228708835
outer SCF iter = 2 RMS gradient = 0.79E-06 energy = -3800.0374722871
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.037472287088349
MD| ***************************************************************************
MD| Step number 23772
MD| Time [fs] 11886.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 33.222576 22.488039
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003747229E+04 -0.380000061451E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00235905 -3794.8392818335 -3.79E+03
2 OT DIIS 0.15E+00 1.3 0.00137214 -3797.8120449667 -2.97E+00
3 OT DIIS 0.15E+00 1.4 0.00054207 -3799.4629734629 -1.65E+00
4 OT DIIS 0.15E+00 1.4 0.00030396 -3799.8032985951 -3.40E-01
5 OT DIIS 0.15E+00 1.4 0.00017409 -3799.9467620482 -1.43E-01
6 OT DIIS 0.15E+00 1.4 0.00009134 -3800.0034889637 -5.67E-02
7 OT DIIS 0.15E+00 1.4 0.00005118 -3800.0183040026 -1.48E-02
8 OT DIIS 0.15E+00 1.4 0.00002711 -3800.0231414027 -4.84E-03
9 OT DIIS 0.15E+00 1.4 0.00001417 -3800.0245274241 -1.39E-03
10 OT DIIS 0.15E+00 1.4 0.00000860 -3800.0248670849 -3.40E-04
11 OT DIIS 0.15E+00 1.4 0.00000470 -3800.0250062914 -1.39E-04
12 OT DIIS 0.15E+00 1.4 0.00000321 -3800.0250403773 -3.41E-05
13 OT DIIS 0.15E+00 1.4 0.00000169 -3800.0250612092 -2.08E-05
14 OT DIIS 0.15E+00 1.4 0.00000115 -3800.0250658306 -4.62E-06
15 OT DIIS 0.15E+00 1.4 0.00000085 -3800.0250679052 -2.07E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999757 0.0000000243
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000236
Total charge density g-space grids: 0.0000000236
Overlap energy of the core charge distribution: 0.00001105386169
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.89457970561671
Hartree energy: 4106.23773844809784
Exchange-correlation energy: -928.68331273084323
Total energy: -3800.02506790524467
outer SCF iter = 1 RMS gradient = 0.85E-06 energy = -3800.0250679052
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.025067905244669
MD| ***************************************************************************
MD| Step number 23780
MD| Time [fs] 11890.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 26.939978 22.489547
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002506791E+04 -0.380000062279E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00240265 -3794.6481411369 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139023 -3797.7264023868 -3.08E+00
3 OT DIIS 0.15E+00 1.4 0.00054892 -3799.4085801022 -1.68E+00
4 OT DIIS 0.15E+00 1.4 0.00030779 -3799.7550694878 -3.46E-01
5 OT DIIS 0.15E+00 1.4 0.00018228 -3799.8966303872 -1.42E-01
6 OT DIIS 0.15E+00 1.4 0.00009565 -3799.9586734107 -6.20E-02
7 OT DIIS 0.15E+00 1.4 0.00005263 -3799.9751314612 -1.65E-02
8 OT DIIS 0.15E+00 1.4 0.00002763 -3799.9802669881 -5.14E-03
9 OT DIIS 0.15E+00 1.4 0.00001435 -3799.9817058814 -1.44E-03
10 OT DIIS 0.15E+00 1.4 0.00000911 -3799.9820316264 -3.26E-04
11 OT DIIS 0.15E+00 1.4 0.00000491 -3799.9821887260 -1.57E-04
12 OT DIIS 0.15E+00 1.4 0.00000291 -3799.9822319290 -4.32E-05
13 OT DIIS 0.15E+00 1.4 0.00000182 -3799.9822458379 -1.39E-05
14 OT DIIS 0.15E+00 1.4 0.00000124 -3799.9822505710 -4.73E-06
15 OT DIIS 0.15E+00 1.4 0.00000090 -3799.9822526747 -2.10E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000174 -0.0000000174
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000180
Total charge density g-space grids: -0.0000000180
Overlap energy of the core charge distribution: 0.00001213379364
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.41969995928366
Hartree energy: 4107.33040719964811
Exchange-correlation energy: -928.25828758540956
Total energy: -3799.98225267466114
outer SCF iter = 1 RMS gradient = 0.90E-06 energy = -3799.9822526747
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.982252674661140
MD| ***************************************************************************
MD| Step number 23788
MD| Time [fs] 11894.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 47.251407 22.497909
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998225267E+04 -0.380000061659E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243735 -3794.5150156017 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140835 -3797.6799862649 -3.16E+00
3 OT DIIS 0.15E+00 1.4 0.00055740 -3799.4042308631 -1.72E+00
4 OT DIIS 0.15E+00 1.4 0.00031295 -3799.7604771954 -3.56E-01
5 OT DIIS 0.15E+00 1.4 0.00018417 -3799.9072955285 -1.47E-01
6 OT DIIS 0.15E+00 1.4 0.00009628 -3799.9705612373 -6.33E-02
7 OT DIIS 0.15E+00 1.4 0.00005318 -3799.9871485780 -1.66E-02
8 OT DIIS 0.15E+00 1.4 0.00002812 -3799.9923459659 -5.20E-03
9 OT DIIS 0.15E+00 1.4 0.00001490 -3799.9938242726 -1.48E-03
10 OT DIIS 0.15E+00 1.4 0.00000926 -3799.9941932164 -3.69E-04
11 OT DIIS 0.15E+00 1.4 0.00000510 -3799.9943586647 -1.65E-04
12 OT DIIS 0.15E+00 1.4 0.00000350 -3799.9944000642 -4.14E-05
13 OT DIIS 0.15E+00 1.4 0.00000201 -3799.9944248626 -2.48E-05
14 OT DIIS 0.15E+00 1.4 0.00000143 -3799.9944314827 -6.62E-06
15 OT DIIS 0.15E+00 1.4 0.00000108 -3799.9944348033 -3.32E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000001820 -0.0000001820
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001826
Total charge density g-space grids: -0.0000001826
Overlap energy of the core charge distribution: 0.00001531183773
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.28744223397007
Hartree energy: 4105.98466786436256
Exchange-correlation energy: -928.79247583147298
Total energy: -3799.99443480328046
outer SCF iter = 1 RMS gradient = 0.11E-05 energy = -3799.9944348033
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.1 0.00000078 -3799.9944372367 -2.43E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000001821 -0.0000001821
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001826
Total charge density g-space grids: -0.0000001826
Overlap energy of the core charge distribution: 0.00001531183773
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.28792511557049
Hartree energy: 4105.98428063056872
Exchange-correlation energy: -928.79257391271744
Total energy: -3799.99443723671902
outer SCF iter = 2 RMS gradient = 0.78E-06 energy = -3799.9944372367
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.994437236719023
MD| ***************************************************************************
MD| Step number 23796
MD| Time [fs] 11898.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.148503 22.498802
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999443724E+04 -0.380000061451E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00251246 -3794.1661516657 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00145150 -3797.5299780439 -3.36E+00
3 OT DIIS 0.15E+00 1.4 0.00057587 -3799.3596990736 -1.83E+00
4 OT DIIS 0.15E+00 1.4 0.00032189 -3799.7410555345 -3.81E-01
5 OT DIIS 0.15E+00 1.4 0.00019152 -3799.8942012622 -1.53E-01
6 OT DIIS 0.15E+00 1.4 0.00010080 -3799.9619166083 -6.77E-02
7 OT DIIS 0.15E+00 1.4 0.00005543 -3799.9800944280 -1.82E-02
8 OT DIIS 0.15E+00 1.4 0.00002907 -3799.9857472417 -5.65E-03
9 OT DIIS 0.15E+00 1.4 0.00001522 -3799.9873207617 -1.57E-03
10 OT DIIS 0.15E+00 1.4 0.00000954 -3799.9876923290 -3.72E-04
11 OT DIIS 0.15E+00 1.4 0.00000530 -3799.9878623761 -1.70E-04
12 OT DIIS 0.15E+00 1.4 0.00000300 -3799.9879166343 -5.43E-05
13 OT DIIS 0.15E+00 1.4 0.00000199 -3799.9879312668 -1.46E-05
14 OT DIIS 0.15E+00 1.4 0.00000138 -3799.9879374414 -6.17E-06
15 OT DIIS 0.15E+00 1.4 0.00000100 -3799.9879403494 -2.91E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1779.9999999910 0.0000000090
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000083
Total charge density g-space grids: 0.0000000083
Overlap energy of the core charge distribution: 0.00001189365959
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.76723153568355
Hartree energy: 4107.09347932012133
Exchange-correlation energy: -928.37457871687354
Total energy: -3799.98794034938692
outer SCF iter = 1 RMS gradient = 0.10E-05 energy = -3799.9879403494
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000071 -3799.9879422496 -1.90E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1779.9999999910 0.0000000090
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000083
Total charge density g-space grids: 0.0000000083
Overlap energy of the core charge distribution: 0.00001189365959
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.76720918561978
Hartree energy: 4107.09353456054487
Exchange-correlation energy: -928.37461350745616
Total energy: -3799.98794224960875
outer SCF iter = 2 RMS gradient = 0.71E-06 energy = -3799.9879422496
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.987942249608750
MD| ***************************************************************************
MD| Step number 23804
MD| Time [fs] 11902.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 60.563889 22.511588
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998794225E+04 -0.380000061025E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00252759 -3794.1113362960 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00146266 -3797.5177575677 -3.41E+00
3 OT DIIS 0.15E+00 1.4 0.00057860 -3799.3810352008 -1.86E+00
4 OT DIIS 0.15E+00 1.4 0.00032360 -3799.7666581556 -3.86E-01
5 OT DIIS 0.15E+00 1.4 0.00019095 -3799.9236211152 -1.57E-01
6 OT DIIS 0.15E+00 1.4 0.00010052 -3799.9915318245 -6.79E-02
7 OT DIIS 0.15E+00 1.4 0.00005563 -3800.0096146378 -1.81E-02
8 OT DIIS 0.15E+00 1.4 0.00002936 -3800.0152974959 -5.68E-03
9 OT DIIS 0.15E+00 1.4 0.00001548 -3800.0168962755 -1.60E-03
10 OT DIIS 0.15E+00 1.4 0.00000957 -3800.0172869395 -3.91E-04
11 OT DIIS 0.15E+00 1.4 0.00000520 -3800.0174600413 -1.73E-04
12 OT DIIS 0.15E+00 1.4 0.00000326 -3800.0175063415 -4.63E-05
13 OT DIIS 0.15E+00 1.4 0.00000210 -3800.0175237847 -1.74E-05
14 OT DIIS 0.15E+00 1.4 0.00000139 -3800.0175305563 -6.77E-06
15 OT DIIS 0.15E+00 1.4 0.00000100 -3800.0175333517 -2.80E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1779.9999999767 0.0000000233
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000227
Total charge density g-space grids: 0.0000000227
Overlap energy of the core charge distribution: 0.00001071832856
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.00018721466040
Hartree energy: 4106.90271435501199
Exchange-correlation energy: -928.44636125767806
Total energy: -3800.01753335165631
outer SCF iter = 1 RMS gradient = 0.10E-05 energy = -3800.0175333517
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000071 -3800.0175350394 -1.69E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1779.9999999767 0.0000000233
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000227
Total charge density g-space grids: 0.0000000227
Overlap energy of the core charge distribution: 0.00001071832856
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.00122524857534
Hartree energy: 4106.90185887246207
Exchange-correlation energy: -928.44654549675215
Total energy: -3800.01753503936470
outer SCF iter = 2 RMS gradient = 0.71E-06 energy = -3800.0175350394
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.017535039364702
MD| ***************************************************************************
MD| Step number 23812
MD| Time [fs] 11906.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 26.512696 22.512929
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001753504E+04 -0.380000061592E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00239134 -3794.7139883938 -3.79E+03
2 OT DIIS 0.15E+00 1.3 0.00138503 -3797.7635956687 -3.05E+00
3 OT DIIS 0.15E+00 1.4 0.00054800 -3799.4361937707 -1.67E+00
4 OT DIIS 0.15E+00 1.4 0.00030560 -3799.7824591983 -3.46E-01
5 OT DIIS 0.15E+00 1.4 0.00017644 -3799.9247911326 -1.42E-01
6 OT DIIS 0.15E+00 1.4 0.00009270 -3799.9824012728 -5.76E-02
7 OT DIIS 0.15E+00 1.4 0.00005187 -3799.9975853538 -1.52E-02
8 OT DIIS 0.15E+00 1.4 0.00002748 -3800.0025284721 -4.94E-03
9 OT DIIS 0.15E+00 1.4 0.00001448 -3800.0039417909 -1.41E-03
10 OT DIIS 0.15E+00 1.4 0.00000900 -3800.0042854393 -3.44E-04
11 OT DIIS 0.15E+00 1.4 0.00000482 -3800.0044407375 -1.55E-04
12 OT DIIS 0.15E+00 1.4 0.00000317 -3800.0044783750 -3.76E-05
13 OT DIIS 0.15E+00 1.4 0.00000199 -3800.0044956548 -1.73E-05
14 OT DIIS 0.15E+00 1.4 0.00000132 -3800.0045019389 -6.28E-06
15 OT DIIS 0.15E+00 1.4 0.00000098 -3800.0045044473 -2.51E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999602 0.0000000398
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000392
Total charge density g-space grids: 0.0000000392
Overlap energy of the core charge distribution: 0.00001427853232
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.80843371899437
Hartree energy: 4106.32607966410342
Exchange-correlation energy: -928.66494772699866
Total energy: -3800.00450444734724
outer SCF iter = 1 RMS gradient = 0.98E-06 energy = -3800.0045044473
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.004504447347244
MD| ***************************************************************************
MD| Step number 23820
MD| Time [fs] 11910.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 33.733469 22.516678
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000450445E+04 -0.380000061722E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00233174 -3794.9517927527 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00135013 -3797.8526906108 -2.90E+00
3 OT DIIS 0.15E+00 1.4 0.00052915 -3799.4398543166 -1.59E+00
4 OT DIIS 0.15E+00 1.4 0.00029769 -3799.7612237067 -3.21E-01
5 OT DIIS 0.15E+00 1.4 0.00017473 -3799.8948231217 -1.34E-01
6 OT DIIS 0.15E+00 1.4 0.00009080 -3799.9518472038 -5.70E-02
7 OT DIIS 0.15E+00 1.4 0.00005004 -3799.9664821341 -1.46E-02
8 OT DIIS 0.15E+00 1.4 0.00002647 -3799.9710606298 -4.58E-03
9 OT DIIS 0.15E+00 1.4 0.00001373 -3799.9723791114 -1.32E-03
10 OT DIIS 0.15E+00 1.4 0.00000882 -3799.9726757097 -2.97E-04
11 OT DIIS 0.15E+00 1.4 0.00000489 -3799.9728228582 -1.47E-04
12 OT DIIS 0.15E+00 1.4 0.00000276 -3799.9728694793 -4.66E-05
13 OT DIIS 0.15E+00 1.4 0.00000182 -3799.9728824091 -1.29E-05
14 OT DIIS 0.15E+00 1.4 0.00000130 -3799.9728874739 -5.06E-06
15 OT DIIS 0.15E+00 1.4 0.00000094 -3799.9728901785 -2.70E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999906 0.0000000094
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000088
Total charge density g-space grids: 0.0000000088
Overlap energy of the core charge distribution: 0.00001407033106
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.04212625734726
Hartree energy: 4106.89528142956078
Exchange-correlation energy: -928.43622755373929
Total energy: -3799.97289017847879
outer SCF iter = 1 RMS gradient = 0.94E-06 energy = -3799.9728901785
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.972890178478792
MD| ***************************************************************************
MD| Step number 23828
MD| Time [fs] 11914.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 45.708904 22.524406
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997289018E+04 -0.380000060798E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00241901 -3794.5625931703 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140885 -3797.6909008819 -3.13E+00
3 OT DIIS 0.15E+00 1.4 0.00055367 -3799.4330597860 -1.74E+00
4 OT DIIS 0.15E+00 1.4 0.00031175 -3799.7872924942 -3.54E-01
5 OT DIIS 0.15E+00 1.4 0.00017960 -3799.9376099065 -1.50E-01
6 OT DIIS 0.15E+00 1.4 0.00009466 -3799.9977627302 -6.02E-02
7 OT DIIS 0.15E+00 1.4 0.00005247 -3800.0137708432 -1.60E-02
8 OT DIIS 0.15E+00 1.4 0.00002748 -3800.0188435518 -5.07E-03
9 OT DIIS 0.15E+00 1.4 0.00001432 -3800.0202594641 -1.42E-03
10 OT DIIS 0.15E+00 1.4 0.00000899 -3800.0205901363 -3.31E-04
11 OT DIIS 0.15E+00 1.4 0.00000479 -3800.0207452653 -1.55E-04
12 OT DIIS 0.15E+00 1.4 0.00000324 -3800.0207805012 -3.52E-05
13 OT DIIS 0.15E+00 1.4 0.00000179 -3800.0208007254 -2.02E-05
14 OT DIIS 0.15E+00 1.4 0.00000122 -3800.0208057118 -4.99E-06
15 OT DIIS 0.15E+00 1.4 0.00000091 -3800.0208078160 -2.10E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000886 -0.0000000886
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000892
Total charge density g-space grids: -0.0000000892
Overlap energy of the core charge distribution: 0.00001158998348
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.65442497250933
Hartree energy: 4106.41882880209869
Exchange-correlation energy: -928.61998879858766
Total energy: -3800.02080781597397
outer SCF iter = 1 RMS gradient = 0.91E-06 energy = -3800.0208078160
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.020807815973967
MD| ***************************************************************************
MD| Step number 23836
MD| Time [fs] 11918.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 46.638763 22.532420
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002080782E+04 -0.380000061469E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00249539 -3794.2651748980 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00144248 -3797.5833048365 -3.32E+00
3 OT DIIS 0.15E+00 1.4 0.00057263 -3799.3925562875 -1.81E+00
4 OT DIIS 0.15E+00 1.4 0.00031924 -3799.7697854031 -3.77E-01
5 OT DIIS 0.15E+00 1.4 0.00018826 -3799.9218818200 -1.52E-01
6 OT DIIS 0.15E+00 1.4 0.00009864 -3799.9876922299 -6.58E-02
7 OT DIIS 0.15E+00 1.4 0.00005378 -3800.0051750926 -1.75E-02
8 OT DIIS 0.15E+00 1.4 0.00002799 -3800.0104958775 -5.32E-03
9 OT DIIS 0.15E+00 1.4 0.00001458 -3800.0119546263 -1.46E-03
10 OT DIIS 0.15E+00 1.4 0.00000922 -3800.0122908353 -3.36E-04
11 OT DIIS 0.15E+00 1.4 0.00000495 -3800.0124520485 -1.61E-04
12 OT DIIS 0.15E+00 1.4 0.00000311 -3800.0124935099 -4.15E-05
13 OT DIIS 0.15E+00 1.4 0.00000186 -3800.0125103966 -1.69E-05
14 OT DIIS 0.15E+00 1.4 0.00000127 -3800.0125153686 -4.97E-06
15 OT DIIS 0.15E+00 1.4 0.00000094 -3800.0125175255 -2.16E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001033 -0.0000001033
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001039
Total charge density g-space grids: -0.0000001039
Overlap energy of the core charge distribution: 0.00001207061320
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.98524884082508
Hartree energy: 4106.91725931886231
Exchange-correlation energy: -928.44095337387262
Total energy: -3800.01251752554981
outer SCF iter = 1 RMS gradient = 0.94E-06 energy = -3800.0125175255
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.012517525549811
MD| ***************************************************************************
MD| Step number 23844
MD| Time [fs] 11922.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 61.711756 22.545406
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001251753E+04 -0.380000061864E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00247190 -3794.3924444223 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142508 -3797.6451319484 -3.25E+00
3 OT DIIS 0.15E+00 1.4 0.00056743 -3799.4058811710 -1.76E+00
4 OT DIIS 0.15E+00 1.4 0.00031462 -3799.7772422889 -3.71E-01
5 OT DIIS 0.15E+00 1.4 0.00018602 -3799.9238265061 -1.47E-01
6 OT DIIS 0.15E+00 1.4 0.00009764 -3799.9875512863 -6.37E-02
7 OT DIIS 0.15E+00 1.4 0.00005318 -3800.0045903940 -1.70E-02
8 OT DIIS 0.15E+00 1.4 0.00002758 -3800.0097730203 -5.18E-03
9 OT DIIS 0.15E+00 1.4 0.00001435 -3800.0111805947 -1.41E-03
10 OT DIIS 0.15E+00 1.4 0.00000913 -3800.0115029128 -3.22E-04
11 OT DIIS 0.15E+00 1.4 0.00000501 -3800.0116600302 -1.57E-04
12 OT DIIS 0.15E+00 1.4 0.00000301 -3800.0117057471 -4.57E-05
13 OT DIIS 0.15E+00 1.4 0.00000190 -3800.0117211339 -1.54E-05
14 OT DIIS 0.15E+00 1.4 0.00000131 -3800.0117265715 -5.44E-06
15 OT DIIS 0.15E+00 1.4 0.00000097 -3800.0117290034 -2.43E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000145 -0.0000000145
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000151
Total charge density g-space grids: -0.0000000151
Overlap energy of the core charge distribution: 0.00001565132657
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.91525707670598
Hartree energy: 4106.24041539380414
Exchange-correlation energy: -928.69333274321525
Total energy: -3800.01172900335678
outer SCF iter = 1 RMS gradient = 0.97E-06 energy = -3800.0117290034
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.011729003356777
MD| ***************************************************************************
MD| Step number 23852
MD| Time [fs] 11926.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 61.481731 22.558278
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001172900E+04 -0.380000062231E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00244529 -3794.4890268843 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141288 -3797.6750540448 -3.19E+00
3 OT DIIS 0.15E+00 1.4 0.00056092 -3799.4099038647 -1.73E+00
4 OT DIIS 0.15E+00 1.4 0.00031146 -3799.7731537908 -3.63E-01
5 OT DIIS 0.15E+00 1.4 0.00018336 -3799.9178605273 -1.45E-01
6 OT DIIS 0.15E+00 1.4 0.00009680 -3799.9797773184 -6.19E-02
7 OT DIIS 0.15E+00 1.4 0.00005303 -3799.9966104323 -1.68E-02
8 OT DIIS 0.15E+00 1.4 0.00002773 -3800.0018145174 -5.20E-03
9 OT DIIS 0.15E+00 1.4 0.00001462 -3800.0032634253 -1.45E-03
10 OT DIIS 0.15E+00 1.4 0.00000949 -3800.0036017695 -3.38E-04
11 OT DIIS 0.15E+00 1.4 0.00000535 -3800.0037768062 -1.75E-04
12 OT DIIS 0.15E+00 1.4 0.00000344 -3800.0038297353 -5.29E-05
13 OT DIIS 0.15E+00 1.4 0.00000231 -3800.0038515003 -2.18E-05
14 OT DIIS 0.15E+00 1.4 0.00000167 -3800.0038608305 -9.33E-06
15 OT DIIS 0.15E+00 1.4 0.00000130 -3800.0038652885 -4.46E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000000423 -0.0000000423
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000430
Total charge density g-space grids: -0.0000000430
Overlap energy of the core charge distribution: 0.00001334339974
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.93507369016606
Hartree energy: 4106.94614788017225
Exchange-correlation energy: -928.41101582027773
Total energy: -3800.00386528851686
outer SCF iter = 1 RMS gradient = 0.13E-05 energy = -3800.0038652885
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.1 0.00000089 -3800.0038692876 -4.00E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000000423 -0.0000000423
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000430
Total charge density g-space grids: -0.0000000430
Overlap energy of the core charge distribution: 0.00001334339974
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.93512087184945
Hartree energy: 4106.94608805024473
Exchange-correlation energy: -928.41100717111397
Total energy: -3800.00386928759781
outer SCF iter = 2 RMS gradient = 0.89E-06 energy = -3800.0038692876
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.003869287597809
MD| ***************************************************************************
MD| Step number 23860
MD| Time [fs] 11930.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 26.342595 22.559525
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000386929E+04 -0.380000062338E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00244748 -3794.4109805974 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142089 -3797.6105734538 -3.20E+00
3 OT DIIS 0.15E+00 1.4 0.00055803 -3799.3735250109 -1.76E+00
4 OT DIIS 0.15E+00 2.8 0.00031519 -3799.7304554647 -3.57E-01
5 OT DIIS 0.15E+00 1.4 0.00018901 -3799.8768032102 -1.46E-01
6 OT DIIS 0.15E+00 1.4 0.00009924 -3799.9432925744 -6.65E-02
7 OT DIIS 0.15E+00 1.4 0.00005468 -3799.9609416441 -1.76E-02
8 OT DIIS 0.15E+00 1.4 0.00002897 -3799.9664421618 -5.50E-03
9 OT DIIS 0.15E+00 1.4 0.00001541 -3799.9680071090 -1.56E-03
10 OT DIIS 0.15E+00 1.4 0.00000965 -3799.9683966560 -3.90E-04
11 OT DIIS 0.15E+00 1.4 0.00000542 -3799.9685727296 -1.76E-04
12 OT DIIS 0.15E+00 1.4 0.00000316 -3799.9686297360 -5.70E-05
13 OT DIIS 0.15E+00 1.4 0.00000214 -3799.9686465803 -1.68E-05
14 OT DIIS 0.15E+00 1.4 0.00000152 -3799.9686540717 -7.49E-06
15 OT DIIS 0.15E+00 1.4 0.00000110 -3799.9686580343 -3.96E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000000185 -0.0000000185
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000191
Total charge density g-space grids: -0.0000000191
Overlap energy of the core charge distribution: 0.00001136950762
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.43777067626115
Hartree energy: 4105.88982536476942
Exchange-correlation energy: -928.82218106282642
Total energy: -3799.96865803426681
outer SCF iter = 1 RMS gradient = 0.11E-05 energy = -3799.9686580343
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.1 0.00000079 -3799.9686604337 -2.40E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000000185 -0.0000000185
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000191
Total charge density g-space grids: -0.0000000191
Overlap energy of the core charge distribution: 0.00001136950762
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.43889764506548
Hartree energy: 4105.88890518617518
Exchange-correlation energy: -928.82239025251204
Total energy: -3799.96866043374166
outer SCF iter = 2 RMS gradient = 0.79E-06 energy = -3799.9686604337
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.968660433741661
MD| ***************************************************************************
MD| Step number 23868
MD| Time [fs] 11934.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 29.677410 22.561866
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379996866043E+04 -0.380000061287E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243553 -3794.4728003234 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141857 -3797.6450474218 -3.17E+00
3 OT DIIS 0.15E+00 1.4 0.00055507 -3799.4096965784 -1.76E+00
4 OT DIIS 0.15E+00 1.4 0.00031406 -3799.7644796748 -3.55E-01
5 OT DIIS 0.15E+00 1.4 0.00018161 -3799.9165417605 -1.52E-01
6 OT DIIS 0.15E+00 1.4 0.00009576 -3799.9778784708 -6.13E-02
7 OT DIIS 0.15E+00 1.4 0.00005309 -3799.9942088441 -1.63E-02
8 OT DIIS 0.15E+00 1.4 0.00002798 -3799.9993818737 -5.17E-03
9 OT DIIS 0.15E+00 1.4 0.00001454 -3800.0008515312 -1.47E-03
10 OT DIIS 0.15E+00 1.4 0.00000920 -3800.0011865358 -3.35E-04
11 OT DIIS 0.15E+00 1.4 0.00000496 -3800.0013467722 -1.60E-04
12 OT DIIS 0.15E+00 1.4 0.00000290 -3800.0013911417 -4.44E-05
13 OT DIIS 0.15E+00 1.4 0.00000187 -3800.0014043186 -1.32E-05
14 OT DIIS 0.15E+00 1.4 0.00000121 -3800.0014095999 -5.28E-06
15 OT DIIS 0.15E+00 1.4 0.00000087 -3800.0014115096 -1.91E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999344 0.0000000656
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000649
Total charge density g-space grids: 0.0000000649
Overlap energy of the core charge distribution: 0.00001191170514
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.84681145975082
Hartree energy: 4106.27928218045236
Exchange-correlation energy: -928.65343267952721
Total energy: -3800.00141150959735
outer SCF iter = 1 RMS gradient = 0.87E-06 energy = -3800.0014115096
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.001411509597347
MD| ***************************************************************************
MD| Step number 23876
MD| Time [fs] 11938.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.367417 22.562130
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000141151E+04 -0.380000061313E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00242425 -3794.5485000147 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140560 -3797.6840927236 -3.14E+00
3 OT DIIS 0.15E+00 1.4 0.00055493 -3799.4084792035 -1.72E+00
4 OT DIIS 0.15E+00 1.4 0.00031087 -3799.7625905701 -3.54E-01
5 OT DIIS 0.15E+00 1.4 0.00018115 -3799.9090648660 -1.46E-01
6 OT DIIS 0.15E+00 1.4 0.00009526 -3799.9700636034 -6.10E-02
7 OT DIIS 0.15E+00 1.4 0.00005269 -3799.9862728528 -1.62E-02
8 OT DIIS 0.15E+00 1.4 0.00002781 -3799.9913680016 -5.10E-03
9 OT DIIS 0.15E+00 1.4 0.00001475 -3799.9928074930 -1.44E-03
10 OT DIIS 0.15E+00 1.4 0.00000912 -3799.9931673445 -3.60E-04
11 OT DIIS 0.15E+00 1.4 0.00000486 -3799.9933276573 -1.60E-04
12 OT DIIS 0.15E+00 1.4 0.00000327 -3799.9933642574 -3.66E-05
13 OT DIIS 0.15E+00 1.4 0.00000185 -3799.9933843161 -2.01E-05
14 OT DIIS 0.15E+00 1.4 0.00000124 -3799.9933896230 -5.31E-06
15 OT DIIS 0.15E+00 1.4 0.00000092 -3799.9933917924 -2.17E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999686 0.0000000314
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000308
Total charge density g-space grids: 0.0000000308
Overlap energy of the core charge distribution: 0.00001515351106
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.54427764660886
Hartree energy: 4106.50008075598453
Exchange-correlation energy: -928.56368096649362
Total energy: -3799.99339179236722
outer SCF iter = 1 RMS gradient = 0.92E-06 energy = -3799.9933917924
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.993391792367220
MD| ***************************************************************************
MD| Step number 23884
MD| Time [fs] 11942.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 26.431493 22.563396
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999339179E+04 -0.380000061077E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243166 -3794.5631038181 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139958 -3797.7080953677 -3.14E+00
3 OT DIIS 0.15E+00 1.4 0.00056000 -3799.4032756283 -1.70E+00
4 OT DIIS 0.15E+00 1.4 0.00030946 -3799.7651493672 -3.62E-01
5 OT DIIS 0.15E+00 1.4 0.00018164 -3799.9073280235 -1.42E-01
6 OT DIIS 0.15E+00 1.4 0.00009587 -3799.9675281935 -6.02E-02
7 OT DIIS 0.15E+00 1.4 0.00005262 -3799.9838544287 -1.63E-02
8 OT DIIS 0.15E+00 1.4 0.00002733 -3799.9889368853 -5.08E-03
9 OT DIIS 0.15E+00 1.4 0.00001430 -3799.9903198522 -1.38E-03
10 OT DIIS 0.15E+00 1.4 0.00000908 -3799.9906431019 -3.23E-04
11 OT DIIS 0.15E+00 1.4 0.00000502 -3799.9907988975 -1.56E-04
12 OT DIIS 0.15E+00 1.4 0.00000301 -3799.9908456086 -4.67E-05
13 OT DIIS 0.15E+00 1.4 0.00000197 -3799.9908609067 -1.53E-05
14 OT DIIS 0.15E+00 1.4 0.00000135 -3799.9908670738 -6.17E-06
15 OT DIIS 0.15E+00 1.4 0.00000100 -3799.9908697700 -2.70E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1779.9999998447 0.0000001553
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001546
Total charge density g-space grids: 0.0000001546
Overlap energy of the core charge distribution: 0.00001347988827
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.69968453394904
Hartree energy: 4105.67327045389356
Exchange-correlation energy: -928.88975385574849
Total energy: -3799.99086976999570
outer SCF iter = 1 RMS gradient = 0.10E-05 energy = -3799.9908697700
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000071 -3799.9908716431 -1.87E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1779.9999998447 0.0000001553
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001546
Total charge density g-space grids: 0.0000001546
Overlap energy of the core charge distribution: 0.00001347988827
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.70025833881755
Hartree energy: 4105.67281711496162
Exchange-correlation energy: -928.88987619483692
Total energy: -3799.99087164314733
outer SCF iter = 2 RMS gradient = 0.71E-06 energy = -3799.9908716431
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.990871643147329
MD| ***************************************************************************
MD| Step number 23892
MD| Time [fs] 11946.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.656684 22.564405
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999087164E+04 -0.380000060759E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00244609 -3794.5006927582 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140800 -3797.6845038211 -3.18E+00
3 OT DIIS 0.15E+00 1.4 0.00055876 -3799.3989532198 -1.71E+00
4 OT DIIS 0.15E+00 1.4 0.00031004 -3799.7574059401 -3.58E-01
5 OT DIIS 0.15E+00 1.4 0.00018585 -3799.8976021697 -1.40E-01
6 OT DIIS 0.15E+00 1.4 0.00009735 -3799.9614143778 -6.38E-02
7 OT DIIS 0.15E+00 1.4 0.00005273 -3799.9785069168 -1.71E-02
8 OT DIIS 0.15E+00 1.4 0.00002734 -3799.9836432318 -5.14E-03
9 OT DIIS 0.15E+00 1.4 0.00001424 -3799.9850324365 -1.39E-03
10 OT DIIS 0.15E+00 1.4 0.00000909 -3799.9853515591 -3.19E-04
11 OT DIIS 0.15E+00 1.4 0.00000507 -3799.9855067779 -1.55E-04
12 OT DIIS 0.15E+00 1.4 0.00000297 -3799.9855562746 -4.95E-05
13 OT DIIS 0.15E+00 1.4 0.00000192 -3799.9855719397 -1.57E-05
14 OT DIIS 0.15E+00 4.2 0.00000138 -3799.9855776819 -5.74E-06
15 OT DIIS 0.15E+00 3.7 0.00000102 -3799.9855807987 -3.12E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1779.9999999246 0.0000000754
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000748
Total charge density g-space grids: 0.0000000748
Overlap energy of the core charge distribution: 0.00001115772231
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.43371874665672
Hartree energy: 4106.58451175279515
Exchange-correlation energy: -928.52973807392232
Total energy: -3799.98558079872510
outer SCF iter = 1 RMS gradient = 0.10E-05 energy = -3799.9855807987
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 5.5 0.00000072 -3799.9855829510 -2.15E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1779.9999999246 0.0000000754
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000748
Total charge density g-space grids: 0.0000000748
Overlap energy of the core charge distribution: 0.00001115772231
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.43380243527326
Hartree energy: 4106.58443111533234
Exchange-correlation energy: -928.52974327732716
Total energy: -3799.98558295097746
outer SCF iter = 2 RMS gradient = 0.72E-06 energy = -3799.9855829510
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.985582950977459
MD| ***************************************************************************
MD| Step number 23900
MD| Time [fs] 11950.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 63.068063 22.577586
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998558295E+04 -0.380000060270E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00244765 -3794.4249095364 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141829 -3797.6208243209 -3.20E+00
3 OT DIIS 0.15E+00 1.4 0.00056043 -3799.3749752929 -1.75E+00
4 OT DIIS 0.15E+00 1.4 0.00031316 -3799.7365078670 -3.62E-01
5 OT DIIS 0.15E+00 1.4 0.00018392 -3799.8837786252 -1.47E-01
6 OT DIIS 0.15E+00 1.4 0.00009731 -3799.9463393450 -6.26E-02
7 OT DIIS 0.15E+00 1.4 0.00005383 -3799.9633205335 -1.70E-02
8 OT DIIS 0.15E+00 1.4 0.00002818 -3799.9686764891 -5.36E-03
9 OT DIIS 0.15E+00 1.4 0.00001481 -3799.9701571504 -1.48E-03
10 OT DIIS 0.15E+00 1.4 0.00000928 -3799.9705112065 -3.54E-04
11 OT DIIS 0.15E+00 1.4 0.00000499 -3799.9706757680 -1.65E-04
12 OT DIIS 0.15E+00 1.4 0.00000326 -3799.9707165825 -4.08E-05
13 OT DIIS 0.15E+00 1.4 0.00000199 -3799.9707352807 -1.87E-05
14 OT DIIS 0.15E+00 1.4 0.00000133 -3799.9707414978 -6.22E-06
15 OT DIIS 0.15E+00 1.4 0.00000099 -3799.9707439607 -2.46E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999078 0.0000000922
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000915
Total charge density g-space grids: 0.0000000915
Overlap energy of the core charge distribution: 0.00001305940947
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.09567343325034
Hartree energy: 4106.11601484088442
Exchange-correlation energy: -928.70836091229341
Total energy: -3799.97074396072776
outer SCF iter = 1 RMS gradient = 0.99E-06 energy = -3799.9707439607
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.970743960727759
MD| ***************************************************************************
MD| Step number 23908
MD| Time [fs] 11954.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.709801 22.578602
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997074396E+04 -0.380000059301E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243153 -3794.5338079351 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140583 -3797.6845828825 -3.15E+00
3 OT DIIS 0.15E+00 1.4 0.00055690 -3799.4032420927 -1.72E+00
4 OT DIIS 0.15E+00 1.4 0.00031234 -3799.7591925269 -3.56E-01
5 OT DIIS 0.15E+00 1.4 0.00018343 -3799.9057355363 -1.47E-01
6 OT DIIS 0.15E+00 1.4 0.00009559 -3799.9684284818 -6.27E-02
7 OT DIIS 0.15E+00 1.4 0.00005211 -3799.9847871518 -1.64E-02
8 OT DIIS 0.15E+00 1.4 0.00002709 -3799.9897708306 -4.98E-03
9 OT DIIS 0.15E+00 1.4 0.00001404 -3799.9911387336 -1.37E-03
10 OT DIIS 0.15E+00 1.4 0.00000891 -3799.9914489084 -3.10E-04
11 OT DIIS 0.15E+00 1.4 0.00000479 -3799.9915996342 -1.51E-04
12 OT DIIS 0.15E+00 1.4 0.00000308 -3799.9916375197 -3.79E-05
13 OT DIIS 0.15E+00 1.4 0.00000178 -3799.9916549673 -1.74E-05
14 OT DIIS 0.15E+00 1.4 0.00000124 -3799.9916595891 -4.62E-06
15 OT DIIS 0.15E+00 1.4 0.00000093 -3799.9916617229 -2.13E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999312 0.0000000688
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000682
Total charge density g-space grids: 0.0000000682
Overlap energy of the core charge distribution: 0.00001455590327
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.40779270116627
Hartree energy: 4105.87842855213057
Exchange-correlation energy: -928.80381315009708
Total energy: -3799.99166172287642
outer SCF iter = 1 RMS gradient = 0.93E-06 energy = -3799.9916617229
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.991661722876415
MD| ***************************************************************************
MD| Step number 23916
MD| Time [fs] 11958.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 47.758396 22.586754
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999166172E+04 -0.380000059012E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00239851 -3794.6630288500 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138933 -3797.7326169911 -3.07E+00
3 OT DIIS 0.15E+00 1.4 0.00054797 -3799.4131992273 -1.68E+00
4 OT DIIS 0.15E+00 1.4 0.00030672 -3799.7576379253 -3.44E-01
5 OT DIIS 0.15E+00 1.4 0.00018512 -3799.8944054625 -1.37E-01
6 OT DIIS 0.15E+00 1.4 0.00009740 -3799.9576958882 -6.33E-02
7 OT DIIS 0.15E+00 1.4 0.00005310 -3799.9747438317 -1.70E-02
8 OT DIIS 0.15E+00 1.4 0.00002792 -3799.9798998328 -5.16E-03
9 OT DIIS 0.15E+00 1.4 0.00001480 -3799.9813385834 -1.44E-03
10 OT DIIS 0.15E+00 1.4 0.00000918 -3799.9816954061 -3.57E-04
11 OT DIIS 0.15E+00 1.4 0.00000505 -3799.9818533194 -1.58E-04
12 OT DIIS 0.15E+00 1.4 0.00000286 -3799.9819013628 -4.80E-05
13 OT DIIS 0.15E+00 1.4 0.00000185 -3799.9819146402 -1.33E-05
14 OT DIIS 0.15E+00 1.4 0.00000122 -3799.9819200106 -5.37E-06
15 OT DIIS 0.15E+00 1.4 0.00000089 -3799.9819220985 -2.09E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998740 0.0000001260
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001254
Total charge density g-space grids: 0.0000001254
Overlap energy of the core charge distribution: 0.00001196855251
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.20842159648419
Hartree energy: 4106.74727214838276
Exchange-correlation energy: -928.46354342993743
Total energy: -3799.98192209849685
outer SCF iter = 1 RMS gradient = 0.89E-06 energy = -3799.9819220985
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.981922098496852
MD| ***************************************************************************
MD| Step number 23924
MD| Time [fs] 11962.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.296788 22.587306
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998192210E+04 -0.380000058409E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00239749 -3794.6758527598 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138819 -3797.7411743916 -3.07E+00
3 OT DIIS 0.15E+00 1.4 0.00055100 -3799.4204618138 -1.68E+00
4 OT DIIS 0.15E+00 1.4 0.00030752 -3799.7703576509 -3.50E-01
5 OT DIIS 0.15E+00 1.4 0.00018286 -3799.9100696272 -1.40E-01
6 OT DIIS 0.15E+00 1.4 0.00009690 -3799.9717847326 -6.17E-02
7 OT DIIS 0.15E+00 1.4 0.00005314 -3799.9887310316 -1.69E-02
8 OT DIIS 0.15E+00 1.4 0.00002762 -3799.9939918159 -5.26E-03
9 OT DIIS 0.15E+00 1.4 0.00001451 -3799.9954236124 -1.43E-03
10 OT DIIS 0.15E+00 1.4 0.00000933 -3799.9957567639 -3.33E-04
11 OT DIIS 0.15E+00 1.4 0.00000517 -3799.9959245251 -1.68E-04
12 OT DIIS 0.15E+00 1.4 0.00000331 -3799.9959721301 -4.76E-05
13 OT DIIS 0.15E+00 1.4 0.00000212 -3799.9959921599 -2.00E-05
14 OT DIIS 0.15E+00 1.4 0.00000152 -3799.9959993832 -7.22E-06
15 OT DIIS 0.15E+00 1.4 0.00000116 -3799.9960029629 -3.58E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1779.9999998107 0.0000001893
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001887
Total charge density g-space grids: 0.0000001887
Overlap energy of the core charge distribution: 0.00001152691167
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.65750023065220
Hartree energy: 4106.41729935017884
Exchange-correlation energy: -928.59672968865311
Total energy: -3799.99600296288736
outer SCF iter = 1 RMS gradient = 0.12E-05 energy = -3799.9960029629
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.1 0.00000082 -3799.9960057864 -2.82E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1779.9999998107 0.0000001893
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001887
Total charge density g-space grids: 0.0000001887
Overlap energy of the core charge distribution: 0.00001152691167
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.65827930485466
Hartree energy: 4106.41668997483703
Exchange-correlation energy: -928.59690221097719
Total energy: -3799.99600578635136
outer SCF iter = 2 RMS gradient = 0.82E-06 energy = -3799.9960057864
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.996005786351361
MD| ***************************************************************************
MD| Step number 23932
MD| Time [fs] 11966.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 28.975511 22.589363
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999600579E+04 -0.380000058262E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00241275 -3794.6554097160 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139404 -3797.7572821991 -3.10E+00
3 OT DIIS 0.15E+00 1.4 0.00055303 -3799.4460729791 -1.69E+00
4 OT DIIS 0.15E+00 1.4 0.00030900 -3799.7979594884 -3.52E-01
5 OT DIIS 0.15E+00 1.4 0.00018275 -3799.9398809656 -1.42E-01
6 OT DIIS 0.15E+00 1.4 0.00009476 -3800.0020127134 -6.21E-02
7 OT DIIS 0.15E+00 1.4 0.00005191 -3800.0179529975 -1.59E-02
8 OT DIIS 0.15E+00 1.4 0.00002749 -3800.0228216168 -4.87E-03
9 OT DIIS 0.15E+00 1.4 0.00001456 -3800.0242056008 -1.38E-03
10 OT DIIS 0.15E+00 1.4 0.00000882 -3800.0245565543 -3.51E-04
11 OT DIIS 0.15E+00 1.4 0.00000482 -3800.0247014536 -1.45E-04
12 OT DIIS 0.15E+00 1.4 0.00000296 -3800.0247417221 -4.03E-05
13 OT DIIS 0.15E+00 1.4 0.00000191 -3800.0247557813 -1.41E-05
14 OT DIIS 0.15E+00 1.4 0.00000126 -3800.0247612896 -5.51E-06
15 OT DIIS 0.15E+00 1.4 0.00000089 -3800.0247636226 -2.33E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998852 0.0000001148
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001142
Total charge density g-space grids: 0.0000001142
Overlap energy of the core charge distribution: 0.00001391388620
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.57998540891185
Hartree energy: 4105.72055039069710
Exchange-correlation energy: -928.85122895406982
Total energy: -3800.02476362255265
outer SCF iter = 1 RMS gradient = 0.89E-06 energy = -3800.0247636226
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.024763622552655
MD| ***************************************************************************
MD| Step number 23940
MD| Time [fs] 11970.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.323630 22.589920
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002476362E+04 -0.380000059039E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00245168 -3794.4984333930 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141796 -3797.7030332958 -3.20E+00
3 OT DIIS 0.15E+00 1.4 0.00056112 -3799.4512634919 -1.75E+00
4 OT DIIS 0.15E+00 1.4 0.00031266 -3799.8133514706 -3.62E-01
5 OT DIIS 0.15E+00 1.4 0.00018615 -3799.9574183164 -1.44E-01
6 OT DIIS 0.15E+00 1.4 0.00009911 -3800.0208231317 -6.34E-02
7 OT DIIS 0.15E+00 1.4 0.00005458 -3800.0384729871 -1.76E-02
8 OT DIIS 0.15E+00 1.4 0.00002819 -3800.0440069850 -5.53E-03
9 OT DIIS 0.15E+00 1.4 0.00001465 -3800.0454858050 -1.48E-03
10 OT DIIS 0.15E+00 1.4 0.00000925 -3800.0458243343 -3.39E-04
11 OT DIIS 0.15E+00 1.4 0.00000505 -3800.0459846659 -1.60E-04
12 OT DIIS 0.15E+00 1.4 0.00000293 -3800.0460319002 -4.72E-05
13 OT DIIS 0.15E+00 1.4 0.00000190 -3800.0460459548 -1.41E-05
14 OT DIIS 0.15E+00 1.4 0.00000127 -3800.0460515620 -5.61E-06
15 OT DIIS 0.15E+00 1.4 0.00000094 -3800.0460537464 -2.18E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000167 -0.0000000167
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000173
Total charge density g-space grids: -0.0000000173
Overlap energy of the core charge distribution: 0.00001321427466
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.60654248807532
Hartree energy: 4107.11650703101986
Exchange-correlation energy: -928.29503209782570
Total energy: -3800.04605374643461
outer SCF iter = 1 RMS gradient = 0.94E-06 energy = -3800.0460537464
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.046053746434609
MD| ***************************************************************************
MD| Step number 23948
MD| Time [fs] 11974.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 28.570507 22.591837
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004605375E+04 -0.380000060495E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00245759 -3794.4809836057 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142091 -3797.6984388466 -3.22E+00
3 OT DIIS 0.15E+00 1.4 0.00056772 -3799.4557421042 -1.76E+00
4 OT DIIS 0.15E+00 1.4 0.00031679 -3799.8271371952 -3.71E-01
5 OT DIIS 0.15E+00 1.4 0.00018589 -3799.9774176730 -1.50E-01
6 OT DIIS 0.15E+00 1.4 0.00009691 -3800.0418083287 -6.44E-02
7 OT DIIS 0.15E+00 1.4 0.00005287 -3800.0586665046 -1.69E-02
8 OT DIIS 0.15E+00 1.4 0.00002736 -3800.0638273808 -5.16E-03
9 OT DIIS 0.15E+00 1.4 0.00001421 -3800.0652183045 -1.39E-03
10 OT DIIS 0.15E+00 1.4 0.00000879 -3800.0655450296 -3.27E-04
11 OT DIIS 0.15E+00 1.4 0.00000476 -3800.0656886641 -1.44E-04
12 OT DIIS 0.15E+00 1.4 0.00000310 -3800.0657251757 -3.65E-05
13 OT DIIS 0.15E+00 1.4 0.00000158 -3800.0657438900 -1.87E-05
14 OT DIIS 0.15E+00 1.4 0.00000106 -3800.0657474846 -3.59E-06
15 OT DIIS 0.15E+00 1.4 0.00000076 -3800.0657490097 -1.53E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001050 -0.0000001050
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001056
Total charge density g-space grids: -0.0000001056
Overlap energy of the core charge distribution: 0.00001103676665
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.41269839725828
Hartree energy: 4105.81537799604848
Exchange-correlation energy: -928.81975205778826
Total energy: -3800.06574900969235
outer SCF iter = 1 RMS gradient = 0.76E-06 energy = -3800.0657490097
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.065749009692354
MD| ***************************************************************************
MD| Step number 23956
MD| Time [fs] 11978.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.399377 22.592095
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380006574901E+04 -0.380000062577E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00240586 -3794.6875275471 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138859 -3797.7714153060 -3.08E+00
3 OT DIIS 0.15E+00 1.4 0.00054949 -3799.4434701090 -1.67E+00
4 OT DIIS 0.15E+00 1.4 0.00030597 -3799.7910824328 -3.48E-01
5 OT DIIS 0.15E+00 1.4 0.00018056 -3799.9305214042 -1.39E-01
6 OT DIIS 0.15E+00 1.4 0.00009578 -3799.9901494953 -5.96E-02
7 OT DIIS 0.15E+00 1.4 0.00005288 -3800.0064284634 -1.63E-02
8 OT DIIS 0.15E+00 1.4 0.00002773 -3800.0115573269 -5.13E-03
9 OT DIIS 0.15E+00 1.4 0.00001435 -3800.0129927855 -1.44E-03
10 OT DIIS 0.15E+00 1.4 0.00000907 -3800.0133184688 -3.26E-04
11 OT DIIS 0.15E+00 1.4 0.00000505 -3800.0134702029 -1.52E-04
12 OT DIIS 0.15E+00 1.4 0.00000260 -3800.0135218575 -5.17E-05
13 OT DIIS 0.15E+00 1.4 0.00000156 -3800.0135340841 -1.22E-05
14 OT DIIS 0.15E+00 1.4 0.00000110 -3800.0135376062 -3.52E-06
15 OT DIIS 0.15E+00 1.4 0.00000076 -3800.0135395549 -1.95E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000963 -0.0000000963
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000969
Total charge density g-space grids: -0.0000000969
Overlap energy of the core charge distribution: 0.00001058064478
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.41433776982103
Hartree energy: 4106.57578170102897
Exchange-correlation energy: -928.52958522440997
Total energy: -3800.01353955489321
outer SCF iter = 1 RMS gradient = 0.76E-06 energy = -3800.0135395549
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.013539554893214
MD| ***************************************************************************
MD| Step number 23964
MD| Time [fs] 11982.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 26.382381 22.593303
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001353955E+04 -0.380000062989E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00235360 -3794.8499082349 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00136868 -3797.8090363904 -2.96E+00
3 OT DIIS 0.15E+00 1.4 0.00054036 -3799.4508413288 -1.64E+00
4 OT DIIS 0.15E+00 1.4 0.00030310 -3799.7880757272 -3.37E-01
5 OT DIIS 0.15E+00 1.4 0.00017567 -3799.9281409984 -1.40E-01
6 OT DIIS 0.15E+00 1.4 0.00009152 -3799.9857724184 -5.76E-02
7 OT DIIS 0.15E+00 1.4 0.00005030 -3800.0007006553 -1.49E-02
8 OT DIIS 0.15E+00 1.4 0.00002635 -3800.0053554471 -4.65E-03
9 OT DIIS 0.15E+00 1.4 0.00001372 -3800.0066607909 -1.31E-03
10 OT DIIS 0.15E+00 1.4 0.00000865 -3800.0069637104 -3.03E-04
11 OT DIIS 0.15E+00 1.4 0.00000467 -3800.0071065929 -1.43E-04
12 OT DIIS 0.15E+00 1.4 0.00000312 -3800.0071411513 -3.46E-05
13 OT DIIS 0.15E+00 1.4 0.00000166 -3800.0071605353 -1.94E-05
14 OT DIIS 0.15E+00 1.4 0.00000117 -3800.0071646650 -4.13E-06
15 OT DIIS 0.15E+00 1.4 0.00000087 -3800.0071666477 -1.98E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000002420 -0.0000002420
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000002426
Total charge density g-space grids: -0.0000002426
Overlap energy of the core charge distribution: 0.00001274977566
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.18848376458254
Hartree energy: 4106.74282018586382
Exchange-correlation energy: -928.46439896590914
Total energy: -3800.00716664766514
outer SCF iter = 1 RMS gradient = 0.87E-06 energy = -3800.0071666477
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.007166647665144
MD| ***************************************************************************
MD| Step number 23972
MD| Time [fs] 11986.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.767413 22.593676
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000716665E+04 -0.380000063197E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00238143 -3794.7270332371 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138208 -3797.7543799198 -3.03E+00
3 OT DIIS 0.15E+00 1.4 0.00054461 -3799.4229255358 -1.67E+00
4 OT DIIS 0.15E+00 1.4 0.00030364 -3799.7641780724 -3.41E-01
5 OT DIIS 0.15E+00 1.4 0.00017680 -3799.9029797687 -1.39E-01
6 OT DIIS 0.15E+00 1.4 0.00009229 -3799.9606748699 -5.77E-02
7 OT DIIS 0.15E+00 1.4 0.00005091 -3799.9757164131 -1.50E-02
8 OT DIIS 0.15E+00 1.4 0.00002678 -3799.9804281916 -4.71E-03
9 OT DIIS 0.15E+00 1.4 0.00001388 -3799.9817638750 -1.34E-03
10 OT DIIS 0.15E+00 1.4 0.00000868 -3799.9820704095 -3.07E-04
11 OT DIIS 0.15E+00 1.4 0.00000464 -3799.9822125173 -1.42E-04
12 OT DIIS 0.15E+00 1.4 0.00000300 -3799.9822472134 -3.47E-05
13 OT DIIS 0.15E+00 1.4 0.00000176 -3799.9822628698 -1.57E-05
14 OT DIIS 0.15E+00 1.4 0.00000114 -3799.9822675256 -4.66E-06
15 OT DIIS 0.15E+00 1.4 0.00000083 -3799.9822691843 -1.66E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000002447 -0.0000002447
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000002453
Total charge density g-space grids: -0.0000002453
Overlap energy of the core charge distribution: 0.00001296614603
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.86686849746002
Hartree energy: 4105.55526922312674
Exchange-correlation energy: -928.93033548904737
Total energy: -3799.98226918429282
outer SCF iter = 1 RMS gradient = 0.83E-06 energy = -3799.9822691843
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.982269184292818
MD| ***************************************************************************
MD| Step number 23980
MD| Time [fs] 11990.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 27.798800 22.595327
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998226918E+04 -0.380000062614E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00245441 -3794.4312593086 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141902 -3797.6418239480 -3.21E+00
3 OT DIIS 0.15E+00 1.4 0.00056254 -3799.3927464645 -1.75E+00
4 OT DIIS 0.15E+00 1.4 0.00031271 -3799.7570074856 -3.64E-01
5 OT DIIS 0.15E+00 1.4 0.00018314 -3799.9032037866 -1.46E-01
6 OT DIIS 0.15E+00 1.4 0.00009621 -3799.9648930069 -6.17E-02
7 OT DIIS 0.15E+00 1.4 0.00005296 -3799.9813528605 -1.65E-02
8 OT DIIS 0.15E+00 1.4 0.00002761 -3799.9865050993 -5.15E-03
9 OT DIIS 0.15E+00 1.4 0.00001426 -3799.9879270717 -1.42E-03
10 OT DIIS 0.15E+00 1.4 0.00000902 -3799.9882458883 -3.19E-04
11 OT DIIS 0.15E+00 1.4 0.00000486 -3799.9883988383 -1.53E-04
12 OT DIIS 0.15E+00 1.4 0.00000293 -3799.9884401815 -4.13E-05
13 OT DIIS 0.15E+00 1.4 0.00000182 -3799.9884543053 -1.41E-05
14 OT DIIS 0.15E+00 1.4 0.00000118 -3799.9884591176 -4.81E-06
15 OT DIIS 0.15E+00 1.4 0.00000086 -3799.9884608898 -1.77E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000002604 -0.0000002604
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000002610
Total charge density g-space grids: -0.0000002610
Overlap energy of the core charge distribution: 0.00001044931183
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.82735090963706
Hartree energy: 4107.02061364109795
Exchange-correlation energy: -928.36235150781954
Total energy: -3799.98846088975097
outer SCF iter = 1 RMS gradient = 0.86E-06 energy = -3799.9884608898
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.988460889750968
MD| ***************************************************************************
MD| Step number 23988
MD| Time [fs] 11994.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.664393 22.595665
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998846089E+04 -0.380000062229E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00245604 -3794.4402374887 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141715 -3797.6511421699 -3.21E+00
3 OT DIIS 0.15E+00 1.4 0.00056582 -3799.3944092760 -1.74E+00
4 OT DIIS 0.15E+00 1.4 0.00031571 -3799.7624897989 -3.68E-01
5 OT DIIS 0.15E+00 1.4 0.00018503 -3799.9120753257 -1.50E-01
6 OT DIIS 0.15E+00 1.4 0.00009712 -3799.9756043243 -6.35E-02
7 OT DIIS 0.15E+00 1.4 0.00005353 -3799.9924809381 -1.69E-02
8 OT DIIS 0.15E+00 1.4 0.00002790 -3799.9977661976 -5.29E-03
9 OT DIIS 0.15E+00 1.4 0.00001457 -3799.9992138756 -1.45E-03
10 OT DIIS 0.15E+00 1.4 0.00000906 -3799.9995566553 -3.43E-04
11 OT DIIS 0.15E+00 1.4 0.00000484 -3799.9997124599 -1.56E-04
12 OT DIIS 0.15E+00 1.4 0.00000320 -3799.9997491943 -3.67E-05
13 OT DIIS 0.15E+00 1.4 0.00000172 -3799.9997685968 -1.94E-05
14 OT DIIS 0.15E+00 1.4 0.00000115 -3799.9997729371 -4.34E-06
15 OT DIIS 0.15E+00 1.4 0.00000084 -3799.9997747069 -1.77E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000002434 -0.0000002434
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000002440
Total charge density g-space grids: -0.0000002440
Overlap energy of the core charge distribution: 0.00001176036408
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.33099289979691
Hartree energy: 4105.94396000789038
Exchange-correlation energy: -928.80065499300872
Total energy: -3799.99977470693466
outer SCF iter = 1 RMS gradient = 0.84E-06 energy = -3799.9997747069
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.999774706934659
MD| ***************************************************************************
MD| Step number 23996
MD| Time [fs] 11998.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 28.241452 22.597447
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999977471E+04 -0.380000062203E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00239710 -3794.6876788200 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138210 -3797.7480594627 -3.06E+00
3 OT DIIS 0.15E+00 1.4 0.00054703 -3799.4012927535 -1.65E+00
4 OT DIIS 0.15E+00 1.4 0.00030508 -3799.7438550054 -3.43E-01
5 OT DIIS 0.15E+00 1.4 0.00018467 -3799.8781956775 -1.34E-01
6 OT DIIS 0.15E+00 1.4 0.00009817 -3799.9404012869 -6.22E-02
7 OT DIIS 0.15E+00 1.4 0.00005332 -3799.9577852105 -1.74E-02
8 OT DIIS 0.15E+00 1.4 0.00002753 -3799.9630457082 -5.26E-03
9 OT DIIS 0.15E+00 1.4 0.00001430 -3799.9644470415 -1.40E-03
10 OT DIIS 0.15E+00 1.4 0.00000899 -3799.9647701888 -3.23E-04
11 OT DIIS 0.15E+00 1.4 0.00000497 -3799.9649191977 -1.49E-04
12 OT DIIS 0.15E+00 1.4 0.00000257 -3799.9649684014 -4.92E-05
13 OT DIIS 0.15E+00 1.4 0.00000153 -3799.9649799391 -1.15E-05
14 OT DIIS 0.15E+00 1.4 0.00000104 -3799.9649832474 -3.31E-06
15 OT DIIS 0.15E+00 1.4 0.00000071 -3799.9649847803 -1.53E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000691 -0.0000000691
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000697
Total charge density g-space grids: -0.0000000697
Overlap energy of the core charge distribution: 0.00001307797790
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.44067597669982
Hartree energy: 4106.61585060730795
Exchange-correlation energy: -928.54744006026147
Total energy: -3799.96498478025478
outer SCF iter = 1 RMS gradient = 0.71E-06 energy = -3799.9649847803
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.964984780254781
MD| ***************************************************************************
MD| Step number 24004
MD| Time [fs] 12002.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.209926 22.597954
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379996498478E+04 -0.380000061081E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00235128 -3794.8799828654 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00136611 -3797.8323455829 -2.95E+00
3 OT DIIS 0.15E+00 1.4 0.00053784 -3799.4650283332 -1.63E+00
4 OT DIIS 0.15E+00 1.4 0.00030309 -3799.7971438832 -3.32E-01
5 OT DIIS 0.15E+00 1.4 0.00017714 -3799.9365367922 -1.39E-01
6 OT DIIS 0.15E+00 1.4 0.00009165 -3799.9955920693 -5.91E-02
7 OT DIIS 0.15E+00 1.4 0.00004976 -3800.0106410463 -1.50E-02
8 OT DIIS 0.15E+00 1.4 0.00002613 -3800.0151455050 -4.50E-03
9 OT DIIS 0.15E+00 1.4 0.00001366 -3800.0164139588 -1.27E-03
10 OT DIIS 0.15E+00 1.4 0.00000855 -3800.0167154573 -3.01E-04
11 OT DIIS 0.15E+00 1.4 0.00000461 -3800.0168543950 -1.39E-04
12 OT DIIS 0.15E+00 1.4 0.00000304 -3800.0168882221 -3.38E-05
13 OT DIIS 0.15E+00 1.4 0.00000161 -3800.0169061886 -1.80E-05
14 OT DIIS 0.15E+00 1.4 0.00000110 -3800.0169099171 -3.73E-06
15 OT DIIS 0.15E+00 1.4 0.00000079 -3800.0169115543 -1.64E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999824 0.0000000176
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000170
Total charge density g-space grids: 0.0000000170
Overlap energy of the core charge distribution: 0.00001322767530
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.44961011698797
Hartree energy: 4106.55491273307962
Exchange-correlation energy: -928.54736325009310
Total energy: -3800.01691155432900
outer SCF iter = 1 RMS gradient = 0.79E-06 energy = -3800.0169115543
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.016911554328999
MD| ***************************************************************************
MD| Step number 24012
MD| Time [fs] 12006.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 26.824903 22.599282
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001691155E+04 -0.380000061593E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00238082 -3794.7216464650 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138702 -3797.7530500138 -3.03E+00
3 OT DIIS 0.15E+00 1.4 0.00054349 -3799.4403647582 -1.69E+00
4 OT DIIS 0.15E+00 1.4 0.00030411 -3799.7805646830 -3.40E-01
5 OT DIIS 0.15E+00 1.4 0.00017738 -3799.9201147643 -1.40E-01
6 OT DIIS 0.15E+00 1.4 0.00009443 -3799.9776487145 -5.75E-02
7 OT DIIS 0.15E+00 1.4 0.00005224 -3799.9935060040 -1.59E-02
8 OT DIIS 0.15E+00 1.4 0.00002732 -3799.9985197169 -5.01E-03
9 OT DIIS 0.15E+00 1.4 0.00001431 -3799.9999108888 -1.39E-03
10 OT DIIS 0.15E+00 1.4 0.00000906 -3800.0002368920 -3.26E-04
11 OT DIIS 0.15E+00 1.4 0.00000494 -3800.0003930903 -1.56E-04
12 OT DIIS 0.15E+00 1.4 0.00000294 -3800.0004377682 -4.47E-05
13 OT DIIS 0.15E+00 1.4 0.00000197 -3800.0004516021 -1.38E-05
14 OT DIIS 0.15E+00 1.4 0.00000129 -3800.0004580544 -6.45E-06
15 OT DIIS 0.15E+00 1.4 0.00000097 -3800.0004603923 -2.34E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999606 0.0000000394
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000388
Total charge density g-space grids: 0.0000000388
Overlap energy of the core charge distribution: 0.00001158987943
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.67808697712462
Hartree energy: 4106.38734044886314
Exchange-correlation energy: -928.59181502623528
Total energy: -3800.00046039234530
outer SCF iter = 1 RMS gradient = 0.97E-06 energy = -3800.0004603923
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.000460392345303
MD| ***************************************************************************
MD| Step number 24020
MD| Time [fs] 12010.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.897437 22.599688
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000046039E+04 -0.380000061588E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243987 -3794.4826984786 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141311 -3797.6575884212 -3.17E+00
3 OT DIIS 0.15E+00 1.4 0.00055805 -3799.3983944705 -1.74E+00
4 OT DIIS 0.15E+00 1.4 0.00031234 -3799.7570278279 -3.59E-01
5 OT DIIS 0.15E+00 1.4 0.00018138 -3799.9055394455 -1.49E-01
6 OT DIIS 0.15E+00 1.4 0.00009472 -3799.9668599201 -6.13E-02
7 OT DIIS 0.15E+00 1.4 0.00005195 -3799.9828672257 -1.60E-02
8 OT DIIS 0.15E+00 1.4 0.00002734 -3799.9877872061 -4.92E-03
9 OT DIIS 0.15E+00 1.4 0.00001431 -3799.9891793800 -1.39E-03
10 OT DIIS 0.15E+00 1.4 0.00000902 -3799.9895066854 -3.27E-04
11 OT DIIS 0.15E+00 1.4 0.00000480 -3799.9896628381 -1.56E-04
12 OT DIIS 0.15E+00 1.4 0.00000314 -3799.9896999133 -3.71E-05
13 OT DIIS 0.15E+00 1.4 0.00000183 -3799.9897175289 -1.76E-05
14 OT DIIS 0.15E+00 1.4 0.00000122 -3799.9897224074 -4.88E-06
15 OT DIIS 0.15E+00 1.4 0.00000090 -3799.9897243907 -1.98E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001783 -0.0000001783
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001790
Total charge density g-space grids: -0.0000001790
Overlap energy of the core charge distribution: 0.00001313123801
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.93762894511474
Hartree energy: 4106.20479192591483
Exchange-correlation energy: -928.65807401102654
Total energy: -3799.98972439073805
outer SCF iter = 1 RMS gradient = 0.90E-06 energy = -3799.9897243907
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.989724390738047
MD| ***************************************************************************
MD| Step number 24028
MD| Time [fs] 12014.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 27.632042 22.601260
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998972439E+04 -0.380000061248E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00244505 -3794.4918623707 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141007 -3797.6743234278 -3.18E+00
3 OT DIIS 0.15E+00 1.4 0.00055964 -3799.3982499703 -1.72E+00
4 OT DIIS 0.15E+00 1.4 0.00031265 -3799.7571358461 -3.59E-01
5 OT DIIS 0.15E+00 1.4 0.00018426 -3799.9029066574 -1.46E-01
6 OT DIIS 0.15E+00 1.4 0.00009657 -3799.9658567996 -6.30E-02
7 OT DIIS 0.15E+00 1.4 0.00005298 -3799.9825686556 -1.67E-02
8 OT DIIS 0.15E+00 1.4 0.00002768 -3799.9877365330 -5.17E-03
9 OT DIIS 0.15E+00 1.4 0.00001432 -3799.9891697000 -1.43E-03
10 OT DIIS 0.15E+00 1.4 0.00000908 -3799.9894924460 -3.23E-04
11 OT DIIS 0.15E+00 1.4 0.00000485 -3799.9896487129 -1.56E-04
12 OT DIIS 0.15E+00 1.4 0.00000305 -3799.9896880250 -3.93E-05
13 OT DIIS 0.15E+00 1.4 0.00000178 -3799.9897042069 -1.62E-05
14 OT DIIS 0.15E+00 1.4 0.00000120 -3799.9897086770 -4.47E-06
15 OT DIIS 0.15E+00 1.4 0.00000086 -3799.9897105204 -1.84E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001531 -0.0000001531
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001537
Total charge density g-space grids: -0.0000001537
Overlap energy of the core charge distribution: 0.00001545227218
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.90839891545329
Hartree energy: 4106.23607173630444
Exchange-correlation energy: -928.66011224241481
Total energy: -3799.98971052036404
outer SCF iter = 1 RMS gradient = 0.86E-06 energy = -3799.9897105204
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.989710520364042
MD| ***************************************************************************
MD| Step number 24036
MD| Time [fs] 12018.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.266947 22.601468
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998971052E+04 -0.380000060908E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00240251 -3794.6147456961 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139116 -3797.6928670414 -3.08E+00
3 OT DIIS 0.15E+00 1.4 0.00055282 -3799.3788091264 -1.69E+00
4 OT DIIS 0.15E+00 1.4 0.00030758 -3799.7311922691 -3.52E-01
5 OT DIIS 0.15E+00 1.4 0.00018136 -3799.8721619163 -1.41E-01
6 OT DIIS 0.15E+00 1.4 0.00009594 -3799.9326837257 -6.05E-02
7 OT DIIS 0.15E+00 1.4 0.00005296 -3799.9491050426 -1.64E-02
8 OT DIIS 0.15E+00 1.4 0.00002779 -3799.9542471780 -5.14E-03
9 OT DIIS 0.15E+00 1.4 0.00001461 -3799.9556747407 -1.43E-03
10 OT DIIS 0.15E+00 1.4 0.00000911 -3799.9560188069 -3.44E-04
11 OT DIIS 0.15E+00 1.4 0.00000500 -3799.9561746522 -1.56E-04
12 OT DIIS 0.15E+00 1.4 0.00000297 -3799.9562202328 -4.56E-05
13 OT DIIS 0.15E+00 1.4 0.00000196 -3799.9562342615 -1.40E-05
14 OT DIIS 0.15E+00 1.4 0.00000127 -3799.9562404870 -6.23E-06
15 OT DIIS 0.15E+00 1.4 0.00000093 -3799.9562427840 -2.30E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001045 -0.0000001045
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001051
Total charge density g-space grids: -0.0000001051
Overlap energy of the core charge distribution: 0.00001312204472
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.47574826448135
Hartree energy: 4106.58748918626316
Exchange-correlation energy: -928.54540897477227
Total energy: -3799.95624278396144
outer SCF iter = 1 RMS gradient = 0.93E-06 energy = -3799.9562427840
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.956242783961443
MD| ***************************************************************************
MD| Step number 24044
MD| Time [fs] 12022.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 26.161193 22.602574
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379995624278E+04 -0.380000059529E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00235573 -3794.8404470441 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00136528 -3797.8010933266 -2.96E+00
3 OT DIIS 0.15E+00 1.4 0.00054090 -3799.4265999325 -1.63E+00
4 OT DIIS 0.15E+00 1.4 0.00030261 -3799.7631964327 -3.37E-01
5 OT DIIS 0.15E+00 1.4 0.00017765 -3799.9001084839 -1.37E-01
6 OT DIIS 0.15E+00 1.4 0.00009288 -3799.9583817572 -5.83E-02
7 OT DIIS 0.15E+00 1.4 0.00005073 -3799.9736908556 -1.53E-02
8 OT DIIS 0.15E+00 1.4 0.00002668 -3799.9783524474 -4.66E-03
9 OT DIIS 0.15E+00 1.4 0.00001396 -3799.9796655646 -1.31E-03
10 OT DIIS 0.15E+00 1.4 0.00000874 -3799.9799770196 -3.11E-04
11 OT DIIS 0.15E+00 1.4 0.00000477 -3799.9801209242 -1.44E-04
12 OT DIIS 0.15E+00 1.4 0.00000288 -3799.9801616782 -4.08E-05
13 OT DIIS 0.15E+00 1.4 0.00000187 -3799.9801751683 -1.35E-05
14 OT DIIS 0.15E+00 1.4 0.00000126 -3799.9801805051 -5.34E-06
15 OT DIIS 0.15E+00 1.4 0.00000091 -3799.9801828247 -2.32E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999718 0.0000000282
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000275
Total charge density g-space grids: 0.0000000275
Overlap energy of the core charge distribution: 0.00001264252204
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.21649497826547
Hartree energy: 4106.03411138406864
Exchange-correlation energy: -928.75671744759779
Total energy: -3799.98018282472003
outer SCF iter = 1 RMS gradient = 0.91E-06 energy = -3799.9801828247
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.980182824720032
MD| ***************************************************************************
MD| Step number 24052
MD| Time [fs] 12026.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 37.299094 22.607131
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998018282E+04 -0.380000058896E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00235822 -3794.7911122929 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137382 -3797.7652249004 -2.97E+00
3 OT DIIS 0.15E+00 1.4 0.00053922 -3799.4208611055 -1.66E+00
4 OT DIIS 0.15E+00 1.4 0.00030317 -3799.7558502007 -3.35E-01
5 OT DIIS 0.15E+00 1.4 0.00017806 -3799.8943988162 -1.39E-01
6 OT DIIS 0.15E+00 1.4 0.00009392 -3799.9532476488 -5.88E-02
7 OT DIIS 0.15E+00 1.4 0.00005175 -3799.9690263660 -1.58E-02
8 OT DIIS 0.15E+00 1.4 0.00002739 -3799.9739366677 -4.91E-03
9 OT DIIS 0.15E+00 1.4 0.00001450 -3799.9753365263 -1.40E-03
10 OT DIIS 0.15E+00 1.4 0.00000914 -3799.9756777297 -3.41E-04
11 OT DIIS 0.15E+00 1.4 0.00000506 -3799.9758381720 -1.60E-04
12 OT DIIS 0.15E+00 1.4 0.00000316 -3799.9758845606 -4.64E-05
13 OT DIIS 0.15E+00 1.4 0.00000214 -3799.9759012763 -1.67E-05
14 OT DIIS 0.15E+00 1.4 0.00000149 -3799.9759089510 -7.67E-06
15 OT DIIS 0.15E+00 1.4 0.00000112 -3799.9759124537 -3.50E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1779.9999999981 0.0000000019
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000013
Total charge density g-space grids: 0.0000000013
Overlap energy of the core charge distribution: 0.00001340295688
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.04431613474389
Hartree energy: 4106.86609099565521
Exchange-correlation energy: -928.41224860504099
Total energy: -3799.97591245366402
outer SCF iter = 1 RMS gradient = 0.11E-05 energy = -3799.9759124537
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.1 0.00000079 -3799.9759149935 -2.54E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1779.9999999981 0.0000000019
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000013
Total charge density g-space grids: 0.0000000013
Overlap energy of the core charge distribution: 0.00001340295688
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.04464050342449
Hartree energy: 4106.86583150704064
Exchange-correlation energy: -928.41231602495031
Total energy: -3799.97591499350710
outer SCF iter = 2 RMS gradient = 0.79E-06 energy = -3799.9759149935
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.975914993507104
MD| ***************************************************************************
MD| Step number 24060
MD| Time [fs] 12030.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 29.060507 22.609127
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997591499E+04 -0.380000058133E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00240292 -3794.6115006777 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139482 -3797.6943692815 -3.08E+00
3 OT DIIS 0.15E+00 1.4 0.00054903 -3799.3933525986 -1.70E+00
4 OT DIIS 0.15E+00 1.4 0.00030883 -3799.7389617807 -3.46E-01
5 OT DIIS 0.15E+00 1.4 0.00018330 -3799.8807010901 -1.42E-01
6 OT DIIS 0.15E+00 1.4 0.00009607 -3799.9432119858 -6.25E-02
7 OT DIIS 0.15E+00 1.4 0.00005231 -3799.9598351471 -1.66E-02
8 OT DIIS 0.15E+00 1.4 0.00002755 -3799.9648426476 -5.01E-03
9 OT DIIS 0.15E+00 1.4 0.00001472 -3799.9662465431 -1.40E-03
10 OT DIIS 0.15E+00 1.4 0.00000914 -3799.9666043537 -3.58E-04
11 OT DIIS 0.15E+00 1.4 0.00000499 -3799.9667651793 -1.61E-04
12 OT DIIS 0.15E+00 1.4 0.00000320 -3799.9668079681 -4.28E-05
13 OT DIIS 0.15E+00 1.4 0.00000205 -3799.9668259332 -1.80E-05
14 OT DIIS 0.15E+00 1.4 0.00000144 -3799.9668325565 -6.62E-06
15 OT DIIS 0.15E+00 1.4 0.00000108 -3799.9668357929 -3.24E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1779.9999999725 0.0000000275
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000269
Total charge density g-space grids: 0.0000000269
Overlap energy of the core charge distribution: 0.00001430569016
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.26836148623806
Hartree energy: 4105.99724794940448
Exchange-correlation energy: -928.75837515225317
Total energy: -3799.96683579289947
outer SCF iter = 1 RMS gradient = 0.11E-05 energy = -3799.9668357929
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.1 0.00000076 -3799.9668381265 -2.33E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1779.9999999725 0.0000000275
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000269
Total charge density g-space grids: 0.0000000269
Overlap energy of the core charge distribution: 0.00001430569016
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.26919555200220
Hartree energy: 4105.99655418697239
Exchange-correlation energy: -928.75851778913932
Total energy: -3799.96683812645324
outer SCF iter = 2 RMS gradient = 0.76E-06 energy = -3799.9668381265
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.966838126453240
MD| ***************************************************************************
MD| Step number 24068
MD| Time [fs] 12034.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 74.873948 22.625254
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379996683813E+04 -0.380000057092E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00245177 -3794.4640636857 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141708 -3797.6684965838 -3.20E+00
3 OT DIIS 0.15E+00 1.4 0.00055916 -3799.4126777700 -1.74E+00
4 OT DIIS 0.15E+00 1.4 0.00031272 -3799.7712751862 -3.59E-01
5 OT DIIS 0.15E+00 1.4 0.00018741 -3799.9148005248 -1.44E-01
6 OT DIIS 0.15E+00 1.4 0.00009904 -3799.9795978014 -6.48E-02
7 OT DIIS 0.15E+00 1.4 0.00005421 -3799.9972780789 -1.77E-02
8 OT DIIS 0.15E+00 1.4 0.00002814 -3800.0027157237 -5.44E-03
9 OT DIIS 0.15E+00 1.4 0.00001470 -3800.0041868547 -1.47E-03
10 OT DIIS 0.15E+00 1.4 0.00000926 -3800.0045295199 -3.43E-04
11 OT DIIS 0.15E+00 1.4 0.00000506 -3800.0046904812 -1.61E-04
12 OT DIIS 0.15E+00 1.4 0.00000287 -3800.0047385287 -4.80E-05
13 OT DIIS 0.15E+00 1.4 0.00000183 -3800.0047519096 -1.34E-05
14 OT DIIS 0.15E+00 1.4 0.00000123 -3800.0047568799 -4.97E-06
15 OT DIIS 0.15E+00 1.4 0.00000089 -3800.0047589479 -2.07E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000881 -0.0000000881
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000888
Total charge density g-space grids: -0.0000000888
Overlap energy of the core charge distribution: 0.00001174845386
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.33535422963450
Hartree energy: 4106.66035340842245
Exchange-correlation energy: -928.52639395247104
Total energy: -3800.00475894793817
outer SCF iter = 1 RMS gradient = 0.89E-06 energy = -3800.0047589479
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.004758947938171
MD| ***************************************************************************
MD| Step number 24076
MD| Time [fs] 12038.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 33.502323 22.628601
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000475895E+04 -0.380000057220E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00245843 -3794.4151363934 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142246 -3797.6367244661 -3.22E+00
3 OT DIIS 0.15E+00 1.4 0.00056630 -3799.3991384868 -1.76E+00
4 OT DIIS 0.15E+00 1.4 0.00031529 -3799.7696804349 -3.71E-01
5 OT DIIS 0.15E+00 1.4 0.00018561 -3799.9186967458 -1.49E-01
6 OT DIIS 0.15E+00 1.4 0.00009739 -3799.9827750046 -6.41E-02
7 OT DIIS 0.15E+00 1.4 0.00005351 -3799.9997836395 -1.70E-02
8 OT DIIS 0.15E+00 1.4 0.00002776 -3800.0050770939 -5.29E-03
9 OT DIIS 0.15E+00 1.4 0.00001447 -3800.0065111173 -1.43E-03
10 OT DIIS 0.15E+00 1.4 0.00000917 -3800.0068429623 -3.32E-04
11 OT DIIS 0.15E+00 1.4 0.00000496 -3800.0070031921 -1.60E-04
12 OT DIIS 0.15E+00 1.4 0.00000324 -3800.0070438139 -4.06E-05
13 OT DIIS 0.15E+00 1.4 0.00000193 -3800.0070630107 -1.92E-05
14 OT DIIS 0.15E+00 1.4 0.00000134 -3800.0070686574 -5.65E-06
15 OT DIIS 0.15E+00 1.4 0.00000101 -3800.0070711876 -2.53E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000000893 -0.0000000893
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000900
Total charge density g-space grids: -0.0000000900
Overlap energy of the core charge distribution: 0.00001068376262
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.62493233984378
Hartree energy: 4107.17779194545165
Exchange-correlation energy: -928.33572177472729
Total energy: -3800.00707118764603
outer SCF iter = 1 RMS gradient = 0.10E-05 energy = -3800.0070711876
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.1 0.00000070 -3800.0070731039 -1.92E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000000893 -0.0000000893
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000900
Total charge density g-space grids: -0.0000000900
Overlap energy of the core charge distribution: 0.00001068376262
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.62559210470090
Hartree energy: 4107.17725721651914
Exchange-correlation energy: -928.33584872692472
Total energy: -3800.00707310391908
outer SCF iter = 2 RMS gradient = 0.70E-06 energy = -3800.0070731039
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.007073103919083
MD| ***************************************************************************
MD| Step number 24084
MD| Time [fs] 12042.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 32.579741 22.631657
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000707310E+04 -0.380000057420E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00237636 -3794.7750135356 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137727 -3797.7876941283 -3.01E+00
3 OT DIIS 0.15E+00 1.4 0.00054774 -3799.4428689192 -1.66E+00
4 OT DIIS 0.15E+00 1.4 0.00030518 -3799.7899525603 -3.47E-01
5 OT DIIS 0.15E+00 1.4 0.00018010 -3799.9286845672 -1.39E-01
6 OT DIIS 0.15E+00 1.4 0.00009508 -3799.9885955324 -5.99E-02
7 OT DIIS 0.15E+00 1.4 0.00005196 -3800.0048362485 -1.62E-02
8 OT DIIS 0.15E+00 1.4 0.00002719 -3800.0098224347 -4.99E-03
9 OT DIIS 0.15E+00 1.4 0.00001420 -3800.0112068001 -1.38E-03
10 OT DIIS 0.15E+00 1.4 0.00000907 -3800.0115250494 -3.18E-04
11 OT DIIS 0.15E+00 1.4 0.00000498 -3800.0116813397 -1.56E-04
12 OT DIIS 0.15E+00 1.4 0.00000298 -3800.0117268097 -4.55E-05
13 OT DIIS 0.15E+00 1.4 0.00000193 -3800.0117418640 -1.51E-05
14 OT DIIS 0.15E+00 1.4 0.00000135 -3800.0117475123 -5.65E-06
15 OT DIIS 0.15E+00 1.4 0.00000100 -3800.0117502081 -2.70E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1779.9999999302 0.0000000698
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000692
Total charge density g-space grids: 0.0000000692
Overlap energy of the core charge distribution: 0.00001237464931
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.26367974361074
Hartree energy: 4106.71172940127872
Exchange-correlation energy: -928.51308734569466
Total energy: -3800.01175020813480
outer SCF iter = 1 RMS gradient = 0.10E-05 energy = -3800.0117502081
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.1 0.00000070 -3800.0117520984 -1.89E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1779.9999999302 0.0000000698
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000692
Total charge density g-space grids: 0.0000000692
Overlap energy of the core charge distribution: 0.00001237464931
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.26420603274619
Hartree energy: 4106.71129462556473
Exchange-correlation energy: -928.51318074934397
Total energy: -3800.01175209836265
outer SCF iter = 2 RMS gradient = 0.70E-06 energy = -3800.0117520984
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.011752098362649
MD| ***************************************************************************
MD| Step number 24092
MD| Time [fs] 12046.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.047032 22.632396
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001175210E+04 -0.380000057762E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00228929 -3795.1100389263 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00133020 -3797.9086039389 -2.80E+00
3 OT DIIS 0.15E+00 1.4 0.00052599 -3799.4572064606 -1.55E+00
4 OT DIIS 0.15E+00 1.4 0.00029641 -3799.7761790610 -3.19E-01
5 OT DIIS 0.15E+00 1.4 0.00017097 -3799.9114493602 -1.35E-01
6 OT DIIS 0.15E+00 1.4 0.00008930 -3799.9660551779 -5.46E-02
7 OT DIIS 0.15E+00 1.4 0.00004989 -3799.9800852717 -1.40E-02
8 OT DIIS 0.15E+00 1.4 0.00002673 -3799.9845824584 -4.50E-03
9 OT DIIS 0.15E+00 1.4 0.00001411 -3799.9859016859 -1.32E-03
10 OT DIIS 0.15E+00 1.4 0.00000853 -3799.9862345551 -3.33E-04
11 OT DIIS 0.15E+00 1.4 0.00000451 -3799.9863737993 -1.39E-04
12 OT DIIS 0.15E+00 1.4 0.00000301 -3799.9864052925 -3.15E-05
13 OT DIIS 0.15E+00 1.4 0.00000184 -3799.9864207547 -1.55E-05
14 OT DIIS 0.15E+00 1.4 0.00000116 -3799.9864261338 -5.38E-06
15 OT DIIS 0.15E+00 1.4 0.00000082 -3799.9864280619 -1.93E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999609 0.0000000391
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000385
Total charge density g-space grids: 0.0000000385
Overlap energy of the core charge distribution: 0.00001329417887
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.07819402468203
Hartree energy: 4106.85343722418838
Exchange-correlation energy: -928.44398822301184
Total energy: -3799.98642806194130
outer SCF iter = 1 RMS gradient = 0.82E-06 energy = -3799.9864280619
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.986428061941297
MD| ***************************************************************************
MD| Step number 24100
MD| Time [fs] 12050.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.907059 22.633397
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998642806E+04 -0.380000057330E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00234608 -3794.8868431884 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00135835 -3797.8232529423 -2.94E+00
3 OT DIIS 0.15E+00 1.4 0.00053268 -3799.4282760609 -1.61E+00
4 OT DIIS 0.15E+00 1.4 0.00030097 -3799.7507993719 -3.23E-01
5 OT DIIS 0.15E+00 1.4 0.00018098 -3799.8829876555 -1.32E-01
6 OT DIIS 0.15E+00 1.4 0.00009389 -3799.9440146411 -6.10E-02
7 OT DIIS 0.15E+00 1.4 0.00005093 -3799.9598316459 -1.58E-02
8 OT DIIS 0.15E+00 1.4 0.00002664 -3799.9645621642 -4.73E-03
9 OT DIIS 0.15E+00 1.4 0.00001387 -3799.9658730774 -1.31E-03
10 OT DIIS 0.15E+00 1.4 0.00000861 -3799.9661808262 -3.08E-04
11 OT DIIS 0.15E+00 1.4 0.00000465 -3799.9663183100 -1.37E-04
12 OT DIIS 0.15E+00 1.4 0.00000269 -3799.9663572105 -3.89E-05
13 OT DIIS 0.15E+00 1.4 0.00000166 -3799.9663690244 -1.18E-05
14 OT DIIS 0.15E+00 1.4 0.00000111 -3799.9663729069 -3.88E-06
15 OT DIIS 0.15E+00 1.4 0.00000077 -3799.9663745956 -1.69E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000224 -0.0000000224
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000231
Total charge density g-space grids: -0.0000000231
Overlap energy of the core charge distribution: 0.00001195712877
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.51871865692374
Hartree energy: 4106.55099308940771
Exchange-correlation energy: -928.56201391706645
Total energy: -3799.96637459558451
outer SCF iter = 1 RMS gradient = 0.77E-06 energy = -3799.9663745956
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.966374595584512
MD| ***************************************************************************
MD| Step number 24108
MD| Time [fs] 12054.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.239156 22.633582
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379996637460E+04 -0.380000056288E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00245980 -3794.3877697256 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142705 -3797.6174034909 -3.23E+00
3 OT DIIS 0.15E+00 1.4 0.00056302 -3799.3948311797 -1.78E+00
4 OT DIIS 0.15E+00 1.4 0.00031765 -3799.7585210362 -3.64E-01
5 OT DIIS 0.15E+00 1.4 0.00018717 -3799.9104396124 -1.52E-01
6 OT DIIS 0.15E+00 1.4 0.00009808 -3799.9757935277 -6.54E-02
7 OT DIIS 0.15E+00 1.4 0.00005453 -3799.9929296469 -1.71E-02
8 OT DIIS 0.15E+00 1.4 0.00002902 -3799.9983487976 -5.42E-03
9 OT DIIS 0.15E+00 1.4 0.00001550 -3799.9999002340 -1.55E-03
10 OT DIIS 0.15E+00 1.4 0.00000945 -3800.0003019148 -4.02E-04
11 OT DIIS 0.15E+00 1.4 0.00000515 -3800.0004720169 -1.70E-04
12 OT DIIS 0.15E+00 1.4 0.00000325 -3800.0005175550 -4.55E-05
13 OT DIIS 0.15E+00 1.4 0.00000218 -3800.0005343397 -1.68E-05
14 OT DIIS 0.15E+00 1.4 0.00000143 -3800.0005421852 -7.85E-06
15 OT DIIS 0.15E+00 1.4 0.00000104 -3800.0005453058 -3.12E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1779.9999999660 0.0000000340
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000333
Total charge density g-space grids: 0.0000000333
Overlap energy of the core charge distribution: 0.00001230832454
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.90706342463091
Hartree energy: 4106.97668618834086
Exchange-correlation energy: -928.41022284511610
Total energy: -3800.00054530579791
outer SCF iter = 1 RMS gradient = 0.10E-05 energy = -3800.0005453058
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.1 0.00000074 -3800.0005472755 -1.97E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1779.9999999660 0.0000000340
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000333
Total charge density g-space grids: 0.0000000333
Overlap energy of the core charge distribution: 0.00001230832454
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.90738034850710
Hartree energy: 4106.97642867379000
Exchange-correlation energy: -928.41028422415548
Total energy: -3800.00054727551196
outer SCF iter = 2 RMS gradient = 0.74E-06 energy = -3800.0005472755
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.000547275511963
MD| ***************************************************************************
MD| Step number 24116
MD| Time [fs] 12058.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 28.331964 22.635314
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000054728E+04 -0.380000056287E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00250307 -3794.2336045468 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00144866 -3797.5744348779 -3.34E+00
3 OT DIIS 0.15E+00 1.4 0.00057371 -3799.4014705810 -1.83E+00
4 OT DIIS 0.15E+00 1.4 0.00032112 -3799.7800991728 -3.79E-01
5 OT DIIS 0.15E+00 1.4 0.00018980 -3799.9337910573 -1.54E-01
6 OT DIIS 0.15E+00 1.4 0.00009992 -3800.0004651373 -6.67E-02
7 OT DIIS 0.15E+00 1.4 0.00005539 -3800.0182595307 -1.78E-02
8 OT DIIS 0.15E+00 1.4 0.00002926 -3800.0238861429 -5.63E-03
9 OT DIIS 0.15E+00 1.4 0.00001546 -3800.0254773353 -1.59E-03
10 OT DIIS 0.15E+00 1.4 0.00000950 -3800.0258698606 -3.93E-04
11 OT DIIS 0.15E+00 1.4 0.00000523 -3800.0260390824 -1.69E-04
12 OT DIIS 0.15E+00 1.4 0.00000321 -3800.0260872424 -4.82E-05
13 OT DIIS 0.15E+00 1.4 0.00000211 -3800.0261039431 -1.67E-05
14 OT DIIS 0.15E+00 1.4 0.00000138 -3800.0261111272 -7.18E-06
15 OT DIIS 0.15E+00 1.4 0.00000101 -3800.0261138596 -2.73E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1779.9999998893 0.0000001107
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001100
Total charge density g-space grids: 0.0000001100
Overlap energy of the core charge distribution: 0.00001417224825
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.01455455616951
Hartree energy: 4106.88462215447362
Exchange-correlation energy: -928.45122036051293
Total energy: -3800.02611385959881
outer SCF iter = 1 RMS gradient = 0.10E-05 energy = -3800.0261138596
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.1 0.00000072 -3800.0261157048 -1.85E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1779.9999998893 0.0000001107
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001100
Total charge density g-space grids: 0.0000001100
Overlap energy of the core charge distribution: 0.00001417224825
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.01519665201886
Hartree energy: 4106.88409238429085
Exchange-correlation energy: -928.45133453133997
Total energy: -3800.02611570475983
outer SCF iter = 2 RMS gradient = 0.72E-06 energy = -3800.0261157048
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.026115704759832
MD| ***************************************************************************
MD| Step number 24124
MD| Time [fs] 12062.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 43.483699 22.641638
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002611570E+04 -0.380000057062E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00240782 -3794.6484380208 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139322 -3797.7399148497 -3.09E+00
3 OT DIIS 0.15E+00 1.4 0.00055148 -3799.4301251411 -1.69E+00
4 OT DIIS 0.15E+00 1.4 0.00030862 -3799.7812776647 -3.51E-01
5 OT DIIS 0.15E+00 1.4 0.00018043 -3799.9249474403 -1.44E-01
6 OT DIIS 0.15E+00 1.4 0.00009513 -3799.9850765399 -6.01E-02
7 OT DIIS 0.15E+00 1.4 0.00005264 -3800.0011311725 -1.61E-02
8 OT DIIS 0.15E+00 1.4 0.00002758 -3800.0062187251 -5.09E-03
9 OT DIIS 0.15E+00 1.4 0.00001431 -3800.0076372888 -1.42E-03
10 OT DIIS 0.15E+00 1.4 0.00000897 -3800.0079620449 -3.25E-04
11 OT DIIS 0.15E+00 1.4 0.00000484 -3800.0081123205 -1.50E-04
12 OT DIIS 0.15E+00 1.4 0.00000279 -3800.0081549136 -4.26E-05
13 OT DIIS 0.15E+00 1.4 0.00000180 -3800.0081670557 -1.21E-05
14 OT DIIS 0.15E+00 1.4 0.00000117 -3800.0081717808 -4.73E-06
15 OT DIIS 0.15E+00 1.4 0.00000083 -3800.0081735883 -1.81E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998078 0.0000001922
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001916
Total charge density g-space grids: 0.0000001916
Overlap energy of the core charge distribution: 0.00001291667441
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.03988594791008
Hartree energy: 4106.87438141197890
Exchange-correlation energy: -928.44836948289844
Total energy: -3800.00817358831318
outer SCF iter = 1 RMS gradient = 0.83E-06 energy = -3800.0081735883
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.008173588313184
MD| ***************************************************************************
MD| Step number 24132
MD| Time [fs] 12066.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.510989 22.642203
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000817359E+04 -0.380000057292E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00230378 -3795.0626377220 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00133640 -3797.8946683364 -2.83E+00
3 OT DIIS 0.15E+00 1.4 0.00052841 -3799.4549041622 -1.56E+00
4 OT DIIS 0.15E+00 1.4 0.00029705 -3799.7768353547 -3.22E-01
5 OT DIIS 0.15E+00 1.4 0.00017005 -3799.9132861705 -1.36E-01
6 OT DIIS 0.15E+00 1.4 0.00008832 -3799.9673380695 -5.41E-02
7 OT DIIS 0.15E+00 1.4 0.00004889 -3799.9811222319 -1.38E-02
8 OT DIIS 0.15E+00 1.4 0.00002591 -3799.9854724581 -4.35E-03
9 OT DIIS 0.15E+00 1.4 0.00001359 -3799.9867237737 -1.25E-03
10 OT DIIS 0.15E+00 1.4 0.00000835 -3799.9870303894 -3.07E-04
11 OT DIIS 0.15E+00 1.4 0.00000452 -3799.9871625522 -1.32E-04
12 OT DIIS 0.15E+00 1.4 0.00000310 -3799.9871940861 -3.15E-05
13 OT DIIS 0.15E+00 1.4 0.00000175 -3799.9872130978 -1.90E-05
14 OT DIIS 0.15E+00 1.4 0.00000123 -3799.9872179976 -4.90E-06
15 OT DIIS 0.15E+00 1.4 0.00000092 -3799.9872203779 -2.38E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998606 0.0000001394
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001388
Total charge density g-space grids: 0.0000001388
Overlap energy of the core charge distribution: 0.00001207160456
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.43121356247138
Hartree energy: 4106.59731727041253
Exchange-correlation energy: -928.54167890038173
Total energy: -3799.98722037787093
outer SCF iter = 1 RMS gradient = 0.92E-06 energy = -3799.9872203779
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.987220377870926
MD| ***************************************************************************
MD| Step number 24140
MD| Time [fs] 12070.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 26.106043 22.643249
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998722038E+04 -0.380000056889E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00232497 -3794.9678454698 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00135061 -3797.8562752124 -2.89E+00
3 OT DIIS 0.15E+00 1.4 0.00052913 -3799.4502711239 -1.59E+00
4 OT DIIS 0.15E+00 1.4 0.00029874 -3799.7718777696 -3.22E-01
5 OT DIIS 0.15E+00 1.4 0.00017825 -3799.9043211952 -1.32E-01
6 OT DIIS 0.15E+00 1.4 0.00009335 -3799.9636268520 -5.93E-02
7 OT DIIS 0.15E+00 1.4 0.00005118 -3799.9792378213 -1.56E-02
8 OT DIIS 0.15E+00 1.4 0.00002693 -3799.9840630983 -4.83E-03
9 OT DIIS 0.15E+00 1.4 0.00001401 -3799.9854213106 -1.36E-03
10 OT DIIS 0.15E+00 1.4 0.00000879 -3799.9857345916 -3.13E-04
11 OT DIIS 0.15E+00 1.4 0.00000484 -3799.9858780000 -1.43E-04
12 OT DIIS 0.15E+00 1.4 0.00000259 -3799.9859236478 -4.56E-05
13 OT DIIS 0.15E+00 1.4 0.00000163 -3799.9859348906 -1.12E-05
14 OT DIIS 0.15E+00 1.4 0.00000114 -3799.9859386946 -3.80E-06
15 OT DIIS 0.15E+00 1.4 0.00000079 -3799.9859407619 -2.07E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000524 -0.0000000524
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000530
Total charge density g-space grids: -0.0000000530
Overlap energy of the core charge distribution: 0.00001215147886
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.03062745456009
Hartree energy: 4106.88519536023159
Exchange-correlation energy: -928.42769134619039
Total energy: -3799.98594076189829
outer SCF iter = 1 RMS gradient = 0.79E-06 energy = -3799.9859407619
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.985940761898291
MD| ***************************************************************************
MD| Step number 24148
MD| Time [fs] 12074.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.880181 22.643621
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998594076E+04 -0.380000056449E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00238060 -3794.6939490272 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138700 -3797.7241317439 -3.03E+00
3 OT DIIS 0.15E+00 1.4 0.00054653 -3799.4137389729 -1.69E+00
4 OT DIIS 0.15E+00 1.4 0.00030937 -3799.7597929875 -3.46E-01
5 OT DIIS 0.15E+00 1.4 0.00017785 -3799.9090463175 -1.49E-01
6 OT DIIS 0.15E+00 1.4 0.00009350 -3799.9684600396 -5.94E-02
7 OT DIIS 0.15E+00 1.4 0.00005181 -3799.9840705346 -1.56E-02
8 OT DIIS 0.15E+00 1.4 0.00002732 -3799.9889967700 -4.93E-03
9 OT DIIS 0.15E+00 1.4 0.00001424 -3799.9903902806 -1.39E-03
10 OT DIIS 0.15E+00 1.4 0.00000877 -3799.9907205672 -3.30E-04
11 OT DIIS 0.15E+00 1.4 0.00000461 -3799.9908666590 -1.46E-04
12 OT DIIS 0.15E+00 1.4 0.00000307 -3799.9908988285 -3.22E-05
13 OT DIIS 0.15E+00 1.4 0.00000167 -3799.9909160808 -1.73E-05
14 OT DIIS 0.15E+00 1.4 0.00000108 -3799.9909201332 -4.05E-06
15 OT DIIS 0.15E+00 1.4 0.00000077 -3799.9909216200 -1.49E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001243 -0.0000001243
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001250
Total charge density g-space grids: -0.0000001250
Overlap energy of the core charge distribution: 0.00001339377221
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.37734227577585
Hartree energy: 4106.65688624313771
Exchange-correlation energy: -928.55107915070118
Total energy: -3799.99092161999397
outer SCF iter = 1 RMS gradient = 0.77E-06 energy = -3799.9909216200
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.990921619993969
MD| ***************************************************************************
MD| Step number 24156
MD| Time [fs] 12078.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.440249 22.644461
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999092162E+04 -0.380000056159E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00242680 -3794.5635969962 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140242 -3797.7024079243 -3.14E+00
3 OT DIIS 0.15E+00 1.4 0.00055383 -3799.4117425029 -1.71E+00
4 OT DIIS 0.15E+00 1.4 0.00031063 -3799.7644146824 -3.53E-01
5 OT DIIS 0.15E+00 1.4 0.00018196 -3799.9097462367 -1.45E-01
6 OT DIIS 0.15E+00 1.4 0.00009532 -3799.9712465897 -6.15E-02
7 OT DIIS 0.15E+00 1.4 0.00005260 -3799.9873912650 -1.61E-02
8 OT DIIS 0.15E+00 1.4 0.00002765 -3799.9924673558 -5.08E-03
9 OT DIIS 0.15E+00 1.4 0.00001432 -3799.9938978613 -1.43E-03
10 OT DIIS 0.15E+00 1.4 0.00000905 -3799.9942215855 -3.24E-04
11 OT DIIS 0.15E+00 1.4 0.00000496 -3799.9943752745 -1.54E-04
12 OT DIIS 0.15E+00 1.4 0.00000298 -3799.9944196100 -4.43E-05
13 OT DIIS 0.15E+00 1.4 0.00000193 -3799.9944341753 -1.46E-05
14 OT DIIS 0.15E+00 1.4 0.00000131 -3799.9944398123 -5.64E-06
15 OT DIIS 0.15E+00 1.4 0.00000097 -3799.9944422596 -2.45E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001464 -0.0000001464
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001470
Total charge density g-space grids: -0.0000001470
Overlap energy of the core charge distribution: 0.00001269006683
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.97384735211745
Hartree energy: 4106.95299246777540
Exchange-correlation energy: -928.44721038755722
Total energy: -3799.99444225957586
outer SCF iter = 1 RMS gradient = 0.97E-06 energy = -3799.9944422596
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.994442259575862
MD| ***************************************************************************
MD| Step number 24164
MD| Time [fs] 12082.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.454855 22.644704
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999444226E+04 -0.380000055976E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00242963 -3794.5547707603 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140380 -3797.7003239269 -3.15E+00
3 OT DIIS 0.15E+00 1.4 0.00055486 -3799.4128139679 -1.71E+00
4 OT DIIS 0.15E+00 1.4 0.00030888 -3799.7667624140 -3.54E-01
5 OT DIIS 0.15E+00 1.4 0.00018086 -3799.9095842286 -1.43E-01
6 OT DIIS 0.15E+00 1.4 0.00009510 -3799.9699562973 -6.04E-02
7 OT DIIS 0.15E+00 1.4 0.00005266 -3799.9860354319 -1.61E-02
8 OT DIIS 0.15E+00 1.4 0.00002777 -3799.9911284042 -5.09E-03
9 OT DIIS 0.15E+00 1.4 0.00001459 -3799.9925636196 -1.44E-03
10 OT DIIS 0.15E+00 1.4 0.00000911 -3799.9929073674 -3.44E-04
11 OT DIIS 0.15E+00 1.4 0.00000496 -3799.9930641459 -1.57E-04
12 OT DIIS 0.15E+00 1.4 0.00000304 -3799.9931078632 -4.37E-05
13 OT DIIS 0.15E+00 1.4 0.00000201 -3799.9931228483 -1.50E-05
14 OT DIIS 0.15E+00 1.4 0.00000136 -3799.9931291209 -6.27E-06
15 OT DIIS 0.15E+00 1.4 0.00000100 -3799.9931318681 -2.75E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000138 -0.0000000138
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000144
Total charge density g-space grids: -0.0000000144
Overlap energy of the core charge distribution: 0.00001070405597
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.98662589664900
Hartree energy: 4107.66785213309322
Exchange-correlation energy: -928.17353621988934
Total energy: -3799.99313186806967
outer SCF iter = 1 RMS gradient = 0.10E-05 energy = -3799.9931318681
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.993131868069668
MD| ***************************************************************************
MD| Step number 24172
MD| Time [fs] 12086.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 31.085035 22.647227
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999313187E+04 -0.380000055754E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00238109 -3794.7555488329 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137717 -3797.7769127904 -3.02E+00
3 OT DIIS 0.15E+00 1.4 0.00054794 -3799.4283731853 -1.65E+00
4 OT DIIS 0.15E+00 1.4 0.00030662 -3799.7748705240 -3.46E-01
5 OT DIIS 0.15E+00 1.4 0.00017747 -3799.9180189307 -1.43E-01
6 OT DIIS 0.15E+00 1.4 0.00009235 -3799.9766304532 -5.86E-02
7 OT DIIS 0.15E+00 1.4 0.00005105 -3799.9917146895 -1.51E-02
8 OT DIIS 0.15E+00 1.4 0.00002669 -3799.9964828732 -4.77E-03
9 OT DIIS 0.15E+00 1.4 0.00001378 -3799.9978072034 -1.32E-03
10 OT DIIS 0.15E+00 1.4 0.00000856 -3799.9981105292 -3.03E-04
11 OT DIIS 0.15E+00 1.4 0.00000453 -3799.9982481749 -1.38E-04
12 OT DIIS 0.15E+00 1.4 0.00000299 -3799.9982797326 -3.16E-05
13 OT DIIS 0.15E+00 1.4 0.00000163 -3799.9982961309 -1.64E-05
14 OT DIIS 0.15E+00 1.4 0.00000106 -3799.9982999312 -3.80E-06
15 OT DIIS 0.15E+00 1.4 0.00000076 -3799.9983013521 -1.42E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000254 -0.0000000254
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000260
Total charge density g-space grids: -0.0000000260
Overlap energy of the core charge distribution: 0.00001240503563
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.03367035978226
Hartree energy: 4106.17873962058729
Exchange-correlation energy: -928.73663935555737
Total energy: -3799.99830135213142
outer SCF iter = 1 RMS gradient = 0.76E-06 energy = -3799.9983013521
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.998301352131421
MD| ***************************************************************************
MD| Step number 24180
MD| Time [fs] 12090.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.150966 22.647676
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999830135E+04 -0.380000055686E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00235367 -3794.8899520187 -3.79E+03
2 OT DIIS 0.15E+00 1.3 0.00136088 -3797.8433427723 -2.95E+00
3 OT DIIS 0.15E+00 1.4 0.00053818 -3799.4541918555 -1.61E+00
4 OT DIIS 0.15E+00 1.4 0.00030283 -3799.7884127265 -3.34E-01
5 OT DIIS 0.15E+00 1.4 0.00017648 -3799.9284221464 -1.40E-01
6 OT DIIS 0.15E+00 1.4 0.00009334 -3799.9862389281 -5.78E-02
7 OT DIIS 0.15E+00 1.4 0.00005239 -3800.0016492125 -1.54E-02
8 OT DIIS 0.15E+00 1.4 0.00002791 -3800.0066858817 -5.04E-03
9 OT DIIS 0.15E+00 1.4 0.00001451 -3800.0081475219 -1.46E-03
10 OT DIIS 0.15E+00 1.4 0.00000897 -3800.0084889049 -3.41E-04
11 OT DIIS 0.15E+00 1.4 0.00000498 -3800.0086367507 -1.48E-04
12 OT DIIS 0.15E+00 1.4 0.00000267 -3800.0086851407 -4.84E-05
13 OT DIIS 0.15E+00 1.4 0.00000179 -3800.0086962701 -1.11E-05
14 OT DIIS 0.15E+00 1.4 0.00000123 -3800.0087011941 -4.92E-06
15 OT DIIS 0.15E+00 1.4 0.00000086 -3800.0087036247 -2.43E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001396 -0.0000001396
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001403
Total charge density g-space grids: -0.0000001403
Overlap energy of the core charge distribution: 0.00001323309950
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.09269799332196
Hartree energy: 4107.55118269767081
Exchange-correlation energy: -928.17851316680412
Total energy: -3800.00870362469050
outer SCF iter = 1 RMS gradient = 0.86E-06 energy = -3800.0087036247
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.008703624690497
MD| ***************************************************************************
MD| Step number 24188
MD| Time [fs] 12094.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.457683 22.648512
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000870362E+04 -0.380000055929E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00234036 -3794.8998710866 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00135863 -3797.8226411607 -2.92E+00
3 OT DIIS 0.15E+00 1.4 0.00053853 -3799.4378165576 -1.62E+00
4 OT DIIS 0.15E+00 1.4 0.00030278 -3799.7728633270 -3.35E-01
5 OT DIIS 0.15E+00 1.4 0.00017271 -3799.9157849826 -1.43E-01
6 OT DIIS 0.15E+00 1.4 0.00009059 -3799.9717549141 -5.60E-02
7 OT DIIS 0.15E+00 1.4 0.00005043 -3799.9864231715 -1.47E-02
8 OT DIIS 0.15E+00 1.4 0.00002662 -3799.9911295709 -4.71E-03
9 OT DIIS 0.15E+00 1.4 0.00001400 -3799.9924593079 -1.33E-03
10 OT DIIS 0.15E+00 1.4 0.00000758 -3799.9928280769 -3.69E-04
11 OT DIIS 0.15E+00 1.4 0.00000477 -3799.9929230927 -9.50E-05
12 OT DIIS 0.15E+00 1.4 0.00000280 -3799.9929654045 -4.23E-05
13 OT DIIS 0.15E+00 1.4 0.00000160 -3799.9929801978 -1.48E-05
14 OT DIIS 0.15E+00 1.4 0.00000104 -3799.9929847469 -4.55E-06
15 OT DIIS 0.15E+00 1.4 0.00000076 -3799.9929865114 -1.76E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001909 -0.0000001909
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001915
Total charge density g-space grids: -0.0000001915
Overlap energy of the core charge distribution: 0.00001264542347
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.86076048916129
Hartree energy: 4107.02407090125598
Exchange-correlation energy: -928.40374616521717
Total energy: -3799.99298651135450
outer SCF iter = 1 RMS gradient = 0.76E-06 energy = -3799.9929865114
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.992986511354502
MD| ***************************************************************************
MD| Step number 24196
MD| Time [fs] 12098.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.300220 22.648705
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999298651E+04 -0.380000055704E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00236323 -3794.8703190723 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00135995 -3797.8416158482 -2.97E+00
3 OT DIIS 0.15E+00 1.4 0.00053828 -3799.4415869418 -1.60E+00
4 OT DIIS 0.15E+00 1.4 0.00029949 -3799.7750142413 -3.33E-01
5 OT DIIS 0.15E+00 1.4 0.00017415 -3799.9103384248 -1.35E-01
6 OT DIIS 0.15E+00 1.4 0.00009134 -3799.9662051354 -5.59E-02
7 OT DIIS 0.15E+00 1.4 0.00005092 -3799.9808158466 -1.46E-02
8 OT DIIS 0.15E+00 1.4 0.00002695 -3799.9855356001 -4.72E-03
9 OT DIIS 0.15E+00 1.4 0.00001400 -3799.9868874690 -1.35E-03
10 OT DIIS 0.15E+00 1.4 0.00000873 -3799.9872016423 -3.14E-04
11 OT DIIS 0.15E+00 1.4 0.00000480 -3799.9873432239 -1.42E-04
12 OT DIIS 0.15E+00 1.4 0.00000271 -3799.9873863933 -4.32E-05
13 OT DIIS 0.15E+00 1.4 0.00000179 -3799.9873977072 -1.13E-05
14 OT DIIS 0.15E+00 1.4 0.00000117 -3799.9874026163 -4.91E-06
15 OT DIIS 0.15E+00 1.4 0.00000081 -3799.9874046391 -2.02E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001635 -0.0000001635
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001641
Total charge density g-space grids: -0.0000001641
Overlap energy of the core charge distribution: 0.00001286900153
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.88779144836599
Hartree energy: 4106.30768774429725
Exchange-correlation energy: -928.70881231879764
Total energy: -3799.98740463911236
outer SCF iter = 1 RMS gradient = 0.81E-06 energy = -3799.9874046391
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.987404639112356
MD| ***************************************************************************
MD| Step number 24204
MD| Time [fs] 12102.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.228370 22.649469
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998740464E+04 -0.380000055315E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00240831 -3794.6079070636 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139370 -3797.7007203406 -3.09E+00
3 OT DIIS 0.15E+00 1.4 0.00055220 -3799.3921081444 -1.69E+00
4 OT DIIS 0.15E+00 1.4 0.00030740 -3799.7452618506 -3.53E-01
5 OT DIIS 0.15E+00 1.4 0.00018024 -3799.8879958835 -1.43E-01
6 OT DIIS 0.15E+00 1.4 0.00009469 -3799.9484519541 -6.05E-02
7 OT DIIS 0.15E+00 1.4 0.00005167 -3799.9645502169 -1.61E-02
8 OT DIIS 0.15E+00 1.4 0.00002698 -3799.9694532495 -4.90E-03
9 OT DIIS 0.15E+00 1.4 0.00001400 -3799.9708091113 -1.36E-03
10 OT DIIS 0.15E+00 1.4 0.00000889 -3799.9711160260 -3.07E-04
11 OT DIIS 0.15E+00 1.4 0.00000482 -3799.9712643877 -1.48E-04
12 OT DIIS 0.15E+00 1.4 0.00000277 -3799.9713073396 -4.30E-05
13 OT DIIS 0.15E+00 1.4 0.00000175 -3799.9713197131 -1.24E-05
14 OT DIIS 0.15E+00 1.4 0.00000118 -3799.9713241492 -4.44E-06
15 OT DIIS 0.15E+00 1.4 0.00000086 -3799.9713259784 -1.83E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999040 0.0000000960
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000953
Total charge density g-space grids: 0.0000000953
Overlap energy of the core charge distribution: 0.00001383362282
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.59193915961532
Hartree energy: 4107.97214532336875
Exchange-correlation energy: -928.06133991298623
Total energy: -3799.97132597835662
outer SCF iter = 1 RMS gradient = 0.86E-06 energy = -3799.9713259784
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.971325978356617
MD| ***************************************************************************
MD| Step number 24212
MD| Time [fs] 12106.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.566868 22.649740
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997132598E+04 -0.380000054451E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00236562 -3794.7647550977 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00136917 -3797.7474489125 -2.98E+00
3 OT DIIS 0.15E+00 1.4 0.00054845 -3799.3822483628 -1.63E+00
4 OT DIIS 0.15E+00 1.4 0.00030475 -3799.7318399964 -3.50E-01
5 OT DIIS 0.15E+00 1.4 0.00017719 -3799.8727202872 -1.41E-01
6 OT DIIS 0.15E+00 1.4 0.00009415 -3799.9306976822 -5.80E-02
7 OT DIIS 0.15E+00 1.4 0.00005240 -3799.9465125804 -1.58E-02
8 OT DIIS 0.15E+00 1.4 0.00002757 -3799.9515979759 -5.09E-03
9 OT DIIS 0.15E+00 1.4 0.00001457 -3799.9530192159 -1.42E-03
10 OT DIIS 0.15E+00 1.4 0.00000916 -3799.9533653403 -3.46E-04
11 OT DIIS 0.15E+00 1.4 0.00000503 -3799.9535275656 -1.62E-04
12 OT DIIS 0.15E+00 1.4 0.00000342 -3799.9535685446 -4.10E-05
13 OT DIIS 0.15E+00 1.4 0.00000215 -3799.9535904401 -2.19E-05
14 OT DIIS 0.15E+00 1.4 0.00000150 -3799.9535982208 -7.78E-06
15 OT DIIS 0.15E+00 1.4 0.00000115 -3799.9536017877 -3.57E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1779.9999998511 0.0000001489
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001483
Total charge density g-space grids: 0.0000001483
Overlap energy of the core charge distribution: 0.00001541187758
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.87423238117935
Hartree energy: 4106.34111527012737
Exchange-correlation energy: -928.69488046892525
Total energy: -3799.95360178771989
outer SCF iter = 1 RMS gradient = 0.11E-05 energy = -3799.9536017877
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.1 0.00000084 -3799.9536044266 -2.64E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1779.9999998511 0.0000001489
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001483
Total charge density g-space grids: 0.0000001483
Overlap energy of the core charge distribution: 0.00001541187758
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.87504222985535
Hartree energy: 4106.34045520295058
Exchange-correlation energy: -928.69503288927069
Total energy: -3799.95360442656602
outer SCF iter = 2 RMS gradient = 0.84E-06 energy = -3799.9536044266
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.953604426566017
MD| ***************************************************************************
MD| Step number 24220
MD| Time [fs] 12110.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 27.467438 22.651160
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379995360443E+04 -0.380000053068E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00225973 -3795.3004419316 -3.80E+03
2 OT DIIS 0.15E+00 1.3 0.00129732 -3798.0143290531 -2.71E+00
3 OT DIIS 0.15E+00 1.4 0.00051556 -3799.4667913230 -1.45E+00
4 OT DIIS 0.15E+00 1.4 0.00028738 -3799.7731835025 -3.06E-01
5 OT DIIS 0.15E+00 1.4 0.00016647 -3799.8987911438 -1.26E-01
6 OT DIIS 0.15E+00 2.1 0.00008735 -3799.9499825684 -5.12E-02
7 OT DIIS 0.15E+00 2.1 0.00004868 -3799.9634087418 -1.34E-02
8 OT DIIS 0.15E+00 1.4 0.00002557 -3799.9677566274 -4.35E-03
9 OT DIIS 0.15E+00 1.4 0.00001310 -3799.9689851834 -1.23E-03
10 OT DIIS 0.15E+00 1.4 0.00000831 -3799.9692531048 -2.68E-04
11 OT DIIS 0.15E+00 1.4 0.00000456 -3799.9693811484 -1.28E-04
12 OT DIIS 0.15E+00 1.4 0.00000254 -3799.9694204585 -3.93E-05
13 OT DIIS 0.15E+00 1.4 0.00000165 -3799.9694306869 -1.02E-05
14 OT DIIS 0.15E+00 1.4 0.00000111 -3799.9694346722 -3.99E-06
15 OT DIIS 0.15E+00 1.4 0.00000079 -3799.9694364085 -1.74E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001181 -0.0000001181
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001187
Total charge density g-space grids: -0.0000001187
Overlap energy of the core charge distribution: 0.00001261350318
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.18595814102218
Hartree energy: 4106.81564815763886
Exchange-correlation energy: -928.49697093868065
Total energy: -3799.96943640849349
outer SCF iter = 1 RMS gradient = 0.79E-06 energy = -3799.9694364085
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.969436408493493
MD| ***************************************************************************
MD| Step number 24228
MD| Time [fs] 12114.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.440345 22.651686
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379996943641E+04 -0.380000052153E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00232718 -3794.9753786118 -3.79E+03
2 OT DIIS 0.15E+00 1.3 0.00134402 -3797.8585919152 -2.88E+00
3 OT DIIS 0.15E+00 1.4 0.00053606 -3799.4291675176 -1.57E+00
4 OT DIIS 0.15E+00 1.4 0.00030042 -3799.7595137939 -3.30E-01
5 OT DIIS 0.15E+00 1.4 0.00017288 -3799.8976101451 -1.38E-01
6 OT DIIS 0.15E+00 1.4 0.00008910 -3799.9535790459 -5.60E-02
7 OT DIIS 0.15E+00 1.4 0.00004943 -3799.9676194636 -1.40E-02
8 OT DIIS 0.15E+00 1.4 0.00002614 -3799.9721015824 -4.48E-03
9 OT DIIS 0.15E+00 1.5 0.00001364 -3799.9733868991 -1.29E-03
10 OT DIIS 0.15E+00 1.4 0.00000739 -3799.9737362729 -3.49E-04
11 OT DIIS 0.15E+00 1.4 0.00000472 -3799.9738247623 -8.85E-05
12 OT DIIS 0.15E+00 1.4 0.00000275 -3799.9738669772 -4.22E-05
13 OT DIIS 0.15E+00 1.4 0.00000157 -3799.9738816123 -1.46E-05
14 OT DIIS 0.15E+00 1.4 0.00000104 -3799.9738859752 -4.36E-06
15 OT DIIS 0.15E+00 1.4 0.00000078 -3799.9738877574 -1.78E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000776 -0.0000000776
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000782
Total charge density g-space grids: -0.0000000782
Overlap energy of the core charge distribution: 0.00001174007442
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.14185429890313
Hartree energy: 4107.56358500766237
Exchange-correlation energy: -928.20525442204450
Total energy: -3799.97388775738318
outer SCF iter = 1 RMS gradient = 0.78E-06 energy = -3799.9738877574
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.973887757383181
MD| ***************************************************************************
MD| Step number 24236
MD| Time [fs] 12118.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.787327 22.652606
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997388776E+04 -0.380000051372E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00247383 -3794.3916267344 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142659 -3797.6499822279 -3.26E+00
3 OT DIIS 0.15E+00 1.4 0.00056532 -3799.4145248721 -1.76E+00
4 OT DIIS 0.15E+00 1.4 0.00031415 -3799.7819502080 -3.67E-01
5 OT DIIS 0.15E+00 1.4 0.00018328 -3799.9297513067 -1.48E-01
6 OT DIIS 0.15E+00 1.4 0.00009651 -3799.9912795659 -6.15E-02
7 OT DIIS 0.15E+00 1.4 0.00005408 -3800.0075777281 -1.63E-02
8 OT DIIS 0.15E+00 1.4 0.00002885 -3800.0128894408 -5.31E-03
9 OT DIIS 0.15E+00 1.4 0.00001534 -3800.0144253008 -1.54E-03
10 OT DIIS 0.15E+00 1.4 0.00000931 -3800.0148189374 -3.94E-04
11 OT DIIS 0.15E+00 1.4 0.00000519 -3800.0149801783 -1.61E-04
12 OT DIIS 0.15E+00 1.4 0.00000296 -3800.0150315127 -5.13E-05
13 OT DIIS 0.15E+00 1.4 0.00000205 -3800.0150445824 -1.31E-05
14 OT DIIS 0.15E+00 1.4 0.00000132 -3800.0150516603 -7.08E-06
15 OT DIIS 0.15E+00 1.4 0.00000092 -3800.0150544629 -2.80E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001423 -0.0000001423
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001430
Total charge density g-space grids: -0.0000001430
Overlap energy of the core charge distribution: 0.00001345703720
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.94015687080082
Hartree energy: 4106.97366912279540
Exchange-correlation energy: -928.45480953159915
Total energy: -3800.01505446294459
outer SCF iter = 1 RMS gradient = 0.92E-06 energy = -3800.0150544629
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.015054462944590
MD| ***************************************************************************
MD| Step number 24244
MD| Time [fs] 12122.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.639059 22.652895
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001505446E+04 -0.380000051798E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00248585 -3794.3500203090 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00143446 -3797.6409226968 -3.29E+00
3 OT DIIS 0.15E+00 1.4 0.00056984 -3799.4267939499 -1.79E+00
4 OT DIIS 0.15E+00 1.4 0.00031762 -3799.8015873459 -3.75E-01
5 OT DIIS 0.15E+00 1.4 0.00018591 -3799.9533038996 -1.52E-01
6 OT DIIS 0.15E+00 1.4 0.00009773 -3800.0172016477 -6.39E-02
7 OT DIIS 0.15E+00 1.4 0.00005363 -3800.0342477724 -1.70E-02
8 OT DIIS 0.15E+00 1.4 0.00002793 -3800.0395476527 -5.30E-03
9 OT DIIS 0.15E+00 1.4 0.00001442 -3800.0410075611 -1.46E-03
10 OT DIIS 0.15E+00 1.4 0.00000915 -3800.0413331563 -3.26E-04
11 OT DIIS 0.15E+00 1.4 0.00000496 -3800.0414901388 -1.57E-04
12 OT DIIS 0.15E+00 1.4 0.00000295 -3800.0415341309 -4.40E-05
13 OT DIIS 0.15E+00 1.4 0.00000182 -3800.0415484972 -1.44E-05
14 OT DIIS 0.15E+00 1.4 0.00000121 -3800.0415532577 -4.76E-06
15 OT DIIS 0.15E+00 1.4 0.00000088 -3800.0415551280 -1.87E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001148 -0.0000001148
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001154
Total charge density g-space grids: -0.0000001154
Overlap energy of the core charge distribution: 0.00001185021534
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.80892469978426
Hartree energy: 4107.77194095849154
Exchange-correlation energy: -928.14834825454250
Total energy: -3800.04155512802936
outer SCF iter = 1 RMS gradient = 0.88E-06 energy = -3800.0415551280
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.041555128029358
MD| ***************************************************************************
MD| Step number 24252
MD| Time [fs] 12126.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.297560 22.653667
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004155513E+04 -0.380000052996E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00236279 -3794.8666260554 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00136335 -3797.8392341354 -2.97E+00
3 OT DIIS 0.15E+00 1.4 0.00054307 -3799.4534080216 -1.61E+00
4 OT DIIS 0.15E+00 1.4 0.00030241 -3799.7940036763 -3.41E-01
5 OT DIIS 0.15E+00 1.4 0.00017735 -3799.9311016810 -1.37E-01
6 OT DIIS 0.15E+00 1.4 0.00009334 -3799.9894068363 -5.83E-02
7 OT DIIS 0.15E+00 1.4 0.00005173 -3800.0049150166 -1.55E-02
8 OT DIIS 0.15E+00 1.4 0.00002734 -3800.0098350162 -4.92E-03
9 OT DIIS 0.15E+00 1.4 0.00001444 -3800.0112186638 -1.38E-03
10 OT DIIS 0.15E+00 1.4 0.00000881 -3800.0115629169 -3.44E-04
11 OT DIIS 0.15E+00 1.4 0.00000475 -3800.0117084782 -1.46E-04
12 OT DIIS 0.15E+00 1.4 0.00000291 -3800.0117474993 -3.90E-05
13 OT DIIS 0.15E+00 1.4 0.00000187 -3800.0117609138 -1.34E-05
14 OT DIIS 0.15E+00 1.4 0.00000124 -3800.0117659600 -5.05E-06
15 OT DIIS 0.15E+00 1.4 0.00000086 -3800.0117681241 -2.16E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999775 0.0000000225
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000219
Total charge density g-space grids: 0.0000000219
Overlap energy of the core charge distribution: 0.00001055307137
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.45972718653320
Hartree energy: 4107.31406071688798
Exchange-correlation energy: -928.31148219862609
Total energy: -3800.01176812411222
outer SCF iter = 1 RMS gradient = 0.86E-06 energy = -3800.0117681241
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.011768124112223
MD| ***************************************************************************
MD| Step number 24260
MD| Time [fs] 12130.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.581717 22.653937
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001176812E+04 -0.380000053323E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00222488 -3795.4539556642 -3.80E+03
2 OT DIIS 0.15E+00 1.3 0.00128184 -3798.0882767327 -2.63E+00
3 OT DIIS 0.15E+00 1.4 0.00050950 -3799.5125468054 -1.42E+00
4 OT DIIS 0.15E+00 1.4 0.00028298 -3799.8132222254 -3.01E-01
5 OT DIIS 0.15E+00 1.4 0.00016325 -3799.9359037095 -1.23E-01
6 OT DIIS 0.15E+00 1.4 0.00008661 -3799.9851255117 -4.92E-02
7 OT DIIS 0.15E+00 1.4 0.00004836 -3799.9984507189 -1.33E-02
8 OT DIIS 0.15E+00 1.4 0.00002542 -3800.0027740924 -4.32E-03
9 OT DIIS 0.15E+00 1.4 0.00001313 -3800.0039906555 -1.22E-03
10 OT DIIS 0.15E+00 1.4 0.00000832 -3800.0042628458 -2.72E-04
11 OT DIIS 0.15E+00 1.4 0.00000456 -3800.0043932711 -1.30E-04
12 OT DIIS 0.15E+00 1.4 0.00000279 -3800.0044304919 -3.72E-05
13 OT DIIS 0.15E+00 1.4 0.00000184 -3800.0044430957 -1.26E-05
14 OT DIIS 0.15E+00 1.4 0.00000121 -3800.0044486125 -5.52E-06
15 OT DIIS 0.15E+00 1.4 0.00000091 -3800.0044506861 -2.07E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000926 -0.0000000926
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000932
Total charge density g-space grids: -0.0000000932
Overlap energy of the core charge distribution: 0.00001160307068
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.49380858529139
Hartree energy: 4107.28676726430240
Exchange-correlation energy: -928.31095375679524
Total energy: -3800.00445068610770
outer SCF iter = 1 RMS gradient = 0.91E-06 energy = -3800.0044506861
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.004450686107702
MD| ***************************************************************************
MD| Step number 24268
MD| Time [fs] 12134.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.739001 22.654543
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000445069E+04 -0.380000053437E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00224357 -3795.3538557437 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00129387 -3798.0325890869 -2.68E+00
3 OT DIIS 0.15E+00 1.4 0.00051628 -3799.4860254501 -1.45E+00
4 OT DIIS 0.15E+00 1.4 0.00028733 -3799.7939055018 -3.08E-01
5 OT DIIS 0.15E+00 1.4 0.00016613 -3799.9197258864 -1.26E-01
6 OT DIIS 0.15E+00 1.4 0.00008616 -3799.9713421053 -5.16E-02
7 OT DIIS 0.15E+00 1.4 0.00004730 -3799.9845639778 -1.32E-02
8 OT DIIS 0.15E+00 1.4 0.00002487 -3799.9886630797 -4.10E-03
9 OT DIIS 0.15E+00 1.4 0.00001286 -3799.9898189044 -1.16E-03
10 OT DIIS 0.15E+00 1.4 0.00000773 -3799.9900962572 -2.77E-04
11 OT DIIS 0.15E+00 1.4 0.00000433 -3799.9902041460 -1.08E-04
12 OT DIIS 0.15E+00 1.4 0.00000282 -3799.9902348135 -3.07E-05
13 OT DIIS 0.15E+00 1.4 0.00000144 -3799.9902506057 -1.58E-05
14 OT DIIS 0.15E+00 1.4 0.00000098 -3799.9902536786 -3.07E-06
*** SCF run converged in 14 steps ***
Electronic density on regular grids: -1780.0000000181 -0.0000000181
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000187
Total charge density g-space grids: -0.0000000187
Overlap energy of the core charge distribution: 0.00001287211755
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.65923926570440
Hartree energy: 4107.17715646524630
Exchange-correlation energy: -928.35257789971456
Total energy: -3799.99025367862578
outer SCF iter = 1 RMS gradient = 0.98E-06 energy = -3799.9902536786
outer SCF loop converged in 1 iterations or 14 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.990253678625777
MD| ***************************************************************************
MD| Step number 24276
MD| Time [fs] 12138.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 22.153320 22.654398
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999025368E+04 -0.380000053139E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00237130 -3794.8150223066 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00136750 -3797.8093544497 -2.99E+00
3 OT DIIS 0.15E+00 1.4 0.00054125 -3799.4312119728 -1.62E+00
4 OT DIIS 0.15E+00 1.4 0.00030085 -3799.7689421412 -3.38E-01
5 OT DIIS 0.15E+00 1.4 0.00017674 -3799.9042758673 -1.35E-01
6 OT DIIS 0.15E+00 1.4 0.00009284 -3799.9620365530 -5.78E-02
7 OT DIIS 0.15E+00 1.4 0.00005110 -3799.9773590489 -1.53E-02
8 OT DIIS 0.15E+00 1.4 0.00002679 -3799.9821488570 -4.79E-03
9 OT DIIS 0.15E+00 1.4 0.00001384 -3799.9834883939 -1.34E-03
10 OT DIIS 0.15E+00 1.4 0.00000875 -3799.9837890958 -3.01E-04
11 OT DIIS 0.15E+00 1.4 0.00000480 -3799.9839318491 -1.43E-04
12 OT DIIS 0.15E+00 1.4 0.00000273 -3799.9839748026 -4.30E-05
13 OT DIIS 0.15E+00 1.4 0.00000175 -3799.9839868978 -1.21E-05
14 OT DIIS 0.15E+00 1.4 0.00000118 -3799.9839913713 -4.47E-06
15 OT DIIS 0.15E+00 1.4 0.00000084 -3799.9839933083 -1.94E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999711 0.0000000289
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000282
Total charge density g-space grids: 0.0000000282
Overlap energy of the core charge distribution: 0.00001249999924
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.55451157025436
Hartree energy: 4107.27111042803881
Exchange-correlation energy: -928.33554342459047
Total energy: -3799.98399330827669
outer SCF iter = 1 RMS gradient = 0.84E-06 energy = -3799.9839933083
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.983993308276695
MD| ***************************************************************************
MD| Step number 24284
MD| Time [fs] 12142.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.868198 22.654749
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998399331E+04 -0.380000052661E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00242740 -3794.5851438058 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140061 -3797.7228468319 -3.14E+00
3 OT DIIS 0.15E+00 1.4 0.00055481 -3799.4257717536 -1.70E+00
4 OT DIIS 0.15E+00 1.4 0.00031031 -3799.7807981101 -3.55E-01
5 OT DIIS 0.15E+00 1.4 0.00018031 -3799.9275754641 -1.47E-01
6 OT DIIS 0.15E+00 1.4 0.00009483 -3799.9879807398 -6.04E-02
7 OT DIIS 0.15E+00 1.4 0.00005229 -3800.0040213247 -1.60E-02
8 OT DIIS 0.15E+00 1.4 0.00002727 -3800.0090506695 -5.03E-03
9 OT DIIS 0.15E+00 1.4 0.00001410 -3800.0104394662 -1.39E-03
10 OT DIIS 0.15E+00 1.4 0.00000892 -3800.0107530288 -3.14E-04
11 OT DIIS 0.15E+00 1.4 0.00000483 -3800.0109037659 -1.51E-04
12 OT DIIS 0.15E+00 1.4 0.00000317 -3800.0109415907 -3.78E-05
13 OT DIIS 0.15E+00 1.4 0.00000187 -3800.0109600542 -1.85E-05
14 OT DIIS 0.15E+00 1.4 0.00000129 -3800.0109654083 -5.35E-06
15 OT DIIS 0.15E+00 1.4 0.00000099 -3800.0109677471 -2.34E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999287 0.0000000713
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000707
Total charge density g-space grids: 0.0000000707
Overlap energy of the core charge distribution: 0.00001155342740
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.63827343544563
Hartree energy: 4107.19651530890405
Exchange-correlation energy: -928.37168366293145
Total energy: -3800.01096774713233
outer SCF iter = 1 RMS gradient = 0.99E-06 energy = -3800.0109677471
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.010967747132327
MD| ***************************************************************************
MD| Step number 24292
MD| Time [fs] 12146.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.707454 22.655053
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001096775E+04 -0.380000052962E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00238500 -3794.7434528365 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137675 -3797.7729168128 -3.03E+00
3 OT DIIS 0.15E+00 1.4 0.00054615 -3799.4190702165 -1.65E+00
4 OT DIIS 0.15E+00 1.4 0.00030523 -3799.7624562551 -3.43E-01
5 OT DIIS 0.15E+00 1.4 0.00017819 -3799.9028462325 -1.40E-01
6 OT DIIS 0.15E+00 1.4 0.00009289 -3799.9619839645 -5.91E-02
7 OT DIIS 0.15E+00 1.4 0.00005109 -3799.9773299740 -1.53E-02
8 OT DIIS 0.15E+00 1.4 0.00002690 -3799.9821109636 -4.78E-03
9 OT DIIS 0.15E+00 1.4 0.00001393 -3799.9834636963 -1.35E-03
10 OT DIIS 0.15E+00 1.4 0.00000873 -3799.9837720240 -3.08E-04
11 OT DIIS 0.15E+00 1.4 0.00000467 -3799.9839151671 -1.43E-04
12 OT DIIS 0.15E+00 1.4 0.00000293 -3799.9839514936 -3.63E-05
13 OT DIIS 0.15E+00 1.4 0.00000177 -3799.9839660235 -1.45E-05
14 OT DIIS 0.15E+00 1.4 0.00000118 -3799.9839704226 -4.40E-06
15 OT DIIS 0.15E+00 1.4 0.00000085 -3799.9839722563 -1.83E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001494 -0.0000001494
Core density on regular grids: 1779.9999999993 -0.0000000007
Total charge density on r-space grids: -0.0000001501
Total charge density g-space grids: -0.0000001501
Overlap energy of the core charge distribution: 0.00001233626503
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.69941481546812
Hartree energy: 4107.15976325034535
Exchange-correlation energy: -928.36907827642403
Total energy: -3799.98397225632471
outer SCF iter = 1 RMS gradient = 0.85E-06 energy = -3799.9839722563
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.983972256324705
MD| ***************************************************************************
MD| Step number 24300
MD| Time [fs] 12150.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.311158 22.655530
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998397226E+04 -0.380000052485E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00232805 -3795.0013062659 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00134304 -3797.8871794647 -2.89E+00
3 OT DIIS 0.15E+00 1.4 0.00053207 -3799.4527031770 -1.57E+00
4 OT DIIS 0.15E+00 1.4 0.00029720 -3799.7788963224 -3.26E-01
5 OT DIIS 0.15E+00 1.4 0.00017114 -3799.9136247677 -1.35E-01
6 OT DIIS 0.15E+00 1.5 0.00008937 -3799.9677191271 -5.41E-02
7 OT DIIS 0.15E+00 1.4 0.00004968 -3799.9817109725 -1.40E-02
8 OT DIIS 0.15E+00 1.4 0.00002622 -3799.9861934420 -4.48E-03
9 OT DIIS 0.15E+00 1.4 0.00001353 -3799.9874746958 -1.28E-03
10 OT DIIS 0.15E+00 1.4 0.00000844 -3799.9877652442 -2.91E-04
11 OT DIIS 0.15E+00 1.4 0.00000453 -3799.9878983844 -1.33E-04
12 OT DIIS 0.15E+00 1.4 0.00000282 -3799.9879329087 -3.45E-05
13 OT DIIS 0.15E+00 1.4 0.00000177 -3799.9879458560 -1.29E-05
14 OT DIIS 0.15E+00 1.4 0.00000114 -3799.9879506083 -4.75E-06
15 OT DIIS 0.15E+00 1.4 0.00000082 -3799.9879523218 -1.71E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999763 0.0000000237
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000230
Total charge density g-space grids: 0.0000000230
Overlap energy of the core charge distribution: 0.00001457772887
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.93554545327152
Hartree energy: 4106.97964279501321
Exchange-correlation energy: -928.42907076588176
Total energy: -3799.98795232184693
outer SCF iter = 1 RMS gradient = 0.82E-06 energy = -3799.9879523218
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.987952321846933
MD| ***************************************************************************
MD| Step number 24308
MD| Time [fs] 12154.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.526888 22.656067
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998795232E+04 -0.380000052124E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00233032 -3795.0065000088 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00134488 -3797.8981823256 -2.89E+00
3 OT DIIS 0.15E+00 1.4 0.00053304 -3799.4681629773 -1.57E+00
4 OT DIIS 0.15E+00 1.4 0.00029785 -3799.7943856431 -3.26E-01
5 OT DIIS 0.15E+00 1.4 0.00017340 -3799.9282921893 -1.34E-01
6 OT DIIS 0.15E+00 1.4 0.00008970 -3799.9843462262 -5.61E-02
7 OT DIIS 0.15E+00 1.4 0.00004960 -3799.9985571736 -1.42E-02
8 OT DIIS 0.15E+00 1.4 0.00002637 -3800.0030326402 -4.48E-03
9 OT DIIS 0.15E+00 1.4 0.00001379 -3800.0043304457 -1.30E-03
10 OT DIIS 0.15E+00 1.4 0.00000858 -3800.0046392298 -3.09E-04
11 OT DIIS 0.15E+00 1.4 0.00000465 -3800.0047789120 -1.40E-04
12 OT DIIS 0.15E+00 1.4 0.00000306 -3800.0048138513 -3.49E-05
13 OT DIIS 0.15E+00 1.4 0.00000186 -3800.0048306969 -1.68E-05
14 OT DIIS 0.15E+00 1.4 0.00000129 -3800.0048359052 -5.21E-06
15 OT DIIS 0.15E+00 1.4 0.00000095 -3800.0048383466 -2.44E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999996673 0.0000003327
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000003321
Total charge density g-space grids: 0.0000003321
Overlap energy of the core charge distribution: 0.00001328344748
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.11313697779224
Hartree energy: 4106.84044052372155
Exchange-correlation energy: -928.48434474955866
Total energy: -3800.00483834657643
outer SCF iter = 1 RMS gradient = 0.95E-06 energy = -3800.0048383466
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.004838346576435
MD| ***************************************************************************
MD| Step number 24316
MD| Time [fs] 12158.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.354606 22.656841
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000483835E+04 -0.380000052248E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00234476 -3794.9092185936 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00135660 -3797.8399653392 -2.93E+00
3 OT DIIS 0.15E+00 1.4 0.00053842 -3799.4425019325 -1.60E+00
4 OT DIIS 0.15E+00 1.4 0.00030051 -3799.7768592474 -3.34E-01
5 OT DIIS 0.15E+00 1.4 0.00017506 -3799.9134331000 -1.37E-01
6 OT DIIS 0.15E+00 1.4 0.00009269 -3799.9698931473 -5.65E-02
7 OT DIIS 0.15E+00 1.4 0.00005150 -3799.9851652833 -1.53E-02
8 OT DIIS 0.15E+00 1.4 0.00002686 -3799.9900522032 -4.89E-03
9 OT DIIS 0.15E+00 1.4 0.00001387 -3799.9913989128 -1.35E-03
10 OT DIIS 0.15E+00 1.4 0.00000875 -3799.9917015426 -3.03E-04
11 OT DIIS 0.15E+00 1.4 0.00000472 -3799.9918455511 -1.44E-04
12 OT DIIS 0.15E+00 1.4 0.00000289 -3799.9918841640 -3.86E-05
13 OT DIIS 0.15E+00 1.4 0.00000183 -3799.9918978063 -1.36E-05
14 OT DIIS 0.15E+00 1.4 0.00000118 -3799.9919028863 -5.08E-06
15 OT DIIS 0.15E+00 1.4 0.00000087 -3799.9919046752 -1.79E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998488 0.0000001512
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001505
Total charge density g-space grids: 0.0000001505
Overlap energy of the core charge distribution: 0.00001173321991
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.31114050668521
Hartree energy: 4107.43218441615136
Exchange-correlation energy: -928.26115694928853
Total energy: -3799.99190467521021
outer SCF iter = 1 RMS gradient = 0.87E-06 energy = -3799.9919046752
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.991904675210208
MD| ***************************************************************************
MD| Step number 24324
MD| Time [fs] 12162.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.460066 22.657070
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999190468E+04 -0.380000052001E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00230089 -3795.1173523211 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00132783 -3797.9360654142 -2.82E+00
3 OT DIIS 0.15E+00 1.4 0.00052875 -3799.4670375963 -1.53E+00
4 OT DIIS 0.15E+00 1.4 0.00029610 -3799.7892074636 -3.22E-01
5 OT DIIS 0.15E+00 1.4 0.00017208 -3799.9226587536 -1.33E-01
6 OT DIIS 0.15E+00 1.4 0.00009033 -3799.9777236729 -5.51E-02
7 OT DIIS 0.15E+00 1.4 0.00004988 -3799.9922585655 -1.45E-02
8 OT DIIS 0.15E+00 1.4 0.00002600 -3799.9968242391 -4.57E-03
9 OT DIIS 0.15E+00 1.4 0.00001349 -3799.9980784096 -1.25E-03
10 OT DIIS 0.15E+00 1.4 0.00000845 -3799.9983677104 -2.89E-04
11 OT DIIS 0.15E+00 1.4 0.00000455 -3799.9985024207 -1.35E-04
12 OT DIIS 0.15E+00 1.4 0.00000297 -3799.9985358191 -3.34E-05
13 OT DIIS 0.15E+00 1.4 0.00000173 -3799.9985515193 -1.57E-05
14 OT DIIS 0.15E+00 1.4 0.00000115 -3799.9985559552 -4.44E-06
15 OT DIIS 0.15E+00 1.4 0.00000084 -3799.9985576761 -1.72E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999338 0.0000000662
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000656
Total charge density g-space grids: 0.0000000656
Overlap energy of the core charge distribution: 0.00001338754625
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.18985456244081
Hartree energy: 4106.79182291578763
Exchange-correlation energy: -928.50616415990498
Total energy: -3799.99855767610916
outer SCF iter = 1 RMS gradient = 0.84E-06 energy = -3799.9985576761
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.998557676109158
MD| ***************************************************************************
MD| Step number 24332
MD| Time [fs] 12166.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.481739 22.657591
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999855768E+04 -0.380000051945E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00227186 -3795.2313995335 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00130952 -3797.9790488507 -2.75E+00
3 OT DIIS 0.15E+00 1.4 0.00051807 -3799.4652464037 -1.49E+00
4 OT DIIS 0.15E+00 1.4 0.00028865 -3799.7741194398 -3.09E-01
5 OT DIIS 0.15E+00 1.4 0.00016815 -3799.8997829708 -1.26E-01
6 OT DIIS 0.15E+00 1.4 0.00008854 -3799.9518973219 -5.21E-02
7 OT DIIS 0.15E+00 1.4 0.00004895 -3799.9658153251 -1.39E-02
8 OT DIIS 0.15E+00 1.4 0.00002578 -3799.9702165703 -4.40E-03
9 OT DIIS 0.15E+00 1.4 0.00001343 -3799.9714708058 -1.25E-03
10 OT DIIS 0.15E+00 1.4 0.00000868 -3799.9717538509 -2.83E-04
11 OT DIIS 0.15E+00 1.4 0.00000491 -3799.9718978939 -1.44E-04
12 OT DIIS 0.15E+00 1.4 0.00000305 -3799.9719432942 -4.54E-05
13 OT DIIS 0.15E+00 1.4 0.00000209 -3799.9719595989 -1.63E-05
14 OT DIIS 0.15E+00 1.4 0.00000149 -3799.9719671256 -7.53E-06
15 OT DIIS 0.15E+00 1.4 0.00000115 -3799.9719707077 -3.58E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1779.9999999111 0.0000000889
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000883
Total charge density g-space grids: 0.0000000883
Overlap energy of the core charge distribution: 0.00001386563391
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.07813197633322
Hartree energy: 4106.86769212850777
Exchange-correlation energy: -928.44372429616510
Total energy: -3799.97197070766742
outer SCF iter = 1 RMS gradient = 0.12E-05 energy = -3799.9719707077
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.1 0.00000082 -3799.9719736055 -2.90E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1779.9999999111 0.0000000889
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000883
Total charge density g-space grids: 0.0000000883
Overlap energy of the core charge distribution: 0.00001386563391
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.07825874410946
Hartree energy: 4106.86757178577955
Exchange-correlation energy: -928.44373361906889
Total energy: -3799.97197360552354
outer SCF iter = 2 RMS gradient = 0.82E-06 energy = -3799.9719736055
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.971973605523544
MD| ***************************************************************************
MD| Step number 24340
MD| Time [fs] 12170.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.587085 22.658425
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997197361E+04 -0.380000051133E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00235996 -3794.8531052153 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00136396 -3797.8205917024 -2.97E+00
3 OT DIIS 0.15E+00 1.4 0.00053956 -3799.4390697660 -1.62E+00
4 OT DIIS 0.15E+00 1.4 0.00030089 -3799.7749389915 -3.36E-01
5 OT DIIS 0.15E+00 1.4 0.00017239 -3799.9140718607 -1.39E-01
6 OT DIIS 0.15E+00 1.4 0.00008985 -3799.9692212277 -5.51E-02
7 OT DIIS 0.15E+00 1.4 0.00004988 -3799.9834458323 -1.42E-02
8 OT DIIS 0.15E+00 1.4 0.00002623 -3799.9879988437 -4.55E-03
9 OT DIIS 0.15E+00 1.4 0.00001357 -3799.9892914675 -1.29E-03
10 OT DIIS 0.15E+00 1.4 0.00000850 -3799.9895868054 -2.95E-04
11 OT DIIS 0.15E+00 1.4 0.00000455 -3799.9897238308 -1.37E-04
12 OT DIIS 0.15E+00 1.4 0.00000305 -3799.9897558174 -3.20E-05
13 OT DIIS 0.15E+00 1.4 0.00000165 -3799.9897736201 -1.78E-05
14 OT DIIS 0.15E+00 1.4 0.00000111 -3799.9897776946 -4.07E-06
15 OT DIIS 0.15E+00 1.4 0.00000082 -3799.9897793621 -1.67E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999096 0.0000000904
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000898
Total charge density g-space grids: 0.0000000898
Overlap energy of the core charge distribution: 0.00001222782419
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.07220162712292
Hartree energy: 4106.84271205963887
Exchange-correlation energy: -928.43062089468049
Total energy: -3799.98977936207348
outer SCF iter = 1 RMS gradient = 0.82E-06 energy = -3799.9897793621
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.989779362073477
MD| ***************************************************************************
MD| Step number 24348
MD| Time [fs] 12174.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.382686 22.658915
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998977936E+04 -0.380000050828E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00242401 -3794.6263251028 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140183 -3797.7589151782 -3.13E+00
3 OT DIIS 0.15E+00 1.4 0.00055350 -3799.4675957058 -1.71E+00
4 OT DIIS 0.15E+00 1.4 0.00030960 -3799.8190293428 -3.51E-01
5 OT DIIS 0.15E+00 1.4 0.00018349 -3799.9608405318 -1.42E-01
6 OT DIIS 0.15E+00 1.4 0.00009594 -3800.0231308729 -6.23E-02
7 OT DIIS 0.15E+00 1.4 0.00005250 -3800.0395797384 -1.64E-02
8 OT DIIS 0.15E+00 1.4 0.00002741 -3800.0446677799 -5.09E-03
9 OT DIIS 0.15E+00 1.4 0.00001422 -3800.0460800357 -1.41E-03
10 OT DIIS 0.15E+00 1.4 0.00000908 -3800.0463978150 -3.18E-04
11 OT DIIS 0.15E+00 1.4 0.00000495 -3800.0465533644 -1.56E-04
12 OT DIIS 0.15E+00 1.4 0.00000284 -3800.0465992211 -4.59E-05
13 OT DIIS 0.15E+00 1.4 0.00000177 -3800.0466127806 -1.36E-05
14 OT DIIS 0.15E+00 1.4 0.00000123 -3800.0466172876 -4.51E-06
15 OT DIIS 0.15E+00 1.4 0.00000089 -3800.0466194061 -2.12E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000743 -0.0000000743
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000749
Total charge density g-space grids: -0.0000000749
Overlap energy of the core charge distribution: 0.00001159987631
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.30144822185412
Hartree energy: 4106.63801616387536
Exchange-correlation energy: -928.51201100975140
Total energy: -3800.04661940612459
outer SCF iter = 1 RMS gradient = 0.89E-06 energy = -3800.0466194061
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.046619406124591
MD| ***************************************************************************
MD| Step number 24356
MD| Time [fs] 12178.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.753921 22.659225
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004661941E+04 -0.380000052135E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00233829 -3794.9791285833 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00135014 -3797.8915604750 -2.91E+00
3 OT DIIS 0.15E+00 1.4 0.00053287 -3799.4747048583 -1.58E+00
4 OT DIIS 0.15E+00 1.4 0.00029731 -3799.8010577845 -3.26E-01
5 OT DIIS 0.15E+00 1.4 0.00017136 -3799.9360239845 -1.35E-01
6 OT DIIS 0.15E+00 1.4 0.00009004 -3799.9902573481 -5.42E-02
7 OT DIIS 0.15E+00 1.4 0.00005016 -3800.0045638531 -1.43E-02
8 OT DIIS 0.15E+00 1.4 0.00002640 -3800.0091683266 -4.60E-03
9 OT DIIS 0.15E+00 1.4 0.00001372 -3800.0104746224 -1.31E-03
10 OT DIIS 0.15E+00 1.4 0.00000869 -3800.0107733318 -2.99E-04
11 OT DIIS 0.15E+00 1.4 0.00000473 -3800.0109169914 -1.44E-04
12 OT DIIS 0.15E+00 1.4 0.00000299 -3800.0109554612 -3.85E-05
13 OT DIIS 0.15E+00 1.4 0.00000193 -3800.0109704471 -1.50E-05
14 OT DIIS 0.15E+00 1.4 0.00000129 -3800.0109765068 -6.06E-06
15 OT DIIS 0.15E+00 1.4 0.00000097 -3800.0109788301 -2.32E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000901 -0.0000000901
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000907
Total charge density g-space grids: -0.0000000907
Overlap energy of the core charge distribution: 0.00001321222229
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.88649048153457
Hartree energy: 4106.97245533558089
Exchange-correlation energy: -928.39585347750744
Total energy: -3800.01097883014791
outer SCF iter = 1 RMS gradient = 0.97E-06 energy = -3800.0109788301
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.010978830147906
MD| ***************************************************************************
MD| Step number 24364
MD| Time [fs] 12182.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.597136 22.660055
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001097883E+04 -0.380000052430E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00221645 -3795.4937757224 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00127357 -3798.1050982842 -2.61E+00
3 OT DIIS 0.15E+00 1.4 0.00050381 -3799.5060037830 -1.40E+00
4 OT DIIS 0.15E+00 1.4 0.00028143 -3799.7964677791 -2.90E-01
5 OT DIIS 0.15E+00 1.4 0.00016258 -3799.9168086726 -1.20E-01
6 OT DIIS 0.15E+00 1.4 0.00008465 -3799.9658747641 -4.91E-02
7 OT DIIS 0.15E+00 1.4 0.00004694 -3799.9785113188 -1.26E-02
8 OT DIIS 0.15E+00 1.4 0.00002472 -3799.9825352088 -4.02E-03
9 OT DIIS 0.15E+00 1.4 0.00001274 -3799.9836807318 -1.15E-03
10 OT DIIS 0.15E+00 1.4 0.00000801 -3799.9839383176 -2.58E-04
11 OT DIIS 0.15E+00 1.4 0.00000431 -3799.9840590933 -1.21E-04
12 OT DIIS 0.15E+00 1.4 0.00000280 -3799.9840891535 -3.01E-05
13 OT DIIS 0.15E+00 1.4 0.00000163 -3799.9841031392 -1.40E-05
14 OT DIIS 0.15E+00 1.4 0.00000109 -3799.9841069979 -3.86E-06
15 OT DIIS 0.15E+00 1.4 0.00000079 -3799.9841085576 -1.56E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001317 -0.0000001317
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001323
Total charge density g-space grids: -0.0000001323
Overlap energy of the core charge distribution: 0.00001437397217
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.23945491260656
Hartree energy: 4106.74625555093189
Exchange-correlation energy: -928.49574901312599
Total energy: -3799.98410855759312
outer SCF iter = 1 RMS gradient = 0.79E-06 energy = -3799.9841085576
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.984108557593117
MD| ***************************************************************************
MD| Step number 24372
MD| Time [fs] 12186.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.685662 22.660345
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998410856E+04 -0.380000051967E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00224720 -3795.3416072407 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00129487 -3798.0294804148 -2.69E+00
3 OT DIIS 0.15E+00 1.4 0.00050955 -3799.4820402106 -1.45E+00
4 OT DIIS 0.15E+00 1.4 0.00028521 -3799.7793694303 -2.97E-01
5 OT DIIS 0.15E+00 1.4 0.00016535 -3799.9029127669 -1.24E-01
6 OT DIIS 0.15E+00 1.4 0.00008615 -3799.9537733356 -5.09E-02
7 OT DIIS 0.15E+00 1.4 0.00004788 -3799.9668969178 -1.31E-02
8 OT DIIS 0.15E+00 1.4 0.00002523 -3799.9710965864 -4.20E-03
9 OT DIIS 0.15E+00 1.4 0.00001301 -3799.9722935222 -1.20E-03
10 OT DIIS 0.15E+00 1.4 0.00000816 -3799.9725620717 -2.69E-04
11 OT DIIS 0.15E+00 1.4 0.00000437 -3799.9726877427 -1.26E-04
12 OT DIIS 0.15E+00 1.4 0.00000285 -3799.9727182608 -3.05E-05
13 OT DIIS 0.15E+00 1.4 0.00000165 -3799.9727326711 -1.44E-05
14 OT DIIS 0.15E+00 1.4 0.00000109 -3799.9727366713 -4.00E-06
15 OT DIIS 0.15E+00 1.4 0.00000080 -3799.9727382140 -1.54E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001315 -0.0000001315
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001321
Total charge density g-space grids: -0.0000001321
Overlap energy of the core charge distribution: 0.00001246327176
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.40172300647919
Hartree energy: 4106.63245435727549
Exchange-correlation energy: -928.53284365902562
Total energy: -3799.97273821397766
outer SCF iter = 1 RMS gradient = 0.80E-06 energy = -3799.9727382140
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.972738213977664
MD| ***************************************************************************
MD| Step number 24380
MD| Time [fs] 12190.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.072872 22.660742
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997273821E+04 -0.380000051185E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00239348 -3794.6927690693 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138488 -3797.7472168886 -3.05E+00
3 OT DIIS 0.15E+00 1.4 0.00054498 -3799.4164062556 -1.67E+00
4 OT DIIS 0.15E+00 1.4 0.00030631 -3799.7569963541 -3.41E-01
5 OT DIIS 0.15E+00 1.4 0.00017786 -3799.8997348422 -1.43E-01
6 OT DIIS 0.15E+00 1.4 0.00009222 -3799.9587827786 -5.90E-02
7 OT DIIS 0.15E+00 1.4 0.00005092 -3799.9738290995 -1.50E-02
8 OT DIIS 0.15E+00 1.4 0.00002684 -3799.9785543873 -4.73E-03
9 OT DIIS 0.15E+00 1.4 0.00001394 -3799.9798983664 -1.34E-03
10 OT DIIS 0.15E+00 1.4 0.00000870 -3799.9802101755 -3.12E-04
11 OT DIIS 0.15E+00 1.4 0.00000467 -3799.9803531366 -1.43E-04
12 OT DIIS 0.15E+00 1.4 0.00000306 -3799.9803882300 -3.51E-05
13 OT DIIS 0.15E+00 1.4 0.00000181 -3799.9804050293 -1.68E-05
14 OT DIIS 0.15E+00 1.4 0.00000124 -3799.9804098876 -4.86E-06
15 OT DIIS 0.15E+00 1.4 0.00000092 -3799.9804120559 -2.17E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000002144 -0.0000002144
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000002150
Total charge density g-space grids: -0.0000002150
Overlap energy of the core charge distribution: 0.00001263569889
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.30920024120951
Hartree energy: 4106.68673623080849
Exchange-correlation energy: -928.50227678164833
Total energy: -3799.98041205590926
outer SCF iter = 1 RMS gradient = 0.92E-06 energy = -3799.9804120559
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.980412055909255
MD| ***************************************************************************
MD| Step number 24388
MD| Time [fs] 12194.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.453383 22.660965
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998041206E+04 -0.380000050621E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00242809 -3794.5942326193 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140584 -3797.7395254992 -3.15E+00
3 OT DIIS 0.15E+00 1.4 0.00055126 -3799.4595409119 -1.72E+00
4 OT DIIS 0.15E+00 1.4 0.00030998 -3799.8067821435 -3.47E-01
5 OT DIIS 0.15E+00 1.4 0.00018507 -3799.9483538864 -1.42E-01
6 OT DIIS 0.15E+00 1.4 0.00009755 -3800.0117002261 -6.33E-02
7 OT DIIS 0.15E+00 1.4 0.00005337 -3800.0288015893 -1.71E-02
8 OT DIIS 0.15E+00 1.4 0.00002788 -3800.0340429845 -5.24E-03
9 OT DIIS 0.15E+00 1.4 0.00001442 -3800.0354948468 -1.45E-03
10 OT DIIS 0.15E+00 1.4 0.00000905 -3800.0358238270 -3.29E-04
11 OT DIIS 0.15E+00 1.4 0.00000489 -3800.0359760973 -1.52E-04
12 OT DIIS 0.15E+00 1.4 0.00000281 -3800.0360194378 -4.33E-05
13 OT DIIS 0.15E+00 1.4 0.00000174 -3800.0360322528 -1.28E-05
14 OT DIIS 0.15E+00 1.4 0.00000115 -3800.0360365944 -4.34E-06
15 OT DIIS 0.15E+00 1.4 0.00000083 -3800.0360382699 -1.68E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001697 -0.0000001697
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001704
Total charge density g-space grids: -0.0000001704
Overlap energy of the core charge distribution: 0.00001384941541
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.52017619433173
Hartree energy: 4107.21680202952666
Exchange-correlation energy: -928.29894596123268
Total energy: -3800.03603826993640
outer SCF iter = 1 RMS gradient = 0.83E-06 energy = -3800.0360382699
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.036038269936398
MD| ***************************************************************************
MD| Step number 24396
MD| Time [fs] 12198.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.200997 22.661396
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003603827E+04 -0.380000051616E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00230699 -3795.0779647037 -3.80E+03
2 OT DIIS 0.15E+00 1.3 0.00133689 -3797.9165853156 -2.84E+00
3 OT DIIS 0.15E+00 1.4 0.00052884 -3799.4760731967 -1.56E+00
4 OT DIIS 0.15E+00 1.4 0.00029635 -3799.7985474505 -3.22E-01
5 OT DIIS 0.15E+00 1.4 0.00017008 -3799.9339211496 -1.35E-01
6 OT DIIS 0.15E+00 1.4 0.00008911 -3799.9877571458 -5.38E-02
7 OT DIIS 0.15E+00 1.4 0.00004932 -3800.0018405911 -1.41E-02
8 OT DIIS 0.15E+00 1.4 0.00002611 -3800.0062743100 -4.43E-03
9 OT DIIS 0.15E+00 1.4 0.00001364 -3800.0075480886 -1.27E-03
10 OT DIIS 0.15E+00 1.4 0.00000847 -3800.0078514586 -3.03E-04
11 OT DIIS 0.15E+00 1.4 0.00000454 -3800.0079888325 -1.37E-04
12 OT DIIS 0.15E+00 1.4 0.00000309 -3800.0080204407 -3.16E-05
13 OT DIIS 0.15E+00 1.4 0.00000176 -3800.0080384412 -1.80E-05
14 OT DIIS 0.15E+00 1.4 0.00000119 -3800.0080433335 -4.89E-06
15 OT DIIS 0.15E+00 1.4 0.00000090 -3800.0080453571 -2.02E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000630 -0.0000000630
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000637
Total charge density g-space grids: -0.0000000637
Overlap energy of the core charge distribution: 0.00001279203620
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.86724028449044
Hartree energy: 4106.99641559705651
Exchange-correlation energy: -928.39762964872921
Total energy: -3800.00804535712450
outer SCF iter = 1 RMS gradient = 0.90E-06 energy = -3800.0080453571
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.008045357124502
MD| ***************************************************************************
MD| Step number 24404
MD| Time [fs] 12202.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.565577 22.661649
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000804536E+04 -0.380000051827E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00218946 -3795.5870398865 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00126211 -3798.1390373659 -2.55E+00
3 OT DIIS 0.15E+00 1.4 0.00049973 -3799.5199333123 -1.38E+00
4 OT DIIS 0.15E+00 1.4 0.00027925 -3799.8073981338 -2.87E-01
5 OT DIIS 0.15E+00 1.4 0.00016135 -3799.9260915905 -1.19E-01
6 OT DIIS 0.15E+00 1.4 0.00008407 -3799.9743717260 -4.83E-02
7 OT DIIS 0.15E+00 1.4 0.00004655 -3799.9867959822 -1.24E-02
8 OT DIIS 0.15E+00 1.4 0.00002469 -3799.9907311218 -3.94E-03
9 OT DIIS 0.15E+00 1.4 0.00001281 -3799.9918686251 -1.14E-03
10 OT DIIS 0.15E+00 1.4 0.00000805 -3799.9921293654 -2.61E-04
11 OT DIIS 0.15E+00 1.4 0.00000445 -3799.9922497295 -1.20E-04
12 OT DIIS 0.15E+00 1.4 0.00000252 -3799.9922872098 -3.75E-05
13 OT DIIS 0.15E+00 1.4 0.00000166 -3799.9922974019 -1.02E-05
14 OT DIIS 0.15E+00 1.4 0.00000115 -3799.9923015389 -4.14E-06
15 OT DIIS 0.15E+00 1.4 0.00000081 -3799.9923035626 -2.02E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001241 -0.0000001241
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001247
Total charge density g-space grids: -0.0000001247
Overlap energy of the core charge distribution: 0.00001216829172
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.86285829443705
Hartree energy: 4107.01262281744130
Exchange-correlation energy: -928.39371246075757
Total energy: -3799.99230356256612
outer SCF iter = 1 RMS gradient = 0.81E-06 energy = -3799.9923035626
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.992303562566121
MD| ***************************************************************************
MD| Step number 24412
MD| Time [fs] 12206.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.974159 22.662294
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999230356E+04 -0.380000051598E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00221814 -3795.4585860697 -3.80E+03
2 OT DIIS 0.15E+00 1.3 0.00128351 -3798.0814699118 -2.62E+00
3 OT DIIS 0.15E+00 1.4 0.00050639 -3799.5165991779 -1.44E+00
4 OT DIIS 0.15E+00 1.4 0.00028476 -3799.8120185346 -2.95E-01
5 OT DIIS 0.15E+00 1.4 0.00016209 -3799.9384974513 -1.26E-01
6 OT DIIS 0.15E+00 1.4 0.00008468 -3799.9875649652 -4.91E-02
7 OT DIIS 0.15E+00 1.4 0.00004751 -3800.0001944968 -1.26E-02
8 OT DIIS 0.15E+00 1.4 0.00002512 -3800.0043275994 -4.13E-03
9 OT DIIS 0.15E+00 1.4 0.00001303 -3800.0055097715 -1.18E-03
10 OT DIIS 0.15E+00 1.4 0.00000798 -3800.0057877452 -2.78E-04
11 OT DIIS 0.15E+00 1.4 0.00000420 -3800.0059084907 -1.21E-04
12 OT DIIS 0.15E+00 1.4 0.00000284 -3800.0059344944 -2.60E-05
13 OT DIIS 0.15E+00 1.4 0.00000149 -3800.0059495010 -1.50E-05
14 OT DIIS 0.15E+00 1.4 0.00000094 -3800.0059528321 -3.33E-06
*** SCF run converged in 14 steps ***
Electronic density on regular grids: -1780.0000001264 -0.0000001264
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001270
Total charge density g-space grids: -0.0000001270
Overlap energy of the core charge distribution: 0.00001203266452
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.10108938576650
Hartree energy: 4107.54187028001434
Exchange-correlation energy: -928.17484014853972
Total energy: -3800.00595283207304
outer SCF iter = 1 RMS gradient = 0.94E-06 energy = -3800.0059528321
outer SCF loop converged in 1 iterations or 14 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.005952832073035
MD| ***************************************************************************
MD| Step number 24420
MD| Time [fs] 12210.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 22.106214 22.662139
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000595283E+04 -0.380000051749E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00235599 -3794.8626109168 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00136267 -3797.8213100674 -2.96E+00
3 OT DIIS 0.15E+00 1.4 0.00053796 -3799.4374144475 -1.62E+00
4 OT DIIS 0.15E+00 1.4 0.00030313 -3799.7697063130 -3.32E-01
5 OT DIIS 0.15E+00 1.4 0.00017502 -3799.9105041160 -1.41E-01
6 OT DIIS 0.15E+00 1.4 0.00009097 -3799.9677050592 -5.72E-02
7 OT DIIS 0.15E+00 1.4 0.00005049 -3799.9823002948 -1.46E-02
8 OT DIIS 0.15E+00 1.4 0.00002667 -3799.9869512819 -4.65E-03
9 OT DIIS 0.15E+00 1.4 0.00001386 -3799.9882815057 -1.33E-03
10 OT DIIS 0.15E+00 1.4 0.00000868 -3799.9885905302 -3.09E-04
11 OT DIIS 0.15E+00 1.4 0.00000467 -3799.9887338068 -1.43E-04
12 OT DIIS 0.15E+00 1.4 0.00000308 -3799.9887687169 -3.49E-05
13 OT DIIS 0.15E+00 1.4 0.00000183 -3799.9887858475 -1.71E-05
14 OT DIIS 0.15E+00 1.4 0.00000126 -3799.9887908450 -5.00E-06
15 OT DIIS 0.15E+00 1.4 0.00000093 -3799.9887930997 -2.25E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000882 -0.0000000882
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000889
Total charge density g-space grids: -0.0000000889
Overlap energy of the core charge distribution: 0.00001326581805
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.42365323445665
Hartree energy: 4106.60974656245526
Exchange-correlation energy: -928.54812178048655
Total energy: -3799.98879309973381
outer SCF iter = 1 RMS gradient = 0.93E-06 energy = -3799.9887930997
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.988793099733812
MD| ***************************************************************************
MD| Step number 24428
MD| Time [fs] 12214.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.086786 22.662813
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998879310E+04 -0.380000051423E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00240573 -3794.6685489685 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139224 -3797.7552902594 -3.09E+00
3 OT DIIS 0.15E+00 1.4 0.00054651 -3799.4423876991 -1.69E+00
4 OT DIIS 0.15E+00 1.4 0.00030695 -3799.7853446141 -3.43E-01
5 OT DIIS 0.15E+00 1.4 0.00017801 -3799.9287210557 -1.43E-01
6 OT DIIS 0.15E+00 1.4 0.00009324 -3799.9874284885 -5.87E-02
7 OT DIIS 0.15E+00 1.4 0.00005134 -3800.0028097451 -1.54E-02
8 OT DIIS 0.15E+00 1.4 0.00002710 -3800.0076022660 -4.79E-03
9 OT DIIS 0.15E+00 1.4 0.00001392 -3800.0089794392 -1.38E-03
10 OT DIIS 0.15E+00 1.4 0.00000882 -3800.0092830905 -3.04E-04
11 OT DIIS 0.15E+00 1.4 0.00000481 -3800.0094281331 -1.45E-04
12 OT DIIS 0.15E+00 1.4 0.00000277 -3800.0094709523 -4.28E-05
13 OT DIIS 0.15E+00 1.4 0.00000180 -3800.0094832380 -1.23E-05
14 OT DIIS 0.15E+00 1.4 0.00000122 -3800.0094881270 -4.89E-06
15 OT DIIS 0.15E+00 1.4 0.00000089 -3800.0094902056 -2.08E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000232 -0.0000000232
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000239
Total charge density g-space grids: -0.0000000239
Overlap energy of the core charge distribution: 0.00001280208263
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.17393432124391
Hartree energy: 4107.51117159744535
Exchange-correlation energy: -928.22052454436505
Total energy: -3800.00949020557209
outer SCF iter = 1 RMS gradient = 0.89E-06 energy = -3800.0094902056
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.009490205572092
MD| ***************************************************************************
MD| Step number 24436
MD| Time [fs] 12218.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.434548 22.663027
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000949021E+04 -0.380000051672E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00232411 -3794.9950996522 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00134568 -3797.8752233612 -2.88E+00
3 OT DIIS 0.15E+00 1.4 0.00052939 -3799.4535857205 -1.58E+00
4 OT DIIS 0.15E+00 1.4 0.00029606 -3799.7756661466 -3.22E-01
5 OT DIIS 0.15E+00 1.4 0.00016863 -3799.9110816618 -1.35E-01
6 OT DIIS 0.15E+00 1.4 0.00008821 -3799.9637696753 -5.27E-02
7 OT DIIS 0.15E+00 1.4 0.00004900 -3799.9774945469 -1.37E-02
8 OT DIIS 0.15E+00 1.4 0.00002578 -3799.9818802736 -4.39E-03
9 OT DIIS 0.15E+00 1.4 0.00001333 -3799.9831254759 -1.25E-03
10 OT DIIS 0.15E+00 1.4 0.00000818 -3799.9834163367 -2.91E-04
11 OT DIIS 0.15E+00 1.4 0.00000435 -3799.9835421182 -1.26E-04
12 OT DIIS 0.15E+00 1.4 0.00000295 -3799.9835704898 -2.84E-05
13 OT DIIS 0.15E+00 1.4 0.00000149 -3799.9835873425 -1.69E-05
14 OT DIIS 0.15E+00 1.4 0.00000097 -3799.9835907177 -3.38E-06
*** SCF run converged in 14 steps ***
Electronic density on regular grids: -1779.9999999332 0.0000000668
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000661
Total charge density g-space grids: 0.0000000661
Overlap energy of the core charge distribution: 0.00001074464687
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.18915455319711
Hartree energy: 4107.52838655593951
Exchange-correlation energy: -928.22705818954307
Total energy: -3799.98359071773802
outer SCF iter = 1 RMS gradient = 0.97E-06 energy = -3799.9835907177
outer SCF loop converged in 1 iterations or 14 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.983590717738025
MD| ***************************************************************************
MD| Step number 24444
MD| Time [fs] 12222.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.475569 22.663251
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998359072E+04 -0.380000051204E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00221360 -3795.4691360840 -3.80E+03
2 OT DIIS 0.15E+00 1.3 0.00127645 -3798.0779035105 -2.61E+00
3 OT DIIS 0.15E+00 1.4 0.00050500 -3799.4910021210 -1.41E+00
4 OT DIIS 0.15E+00 1.4 0.00028139 -3799.7845768270 -2.94E-01
5 OT DIIS 0.15E+00 1.4 0.00016137 -3799.9056835030 -1.21E-01
6 OT DIIS 0.15E+00 1.4 0.00008418 -3799.9537242275 -4.80E-02
7 OT DIIS 0.15E+00 1.4 0.00004665 -3799.9661409935 -1.24E-02
8 OT DIIS 0.15E+00 1.4 0.00002457 -3799.9700994852 -3.96E-03
9 OT DIIS 0.15E+00 1.4 0.00001260 -3799.9712309333 -1.13E-03
10 OT DIIS 0.15E+00 1.4 0.00000799 -3799.9714788640 -2.48E-04
11 OT DIIS 0.15E+00 1.4 0.00000433 -3799.9715977173 -1.19E-04
12 OT DIIS 0.15E+00 1.4 0.00000250 -3799.9716316296 -3.39E-05
13 OT DIIS 0.15E+00 1.4 0.00000158 -3799.9716415958 -9.97E-06
14 OT DIIS 0.15E+00 1.4 0.00000104 -3799.9716452097 -3.61E-06
15 OT DIIS 0.15E+00 1.4 0.00000074 -3799.9716466233 -1.41E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999586 0.0000000414
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000407
Total charge density g-space grids: 0.0000000407
Overlap energy of the core charge distribution: 0.00001202767329
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.27465226432014
Hartree energy: 4106.75062719237758
Exchange-correlation energy: -928.52285372571851
Total energy: -3799.97164662332625
outer SCF iter = 1 RMS gradient = 0.74E-06 energy = -3799.9716466233
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.971646623326251
MD| ***************************************************************************
MD| Step number 24452
MD| Time [fs] 12226.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.272996 22.663420
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997164662E+04 -0.380000050408E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00219805 -3795.5470035294 -3.80E+03
2 OT DIIS 0.15E+00 1.3 0.00126933 -3798.1206971854 -2.57E+00
3 OT DIIS 0.15E+00 1.4 0.00049968 -3799.5202943383 -1.40E+00
4 OT DIIS 0.15E+00 1.4 0.00028024 -3799.8069659496 -2.87E-01
5 OT DIIS 0.15E+00 1.4 0.00016046 -3799.9284885483 -1.22E-01
6 OT DIIS 0.15E+00 1.4 0.00008379 -3799.9765119048 -4.80E-02
7 OT DIIS 0.15E+00 1.4 0.00004682 -3799.9888921405 -1.24E-02
8 OT DIIS 0.15E+00 1.4 0.00002474 -3799.9928930837 -4.00E-03
9 OT DIIS 0.15E+00 1.4 0.00001286 -3799.9940374149 -1.14E-03
10 OT DIIS 0.15E+00 1.4 0.00000805 -3799.9943028010 -2.65E-04
11 OT DIIS 0.15E+00 1.4 0.00000433 -3799.9944260493 -1.23E-04
12 OT DIIS 0.15E+00 1.4 0.00000285 -3799.9944560400 -3.00E-05
13 OT DIIS 0.15E+00 1.4 0.00000174 -3799.9944702764 -1.42E-05
14 OT DIIS 0.15E+00 1.4 0.00000115 -3799.9944750568 -4.78E-06
15 OT DIIS 0.15E+00 1.4 0.00000086 -3799.9944768704 -1.81E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000277 -0.0000000277
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000283
Total charge density g-space grids: -0.0000000283
Overlap energy of the core charge distribution: 0.00001336868072
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.48327531649466
Hartree energy: 4108.01520113747756
Exchange-correlation energy: -928.01888231111479
Total energy: -3799.99447687043994
outer SCF iter = 1 RMS gradient = 0.86E-06 energy = -3799.9944768704
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.994476870439939
MD| ***************************************************************************
MD| Step number 24460
MD| Time [fs] 12230.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.524505 22.663932
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999447687E+04 -0.380000050242E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00231491 -3795.0449136768 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00133550 -3797.8976442484 -2.85E+00
3 OT DIIS 0.15E+00 1.4 0.00052742 -3799.4454380152 -1.55E+00
4 OT DIIS 0.15E+00 1.5 0.00029712 -3799.7631380077 -3.18E-01
5 OT DIIS 0.15E+00 1.4 0.00017156 -3799.8979976530 -1.35E-01
6 OT DIIS 0.15E+00 1.4 0.00008888 -3799.9531492152 -5.52E-02
7 OT DIIS 0.15E+00 1.4 0.00004915 -3799.9671632922 -1.40E-02
8 OT DIIS 0.15E+00 1.4 0.00002575 -3799.9715932076 -4.43E-03
9 OT DIIS 0.15E+00 1.4 0.00001322 -3799.9728358148 -1.24E-03
10 OT DIIS 0.15E+00 1.4 0.00000796 -3799.9731258774 -2.90E-04
11 OT DIIS 0.15E+00 1.4 0.00000443 -3799.9732406160 -1.15E-04
12 OT DIIS 0.15E+00 1.4 0.00000293 -3799.9732717231 -3.11E-05
13 OT DIIS 0.15E+00 1.4 0.00000148 -3799.9732889623 -1.72E-05
14 OT DIIS 0.15E+00 1.4 0.00000101 -3799.9732923346 -3.37E-06
15 OT DIIS 0.15E+00 1.4 0.00000075 -3799.9732938458 -1.51E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000183 -0.0000000183
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000189
Total charge density g-space grids: -0.0000000189
Overlap energy of the core charge distribution: 0.00001202895951
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.03160959802563
Hartree energy: 4106.92463545683222
Exchange-correlation energy: -928.45546654767986
Total energy: -3799.97329384584191
outer SCF iter = 1 RMS gradient = 0.75E-06 energy = -3799.9732938458
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.973293845841908
MD| ***************************************************************************
MD| Step number 24468
MD| Time [fs] 12234.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.418789 22.664139
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997329385E+04 -0.380000049495E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00240342 -3794.6816009074 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138867 -3797.7606247914 -3.08E+00
3 OT DIIS 0.15E+00 1.4 0.00054429 -3799.4351587531 -1.67E+00
4 OT DIIS 0.15E+00 1.4 0.00030647 -3799.7744884194 -3.39E-01
5 OT DIIS 0.15E+00 1.4 0.00017711 -3799.9182934502 -1.44E-01
6 OT DIIS 0.15E+00 1.4 0.00009237 -3799.9765263583 -5.82E-02
7 OT DIIS 0.15E+00 1.4 0.00005148 -3799.9914522804 -1.49E-02
8 OT DIIS 0.15E+00 1.4 0.00002748 -3799.9962223957 -4.77E-03
9 OT DIIS 0.15E+00 1.4 0.00001422 -3799.9976283888 -1.41E-03
10 OT DIIS 0.15E+00 1.4 0.00000883 -3799.9979529182 -3.25E-04
11 OT DIIS 0.15E+00 1.4 0.00000486 -3799.9980961037 -1.43E-04
12 OT DIIS 0.15E+00 1.4 0.00000259 -3799.9981419247 -4.58E-05
13 OT DIIS 0.15E+00 1.4 0.00000170 -3799.9981521596 -1.02E-05
14 OT DIIS 0.15E+00 1.4 0.00000110 -3799.9981565442 -4.38E-06
15 OT DIIS 0.15E+00 1.4 0.00000075 -3799.9981583041 -1.76E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999804 0.0000000196
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000190
Total charge density g-space grids: 0.0000000190
Overlap energy of the core charge distribution: 0.00001265767202
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.28317408024759
Hartree energy: 4107.46087668130440
Exchange-correlation energy: -928.26813734135260
Total energy: -3799.99815830410625
outer SCF iter = 1 RMS gradient = 0.75E-06 energy = -3799.9981583041
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.998158304106255
MD| ***************************************************************************
MD| Step number 24476
MD| Time [fs] 12238.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.969900 22.664771
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999815830E+04 -0.380000049431E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00240238 -3794.6606790633 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138954 -3797.7377673437 -3.08E+00
3 OT DIIS 0.15E+00 1.4 0.00054229 -3799.4176020388 -1.68E+00
4 OT DIIS 0.15E+00 1.4 0.00030497 -3799.7534950095 -3.36E-01
5 OT DIIS 0.15E+00 1.4 0.00017594 -3799.8956427827 -1.42E-01
6 OT DIIS 0.15E+00 1.4 0.00009149 -3799.9534220954 -5.78E-02
7 OT DIIS 0.15E+00 1.4 0.00005059 -3799.9682302305 -1.48E-02
8 OT DIIS 0.15E+00 1.4 0.00002668 -3799.9729079272 -4.68E-03
9 OT DIIS 0.15E+00 1.4 0.00001380 -3799.9742441460 -1.34E-03
10 OT DIIS 0.15E+00 1.4 0.00000865 -3799.9745501378 -3.06E-04
11 OT DIIS 0.15E+00 1.4 0.00000461 -3799.9746924397 -1.42E-04
12 OT DIIS 0.15E+00 1.4 0.00000307 -3799.9747253837 -3.29E-05
13 OT DIIS 0.15E+00 1.4 0.00000165 -3799.9747431287 -1.77E-05
14 OT DIIS 0.15E+00 1.4 0.00000111 -3799.9747470686 -3.94E-06
15 OT DIIS 0.15E+00 1.4 0.00000081 -3799.9747487110 -1.64E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999282 0.0000000718
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000711
Total charge density g-space grids: 0.0000000711
Overlap energy of the core charge distribution: 0.00001360643383
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.63089712794135
Hartree energy: 4107.94166792659780
Exchange-correlation energy: -928.07324299003062
Total energy: -3799.97474871103623
outer SCF iter = 1 RMS gradient = 0.81E-06 energy = -3799.9747487110
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.974748711036227
MD| ***************************************************************************
MD| Step number 24484
MD| Time [fs] 12242.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.396226 22.664971
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997474871E+04 -0.380000048727E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00232787 -3795.0118763325 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00134713 -3797.9011192236 -2.89E+00
3 OT DIIS 0.15E+00 1.4 0.00052961 -3799.4810179108 -1.58E+00
4 OT DIIS 0.15E+00 1.4 0.00029771 -3799.8026433318 -3.22E-01
5 OT DIIS 0.15E+00 1.4 0.00017049 -3799.9391525939 -1.37E-01
6 OT DIIS 0.15E+00 1.4 0.00008846 -3799.9932443907 -5.41E-02
7 OT DIIS 0.15E+00 1.4 0.00004906 -3800.0069717185 -1.37E-02
8 OT DIIS 0.15E+00 1.4 0.00002588 -3800.0113378715 -4.37E-03
9 OT DIIS 0.15E+00 1.4 0.00001346 -3800.0125870429 -1.25E-03
10 OT DIIS 0.15E+00 1.4 0.00000844 -3800.0128769957 -2.90E-04
11 OT DIIS 0.15E+00 1.4 0.00000451 -3800.0130126315 -1.36E-04
12 OT DIIS 0.15E+00 1.4 0.00000294 -3800.0130453692 -3.27E-05
13 OT DIIS 0.15E+00 1.4 0.00000175 -3800.0130604362 -1.51E-05
14 OT DIIS 0.15E+00 1.4 0.00000115 -3800.0130649916 -4.56E-06
15 OT DIIS 0.15E+00 1.4 0.00000085 -3800.0130667625 -1.77E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000279 -0.0000000279
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000285
Total charge density g-space grids: -0.0000000285
Overlap energy of the core charge distribution: 0.00001361037837
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.58226118581342
Hartree energy: 4106.48630030796630
Exchange-correlation energy: -928.60755748472798
Total energy: -3800.01306676254808
outer SCF iter = 1 RMS gradient = 0.85E-06 energy = -3800.0130667625
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.013066762548078
MD| ***************************************************************************
MD| Step number 24492
MD| Time [fs] 12246.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.749805 22.665540
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001306676E+04 -0.380000049070E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00227325 -3795.2818253558 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00131513 -3798.0373516068 -2.76E+00
3 OT DIIS 0.15E+00 1.4 0.00051742 -3799.5421523332 -1.50E+00
4 OT DIIS 0.15E+00 1.4 0.00029006 -3799.8501152842 -3.08E-01
5 OT DIIS 0.15E+00 1.4 0.00016779 -3799.9786485715 -1.29E-01
6 OT DIIS 0.15E+00 1.4 0.00008797 -3800.0307152290 -5.21E-02
7 OT DIIS 0.15E+00 1.4 0.00004863 -3800.0443429327 -1.36E-02
8 OT DIIS 0.15E+00 1.4 0.00002557 -3800.0486319469 -4.29E-03
9 OT DIIS 0.15E+00 1.4 0.00001321 -3800.0498479512 -1.22E-03
10 OT DIIS 0.15E+00 1.4 0.00000831 -3800.0501235748 -2.76E-04
11 OT DIIS 0.15E+00 1.4 0.00000453 -3800.0502517383 -1.28E-04
12 OT DIIS 0.15E+00 1.4 0.00000250 -3800.0502902493 -3.85E-05
13 OT DIIS 0.15E+00 1.4 0.00000162 -3800.0502999190 -9.67E-06
14 OT DIIS 0.15E+00 1.4 0.00000104 -3800.0503038490 -3.93E-06
15 OT DIIS 0.15E+00 1.4 0.00000074 -3800.0503052500 -1.40E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000287 -0.0000000287
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000293
Total charge density g-space grids: -0.0000000293
Overlap energy of the core charge distribution: 0.00001273490522
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.15157114450631
Hartree energy: 4108.18826921605068
Exchange-correlation energy: -927.91607396350264
Total energy: -3800.05030525001894
outer SCF iter = 1 RMS gradient = 0.74E-06 energy = -3800.0503052500
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.050305250018937
MD| ***************************************************************************
MD| Step number 24500
MD| Time [fs] 12250.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 37.042884 22.669454
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005030525E+04 -0.380000050426E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00227647 -3795.1935411334 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00131879 -3797.9570290222 -2.76E+00
3 OT DIIS 0.15E+00 1.4 0.00052181 -3799.4747430948 -1.52E+00
4 OT DIIS 0.15E+00 1.4 0.00029295 -3799.7883904825 -3.14E-01
5 OT DIIS 0.15E+00 1.4 0.00016905 -3799.9201838490 -1.32E-01
6 OT DIIS 0.15E+00 1.4 0.00008808 -3799.9738659367 -5.37E-02
7 OT DIIS 0.15E+00 1.4 0.00004872 -3799.9876952472 -1.38E-02
8 OT DIIS 0.15E+00 1.4 0.00002547 -3799.9920744745 -4.38E-03
9 OT DIIS 0.15E+00 1.4 0.00001313 -3799.9932892270 -1.21E-03
10 OT DIIS 0.15E+00 1.4 0.00000789 -3799.9935773644 -2.88E-04
11 OT DIIS 0.15E+00 1.4 0.00000437 -3799.9936904469 -1.13E-04
12 OT DIIS 0.15E+00 1.4 0.00000287 -3799.9937209153 -3.05E-05
13 OT DIIS 0.15E+00 1.4 0.00000144 -3799.9937374307 -1.65E-05
14 OT DIIS 0.15E+00 1.4 0.00000098 -3799.9937405880 -3.16E-06
*** SCF run converged in 14 steps ***
Electronic density on regular grids: -1779.9999999588 0.0000000412
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000406
Total charge density g-space grids: 0.0000000406
Overlap energy of the core charge distribution: 0.00001249019124
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.51286679137138
Hartree energy: 4107.26191864120847
Exchange-correlation energy: -928.29445412876294
Total energy: -3799.99374058797048
outer SCF iter = 1 RMS gradient = 0.98E-06 energy = -3799.9937405880
outer SCF loop converged in 1 iterations or 14 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.993740587970478
MD| ***************************************************************************
MD| Step number 24508
MD| Time [fs] 12254.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.418288 22.669658
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999374059E+04 -0.380000050242E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00229037 -3795.1606676939 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00132263 -3797.9552244752 -2.79E+00
3 OT DIIS 0.15E+00 1.4 0.00052272 -3799.4747315015 -1.52E+00
4 OT DIIS 0.15E+00 1.4 0.00029165 -3799.7896125749 -3.15E-01
5 OT DIIS 0.15E+00 1.4 0.00016733 -3799.9203003914 -1.31E-01
6 OT DIIS 0.15E+00 1.4 0.00008734 -3799.9721689826 -5.19E-02
7 OT DIIS 0.15E+00 1.4 0.00004851 -3799.9855676641 -1.34E-02
8 OT DIIS 0.15E+00 1.4 0.00002555 -3799.9898416901 -4.27E-03
9 OT DIIS 0.15E+00 1.4 0.00001311 -3799.9910580442 -1.22E-03
10 OT DIIS 0.15E+00 1.4 0.00000825 -3799.9913274635 -2.69E-04
11 OT DIIS 0.15E+00 1.4 0.00000444 -3799.9914540206 -1.27E-04
12 OT DIIS 0.15E+00 1.4 0.00000259 -3799.9914893711 -3.54E-05
13 OT DIIS 0.15E+00 1.4 0.00000166 -3799.9914997128 -1.03E-05
14 OT DIIS 0.15E+00 1.4 0.00000105 -3799.9915038301 -4.12E-06
15 OT DIIS 0.15E+00 1.4 0.00000074 -3799.9915052102 -1.38E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998079 0.0000001921
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001915
Total charge density g-space grids: 0.0000001915
Overlap energy of the core charge distribution: 0.00001507404137
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.15919441342066
Hartree energy: 4106.82242246806891
Exchange-correlation energy: -928.49905278376696
Total energy: -3799.99150521021420
outer SCF iter = 1 RMS gradient = 0.74E-06 energy = -3799.9915052102
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.991505210214200
MD| ***************************************************************************
MD| Step number 24516
MD| Time [fs] 12258.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.243564 22.669813
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999150521E+04 -0.380000049999E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00234670 -3794.8841151790 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00135112 -3797.8150135777 -2.93E+00
3 OT DIIS 0.15E+00 1.4 0.00053022 -3799.3944819824 -1.58E+00
4 OT DIIS 0.15E+00 1.4 0.00029611 -3799.7157312653 -3.21E-01
5 OT DIIS 0.15E+00 1.4 0.00017365 -3799.8466447492 -1.31E-01
6 OT DIIS 0.15E+00 1.4 0.00009006 -3799.9026620961 -5.60E-02
7 OT DIIS 0.15E+00 1.4 0.00004920 -3799.9170715103 -1.44E-02
8 OT DIIS 0.15E+00 1.4 0.00002581 -3799.9214933907 -4.42E-03
9 OT DIIS 0.15E+00 1.4 0.00001331 -3799.9227396073 -1.25E-03
10 OT DIIS 0.15E+00 1.4 0.00000844 -3799.9230177976 -2.78E-04
11 OT DIIS 0.15E+00 1.4 0.00000459 -3799.9231514889 -1.34E-04
12 OT DIIS 0.15E+00 1.4 0.00000279 -3799.9231885764 -3.71E-05
13 OT DIIS 0.15E+00 1.4 0.00000170 -3799.9232020300 -1.35E-05
14 OT DIIS 0.15E+00 1.4 0.00000117 -3799.9232061313 -4.10E-06
15 OT DIIS 0.15E+00 1.4 0.00000085 -3799.9232080659 -1.93E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998401 0.0000001599
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001593
Total charge density g-space grids: 0.0000001593
Overlap energy of the core charge distribution: 0.00001435504012
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.14311677796331
Hartree energy: 4108.33047898202676
Exchange-correlation energy: -927.92273379897620
Total energy: -3799.92320806592397
outer SCF iter = 1 RMS gradient = 0.85E-06 energy = -3799.9232080659
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.923208065923973
MD| ***************************************************************************
MD| Step number 24524
MD| Time [fs] 12262.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.662849 22.670082
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379992320807E+04 -0.380000047908E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00241974 -3794.5656416763 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140025 -3797.6867067202 -3.12E+00
3 OT DIIS 0.15E+00 1.4 0.00055285 -3799.3945871784 -1.71E+00
4 OT DIIS 0.15E+00 1.4 0.00030901 -3799.7462798031 -3.52E-01
5 OT DIIS 0.15E+00 1.4 0.00017649 -3799.8933676303 -1.47E-01
6 OT DIIS 0.15E+00 1.4 0.00009167 -3799.9512052073 -5.78E-02
7 OT DIIS 0.15E+00 1.4 0.00005080 -3799.9660040144 -1.48E-02
8 OT DIIS 0.15E+00 1.4 0.00002673 -3799.9707038754 -4.70E-03
9 OT DIIS 0.15E+00 1.4 0.00001390 -3799.9720385684 -1.33E-03
10 OT DIIS 0.15E+00 1.4 0.00000846 -3799.9723603538 -3.22E-04
11 OT DIIS 0.15E+00 1.4 0.00000461 -3799.9724934872 -1.33E-04
12 OT DIIS 0.15E+00 1.4 0.00000307 -3799.9725266475 -3.32E-05
13 OT DIIS 0.15E+00 1.4 0.00000155 -3799.9725451373 -1.85E-05
14 OT DIIS 0.15E+00 1.4 0.00000102 -3799.9725487712 -3.63E-06
15 OT DIIS 0.15E+00 1.4 0.00000073 -3799.9725502016 -1.43E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000748 -0.0000000748
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000754
Total charge density g-space grids: -0.0000000754
Overlap energy of the core charge distribution: 0.00001246250040
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.61160039790138
Hartree energy: 4106.50162294289839
Exchange-correlation energy: -928.61170162287885
Total energy: -3799.97255020155717
outer SCF iter = 1 RMS gradient = 0.73E-06 energy = -3799.9725502016
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.972550201557169
MD| ***************************************************************************
MD| Step number 24532
MD| Time [fs] 12266.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.805421 22.670388
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997255020E+04 -0.380000047154E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243518 -3794.5809662302 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140563 -3797.7407228815 -3.16E+00
3 OT DIIS 0.15E+00 1.4 0.00055339 -3799.4544563051 -1.71E+00
4 OT DIIS 0.15E+00 1.4 0.00031018 -3799.8060313502 -3.52E-01
5 OT DIIS 0.15E+00 1.4 0.00018213 -3799.9503558658 -1.44E-01
6 OT DIIS 0.15E+00 1.4 0.00009585 -3800.0114309111 -6.11E-02
7 OT DIIS 0.15E+00 1.4 0.00005261 -3800.0277369941 -1.63E-02
8 OT DIIS 0.15E+00 1.4 0.00002746 -3800.0327995913 -5.06E-03
9 OT DIIS 0.15E+00 1.4 0.00001414 -3800.0342058436 -1.41E-03
10 OT DIIS 0.15E+00 1.4 0.00000893 -3800.0345197780 -3.14E-04
11 OT DIIS 0.15E+00 1.4 0.00000487 -3800.0346671553 -1.47E-04
12 OT DIIS 0.15E+00 1.4 0.00000256 -3800.0347132903 -4.61E-05
13 OT DIIS 0.15E+00 1.5 0.00000159 -3800.0347239398 -1.06E-05
14 OT DIIS 0.15E+00 1.4 0.00000106 -3800.0347274380 -3.50E-06
15 OT DIIS 0.15E+00 1.4 0.00000073 -3800.0347289576 -1.52E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000538 -0.0000000538
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000545
Total charge density g-space grids: -0.0000000545
Overlap energy of the core charge distribution: 0.00001216944733
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.56971741409916
Hartree energy: 4107.90849975623951
Exchange-correlation energy: -928.03887391540275
Total energy: -3800.03472895759614
outer SCF iter = 1 RMS gradient = 0.73E-06 energy = -3800.0347289576
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.034728957596144
MD| ***************************************************************************
MD| Step number 24540
MD| Time [fs] 12270.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.089028 22.670770
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003472896E+04 -0.380000048077E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00233547 -3794.9383161491 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00135271 -3797.8471131777 -2.91E+00
3 OT DIIS 0.15E+00 1.4 0.00053286 -3799.4431554509 -1.60E+00
4 OT DIIS 0.15E+00 1.4 0.00029945 -3799.7698339235 -3.27E-01
5 OT DIIS 0.15E+00 1.4 0.00017181 -3799.9081165488 -1.38E-01
6 OT DIIS 0.15E+00 1.4 0.00008979 -3799.9632199634 -5.51E-02
7 OT DIIS 0.15E+00 1.4 0.00004996 -3799.9775025660 -1.43E-02
8 OT DIIS 0.15E+00 1.4 0.00002636 -3799.9820915546 -4.59E-03
9 OT DIIS 0.15E+00 1.4 0.00001365 -3799.9834011492 -1.31E-03
10 OT DIIS 0.15E+00 1.4 0.00000825 -3799.9837136304 -3.12E-04
11 OT DIIS 0.15E+00 1.4 0.00000448 -3799.9838398824 -1.26E-04
12 OT DIIS 0.15E+00 1.4 0.00000299 -3799.9838707991 -3.09E-05
13 OT DIIS 0.15E+00 1.4 0.00000148 -3799.9838885558 -1.78E-05
14 OT DIIS 0.15E+00 1.4 0.00000097 -3799.9838918878 -3.33E-06
*** SCF run converged in 14 steps ***
Electronic density on regular grids: -1779.9999999671 0.0000000329
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000323
Total charge density g-space grids: 0.0000000323
Overlap energy of the core charge distribution: 0.00001236054291
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.80239667012575
Hartree energy: 4107.78114771560104
Exchange-correlation energy: -928.09336425209085
Total energy: -3799.98389188779993
outer SCF iter = 1 RMS gradient = 0.97E-06 energy = -3799.9838918878
outer SCF loop converged in 1 iterations or 14 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.983891887799928
MD| ***************************************************************************
MD| Step number 24548
MD| Time [fs] 12274.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 22.107551 22.670619
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998389189E+04 -0.380000047631E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00225952 -3795.2983863037 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00130199 -3798.0154388976 -2.72E+00
3 OT DIIS 0.15E+00 1.4 0.00051546 -3799.4841173634 -1.47E+00
4 OT DIIS 0.15E+00 1.4 0.00028818 -3799.7892193823 -3.05E-01
5 OT DIIS 0.15E+00 1.4 0.00016587 -3799.9159915509 -1.27E-01
6 OT DIIS 0.15E+00 1.4 0.00008645 -3799.9668973776 -5.09E-02
7 OT DIIS 0.15E+00 1.4 0.00004798 -3799.9800187579 -1.31E-02
8 OT DIIS 0.15E+00 1.4 0.00002527 -3799.9842047678 -4.19E-03
9 OT DIIS 0.15E+00 1.4 0.00001303 -3799.9853995282 -1.19E-03
10 OT DIIS 0.15E+00 1.4 0.00000823 -3799.9856671720 -2.68E-04
11 OT DIIS 0.15E+00 1.4 0.00000445 -3799.9857946032 -1.27E-04
12 OT DIIS 0.15E+00 1.4 0.00000275 -3799.9858287183 -3.41E-05
13 OT DIIS 0.15E+00 1.4 0.00000174 -3799.9858411032 -1.24E-05
14 OT DIIS 0.15E+00 1.4 0.00000114 -3799.9858457139 -4.61E-06
15 OT DIIS 0.15E+00 1.4 0.00000084 -3799.9858474514 -1.74E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998680 0.0000001320
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001313
Total charge density g-space grids: 0.0000001313
Overlap energy of the core charge distribution: 0.00001250788558
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.56353283060980
Hartree energy: 4106.53205918523963
Exchange-correlation energy: -928.60736759316308
Total energy: -3799.98584745140579
outer SCF iter = 1 RMS gradient = 0.84E-06 energy = -3799.9858474514
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.985847451405789
MD| ***************************************************************************
MD| Step number 24556
MD| Time [fs] 12278.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.222371 22.671035
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998584745E+04 -0.380000047239E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00234029 -3794.9143916621 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00134931 -3797.8307435860 -2.92E+00
3 OT DIIS 0.15E+00 1.4 0.00053424 -3799.4092439613 -1.58E+00
4 OT DIIS 0.15E+00 1.4 0.00029846 -3799.7379862423 -3.29E-01
5 OT DIIS 0.15E+00 1.4 0.00017523 -3799.8716606792 -1.34E-01
6 OT DIIS 0.15E+00 1.4 0.00009158 -3799.9285803053 -5.69E-02
7 OT DIIS 0.15E+00 1.4 0.00005024 -3799.9434688112 -1.49E-02
8 OT DIIS 0.15E+00 1.4 0.00002630 -3799.9480886460 -4.62E-03
9 OT DIIS 0.15E+00 1.4 0.00001342 -3799.9493826468 -1.29E-03
10 OT DIIS 0.15E+00 1.4 0.00000852 -3799.9496624940 -2.80E-04
11 OT DIIS 0.15E+00 1.4 0.00000465 -3799.9497965950 -1.34E-04
12 OT DIIS 0.15E+00 1.4 0.00000258 -3799.9498372170 -4.06E-05
13 OT DIIS 0.15E+00 1.4 0.00000159 -3799.9498482378 -1.10E-05
14 OT DIIS 0.15E+00 1.4 0.00000108 -3799.9498517588 -3.52E-06
15 OT DIIS 0.15E+00 1.4 0.00000074 -3799.9498534339 -1.68E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000255 -0.0000000255
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000262
Total charge density g-space grids: -0.0000000262
Overlap energy of the core charge distribution: 0.00001099408700
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2851.98723055516803
Hartree energy: 4108.40838185074244
Exchange-correlation energy: -927.87139245196090
Total energy: -3799.94985343394183
outer SCF iter = 1 RMS gradient = 0.74E-06 energy = -3799.9498534339
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.949853433941826
MD| ***************************************************************************
MD| Step number 24564
MD| Time [fs] 12282.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.525019 22.671264
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379994985343E+04 -0.380000045884E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00242914 -3794.4923101064 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140781 -3797.6380459074 -3.15E+00
3 OT DIIS 0.15E+00 1.4 0.00056294 -3799.3683649118 -1.73E+00
4 OT DIIS 0.15E+00 1.4 0.00031431 -3799.7344492812 -3.66E-01
5 OT DIIS 0.15E+00 1.4 0.00018124 -3799.8858236361 -1.51E-01
6 OT DIIS 0.15E+00 1.4 0.00009447 -3799.9472350337 -6.14E-02
7 OT DIIS 0.15E+00 1.4 0.00005234 -3799.9631617667 -1.59E-02
8 OT DIIS 0.15E+00 1.4 0.00002741 -3799.9682120893 -5.05E-03
9 OT DIIS 0.15E+00 1.4 0.00001428 -3799.9696136675 -1.40E-03
10 OT DIIS 0.15E+00 1.4 0.00000811 -3799.9699782999 -3.65E-04
11 OT DIIS 0.15E+00 1.4 0.00000485 -3799.9700916810 -1.13E-04
12 OT DIIS 0.15E+00 1.4 0.00000303 -3799.9701328369 -4.12E-05
13 OT DIIS 0.15E+00 1.4 0.00000165 -3799.9701507319 -1.79E-05
14 OT DIIS 0.15E+00 1.4 0.00000111 -3799.9701552434 -4.51E-06
15 OT DIIS 0.15E+00 1.4 0.00000081 -3799.9701571494 -1.91E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001549 -0.0000001549
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001555
Total charge density g-space grids: -0.0000001555
Overlap energy of the core charge distribution: 0.00001210281998
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.04606864911511
Hartree energy: 4106.89800390577602
Exchange-correlation energy: -928.44015742516615
Total energy: -3799.97015714943245
outer SCF iter = 1 RMS gradient = 0.81E-06 energy = -3799.9701571494
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.970157149432453
MD| ***************************************************************************
MD| Step number 24572
MD| Time [fs] 12286.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.521797 22.671491
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997015715E+04 -0.380000045075E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00242231 -3794.6370619749 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139291 -3797.7582939190 -3.12E+00
3 OT DIIS 0.15E+00 1.4 0.00055180 -3799.4334623873 -1.68E+00
4 OT DIIS 0.15E+00 1.4 0.00030597 -3799.7828307087 -3.49E-01
5 OT DIIS 0.15E+00 1.4 0.00018059 -3799.9210396611 -1.38E-01
6 OT DIIS 0.15E+00 1.4 0.00009541 -3799.9803356575 -5.93E-02
7 OT DIIS 0.15E+00 1.4 0.00005244 -3799.9964540350 -1.61E-02
8 OT DIIS 0.15E+00 1.4 0.00002733 -3800.0014937397 -5.04E-03
9 OT DIIS 0.15E+00 1.4 0.00001397 -3800.0028896289 -1.40E-03
10 OT DIIS 0.15E+00 1.4 0.00000885 -3800.0031934659 -3.04E-04
11 OT DIIS 0.15E+00 1.4 0.00000492 -3800.0033371204 -1.44E-04
12 OT DIIS 0.15E+00 1.4 0.00000254 -3800.0033856503 -4.85E-05
13 OT DIIS 0.15E+00 1.4 0.00000153 -3800.0033969533 -1.13E-05
14 OT DIIS 0.15E+00 1.4 0.00000107 -3800.0034003123 -3.36E-06
15 OT DIIS 0.15E+00 1.4 0.00000074 -3800.0034020438 -1.73E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000504 -0.0000000504
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000510
Total charge density g-space grids: -0.0000000510
Overlap energy of the core charge distribution: 0.00001356766822
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.43525687737292
Hartree energy: 4107.30820270709228
Exchange-correlation energy: -928.27279081396750
Total energy: -3800.00340204381337
outer SCF iter = 1 RMS gradient = 0.74E-06 energy = -3800.0034020438
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.003402043813367
MD| ***************************************************************************
MD| Step number 24580
MD| Time [fs] 12290.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.542175 22.671723
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000340204E+04 -0.380000045154E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00236240 -3794.8362536837 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00136392 -3797.8079115775 -2.97E+00
3 OT DIIS 0.15E+00 1.4 0.00054011 -3799.4241326127 -1.62E+00
4 OT DIIS 0.15E+00 1.4 0.00030215 -3799.7587310521 -3.35E-01
5 OT DIIS 0.15E+00 1.4 0.00017416 -3799.8979389719 -1.39E-01
6 OT DIIS 0.15E+00 1.4 0.00009000 -3799.9546109589 -5.67E-02
7 OT DIIS 0.15E+00 1.4 0.00004992 -3799.9689202549 -1.43E-02
8 OT DIIS 0.15E+00 1.4 0.00002635 -3799.9734799531 -4.56E-03
9 OT DIIS 0.15E+00 1.4 0.00001370 -3799.9747796545 -1.30E-03
10 OT DIIS 0.15E+00 1.4 0.00000806 -3799.9751030613 -3.23E-04
11 OT DIIS 0.15E+00 1.4 0.00000453 -3799.9752200548 -1.17E-04
12 OT DIIS 0.15E+00 1.4 0.00000292 -3799.9752533913 -3.33E-05
13 OT DIIS 0.15E+00 1.4 0.00000147 -3799.9752701192 -1.67E-05
14 OT DIIS 0.15E+00 1.4 0.00000097 -3799.9752733516 -3.23E-06
*** SCF run converged in 14 steps ***
Electronic density on regular grids: -1780.0000001240 -0.0000001240
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001246
Total charge density g-space grids: -0.0000001246
Overlap energy of the core charge distribution: 0.00001167310860
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.54980019610866
Hartree energy: 4107.97544840181399
Exchange-correlation energy: -928.02644924062452
Total energy: -3799.97527335157201
outer SCF iter = 1 RMS gradient = 0.97E-06 energy = -3799.9752733516
outer SCF loop converged in 1 iterations or 14 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.975273351572014
MD| ***************************************************************************
MD| Step number 24588
MD| Time [fs] 12294.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.646474 22.671982
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997527335E+04 -0.380000044484E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00236292 -3794.8782692422 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00136153 -3797.8494653776 -2.97E+00
3 OT DIIS 0.15E+00 1.4 0.00053901 -3799.4547771300 -1.61E+00
4 OT DIIS 0.15E+00 1.4 0.00030219 -3799.7866057056 -3.32E-01
5 OT DIIS 0.15E+00 1.4 0.00017583 -3799.9239503429 -1.37E-01
6 OT DIIS 0.15E+00 1.4 0.00009132 -3799.9811102922 -5.72E-02
7 OT DIIS 0.15E+00 1.4 0.00005061 -3799.9957571199 -1.46E-02
8 OT DIIS 0.15E+00 1.4 0.00002659 -3800.0004157753 -4.66E-03
9 OT DIIS 0.15E+00 1.4 0.00001374 -3800.0017362429 -1.32E-03
10 OT DIIS 0.15E+00 1.4 0.00000864 -3800.0020345610 -2.98E-04
11 OT DIIS 0.15E+00 1.4 0.00000463 -3800.0021756524 -1.41E-04
12 OT DIIS 0.15E+00 1.4 0.00000294 -3800.0022110399 -3.54E-05
13 OT DIIS 0.15E+00 1.4 0.00000178 -3800.0022257461 -1.47E-05
14 OT DIIS 0.15E+00 1.4 0.00000117 -3800.0022304949 -4.75E-06
15 OT DIIS 0.15E+00 1.4 0.00000086 -3800.0022322809 -1.79E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999503 0.0000000497
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000491
Total charge density g-space grids: 0.0000000491
Overlap energy of the core charge distribution: 0.00001121017288
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.77373514828287
Hartree energy: 4107.09129559563735
Exchange-correlation energy: -928.39318985303908
Total energy: -3800.00223228092364
outer SCF iter = 1 RMS gradient = 0.86E-06 energy = -3800.0022322809
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.002232280923636
MD| ***************************************************************************
MD| Step number 24596
MD| Time [fs] 12298.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.571647 22.672221
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000223228E+04 -0.380000044532E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00242873 -3794.5646452837 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139979 -3797.7054905790 -3.14E+00
3 OT DIIS 0.15E+00 1.4 0.00055223 -3799.4027896099 -1.70E+00
4 OT DIIS 0.15E+00 1.4 0.00030898 -3799.7529138305 -3.50E-01
5 OT DIIS 0.15E+00 1.4 0.00018134 -3799.8958791365 -1.43E-01
6 OT DIIS 0.15E+00 1.4 0.00009473 -3799.9566107750 -6.07E-02
7 OT DIIS 0.15E+00 1.4 0.00005215 -3799.9724248599 -1.58E-02
8 OT DIIS 0.15E+00 1.4 0.00002746 -3799.9773616279 -4.94E-03
9 OT DIIS 0.15E+00 1.4 0.00001416 -3799.9787641484 -1.40E-03
10 OT DIIS 0.15E+00 1.4 0.00000894 -3799.9790799532 -3.16E-04
11 OT DIIS 0.15E+00 1.4 0.00000495 -3799.9792277409 -1.48E-04
12 OT DIIS 0.15E+00 1.4 0.00000272 -3799.9792751327 -4.74E-05
13 OT DIIS 0.15E+00 1.4 0.00000176 -3799.9792872037 -1.21E-05
14 OT DIIS 0.15E+00 1.4 0.00000123 -3799.9792918100 -4.61E-06
15 OT DIIS 0.15E+00 1.4 0.00000087 -3799.9792941614 -2.35E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999278 0.0000000722
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000716
Total charge density g-space grids: 0.0000000716
Overlap energy of the core charge distribution: 0.00001249232093
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.29733703104921
Hartree energy: 4108.16985002168349
Exchange-correlation energy: -927.97240932443469
Total energy: -3799.97929416135958
outer SCF iter = 1 RMS gradient = 0.87E-06 energy = -3799.9792941614
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.979294161359576
MD| ***************************************************************************
MD| Step number 24604
MD| Time [fs] 12302.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.901058 22.672811
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997929416E+04 -0.380000043972E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00245756 -3794.4210240221 -3.79E+03
2 OT DIIS 0.15E+00 1.3 0.00142160 -3797.6391161273 -3.22E+00
3 OT DIIS 0.15E+00 1.4 0.00056630 -3799.3987818111 -1.76E+00
4 OT DIIS 0.15E+00 1.4 0.00031612 -3799.7680396769 -3.69E-01
5 OT DIIS 0.15E+00 1.4 0.00018352 -3799.9191584283 -1.51E-01
6 OT DIIS 0.15E+00 1.4 0.00009537 -3799.9817148699 -6.26E-02
7 OT DIIS 0.15E+00 1.4 0.00005250 -3799.9978484199 -1.61E-02
8 OT DIIS 0.15E+00 1.4 0.00002739 -3800.0028937162 -5.05E-03
9 OT DIIS 0.15E+00 1.4 0.00001414 -3800.0042930137 -1.40E-03
10 OT DIIS 0.15E+00 1.4 0.00000868 -3800.0046177361 -3.25E-04
11 OT DIIS 0.15E+00 1.4 0.00000465 -3800.0047574635 -1.40E-04
12 OT DIIS 0.15E+00 1.4 0.00000307 -3800.0047909626 -3.35E-05
13 OT DIIS 0.15E+00 1.4 0.00000154 -3800.0048092030 -1.82E-05
14 OT DIIS 0.15E+00 1.4 0.00000100 -3800.0048126724 -3.47E-06
*** SCF run converged in 14 steps ***
Electronic density on regular grids: -1780.0000000118 -0.0000000118
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000124
Total charge density g-space grids: -0.0000000124
Overlap energy of the core charge distribution: 0.00001263667466
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.51128946422341
Hartree energy: 4107.25419142027567
Exchange-correlation energy: -928.29622181162358
Total energy: -3800.00481267242867
outer SCF iter = 1 RMS gradient = 0.10E-05 energy = -3800.0048126724
outer SCF loop converged in 1 iterations or 14 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.004812672428670
MD| ***************************************************************************
MD| Step number 24612
MD| Time [fs] 12306.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 22.193544 22.672684
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000481267E+04 -0.380000044087E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243791 -3794.5710753254 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140162 -3797.7310457508 -3.16E+00
3 OT DIIS 0.15E+00 1.4 0.00055750 -3799.4278764255 -1.70E+00
4 OT DIIS 0.15E+00 1.4 0.00030966 -3799.7840777673 -3.56E-01
5 OT DIIS 0.15E+00 1.4 0.00018098 -3799.9274442756 -1.43E-01
6 OT DIIS 0.15E+00 1.4 0.00009530 -3799.9874451088 -6.00E-02
7 OT DIIS 0.15E+00 1.4 0.00005319 -3800.0034841973 -1.60E-02
8 OT DIIS 0.15E+00 1.4 0.00002804 -3800.0086818317 -5.20E-03
9 OT DIIS 0.15E+00 1.4 0.00001457 -3800.0101570497 -1.48E-03
10 OT DIIS 0.15E+00 1.4 0.00000918 -3800.0104950273 -3.38E-04
11 OT DIIS 0.15E+00 1.4 0.00000510 -3800.0106524034 -1.57E-04
12 OT DIIS 0.15E+00 1.4 0.00000300 -3800.0107012879 -4.89E-05
13 OT DIIS 0.15E+00 1.4 0.00000202 -3800.0107157661 -1.45E-05
14 OT DIIS 0.15E+00 1.4 0.00000138 -3800.0107224876 -6.72E-06
15 OT DIIS 0.15E+00 1.4 0.00000102 -3800.0107253825 -2.89E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1779.9999999440 0.0000000560
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000554
Total charge density g-space grids: 0.0000000554
Overlap energy of the core charge distribution: 0.00001138291400
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.06558577955320
Hartree energy: 4107.55807447695406
Exchange-correlation energy: -928.16031263989953
Total energy: -3800.01072538245626
outer SCF iter = 1 RMS gradient = 0.10E-05 energy = -3800.0107253825
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.1 0.00000073 -3800.0107273660 -1.98E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1779.9999999440 0.0000000560
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000554
Total charge density g-space grids: 0.0000000554
Overlap energy of the core charge distribution: 0.00001138291400
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.06551923602001
Hartree energy: 4107.55813691677213
Exchange-correlation energy: -928.16031051972004
Total energy: -3800.01072736599235
outer SCF iter = 2 RMS gradient = 0.73E-06 energy = -3800.0107273660
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.010727365992352
MD| ***************************************************************************
MD| Step number 24620
MD| Time [fs] 12310.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.970279 22.673553
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001072737E+04 -0.380000044358E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00239326 -3794.7250788708 -3.79E+03
2 OT DIIS 0.15E+00 1.3 0.00137613 -3797.7687125965 -3.04E+00
3 OT DIIS 0.15E+00 1.4 0.00055186 -3799.4059799159 -1.64E+00
4 OT DIIS 0.15E+00 1.4 0.00030613 -3799.7551090596 -3.49E-01
5 OT DIIS 0.15E+00 1.4 0.00017901 -3799.8949059058 -1.40E-01
6 OT DIIS 0.15E+00 1.4 0.00009339 -3799.9541191999 -5.92E-02
7 OT DIIS 0.15E+00 1.4 0.00005183 -3799.9696131555 -1.55E-02
8 OT DIIS 0.15E+00 1.4 0.00002714 -3799.9745773218 -4.96E-03
9 OT DIIS 0.15E+00 1.4 0.00001414 -3799.9759611997 -1.38E-03
10 OT DIIS 0.15E+00 1.4 0.00000880 -3799.9762887024 -3.28E-04
11 OT DIIS 0.15E+00 1.4 0.00000491 -3799.9764346831 -1.46E-04
12 OT DIIS 0.15E+00 1.4 0.00000335 -3799.9764731121 -3.84E-05
13 OT DIIS 0.15E+00 1.4 0.00000184 -3799.9764964840 -2.34E-05
14 OT DIIS 0.15E+00 1.4 0.00000130 -3799.9765020668 -5.58E-06
15 OT DIIS 0.15E+00 1.4 0.00000099 -3799.9765047017 -2.63E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999840 0.0000000160
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000154
Total charge density g-space grids: 0.0000000154
Overlap energy of the core charge distribution: 0.00001188644263
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.25904009190072
Hartree energy: 4107.45556314397254
Exchange-correlation energy: -928.21703544204706
Total energy: -3799.97650470170902
outer SCF iter = 1 RMS gradient = 0.99E-06 energy = -3799.9765047017
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.976504701709018
MD| ***************************************************************************
MD| Step number 24628
MD| Time [fs] 12314.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.622569 22.673803
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997650470E+04 -0.380000043728E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00238631 -3794.7813254177 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00136930 -3797.8069886982 -3.03E+00
3 OT DIIS 0.15E+00 1.4 0.00054393 -3799.4221896902 -1.62E+00
4 OT DIIS 0.15E+00 1.4 0.00030190 -3799.7598810263 -3.38E-01
5 OT DIIS 0.15E+00 1.4 0.00017967 -3799.8930829115 -1.33E-01
6 OT DIIS 0.15E+00 1.4 0.00009453 -3799.9521993086 -5.91E-02
7 OT DIIS 0.15E+00 1.4 0.00005185 -3799.9681385793 -1.59E-02
8 OT DIIS 0.15E+00 1.4 0.00002700 -3799.9730785199 -4.94E-03
9 OT DIIS 0.15E+00 1.4 0.00001391 -3799.9744347496 -1.36E-03
10 OT DIIS 0.15E+00 1.4 0.00000875 -3799.9747388914 -3.04E-04
11 OT DIIS 0.15E+00 1.4 0.00000480 -3799.9748804832 -1.42E-04
12 OT DIIS 0.15E+00 1.4 0.00000267 -3799.9749240619 -4.36E-05
13 OT DIIS 0.15E+00 1.4 0.00000168 -3799.9749357182 -1.17E-05
14 OT DIIS 0.15E+00 1.4 0.00000112 -3799.9749398297 -4.11E-06
15 OT DIIS 0.15E+00 1.4 0.00000079 -3799.9749415667 -1.74E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000302 -0.0000000302
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000308
Total charge density g-space grids: -0.0000000308
Overlap energy of the core charge distribution: 0.00001278591133
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.67707892171347
Hartree energy: 4107.16500214880398
Exchange-correlation energy: -928.34295104112653
Total energy: -3799.97494156667608
outer SCF iter = 1 RMS gradient = 0.79E-06 energy = -3799.9749415667
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.974941566676080
MD| ***************************************************************************
MD| Step number 24636
MD| Time [fs] 12318.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.693923 22.674071
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997494157E+04 -0.380000043059E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243517 -3794.4965109470 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140664 -3797.6557374934 -3.16E+00
3 OT DIIS 0.15E+00 1.4 0.00055664 -3799.3749698613 -1.72E+00
4 OT DIIS 0.15E+00 1.4 0.00031119 -3799.7315662058 -3.57E-01
5 OT DIIS 0.15E+00 1.4 0.00018063 -3799.8787576465 -1.47E-01
6 OT DIIS 0.15E+00 1.4 0.00009490 -3799.9391355613 -6.04E-02
7 OT DIIS 0.15E+00 1.4 0.00005255 -3799.9551139796 -1.60E-02
8 OT DIIS 0.15E+00 1.4 0.00002740 -3799.9601851653 -5.07E-03
9 OT DIIS 0.15E+00 1.4 0.00001407 -3799.9615873498 -1.40E-03
10 OT DIIS 0.15E+00 1.4 0.00000890 -3799.9618968305 -3.09E-04
11 OT DIIS 0.15E+00 1.4 0.00000476 -3799.9620459222 -1.49E-04
12 OT DIIS 0.15E+00 1.4 0.00000301 -3799.9620834345 -3.75E-05
13 OT DIIS 0.15E+00 1.4 0.00000179 -3799.9620988714 -1.54E-05
14 OT DIIS 0.15E+00 1.4 0.00000116 -3799.9621035760 -4.70E-06
15 OT DIIS 0.15E+00 1.4 0.00000085 -3799.9621052467 -1.67E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000528 -0.0000000528
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000535
Total charge density g-space grids: -0.0000000535
Overlap energy of the core charge distribution: 0.00001418465741
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.73343417247452
Hartree energy: 4107.85740458928740
Exchange-correlation energy: -928.07887381109390
Total energy: -3799.96210524665275
outer SCF iter = 1 RMS gradient = 0.85E-06 energy = -3799.9621052467
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.962105246652754
MD| ***************************************************************************
MD| Step number 24644
MD| Time [fs] 12322.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.520899 22.674293
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379996210525E+04 -0.380000042055E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00248813 -3794.2804365172 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00144064 -3797.5818879969 -3.30E+00
3 OT DIIS 0.15E+00 1.4 0.00057241 -3799.3897008099 -1.81E+00
4 OT DIIS 0.15E+00 1.4 0.00032135 -3799.7666711492 -3.77E-01
5 OT DIIS 0.15E+00 1.4 0.00019117 -3799.9196439236 -1.53E-01
6 OT DIIS 0.15E+00 1.4 0.00009947 -3799.9877710138 -6.81E-02
7 OT DIIS 0.15E+00 1.4 0.00005418 -3800.0055041997 -1.77E-02
8 OT DIIS 0.15E+00 1.4 0.00002803 -3800.0109089960 -5.40E-03
9 OT DIIS 0.15E+00 1.4 0.00001452 -3800.0123696872 -1.46E-03
10 OT DIIS 0.15E+00 1.4 0.00000922 -3800.0126995192 -3.30E-04
11 OT DIIS 0.15E+00 1.4 0.00000501 -3800.0128594939 -1.60E-04
12 OT DIIS 0.15E+00 1.4 0.00000305 -3800.0129040352 -4.45E-05
13 OT DIIS 0.15E+00 1.4 0.00000188 -3800.0129200480 -1.60E-05
14 OT DIIS 0.15E+00 1.4 0.00000131 -3800.0129251900 -5.14E-06
15 OT DIIS 0.15E+00 1.4 0.00000097 -3800.0129275545 -2.36E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999492 0.0000000508
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000502
Total charge density g-space grids: 0.0000000502
Overlap energy of the core charge distribution: 0.00001251930038
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.10002198194570
Hartree energy: 4106.82523580697853
Exchange-correlation energy: -928.46411348078095
Total energy: -3800.01292755453505
outer SCF iter = 1 RMS gradient = 0.97E-06 energy = -3800.0129275545
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.012927554535054
MD| ***************************************************************************
MD| Step number 24652
MD| Time [fs] 12326.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.931727 22.674883
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001292755E+04 -0.380000042382E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00245650 -3794.4619744840 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141778 -3797.6757278089 -3.21E+00
3 OT DIIS 0.15E+00 1.4 0.00056199 -3799.4201083198 -1.74E+00
4 OT DIIS 0.15E+00 1.4 0.00031274 -3799.7832120549 -3.63E-01
5 OT DIIS 0.15E+00 1.4 0.00018261 -3799.9300059200 -1.47E-01
6 OT DIIS 0.15E+00 1.4 0.00009657 -3799.9911809123 -6.12E-02
7 OT DIIS 0.15E+00 1.4 0.00005364 -3800.0077592292 -1.66E-02
8 OT DIIS 0.15E+00 1.4 0.00002801 -3800.0130839006 -5.32E-03
9 OT DIIS 0.15E+00 1.4 0.00001455 -3800.0145573721 -1.47E-03
10 OT DIIS 0.15E+00 1.4 0.00000926 -3800.0148914542 -3.34E-04
11 OT DIIS 0.15E+00 1.4 0.00000504 -3800.0150536195 -1.62E-04
12 OT DIIS 0.15E+00 1.4 0.00000298 -3800.0150998679 -4.62E-05
13 OT DIIS 0.15E+00 1.4 0.00000192 -3800.0151142463 -1.44E-05
14 OT DIIS 0.15E+00 1.4 0.00000127 -3800.0151199029 -5.66E-06
15 OT DIIS 0.15E+00 1.4 0.00000093 -3800.0151220604 -2.16E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999398 0.0000000602
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000596
Total charge density g-space grids: 0.0000000596
Overlap energy of the core charge distribution: 0.00001127612854
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.84147430022858
Hartree energy: 4107.71094677135989
Exchange-correlation energy: -928.09347002618279
Total energy: -3800.01512206044436
outer SCF iter = 1 RMS gradient = 0.93E-06 energy = -3800.0151220604
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.015122060444355
MD| ***************************************************************************
MD| Step number 24660
MD| Time [fs] 12330.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.530749 22.675106
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001512206E+04 -0.380000042765E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00241197 -3794.6650063337 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138766 -3797.7576601384 -3.09E+00
3 OT DIIS 0.15E+00 1.4 0.00055319 -3799.4234844360 -1.67E+00
4 OT DIIS 0.15E+00 1.4 0.00030638 -3799.7744383049 -3.51E-01
5 OT DIIS 0.15E+00 1.4 0.00017679 -3799.9159806292 -1.42E-01
6 OT DIIS 0.15E+00 1.4 0.00009249 -3799.9733094044 -5.73E-02
7 OT DIIS 0.15E+00 1.4 0.00005144 -3799.9883798844 -1.51E-02
8 OT DIIS 0.15E+00 1.4 0.00002678 -3799.9932467215 -4.87E-03
9 OT DIIS 0.15E+00 1.4 0.00001384 -3799.9945919018 -1.35E-03
10 OT DIIS 0.15E+00 1.4 0.00000859 -3799.9949015235 -3.10E-04
11 OT DIIS 0.15E+00 1.4 0.00000464 -3799.9950403005 -1.39E-04
12 OT DIIS 0.15E+00 1.4 0.00000310 -3799.9950735532 -3.33E-05
13 OT DIIS 0.15E+00 1.4 0.00000159 -3799.9950924480 -1.89E-05
14 OT DIIS 0.15E+00 1.4 0.00000104 -3799.9950962967 -3.85E-06
15 OT DIIS 0.15E+00 1.4 0.00000076 -3799.9950977281 -1.43E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000729 -0.0000000729
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000735
Total charge density g-space grids: -0.0000000735
Overlap energy of the core charge distribution: 0.00001425081627
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.68207964539397
Hartree energy: 4107.12953167012984
Exchange-correlation energy: -928.33263891249771
Total energy: -3799.99509772813599
outer SCF iter = 1 RMS gradient = 0.76E-06 energy = -3799.9950977281
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.995097728135988
MD| ***************************************************************************
MD| Step number 24668
MD| Time [fs] 12334.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.035048 22.675721
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999509773E+04 -0.380000042627E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00245774 -3794.4616846066 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141477 -3797.6755726363 -3.21E+00
3 OT DIIS 0.15E+00 1.4 0.00056096 -3799.4063876354 -1.73E+00
4 OT DIIS 0.15E+00 1.4 0.00031134 -3799.7673931450 -3.61E-01
5 OT DIIS 0.15E+00 1.4 0.00018291 -3799.9111909964 -1.44E-01
6 OT DIIS 0.15E+00 1.4 0.00009588 -3799.9724461235 -6.13E-02
7 OT DIIS 0.15E+00 1.4 0.00005264 -3799.9887428699 -1.63E-02
8 OT DIIS 0.15E+00 1.4 0.00002744 -3799.9938250636 -5.08E-03
9 OT DIIS 0.15E+00 1.4 0.00001418 -3799.9952337401 -1.41E-03
10 OT DIIS 0.15E+00 1.4 0.00000910 -3799.9955474243 -3.14E-04
11 OT DIIS 0.15E+00 1.4 0.00000507 -3799.9957032098 -1.56E-04
12 OT DIIS 0.15E+00 1.4 0.00000289 -3799.9957531574 -4.99E-05
13 OT DIIS 0.15E+00 2.9 0.00000189 -3799.9957673100 -1.42E-05
14 OT DIIS 0.15E+00 1.4 0.00000133 -3799.9957728594 -5.55E-06
15 OT DIIS 0.15E+00 1.4 0.00000099 -3799.9957754910 -2.63E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999463 0.0000000537
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000531
Total charge density g-space grids: 0.0000000531
Overlap energy of the core charge distribution: 0.00001416906052
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.00240980234958
Hartree energy: 4106.91136697411639
Exchange-correlation energy: -928.43548205458819
Total energy: -3799.99577549104060
outer SCF iter = 1 RMS gradient = 0.99E-06 energy = -3799.9957754910
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.995775491040604
MD| ***************************************************************************
MD| Step number 24676
MD| Time [fs] 12338.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.083229 22.676346
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999577549E+04 -0.380000042506E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00251055 -3794.1767927407 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00145086 -3797.5348900198 -3.36E+00
3 OT DIIS 0.15E+00 1.4 0.00057503 -3799.3648437205 -1.83E+00
4 OT DIIS 0.15E+00 1.4 0.00032247 -3799.7446071118 -3.80E-01
5 OT DIIS 0.15E+00 1.4 0.00018715 -3799.9024433594 -1.58E-01
6 OT DIIS 0.15E+00 1.4 0.00009734 -3799.9674955761 -6.51E-02
7 OT DIIS 0.15E+00 1.4 0.00005389 -3799.9842291128 -1.67E-02
8 OT DIIS 0.15E+00 1.4 0.00002813 -3799.9895431437 -5.31E-03
9 OT DIIS 0.15E+00 1.4 0.00001452 -3799.9910153990 -1.47E-03
10 OT DIIS 0.15E+00 1.4 0.00000908 -3799.9913505940 -3.35E-04
11 OT DIIS 0.15E+00 1.4 0.00000484 -3799.9915059437 -1.55E-04
12 OT DIIS 0.15E+00 1.4 0.00000317 -3799.9915428693 -3.69E-05
13 OT DIIS 0.15E+00 1.4 0.00000176 -3799.9915612192 -1.83E-05
14 OT DIIS 0.15E+00 1.4 0.00000115 -3799.9915657212 -4.50E-06
15 OT DIIS 0.15E+00 1.4 0.00000083 -3799.9915674071 -1.69E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000663 -0.0000000663
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000669
Total charge density g-space grids: -0.0000000669
Overlap energy of the core charge distribution: 0.00001212664781
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.53204173587892
Hartree energy: 4107.97393870327141
Exchange-correlation energy: -928.02347559096472
Total energy: -3799.99156740714488
outer SCF iter = 1 RMS gradient = 0.83E-06 energy = -3799.9915674071
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.991567407144885
MD| ***************************************************************************
MD| Step number 24684
MD| Time [fs] 12342.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.561317 22.676576
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999156741E+04 -0.380000042276E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00246461 -3794.3906965703 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142678 -3797.6310505381 -3.24E+00
3 OT DIIS 0.15E+00 1.4 0.00056356 -3799.4019053509 -1.77E+00
4 OT DIIS 0.15E+00 1.4 0.00031624 -3799.7651719197 -3.63E-01
5 OT DIIS 0.15E+00 1.4 0.00019107 -3799.9096288388 -1.44E-01
6 OT DIIS 0.15E+00 1.4 0.00009892 -3799.9772933495 -6.77E-02
7 OT DIIS 0.15E+00 1.4 0.00005355 -3799.9948226580 -1.75E-02
8 OT DIIS 0.15E+00 1.4 0.00002769 -3800.0000954003 -5.27E-03
9 OT DIIS 0.15E+00 1.4 0.00001438 -3800.0015161347 -1.42E-03
10 OT DIIS 0.15E+00 1.4 0.00000907 -3800.0018420122 -3.26E-04
11 OT DIIS 0.15E+00 1.4 0.00000498 -3800.0019946784 -1.53E-04
12 OT DIIS 0.15E+00 1.4 0.00000274 -3800.0020425501 -4.79E-05
13 OT DIIS 0.15E+00 1.4 0.00000169 -3800.0020554806 -1.29E-05
14 OT DIIS 0.15E+00 1.4 0.00000118 -3800.0020595853 -4.10E-06
15 OT DIIS 0.15E+00 1.4 0.00000084 -3800.0020616547 -2.07E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000001 -0.0000000001
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000008
Total charge density g-space grids: -0.0000000008
Overlap energy of the core charge distribution: 0.00001431685106
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.20168444710907
Hartree energy: 4106.75475284674212
Exchange-correlation energy: -928.48442888344880
Total energy: -3800.00206165472491
outer SCF iter = 1 RMS gradient = 0.84E-06 energy = -3800.0020616547
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.002061654724912
MD| ***************************************************************************
MD| Step number 24692
MD| Time [fs] 12346.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.565512 22.676806
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000206165E+04 -0.380000042319E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00239871 -3794.6376795115 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138867 -3797.7066913534 -3.07E+00
3 OT DIIS 0.15E+00 1.4 0.00054687 -3799.3853686285 -1.68E+00
4 OT DIIS 0.15E+00 1.4 0.00030523 -3799.7290404776 -3.44E-01
5 OT DIIS 0.15E+00 1.4 0.00017948 -3799.8683951136 -1.39E-01
6 OT DIIS 0.15E+00 1.4 0.00009437 -3799.9278884010 -5.95E-02
7 OT DIIS 0.15E+00 1.4 0.00005185 -3799.9438032285 -1.59E-02
8 OT DIIS 0.15E+00 1.4 0.00002710 -3799.9487463689 -4.94E-03
9 OT DIIS 0.15E+00 1.4 0.00001404 -3799.9501202572 -1.37E-03
10 OT DIIS 0.15E+00 1.4 0.00000897 -3799.9504289260 -3.09E-04
11 OT DIIS 0.15E+00 1.4 0.00000493 -3799.9505804593 -1.52E-04
12 OT DIIS 0.15E+00 1.4 0.00000284 -3799.9506262759 -4.58E-05
13 OT DIIS 0.15E+00 1.4 0.00000185 -3799.9506395193 -1.32E-05
14 OT DIIS 0.15E+00 1.4 0.00000126 -3799.9506447423 -5.22E-06
15 OT DIIS 0.15E+00 1.4 0.00000093 -3799.9506469626 -2.22E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998421 0.0000001579
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001573
Total charge density g-space grids: 0.0000001573
Overlap energy of the core charge distribution: 0.00001609128684
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.22475105204285
Hartree energy: 4107.47452291868285
Exchange-correlation energy: -928.17585264265597
Total energy: -3799.95064696262261
outer SCF iter = 1 RMS gradient = 0.93E-06 energy = -3799.9506469626
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.950646962622614
MD| ***************************************************************************
MD| Step number 24700
MD| Time [fs] 12350.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 27.311582 22.678002
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379995064696E+04 -0.380000041033E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00241948 -3794.5796406249 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139666 -3797.6964321125 -3.12E+00
3 OT DIIS 0.15E+00 1.4 0.00055358 -3799.3907575062 -1.69E+00
4 OT DIIS 0.15E+00 1.4 0.00030889 -3799.7425172210 -3.52E-01
5 OT DIIS 0.15E+00 1.4 0.00017847 -3799.8875840569 -1.45E-01
6 OT DIIS 0.15E+00 1.4 0.00009313 -3799.9466532349 -5.91E-02
7 OT DIIS 0.15E+00 1.4 0.00005169 -3799.9619854982 -1.53E-02
8 OT DIIS 0.15E+00 1.4 0.00002700 -3799.9668868590 -4.90E-03
9 OT DIIS 0.15E+00 1.4 0.00001401 -3799.9682474373 -1.36E-03
10 OT DIIS 0.15E+00 1.4 0.00000854 -3799.9685730266 -3.26E-04
11 OT DIIS 0.15E+00 1.4 0.00000469 -3799.9687085809 -1.36E-04
12 OT DIIS 0.15E+00 1.4 0.00000314 -3799.9687429388 -3.44E-05
13 OT DIIS 0.15E+00 1.4 0.00000158 -3799.9687628744 -1.99E-05
14 OT DIIS 0.15E+00 1.4 0.00000105 -3799.9687667726 -3.90E-06
15 OT DIIS 0.15E+00 1.4 0.00000076 -3799.9687683566 -1.58E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999094 0.0000000906
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000899
Total charge density g-space grids: 0.0000000899
Overlap energy of the core charge distribution: 0.00001391433831
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.79397630666745
Hartree energy: 4107.05448220862309
Exchange-correlation energy: -928.34315640423893
Total energy: -3799.96876835658850
outer SCF iter = 1 RMS gradient = 0.76E-06 energy = -3799.9687683566
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.968768356588498
MD| ***************************************************************************
MD| Step number 24708
MD| Time [fs] 12354.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.703052 22.678266
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379996876836E+04 -0.380000040218E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00251019 -3794.1812602181 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00144877 -3797.5372729732 -3.36E+00
3 OT DIIS 0.15E+00 1.4 0.00057345 -3799.3573934192 -1.82E+00
4 OT DIIS 0.15E+00 1.4 0.00031970 -3799.7340712860 -3.77E-01
5 OT DIIS 0.15E+00 1.4 0.00018840 -3799.8860333023 -1.52E-01
6 OT DIIS 0.15E+00 1.4 0.00009846 -3799.9515390668 -6.55E-02
7 OT DIIS 0.15E+00 1.4 0.00005396 -3799.9687995350 -1.73E-02
8 OT DIIS 0.15E+00 1.4 0.00002808 -3799.9741318765 -5.33E-03
9 OT DIIS 0.15E+00 1.4 0.00001447 -3799.9755977438 -1.47E-03
10 OT DIIS 0.15E+00 1.4 0.00000920 -3799.9759232111 -3.25E-04
11 OT DIIS 0.15E+00 1.4 0.00000500 -3799.9760812836 -1.58E-04
12 OT DIIS 0.15E+00 1.4 0.00000286 -3799.9761277577 -4.65E-05
13 OT DIIS 0.15E+00 1.4 0.00000182 -3799.9761409810 -1.32E-05
14 OT DIIS 0.15E+00 1.4 0.00000121 -3799.9761458368 -4.86E-06
15 OT DIIS 0.15E+00 1.4 0.00000088 -3799.9761477782 -1.94E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998998 0.0000001002
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000996
Total charge density g-space grids: 0.0000000996
Overlap energy of the core charge distribution: 0.00001122068236
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.91411644566733
Hartree energy: 4106.98366198796703
Exchange-correlation energy: -928.39985305051630
Total energy: -3799.97614777817898
outer SCF iter = 1 RMS gradient = 0.88E-06 energy = -3799.9761477782
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.976147778178984
MD| ***************************************************************************
MD| Step number 24716
MD| Time [fs] 12358.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.997412 22.678863
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997614778E+04 -0.380000039594E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00252527 -3794.0864615497 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00146392 -3797.4889028252 -3.40E+00
3 OT DIIS 0.15E+00 1.4 0.00057969 -3799.3579962551 -1.87E+00
4 OT DIIS 0.15E+00 1.4 0.00032571 -3799.7437767739 -3.86E-01
5 OT DIIS 0.15E+00 1.4 0.00019207 -3799.9022724921 -1.58E-01
6 OT DIIS 0.15E+00 1.4 0.00010029 -3799.9708160656 -6.85E-02
7 OT DIIS 0.15E+00 1.4 0.00005505 -3799.9887408265 -1.79E-02
8 OT DIIS 0.15E+00 1.4 0.00002867 -3799.9943016799 -5.56E-03
9 OT DIIS 0.15E+00 1.4 0.00001487 -3799.9958298581 -1.53E-03
10 OT DIIS 0.15E+00 1.4 0.00000944 -3799.9961776987 -3.48E-04
11 OT DIIS 0.15E+00 1.4 0.00000512 -3799.9963462085 -1.69E-04
12 OT DIIS 0.15E+00 1.4 0.00000317 -3799.9963919460 -4.57E-05
13 OT DIIS 0.15E+00 1.4 0.00000198 -3799.9964092587 -1.73E-05
14 OT DIIS 0.15E+00 1.4 0.00000136 -3799.9964151356 -5.88E-06
15 OT DIIS 0.15E+00 1.4 0.00000100 -3799.9964177030 -2.57E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1779.9999999881 0.0000000119
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000113
Total charge density g-space grids: 0.0000000113
Overlap energy of the core charge distribution: 0.00001165425101
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.54622313754226
Hartree energy: 4107.94859655505388
Exchange-correlation energy: -928.01716466782909
Total energy: -3799.99641770296057
outer SCF iter = 1 RMS gradient = 0.10E-05 energy = -3799.9964177030
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.1 0.00000070 -3799.9964194893 -1.79E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1779.9999999881 0.0000000119
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000113
Total charge density g-space grids: 0.0000000113
Overlap energy of the core charge distribution: 0.00001165425101
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.54675489379906
Hartree energy: 4107.94816130751587
Exchange-correlation energy: -928.01726296288405
Total energy: -3799.99641948929639
outer SCF iter = 2 RMS gradient = 0.70E-06 energy = -3799.9964194893
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.996419489296386
MD| ***************************************************************************
MD| Step number 24724
MD| Time [fs] 12362.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.522986 22.679593
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999641949E+04 -0.380000039492E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00240478 -3794.6811523746 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139352 -3797.7670386694 -3.09E+00
3 OT DIIS 0.15E+00 1.4 0.00054934 -3799.4584514634 -1.69E+00
4 OT DIIS 0.15E+00 1.4 0.00031066 -3799.8035264626 -3.45E-01
5 OT DIIS 0.15E+00 1.4 0.00018426 -3799.9473385546 -1.44E-01
6 OT DIIS 0.15E+00 1.4 0.00009624 -3800.0105089278 -6.32E-02
7 OT DIIS 0.15E+00 1.4 0.00005283 -3800.0270462530 -1.65E-02
8 OT DIIS 0.15E+00 1.4 0.00002763 -3800.0321703335 -5.12E-03
9 OT DIIS 0.15E+00 1.4 0.00001442 -3800.0335943480 -1.42E-03
10 OT DIIS 0.15E+00 1.4 0.00000916 -3800.0339241607 -3.30E-04
11 OT DIIS 0.15E+00 1.4 0.00000506 -3800.0340820239 -1.58E-04
12 OT DIIS 0.15E+00 1.4 0.00000284 -3800.0341313978 -4.94E-05
13 OT DIIS 0.15E+00 1.4 0.00000182 -3800.0341450007 -1.36E-05
14 OT DIIS 0.15E+00 1.4 0.00000127 -3800.0341500077 -5.01E-06
15 OT DIIS 0.15E+00 1.4 0.00000092 -3800.0341523910 -2.38E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998692 0.0000001308
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001302
Total charge density g-space grids: 0.0000001302
Overlap energy of the core charge distribution: 0.00001503225777
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.15059261939496
Hartree energy: 4106.75938937595038
Exchange-correlation energy: -928.47006503665057
Total energy: -3800.03415239102560
outer SCF iter = 1 RMS gradient = 0.92E-06 energy = -3800.0341523910
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.034152391025600
MD| ***************************************************************************
MD| Step number 24732
MD| Time [fs] 12366.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.053179 22.679944
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003415239E+04 -0.380000040357E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00238311 -3794.7389006915 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137631 -3797.7646899385 -3.03E+00
3 OT DIIS 0.15E+00 1.4 0.00054204 -3799.4088833539 -1.64E+00
4 OT DIIS 0.15E+00 1.4 0.00030565 -3799.7446106632 -3.36E-01
5 OT DIIS 0.15E+00 1.4 0.00017773 -3799.8863984914 -1.42E-01
6 OT DIIS 0.15E+00 1.4 0.00009233 -3799.9451492789 -5.88E-02
7 OT DIIS 0.15E+00 1.4 0.00005144 -3799.9601622818 -1.50E-02
8 OT DIIS 0.15E+00 1.4 0.00002730 -3799.9649826144 -4.82E-03
9 OT DIIS 0.15E+00 1.4 0.00001424 -3799.9663837732 -1.40E-03
10 OT DIIS 0.15E+00 1.4 0.00000896 -3799.9667088689 -3.25E-04
11 OT DIIS 0.15E+00 1.4 0.00000486 -3799.9668609592 -1.52E-04
12 OT DIIS 0.15E+00 1.4 0.00000298 -3799.9669022597 -4.13E-05
13 OT DIIS 0.15E+00 1.4 0.00000190 -3799.9669166044 -1.43E-05
14 OT DIIS 0.15E+00 1.4 0.00000124 -3799.9669221547 -5.55E-06
15 OT DIIS 0.15E+00 1.4 0.00000090 -3799.9669242221 -2.07E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999957 0.0000000043
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000037
Total charge density g-space grids: 0.0000000037
Overlap energy of the core charge distribution: 0.00001255263898
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.20985842967320
Hartree energy: 4107.47691745661086
Exchange-correlation energy: -928.17962827903852
Total energy: -3799.96692422209435
outer SCF iter = 1 RMS gradient = 0.90E-06 energy = -3799.9669242221
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.966924222094349
MD| ***************************************************************************
MD| Step number 24740
MD| Time [fs] 12370.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.419780 22.680133
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379996692422E+04 -0.380000039501E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00251293 -3794.1941883718 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00144909 -3797.5561554819 -3.36E+00
3 OT DIIS 0.15E+00 1.4 0.00056990 -3799.3759498771 -1.82E+00
4 OT DIIS 0.15E+00 1.4 0.00031930 -3799.7460849859 -3.70E-01
5 OT DIIS 0.15E+00 1.4 0.00018682 -3799.8989952141 -1.53E-01
6 OT DIIS 0.15E+00 1.4 0.00009702 -3799.9638264492 -6.48E-02
7 OT DIIS 0.15E+00 1.4 0.00005376 -3799.9804807770 -1.67E-02
8 OT DIIS 0.15E+00 1.4 0.00002830 -3799.9857674113 -5.29E-03
9 OT DIIS 0.15E+00 1.4 0.00001481 -3799.9872637982 -1.50E-03
10 OT DIIS 0.15E+00 1.4 0.00000928 -3799.9876191718 -3.55E-04
11 OT DIIS 0.15E+00 1.4 0.00000501 -3799.9877839386 -1.65E-04
12 OT DIIS 0.15E+00 1.4 0.00000336 -3799.9878237263 -3.98E-05
13 OT DIIS 0.15E+00 1.4 0.00000191 -3799.9878452655 -2.15E-05
14 OT DIIS 0.15E+00 1.4 0.00000132 -3799.9878509350 -5.67E-06
15 OT DIIS 0.15E+00 1.4 0.00000100 -3799.9878534787 -2.54E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001893 -0.0000001893
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001900
Total charge density g-space grids: -0.0000001900
Overlap energy of the core charge distribution: 0.00001170879787
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.62104852068387
Hartree energy: 4107.16937347444946
Exchange-correlation energy: -928.30420280061367
Total energy: -3799.98785347866033
outer SCF iter = 1 RMS gradient = 0.10E-05 energy = -3799.9878534787
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.987853478660327
MD| ***************************************************************************
MD| Step number 24748
MD| Time [fs] 12374.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.861276 22.680435
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998785348E+04 -0.380000039181E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00259670 -3793.7912467310 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00150082 -3797.3860662173 -3.59E+00
3 OT DIIS 0.15E+00 1.4 0.00058791 -3799.3417046712 -1.96E+00
4 OT DIIS 0.15E+00 1.4 0.00032872 -3799.7364327265 -3.95E-01
5 OT DIIS 0.15E+00 1.4 0.00019489 -3799.8963801508 -1.60E-01
6 OT DIIS 0.15E+00 1.4 0.00010168 -3799.9666279846 -7.02E-02
7 OT DIIS 0.15E+00 1.4 0.00005576 -3799.9850199306 -1.84E-02
8 OT DIIS 0.15E+00 1.4 0.00002925 -3799.9906895414 -5.67E-03
9 OT DIIS 0.15E+00 1.4 0.00001521 -3799.9922801470 -1.59E-03
10 OT DIIS 0.15E+00 1.5 0.00000963 -3799.9926450133 -3.65E-04
11 OT DIIS 0.15E+00 1.4 0.00000528 -3799.9928190169 -1.74E-04
12 OT DIIS 0.15E+00 1.4 0.00000298 -3799.9928718024 -5.28E-05
13 OT DIIS 0.15E+00 1.4 0.00000192 -3799.9928862074 -1.44E-05
14 OT DIIS 0.15E+00 1.4 0.00000129 -3799.9928917806 -5.57E-06
15 OT DIIS 0.15E+00 1.4 0.00000094 -3799.9928941134 -2.33E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000499 -0.0000000499
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000505
Total charge density g-space grids: -0.0000000505
Overlap energy of the core charge distribution: 0.00001231077629
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.34341607141369
Hartree energy: 4107.38693106939354
Exchange-correlation energy: -928.24916918296469
Total energy: -3799.99289411335940
outer SCF iter = 1 RMS gradient = 0.94E-06 energy = -3799.9928941134
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.992894113359398
MD| ***************************************************************************
MD| Step number 24756
MD| Time [fs] 12378.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.263958 22.680583
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999289411E+04 -0.380000038991E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00252737 -3794.0845285794 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00146550 -3797.4930664926 -3.41E+00
3 OT DIIS 0.15E+00 1.4 0.00057755 -3799.3665162651 -1.87E+00
4 OT DIIS 0.15E+00 1.4 0.00032639 -3799.7484841681 -3.82E-01
5 OT DIIS 0.15E+00 1.4 0.00019160 -3799.9091128002 -1.61E-01
6 OT DIIS 0.15E+00 1.4 0.00009929 -3799.9778578527 -6.87E-02
7 OT DIIS 0.15E+00 1.4 0.00005441 -3799.9954295689 -1.76E-02
8 OT DIIS 0.15E+00 1.4 0.00002860 -3800.0008314432 -5.40E-03
9 OT DIIS 0.15E+00 1.4 0.00001511 -3800.0023558556 -1.52E-03
10 OT DIIS 0.15E+00 1.4 0.00000963 -3800.0027233174 -3.67E-04
11 OT DIIS 0.15E+00 1.4 0.00000527 -3800.0029033132 -1.80E-04
12 OT DIIS 0.15E+00 1.4 0.00000351 -3800.0029492566 -4.59E-05
13 OT DIIS 0.15E+00 1.4 0.00000212 -3800.0029726438 -2.34E-05
14 OT DIIS 0.15E+00 1.4 0.00000150 -3800.0029798082 -7.16E-06
15 OT DIIS 0.15E+00 1.4 0.00000115 -3800.0029831812 -3.37E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000000476 -0.0000000476
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000482
Total charge density g-space grids: -0.0000000482
Overlap energy of the core charge distribution: 0.00001303924092
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.27607639406597
Hartree energy: 4107.42643410842902
Exchange-correlation energy: -928.23142234099441
Total energy: -3800.00298318123578
outer SCF iter = 1 RMS gradient = 0.11E-05 energy = -3800.0029831812
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.1 0.00000080 -3800.0029858660 -2.68E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000000476 -0.0000000476
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000482
Total charge density g-space grids: -0.0000000482
Overlap energy of the core charge distribution: 0.00001303924092
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.27659027920799
Hartree energy: 4107.42603253845300
Exchange-correlation energy: -928.23153734092625
Total energy: -3800.00298586600184
outer SCF iter = 2 RMS gradient = 0.80E-06 energy = -3800.0029858660
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.002985866001836
MD| ***************************************************************************
MD| Step number 24764
MD| Time [fs] 12382.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 26.009872 22.681429
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000298587E+04 -0.380000039057E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00240079 -3794.7255231260 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138963 -3797.8004418568 -3.07E+00
3 OT DIIS 0.15E+00 1.4 0.00054400 -3799.4800542640 -1.68E+00
4 OT DIIS 0.15E+00 1.4 0.00030644 -3799.8186436328 -3.39E-01
5 OT DIIS 0.15E+00 1.4 0.00017977 -3799.9600029724 -1.41E-01
6 OT DIIS 0.15E+00 1.4 0.00009466 -3800.0196698537 -5.97E-02
7 OT DIIS 0.15E+00 1.4 0.00005222 -3800.0355829285 -1.59E-02
8 OT DIIS 0.15E+00 1.4 0.00002761 -3800.0405666975 -4.98E-03
9 OT DIIS 0.15E+00 1.4 0.00001449 -3800.0420005012 -1.43E-03
10 OT DIIS 0.15E+00 1.4 0.00000930 -3800.0423350727 -3.35E-04
11 OT DIIS 0.15E+00 1.4 0.00000526 -3800.0424993775 -1.64E-04
12 OT DIIS 0.15E+00 1.4 0.00000294 -3800.0425557308 -5.64E-05
13 OT DIIS 0.15E+00 1.4 0.00000200 -3800.0425707421 -1.50E-05
14 OT DIIS 0.15E+00 1.4 0.00000146 -3800.0425772794 -6.54E-06
15 OT DIIS 0.15E+00 1.4 0.00000109 -3800.0425809724 -3.69E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000000633 -0.0000000633
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000639
Total charge density g-space grids: -0.0000000639
Overlap energy of the core charge distribution: 0.00001171371414
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.28495481448863
Hartree energy: 4107.38252973870294
Exchange-correlation energy: -928.23599285734565
Total energy: -3800.04258097241882
outer SCF iter = 1 RMS gradient = 0.11E-05 energy = -3800.0425809724
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.1 0.00000078 -3800.0425835612 -2.59E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000000633 -0.0000000633
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000639
Total charge density g-space grids: -0.0000000639
Overlap energy of the core charge distribution: 0.00001171371414
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.28538318324809
Hartree energy: 4107.38218383371168
Exchange-correlation energy: -928.23607790990582
Total energy: -3800.04258356121090
outer SCF iter = 2 RMS gradient = 0.78E-06 energy = -3800.0425835612
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.042583561210904
MD| ***************************************************************************
MD| Step number 24772
MD| Time [fs] 12386.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.322871 22.682098
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004258356E+04 -0.380000040126E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00233688 -3794.9424451386 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00135765 -3797.8587701691 -2.92E+00
3 OT DIIS 0.15E+00 1.4 0.00053527 -3799.4710696225 -1.61E+00
4 OT DIIS 0.15E+00 1.4 0.00030086 -3799.8003631837 -3.29E-01
5 OT DIIS 0.15E+00 1.4 0.00017616 -3799.9367344071 -1.36E-01
6 OT DIIS 0.15E+00 1.4 0.00009169 -3799.9945907106 -5.79E-02
7 OT DIIS 0.15E+00 1.4 0.00005043 -3800.0095788951 -1.50E-02
8 OT DIIS 0.15E+00 1.4 0.00002632 -3800.0142616240 -4.68E-03
9 OT DIIS 0.15E+00 1.4 0.00001361 -3800.0155604400 -1.30E-03
10 OT DIIS 0.15E+00 1.4 0.00000864 -3800.0158522925 -2.92E-04
11 OT DIIS 0.15E+00 1.4 0.00000464 -3800.0159945646 -1.42E-04
12 OT DIIS 0.15E+00 1.4 0.00000305 -3800.0160293057 -3.47E-05
13 OT DIIS 0.15E+00 1.4 0.00000173 -3800.0160467072 -1.74E-05
14 OT DIIS 0.15E+00 1.4 0.00000121 -3800.0160511097 -4.40E-06
15 OT DIIS 0.15E+00 1.4 0.00000090 -3800.0160531286 -2.02E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000686 -0.0000000686
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000692
Total charge density g-space grids: -0.0000000692
Overlap energy of the core charge distribution: 0.00001022602101
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.24216032018649
Hartree energy: 4107.42350019142214
Exchange-correlation energy: -928.20763948421018
Total energy: -3800.01605312855781
outer SCF iter = 1 RMS gradient = 0.90E-06 energy = -3800.0160531286
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.016053128557814
MD| ***************************************************************************
MD| Step number 24780
MD| Time [fs] 12390.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.110866 22.682460
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001605313E+04 -0.380000040522E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00234370 -3794.9721882028 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00135326 -3797.8979519732 -2.93E+00
3 OT DIIS 0.15E+00 1.4 0.00053573 -3799.4881288538 -1.59E+00
4 OT DIIS 0.15E+00 1.4 0.00029859 -3799.8177047040 -3.30E-01
5 OT DIIS 0.15E+00 1.4 0.00017411 -3799.9518256922 -1.34E-01
6 OT DIIS 0.15E+00 1.4 0.00009073 -3800.0079327323 -5.61E-02
7 OT DIIS 0.15E+00 1.4 0.00005001 -3800.0225057790 -1.46E-02
8 OT DIIS 0.15E+00 1.4 0.00002613 -3800.0270761254 -4.57E-03
9 OT DIIS 0.15E+00 1.4 0.00001353 -3800.0283474178 -1.27E-03
10 OT DIIS 0.15E+00 1.4 0.00000857 -3800.0286358439 -2.88E-04
11 OT DIIS 0.15E+00 1.4 0.00000462 -3800.0287750900 -1.39E-04
12 OT DIIS 0.15E+00 1.4 0.00000290 -3800.0288111974 -3.61E-05
13 OT DIIS 0.15E+00 1.4 0.00000176 -3800.0288256236 -1.44E-05
14 OT DIIS 0.15E+00 1.4 0.00000117 -3800.0288301993 -4.58E-06
15 OT DIIS 0.15E+00 1.4 0.00000086 -3800.0288319871 -1.79E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000083 -0.0000000083
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000089
Total charge density g-space grids: -0.0000000089
Overlap energy of the core charge distribution: 0.00001290403765
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.68726984742170
Hartree energy: 4107.08796401514337
Exchange-correlation energy: -928.32999437172293
Total energy: -3800.02883198709787
outer SCF iter = 1 RMS gradient = 0.86E-06 energy = -3800.0288319871
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.028831987097874
MD| ***************************************************************************
MD| Step number 24788
MD| Time [fs] 12394.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.770505 22.682734
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002883199E+04 -0.380000041240E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00246830 -3794.4044548265 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142284 -3797.6476758727 -3.24E+00
3 OT DIIS 0.15E+00 1.4 0.00056224 -3799.4020788336 -1.75E+00
4 OT DIIS 0.15E+00 1.4 0.00031358 -3799.7646235313 -3.63E-01
5 OT DIIS 0.15E+00 1.4 0.00018280 -3799.9124566568 -1.48E-01
6 OT DIIS 0.15E+00 1.4 0.00009539 -3799.9741342578 -6.17E-02
7 OT DIIS 0.15E+00 1.4 0.00005258 -3799.9902278831 -1.61E-02
8 OT DIIS 0.15E+00 1.4 0.00002758 -3799.9952786946 -5.05E-03
9 OT DIIS 0.15E+00 1.4 0.00001445 -3799.9966989815 -1.42E-03
10 OT DIIS 0.15E+00 1.4 0.00000925 -3799.9970313624 -3.32E-04
11 OT DIIS 0.15E+00 1.4 0.00000517 -3799.9971957836 -1.64E-04
12 OT DIIS 0.15E+00 1.4 0.00000340 -3799.9972422313 -4.64E-05
13 OT DIIS 0.15E+00 1.4 0.00000221 -3799.9972637279 -2.15E-05
14 OT DIIS 0.15E+00 1.4 0.00000160 -3799.9972719621 -8.23E-06
15 OT DIIS 0.15E+00 1.4 0.00000124 -3799.9972760806 -4.12E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1779.9999999902 0.0000000098
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000092
Total charge density g-space grids: 0.0000000092
Overlap energy of the core charge distribution: 0.00001634750562
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.32886044831139
Hartree energy: 4107.38111639877752
Exchange-correlation energy: -928.23318489319036
Total energy: -3799.99727608057447
outer SCF iter = 1 RMS gradient = 0.12E-05 energy = -3799.9972760806
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.1 0.00000089 -3799.9972794530 -3.37E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1779.9999999902 0.0000000098
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000092
Total charge density g-space grids: 0.0000000092
Overlap energy of the core charge distribution: 0.00001634750562
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.32893806614584
Hartree energy: 4107.38101811916204
Exchange-correlation energy: -928.23316760384819
Total energy: -3799.99727945301311
outer SCF iter = 2 RMS gradient = 0.89E-06 energy = -3799.9972794530
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.997279453013107
MD| ***************************************************************************
MD| Step number 24796
MD| Time [fs] 12398.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.404483 22.683420
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999727945E+04 -0.380000041161E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00259079 -3793.7965877764 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00150162 -3797.3775226307 -3.58E+00
3 OT DIIS 0.15E+00 1.4 0.00059366 -3799.3439054315 -1.97E+00
4 OT DIIS 0.15E+00 1.4 0.00033308 -3799.7485129946 -4.05E-01
5 OT DIIS 0.15E+00 1.4 0.00019524 -3799.9148603576 -1.66E-01
6 OT DIIS 0.15E+00 1.4 0.00010168 -3799.9855393615 -7.07E-02
7 OT DIIS 0.15E+00 1.4 0.00005587 -3800.0038873191 -1.83E-02
8 OT DIIS 0.15E+00 1.4 0.00002931 -3800.0095897435 -5.70E-03
9 OT DIIS 0.15E+00 1.4 0.00001537 -3800.0111894214 -1.60E-03
10 OT DIIS 0.15E+00 1.4 0.00000970 -3800.0115678021 -3.78E-04
11 OT DIIS 0.15E+00 1.4 0.00000521 -3800.0117476813 -1.80E-04
12 OT DIIS 0.15E+00 1.4 0.00000334 -3800.0117931405 -4.55E-05
13 OT DIIS 0.15E+00 1.4 0.00000204 -3800.0118125483 -1.94E-05
14 OT DIIS 0.15E+00 1.4 0.00000139 -3800.0118187800 -6.23E-06
15 OT DIIS 0.15E+00 1.4 0.00000103 -3800.0118214285 -2.65E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000000949 -0.0000000949
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000955
Total charge density g-space grids: -0.0000000955
Overlap energy of the core charge distribution: 0.00001316901202
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.86070717207167
Hartree energy: 4106.98847623913025
Exchange-correlation energy: -928.38693362670517
Total energy: -3800.01182142846937
outer SCF iter = 1 RMS gradient = 0.10E-05 energy = -3800.0118214285
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000071 -3800.0118233687 -1.94E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000000949 -0.0000000949
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000955
Total charge density g-space grids: -0.0000000955
Overlap energy of the core charge distribution: 0.00001316901202
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.86134491556186
Hartree energy: 4106.98796365943417
Exchange-correlation energy: -928.38706073069079
Total energy: -3800.01182336866077
outer SCF iter = 2 RMS gradient = 0.71E-06 energy = -3800.0118233687
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.011823368660771
MD| ***************************************************************************
MD| Step number 24804
MD| Time [fs] 12402.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.957089 22.683992
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001182337E+04 -0.380000041448E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00251097 -3794.2367803139 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00145218 -3797.5994099747 -3.36E+00
3 OT DIIS 0.15E+00 1.4 0.00056798 -3799.4316792308 -1.83E+00
4 OT DIIS 0.15E+00 1.4 0.00031882 -3799.8000486121 -3.68E-01
5 OT DIIS 0.15E+00 1.4 0.00018939 -3799.9500643253 -1.50E-01
6 OT DIIS 0.15E+00 1.4 0.00009866 -3800.0164010267 -6.63E-02
7 OT DIIS 0.15E+00 1.4 0.00005392 -3800.0337160745 -1.73E-02
8 OT DIIS 0.15E+00 1.4 0.00002842 -3800.0390196003 -5.30E-03
9 OT DIIS 0.15E+00 1.4 0.00001489 -3800.0405323664 -1.51E-03
10 OT DIIS 0.15E+00 1.4 0.00000942 -3800.0408872719 -3.55E-04
11 OT DIIS 0.15E+00 1.4 0.00000519 -3800.0410540598 -1.67E-04
12 OT DIIS 0.15E+00 1.4 0.00000281 -3800.0411070024 -5.29E-05
13 OT DIIS 0.15E+00 1.4 0.00000180 -3800.0411200792 -1.31E-05
14 OT DIIS 0.15E+00 1.4 0.00000125 -3800.0411248231 -4.74E-06
15 OT DIIS 0.15E+00 1.4 0.00000090 -3800.0411271360 -2.31E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001511 -0.0000001511
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001517
Total charge density g-space grids: -0.0000001517
Overlap energy of the core charge distribution: 0.00001189309787
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.56531573201937
Hartree energy: 4107.17072970000845
Exchange-correlation energy: -928.30310007912271
Total energy: -3800.04112713597442
outer SCF iter = 1 RMS gradient = 0.90E-06 energy = -3800.0411271360
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.041127135974421
MD| ***************************************************************************
MD| Step number 24812
MD| Time [fs] 12406.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.160665 22.684363
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004112714E+04 -0.380000042469E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00235420 -3794.8895927063 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00135920 -3797.8419337623 -2.95E+00
3 OT DIIS 0.15E+00 1.4 0.00053285 -3799.4453508040 -1.60E+00
4 OT DIIS 0.15E+00 1.4 0.00029930 -3799.7694530372 -3.24E-01
5 OT DIIS 0.15E+00 1.4 0.00017235 -3799.9060040924 -1.37E-01
6 OT DIIS 0.15E+00 1.4 0.00008937 -3799.9609601558 -5.50E-02
7 OT DIIS 0.15E+00 1.4 0.00004934 -3799.9749829927 -1.40E-02
8 OT DIIS 0.15E+00 1.4 0.00002589 -3799.9793869019 -4.40E-03
9 OT DIIS 0.15E+00 1.4 0.00001350 -3799.9806313326 -1.24E-03
10 OT DIIS 0.15E+00 1.4 0.00000842 -3799.9809248088 -2.93E-04
11 OT DIIS 0.15E+00 1.4 0.00000450 -3799.9810598161 -1.35E-04
12 OT DIIS 0.15E+00 1.4 0.00000301 -3799.9810912505 -3.14E-05
13 OT DIIS 0.15E+00 1.4 0.00000167 -3799.9811081843 -1.69E-05
14 OT DIIS 0.15E+00 1.4 0.00000111 -3799.9811124429 -4.26E-06
15 OT DIIS 0.15E+00 1.4 0.00000082 -3799.9811141005 -1.66E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000565 -0.0000000565
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000571
Total charge density g-space grids: -0.0000000571
Overlap energy of the core charge distribution: 0.00001403271781
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.11630646237791
Hartree energy: 4106.81044908757576
Exchange-correlation energy: -928.43379930123047
Total energy: -3799.98111410053752
outer SCF iter = 1 RMS gradient = 0.82E-06 energy = -3799.9811141005
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.981114100537525
MD| ***************************************************************************
MD| Step number 24820
MD| Time [fs] 12410.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.079040 22.684712
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998111410E+04 -0.380000041986E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00238854 -3794.7463233612 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137626 -3797.7833455517 -3.04E+00
3 OT DIIS 0.15E+00 1.4 0.00054111 -3799.4228554331 -1.64E+00
4 OT DIIS 0.15E+00 1.4 0.00030265 -3799.7572789331 -3.34E-01
5 OT DIIS 0.15E+00 1.4 0.00017643 -3799.8947413768 -1.37E-01
6 OT DIIS 0.15E+00 1.4 0.00009165 -3799.9521662047 -5.74E-02
7 OT DIIS 0.15E+00 1.4 0.00005046 -3799.9669518541 -1.48E-02
8 OT DIIS 0.15E+00 1.4 0.00002642 -3799.9715742377 -4.62E-03
9 OT DIIS 0.15E+00 1.4 0.00001360 -3799.9728757561 -1.30E-03
10 OT DIIS 0.15E+00 1.4 0.00000858 -3799.9731657640 -2.90E-04
11 OT DIIS 0.15E+00 1.4 0.00000464 -3799.9733031728 -1.37E-04
12 OT DIIS 0.15E+00 1.4 0.00000275 -3799.9733414298 -3.83E-05
13 OT DIIS 0.15E+00 1.4 0.00000172 -3799.9733537594 -1.23E-05
14 OT DIIS 0.15E+00 1.4 0.00000112 -3799.9733580996 -4.34E-06
15 OT DIIS 0.15E+00 1.4 0.00000081 -3799.9733597186 -1.62E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000305 -0.0000000305
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000311
Total charge density g-space grids: -0.0000000311
Overlap energy of the core charge distribution: 0.00001391227600
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.42107004261106
Hartree energy: 4106.60204375098965
Exchange-correlation energy: -928.52240304251291
Total energy: -3799.97335971861366
outer SCF iter = 1 RMS gradient = 0.81E-06 energy = -3799.9733597186
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.973359718613665
MD| ***************************************************************************
MD| Step number 24828
MD| Time [fs] 12414.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.010522 22.685293
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997335972E+04 -0.380000041309E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00252998 -3794.0726068164 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00146160 -3797.4840964579 -3.41E+00
3 OT DIIS 0.15E+00 1.4 0.00057404 -3799.3392387447 -1.86E+00
4 OT DIIS 0.15E+00 1.4 0.00032163 -3799.7164287394 -3.77E-01
5 OT DIIS 0.15E+00 1.4 0.00018922 -3799.8708028591 -1.54E-01
6 OT DIIS 0.15E+00 1.5 0.00009792 -3799.9373003871 -6.65E-02
7 OT DIIS 0.15E+00 1.4 0.00005366 -3799.9542548824 -1.70E-02
8 OT DIIS 0.15E+00 1.4 0.00002819 -3799.9594883091 -5.23E-03
9 OT DIIS 0.15E+00 1.4 0.00001457 -3799.9609689144 -1.48E-03
10 OT DIIS 0.15E+00 1.4 0.00000922 -3799.9613025523 -3.34E-04
11 OT DIIS 0.15E+00 1.4 0.00000500 -3799.9614619128 -1.59E-04
12 OT DIIS 0.15E+00 1.4 0.00000298 -3799.9615065321 -4.46E-05
13 OT DIIS 0.15E+00 1.4 0.00000186 -3799.9615212793 -1.47E-05
14 OT DIIS 0.15E+00 1.4 0.00000126 -3799.9615262503 -4.97E-06
15 OT DIIS 0.15E+00 1.4 0.00000091 -3799.9615284423 -2.19E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000302 -0.0000000302
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000309
Total charge density g-space grids: -0.0000000309
Overlap energy of the core charge distribution: 0.00001285191114
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.95757871028127
Hartree energy: 4106.95652372135282
Exchange-correlation energy: -928.40155934390509
Total energy: -3799.96152844233802
outer SCF iter = 1 RMS gradient = 0.91E-06 energy = -3799.9615284423
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.961528442338022
MD| ***************************************************************************
MD| Step number 24836
MD| Time [fs] 12418.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.567556 22.685763
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379996152844E+04 -0.380000040339E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00253098 -3794.0407326965 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00146529 -3797.4568419358 -3.42E+00
3 OT DIIS 0.15E+00 1.4 0.00057647 -3799.3264397117 -1.87E+00
4 OT DIIS 0.15E+00 1.4 0.00032131 -3799.7072538945 -3.81E-01
5 OT DIIS 0.15E+00 1.4 0.00018759 -3799.8617050335 -1.54E-01
6 OT DIIS 0.15E+00 1.4 0.00009788 -3799.9265178724 -6.48E-02
7 OT DIIS 0.15E+00 1.4 0.00005394 -3799.9434662739 -1.69E-02
8 OT DIIS 0.15E+00 1.4 0.00002821 -3799.9487810396 -5.31E-03
9 OT DIIS 0.15E+00 1.4 0.00001469 -3799.9502655346 -1.48E-03
10 OT DIIS 0.15E+00 1.4 0.00000924 -3799.9506092875 -3.44E-04
11 OT DIIS 0.15E+00 1.4 0.00000497 -3799.9507721482 -1.63E-04
12 OT DIIS 0.15E+00 1.4 0.00000330 -3799.9508115882 -3.94E-05
13 OT DIIS 0.15E+00 1.4 0.00000193 -3799.9508318426 -2.03E-05
14 OT DIIS 0.15E+00 1.4 0.00000130 -3799.9508376976 -5.86E-06
15 OT DIIS 0.15E+00 1.4 0.00000099 -3799.9508400604 -2.36E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000566 -0.0000000566
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000572
Total charge density g-space grids: -0.0000000572
Overlap energy of the core charge distribution: 0.00001231910384
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.68671894291492
Hartree energy: 4107.16177637723013
Exchange-correlation energy: -928.32526331771282
Total energy: -3799.95084006044181
outer SCF iter = 1 RMS gradient = 0.99E-06 energy = -3799.9508400604
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.950840060441806
MD| ***************************************************************************
MD| Step number 24844
MD| Time [fs] 12422.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.583705 22.685986
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379995084006E+04 -0.380000039106E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00240902 -3794.6717622632 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138676 -3797.7599218253 -3.09E+00
3 OT DIIS 0.15E+00 1.4 0.00054598 -3799.4228227545 -1.66E+00
4 OT DIIS 0.15E+00 1.4 0.00030443 -3799.7635393505 -3.41E-01
5 OT DIIS 0.15E+00 1.4 0.00017774 -3799.9019048642 -1.38E-01
6 OT DIIS 0.15E+00 1.4 0.00009237 -3799.9599227881 -5.80E-02
7 OT DIIS 0.15E+00 1.4 0.00005065 -3799.9749325670 -1.50E-02
8 OT DIIS 0.15E+00 1.4 0.00002639 -3799.9795935026 -4.66E-03
9 OT DIIS 0.15E+00 1.4 0.00001363 -3799.9808901379 -1.30E-03
10 OT DIIS 0.15E+00 1.4 0.00000867 -3799.9811801403 -2.90E-04
11 OT DIIS 0.15E+00 1.4 0.00000470 -3799.9813212197 -1.41E-04
12 OT DIIS 0.15E+00 1.4 0.00000270 -3799.9813617388 -4.05E-05
13 OT DIIS 0.15E+00 1.4 0.00000167 -3799.9813735863 -1.18E-05
14 OT DIIS 0.15E+00 1.4 0.00000110 -3799.9813775704 -3.98E-06
15 OT DIIS 0.15E+00 1.4 0.00000079 -3799.9813790879 -1.52E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000478 -0.0000000478
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000485
Total charge density g-space grids: -0.0000000485
Overlap energy of the core charge distribution: 0.00001494247781
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.68015200861737
Hartree energy: 4106.41159119795248
Exchange-correlation energy: -928.59905285493255
Total energy: -3799.98137908786339
outer SCF iter = 1 RMS gradient = 0.79E-06 energy = -3799.9813790879
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.981379087863388
MD| ***************************************************************************
MD| Step number 24852
MD| Time [fs] 12426.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.311612 22.686638
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998137909E+04 -0.380000038633E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00236745 -3794.8222687782 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00136309 -3797.8050029664 -2.98E+00
3 OT DIIS 0.15E+00 1.4 0.00053555 -3799.4123115629 -1.61E+00
4 OT DIIS 0.15E+00 1.4 0.00029983 -3799.7399817085 -3.28E-01
5 OT DIIS 0.15E+00 1.4 0.00017436 -3799.8756832855 -1.36E-01
6 OT DIIS 0.15E+00 1.4 0.00009070 -3799.9319169181 -5.62E-02
7 OT DIIS 0.15E+00 1.4 0.00005031 -3799.9464074290 -1.45E-02
8 OT DIIS 0.15E+00 1.4 0.00002660 -3799.9510121806 -4.60E-03
9 OT DIIS 0.15E+00 1.4 0.00001388 -3799.9523359949 -1.32E-03
10 OT DIIS 0.15E+00 1.4 0.00000871 -3799.9526447376 -3.09E-04
11 OT DIIS 0.15E+00 1.4 0.00000475 -3799.9527882116 -1.43E-04
12 OT DIIS 0.15E+00 1.4 0.00000293 -3799.9528274926 -3.93E-05
13 OT DIIS 0.15E+00 1.4 0.00000187 -3799.9528417063 -1.42E-05
14 OT DIIS 0.15E+00 1.4 0.00000124 -3799.9528470751 -5.37E-06
15 OT DIIS 0.15E+00 1.4 0.00000092 -3799.9528492162 -2.14E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999974 0.0000000026
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000020
Total charge density g-space grids: 0.0000000020
Overlap energy of the core charge distribution: 0.00001382081656
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.21553585892343
Hartree energy: 4107.49048716473317
Exchange-correlation energy: -928.18480167874066
Total energy: -3799.95284921624625
outer SCF iter = 1 RMS gradient = 0.92E-06 energy = -3799.9528492162
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.952849216246250
MD| ***************************************************************************
MD| Step number 24860
MD| Time [fs] 12430.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.626724 22.687120
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379995284922E+04 -0.380000037455E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00244335 -3794.4555276866 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141504 -3797.6392693936 -3.18E+00
3 OT DIIS 0.15E+00 1.4 0.00055830 -3799.3844409969 -1.75E+00
4 OT DIIS 0.15E+00 1.4 0.00031314 -3799.7423607363 -3.58E-01
5 OT DIIS 0.15E+00 1.4 0.00018178 -3799.8910519557 -1.49E-01
6 OT DIIS 0.15E+00 1.4 0.00009470 -3799.9524364687 -6.14E-02
7 OT DIIS 0.15E+00 1.4 0.00005231 -3799.9683551880 -1.59E-02
8 OT DIIS 0.15E+00 1.4 0.00002731 -3799.9733808301 -5.03E-03
9 OT DIIS 0.15E+00 1.4 0.00001413 -3799.9747785763 -1.40E-03
10 OT DIIS 0.15E+00 1.4 0.00000888 -3799.9750976067 -3.19E-04
11 OT DIIS 0.15E+00 1.4 0.00000476 -3799.9752470465 -1.49E-04
12 OT DIIS 0.15E+00 1.4 0.00000316 -3799.9752827255 -3.57E-05
13 OT DIIS 0.15E+00 1.4 0.00000170 -3799.9753017554 -1.90E-05
14 OT DIIS 0.15E+00 1.4 0.00000114 -3799.9753060191 -4.26E-06
15 OT DIIS 0.15E+00 1.4 0.00000084 -3799.9753077460 -1.73E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998996 0.0000001004
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000998
Total charge density g-space grids: 0.0000000998
Overlap energy of the core charge distribution: 0.00001186581682
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.07159439655425
Hartree energy: 4106.87630603559774
Exchange-correlation energy: -928.44913566197511
Total energy: -3799.97530774598408
outer SCF iter = 1 RMS gradient = 0.84E-06 energy = -3799.9753077460
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.975307745984082
MD| ***************************************************************************
MD| Step number 24868
MD| Time [fs] 12434.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.428858 22.687551
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997530775E+04 -0.380000036834E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00249882 -3794.2272433020 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00144298 -3797.5545730028 -3.33E+00
3 OT DIIS 0.15E+00 1.4 0.00056778 -3799.3613918457 -1.81E+00
4 OT DIIS 0.15E+00 1.4 0.00031943 -3799.7299986949 -3.69E-01
5 OT DIIS 0.15E+00 1.4 0.00018855 -3799.8821409826 -1.52E-01
6 OT DIIS 0.15E+00 1.4 0.00009781 -3799.9481650997 -6.60E-02
7 OT DIIS 0.15E+00 1.4 0.00005349 -3799.9651285742 -1.70E-02
8 OT DIIS 0.15E+00 1.4 0.00002804 -3799.9703254930 -5.20E-03
9 OT DIIS 0.15E+00 1.4 0.00001458 -3799.9717838755 -1.46E-03
10 OT DIIS 0.15E+00 1.4 0.00000915 -3799.9721222791 -3.38E-04
11 OT DIIS 0.15E+00 1.4 0.00000498 -3799.9722782556 -1.56E-04
12 OT DIIS 0.15E+00 1.4 0.00000277 -3799.9723246890 -4.64E-05
13 OT DIIS 0.15E+00 1.4 0.00000174 -3799.9723369687 -1.23E-05
14 OT DIIS 0.15E+00 1.4 0.00000115 -3799.9723411837 -4.21E-06
15 OT DIIS 0.15E+00 1.4 0.00000080 -3799.9723429052 -1.72E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998614 0.0000001386
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001379
Total charge density g-space grids: 0.0000001379
Overlap energy of the core charge distribution: 0.00001253402194
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.65098461899242
Hartree energy: 4107.18628747428738
Exchange-correlation energy: -928.33554315051992
Total energy: -3799.97234290519646
outer SCF iter = 1 RMS gradient = 0.80E-06 energy = -3799.9723429052
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.972342905196456
MD| ***************************************************************************
MD| Step number 24876
MD| Time [fs] 12438.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.405886 22.688222
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997234291E+04 -0.380000036142E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00247537 -3794.3016637751 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00143084 -3797.5677126454 -3.27E+00
3 OT DIIS 0.15E+00 1.4 0.00056161 -3799.3469256672 -1.78E+00
4 OT DIIS 0.15E+00 1.4 0.00031417 -3799.7074546397 -3.61E-01
5 OT DIIS 0.15E+00 1.4 0.00018401 -3799.8546037799 -1.47E-01
6 OT DIIS 0.15E+00 1.4 0.00009579 -3799.9169669426 -6.24E-02
7 OT DIIS 0.15E+00 1.4 0.00005264 -3799.9331789562 -1.62E-02
8 OT DIIS 0.15E+00 1.4 0.00002745 -3799.9382333443 -5.05E-03
9 OT DIIS 0.15E+00 1.4 0.00001420 -3799.9396399473 -1.41E-03
10 OT DIIS 0.15E+00 1.4 0.00000898 -3799.9399573994 -3.17E-04
11 OT DIIS 0.15E+00 1.4 0.00000482 -3799.9401096757 -1.52E-04
12 OT DIIS 0.15E+00 1.4 0.00000304 -3799.9401487525 -3.91E-05
13 OT DIIS 0.15E+00 1.4 0.00000183 -3799.9401647390 -1.60E-05
14 OT DIIS 0.15E+00 1.4 0.00000122 -3799.9401696489 -4.91E-06
15 OT DIIS 0.15E+00 1.4 0.00000091 -3799.9401715835 -1.93E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999227 0.0000000773
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000767
Total charge density g-space grids: 0.0000000767
Overlap energy of the core charge distribution: 0.00001430420155
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.99117525167730
Hartree energy: 4107.68289533083498
Exchange-correlation energy: -928.14017208820644
Total energy: -3799.94017158347060
outer SCF iter = 1 RMS gradient = 0.91E-06 energy = -3799.9401715835
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.940171583470601
MD| ***************************************************************************
MD| Step number 24884
MD| Time [fs] 12442.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 26.216144 22.689091
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379994017158E+04 -0.380000034659E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00244124 -3794.5217713684 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140626 -3797.6931927528 -3.17E+00
3 OT DIIS 0.15E+00 1.4 0.00055358 -3799.4050603185 -1.71E+00
4 OT DIIS 0.15E+00 1.4 0.00030915 -3799.7549895567 -3.50E-01
5 OT DIIS 0.15E+00 1.4 0.00017883 -3799.8993050952 -1.44E-01
6 OT DIIS 0.15E+00 1.4 0.00009236 -3799.9584285867 -5.91E-02
7 OT DIIS 0.15E+00 1.4 0.00005112 -3799.9734006530 -1.50E-02
8 OT DIIS 0.15E+00 1.4 0.00002683 -3799.9781475657 -4.75E-03
9 OT DIIS 0.15E+00 1.4 0.00001403 -3799.9794861392 -1.34E-03
10 OT DIIS 0.15E+00 1.4 0.00000873 -3799.9798050259 -3.19E-04
11 OT DIIS 0.15E+00 1.4 0.00000472 -3799.9799499123 -1.45E-04
12 OT DIIS 0.15E+00 1.4 0.00000316 -3799.9799849788 -3.51E-05
13 OT DIIS 0.15E+00 1.4 0.00000180 -3799.9800038152 -1.88E-05
14 OT DIIS 0.15E+00 1.4 0.00000123 -3799.9800088371 -5.02E-06
15 OT DIIS 0.15E+00 1.4 0.00000092 -3799.9800109858 -2.15E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999377 0.0000000623
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000617
Total charge density g-space grids: 0.0000000617
Overlap energy of the core charge distribution: 0.00001331345375
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.93973140939943
Hartree energy: 4106.24442149391325
Exchange-correlation energy: -928.69009282059721
Total energy: -3799.98001098580835
outer SCF iter = 1 RMS gradient = 0.92E-06 energy = -3799.9800109858
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.980010985808349
MD| ***************************************************************************
MD| Step number 24892
MD| Time [fs] 12446.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.448784 22.689524
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998001099E+04 -0.380000034158E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00247984 -3794.3562444447 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142442 -3797.6256074515 -3.27E+00
3 OT DIIS 0.15E+00 1.4 0.00056141 -3799.3751692483 -1.75E+00
4 OT DIIS 0.15E+00 1.4 0.00031413 -3799.7340127719 -3.59E-01
5 OT DIIS 0.15E+00 1.4 0.00018436 -3799.8809067338 -1.47E-01
6 OT DIIS 0.15E+00 1.4 0.00009516 -3799.9436723103 -6.28E-02
7 OT DIIS 0.15E+00 1.4 0.00005239 -3799.9595702345 -1.59E-02
8 OT DIIS 0.15E+00 1.4 0.00002760 -3799.9645328419 -4.96E-03
9 OT DIIS 0.15E+00 1.4 0.00001433 -3799.9659521604 -1.42E-03
10 OT DIIS 0.15E+00 1.4 0.00000905 -3799.9662783399 -3.26E-04
11 OT DIIS 0.15E+00 1.4 0.00000498 -3799.9664317939 -1.53E-04
12 OT DIIS 0.15E+00 1.4 0.00000294 -3799.9664770753 -4.53E-05
13 OT DIIS 0.15E+00 1.4 0.00000186 -3799.9664913547 -1.43E-05
14 OT DIIS 0.15E+00 1.4 0.00000124 -3799.9664964945 -5.14E-06
15 OT DIIS 0.15E+00 1.4 0.00000090 -3799.9664986276 -2.13E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999150 0.0000000850
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000844
Total charge density g-space grids: 0.0000000844
Overlap energy of the core charge distribution: 0.00001228590421
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.61957261328098
Hartree energy: 4107.93093739136657
Exchange-correlation energy: -928.04293653617515
Total energy: -3799.96649862760205
outer SCF iter = 1 RMS gradient = 0.90E-06 energy = -3799.9664986276
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.966498627602050
MD| ***************************************************************************
MD| Step number 24900
MD| Time [fs] 12450.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.554841 22.689737
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379996649863E+04 -0.380000033327E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00250658 -3794.1993177072 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00144978 -3797.5480443993 -3.35E+00
3 OT DIIS 0.15E+00 1.4 0.00057309 -3799.3765855652 -1.83E+00
4 OT DIIS 0.15E+00 1.4 0.00032006 -3799.7531195127 -3.77E-01
5 OT DIIS 0.15E+00 1.4 0.00018665 -3799.9067913310 -1.54E-01
6 OT DIIS 0.15E+00 1.4 0.00009760 -3799.9709608579 -6.42E-02
7 OT DIIS 0.15E+00 1.4 0.00005391 -3799.9878265366 -1.69E-02
8 OT DIIS 0.15E+00 1.4 0.00002803 -3799.9931611580 -5.33E-03
9 OT DIIS 0.15E+00 1.4 0.00001447 -3799.9946316814 -1.47E-03
10 OT DIIS 0.15E+00 1.4 0.00000912 -3799.9949629166 -3.31E-04
11 OT DIIS 0.15E+00 1.4 0.00000488 -3799.9951202932 -1.57E-04
12 OT DIIS 0.15E+00 1.4 0.00000319 -3799.9951584776 -3.82E-05
13 OT DIIS 0.15E+00 1.4 0.00000181 -3799.9951770457 -1.86E-05
14 OT DIIS 0.15E+00 1.4 0.00000120 -3799.9951819413 -4.90E-06
15 OT DIIS 0.15E+00 1.4 0.00000090 -3799.9951838004 -1.86E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999978 0.0000000022
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000016
Total charge density g-space grids: 0.0000000016
Overlap energy of the core charge distribution: 0.00001397544343
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.53183645445642
Hartree energy: 4107.27102009472492
Exchange-correlation energy: -928.32396994302849
Total energy: -3799.99518380038262
outer SCF iter = 1 RMS gradient = 0.90E-06 energy = -3799.9951838004
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.995183800382620
MD| ***************************************************************************
MD| Step number 24908
MD| Time [fs] 12454.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.144400 22.690338
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999518380E+04 -0.380000033201E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243118 -3794.5625520314 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140192 -3797.7103680560 -3.15E+00
3 OT DIIS 0.15E+00 1.4 0.00055388 -3799.4126797918 -1.70E+00
4 OT DIIS 0.15E+00 1.4 0.00030955 -3799.7640840587 -3.51E-01
5 OT DIIS 0.15E+00 1.4 0.00018358 -3799.9052874310 -1.41E-01
6 OT DIIS 0.15E+00 1.4 0.00009644 -3799.9669522369 -6.17E-02
7 OT DIIS 0.15E+00 1.4 0.00005294 -3799.9834362413 -1.65E-02
8 OT DIIS 0.15E+00 1.4 0.00002762 -3799.9885640520 -5.13E-03
9 OT DIIS 0.15E+00 1.4 0.00001431 -3799.9899855708 -1.42E-03
10 OT DIIS 0.15E+00 1.4 0.00000901 -3799.9903095381 -3.24E-04
11 OT DIIS 0.15E+00 1.4 0.00000499 -3799.9904596196 -1.50E-04
12 OT DIIS 0.15E+00 1.4 0.00000268 -3799.9905084136 -4.88E-05
13 OT DIIS 0.15E+00 1.4 0.00000171 -3799.9905203546 -1.19E-05
14 OT DIIS 0.15E+00 1.4 0.00000119 -3799.9905246680 -4.31E-06
15 OT DIIS 0.15E+00 1.4 0.00000086 -3799.9905267130 -2.04E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999163 0.0000000837
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000831
Total charge density g-space grids: 0.0000000831
Overlap energy of the core charge distribution: 0.00001425920988
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.41851709093862
Hartree energy: 4107.36096211005315
Exchange-correlation energy: -928.29593579118739
Total energy: -3799.99052671296295
outer SCF iter = 1 RMS gradient = 0.86E-06 energy = -3799.9905267130
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.990526712962946
MD| ***************************************************************************
MD| Step number 24916
MD| Time [fs] 12458.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.238994 22.690717
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999052671E+04 -0.380000032961E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00232401 -3794.9856022716 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00134186 -3797.8625632057 -2.88E+00
3 OT DIIS 0.15E+00 1.4 0.00052983 -3799.4264243292 -1.56E+00
4 OT DIIS 0.15E+00 1.4 0.00029601 -3799.7485939140 -3.22E-01
5 OT DIIS 0.15E+00 1.4 0.00017145 -3799.8810559697 -1.32E-01
6 OT DIIS 0.15E+00 1.4 0.00008871 -3799.9354904288 -5.44E-02
7 OT DIIS 0.15E+00 1.4 0.00004898 -3799.9493148344 -1.38E-02
8 OT DIIS 0.15E+00 1.4 0.00002577 -3799.9536785462 -4.36E-03
9 OT DIIS 0.15E+00 1.4 0.00001337 -3799.9549200390 -1.24E-03
10 OT DIIS 0.15E+00 1.4 0.00000840 -3799.9552048380 -2.85E-04
11 OT DIIS 0.15E+00 1.4 0.00000449 -3799.9553386893 -1.34E-04
12 OT DIIS 0.15E+00 1.4 0.00000290 -3799.9553711953 -3.25E-05
13 OT DIIS 0.15E+00 1.4 0.00000165 -3799.9553861941 -1.50E-05
14 OT DIIS 0.15E+00 1.4 0.00000109 -3799.9553900709 -3.88E-06
15 OT DIIS 0.15E+00 1.4 0.00000079 -3799.9553915860 -1.52E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998955 0.0000001045
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001039
Total charge density g-space grids: 0.0000001039
Overlap energy of the core charge distribution: 0.00001152401527
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.56430115407738
Hartree energy: 4107.99051395481547
Exchange-correlation energy: -928.03613383697950
Total energy: -3799.95539158604970
outer SCF iter = 1 RMS gradient = 0.79E-06 energy = -3799.9553915860
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.955391586049700
MD| ***************************************************************************
MD| Step number 24924
MD| Time [fs] 12462.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.828402 22.690995
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379995539159E+04 -0.380000031865E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00238240 -3794.7724296983 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137313 -3797.7924981814 -3.02E+00
3 OT DIIS 0.15E+00 1.4 0.00054423 -3799.4269726188 -1.63E+00
4 OT DIIS 0.15E+00 1.4 0.00030320 -3799.7669199852 -3.40E-01
5 OT DIIS 0.15E+00 1.4 0.00017261 -3799.9081301736 -1.41E-01
6 OT DIIS 0.15E+00 1.4 0.00008984 -3799.9629946217 -5.49E-02
7 OT DIIS 0.15E+00 1.4 0.00004997 -3799.9771298382 -1.41E-02
8 OT DIIS 0.15E+00 1.4 0.00002609 -3799.9816809612 -4.55E-03
9 OT DIIS 0.15E+00 1.4 0.00001356 -3799.9829484466 -1.27E-03
10 OT DIIS 0.15E+00 1.4 0.00000832 -3799.9832500225 -3.02E-04
11 OT DIIS 0.15E+00 1.4 0.00000449 -3799.9833800917 -1.30E-04
12 OT DIIS 0.15E+00 1.4 0.00000302 -3799.9834111005 -3.10E-05
13 OT DIIS 0.15E+00 1.4 0.00000154 -3799.9834289204 -1.78E-05
14 OT DIIS 0.15E+00 1.4 0.00000100 -3799.9834325542 -3.63E-06
*** SCF run converged in 14 steps ***
Electronic density on regular grids: -1779.9999999376 0.0000000624
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000618
Total charge density g-space grids: 0.0000000618
Overlap energy of the core charge distribution: 0.00001112073786
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.02421180126657
Hartree energy: 4106.89717558102257
Exchange-correlation energy: -928.43074667527560
Total energy: -3799.98343255422742
outer SCF iter = 1 RMS gradient = 0.10E-05 energy = -3799.9834325542
outer SCF loop converged in 1 iterations or 14 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.983432554227420
MD| ***************************************************************************
MD| Step number 24932
MD| Time [fs] 12466.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 22.011648 22.690829
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998343255E+04 -0.380000031453E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00252358 -3794.1426262873 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00145341 -3797.5324306828 -3.39E+00
3 OT DIIS 0.15E+00 1.4 0.00057353 -3799.3602984824 -1.83E+00
4 OT DIIS 0.15E+00 1.4 0.00031959 -3799.7375810601 -3.77E-01
5 OT DIIS 0.15E+00 1.4 0.00018702 -3799.8900345333 -1.52E-01
6 OT DIIS 0.15E+00 1.4 0.00009725 -3799.9543688602 -6.43E-02
7 OT DIIS 0.15E+00 1.4 0.00005336 -3799.9710111394 -1.66E-02
8 OT DIIS 0.15E+00 1.4 0.00002793 -3799.9761908586 -5.18E-03
9 OT DIIS 0.15E+00 1.4 0.00001432 -3799.9776452122 -1.45E-03
10 OT DIIS 0.15E+00 1.4 0.00000903 -3799.9779664929 -3.21E-04
11 OT DIIS 0.15E+00 1.4 0.00000492 -3799.9781167427 -1.50E-04
12 OT DIIS 0.15E+00 1.4 0.00000266 -3799.9781628470 -4.61E-05
13 OT DIIS 0.15E+00 1.4 0.00000164 -3799.9781743683 -1.15E-05
14 OT DIIS 0.15E+00 1.4 0.00000110 -3799.9781780966 -3.73E-06
15 OT DIIS 0.15E+00 1.4 0.00000075 -3799.9781797246 -1.63E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999610 0.0000000390
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000384
Total charge density g-space grids: 0.0000000384
Overlap energy of the core charge distribution: 0.00001208799340
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.83111845903659
Hartree energy: 4107.75374875581656
Exchange-correlation energy: -928.08897464547181
Total energy: -3799.97817972460280
outer SCF iter = 1 RMS gradient = 0.75E-06 energy = -3799.9781797246
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.978179724602796
MD| ***************************************************************************
MD| Step number 24940
MD| Time [fs] 12470.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.488155 22.691023
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997817972E+04 -0.380000030915E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00253010 -3794.1170947075 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00146208 -3797.5281207260 -3.41E+00
3 OT DIIS 0.15E+00 1.4 0.00057461 -3799.3859026385 -1.86E+00
4 OT DIIS 0.15E+00 1.4 0.00032069 -3799.7637559194 -3.78E-01
5 OT DIIS 0.15E+00 1.4 0.00018639 -3799.9186416523 -1.55E-01
6 OT DIIS 0.15E+00 1.4 0.00009672 -3799.9830491540 -6.44E-02
7 OT DIIS 0.15E+00 1.4 0.00005338 -3799.9996035569 -1.66E-02
8 OT DIIS 0.15E+00 1.4 0.00002804 -3800.0048221278 -5.22E-03
9 OT DIIS 0.15E+00 1.4 0.00001452 -3800.0063010488 -1.48E-03
10 OT DIIS 0.15E+00 1.4 0.00000911 -3800.0066401559 -3.39E-04
11 OT DIIS 0.15E+00 1.4 0.00000492 -3800.0067972093 -1.57E-04
12 OT DIIS 0.15E+00 1.4 0.00000328 -3800.0068354155 -3.82E-05
13 OT DIIS 0.15E+00 1.4 0.00000179 -3800.0068563523 -2.09E-05
14 OT DIIS 0.15E+00 1.4 0.00000123 -3800.0068612252 -4.87E-06
15 OT DIIS 0.15E+00 1.4 0.00000092 -3800.0068633373 -2.11E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998360 0.0000001640
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001634
Total charge density g-space grids: 0.0000001634
Overlap energy of the core charge distribution: 0.00001288724552
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.42202630702286
Hartree energy: 4107.31961224034239
Exchange-correlation energy: -928.27443038988349
Total energy: -3800.00686333725116
outer SCF iter = 1 RMS gradient = 0.92E-06 energy = -3800.0068633373
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.006863337251161
MD| ***************************************************************************
MD| Step number 24948
MD| Time [fs] 12474.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.836448 22.691301
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000686334E+04 -0.380000031074E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00244069 -3794.5222610176 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140857 -3797.6958387418 -3.17E+00
3 OT DIIS 0.15E+00 1.4 0.00055219 -3799.4158094080 -1.72E+00
4 OT DIIS 0.15E+00 1.4 0.00030924 -3799.7635129967 -3.48E-01
5 OT DIIS 0.15E+00 1.4 0.00018157 -3799.9058034486 -1.42E-01
6 OT DIIS 0.15E+00 1.4 0.00009415 -3799.9665686722 -6.08E-02
7 OT DIIS 0.15E+00 1.4 0.00005179 -3799.9821609698 -1.56E-02
8 OT DIIS 0.15E+00 1.4 0.00002702 -3799.9870352236 -4.87E-03
9 OT DIIS 0.15E+00 1.4 0.00001395 -3799.9883917451 -1.36E-03
10 OT DIIS 0.15E+00 1.4 0.00000879 -3799.9886975866 -3.06E-04
11 OT DIIS 0.15E+00 1.4 0.00000474 -3799.9888419617 -1.44E-04
12 OT DIIS 0.15E+00 1.4 0.00000276 -3799.9888823916 -4.04E-05
13 OT DIIS 0.15E+00 1.4 0.00000172 -3799.9888946785 -1.23E-05
14 OT DIIS 0.15E+00 1.4 0.00000111 -3799.9888989073 -4.23E-06
15 OT DIIS 0.15E+00 1.4 0.00000079 -3799.9889004443 -1.54E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000761 -0.0000000761
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000767
Total charge density g-space grids: -0.0000000767
Overlap energy of the core charge distribution: 0.00001109278283
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.47965392143760
Hartree energy: 4107.29974674832556
Exchange-correlation energy: -928.29422782488177
Total energy: -3799.98890044431391
outer SCF iter = 1 RMS gradient = 0.79E-06 energy = -3799.9889004443
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.988900444313913
MD| ***************************************************************************
MD| Step number 24956
MD| Time [fs] 12478.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.572476 22.691514
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998890044E+04 -0.380000030798E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00238787 -3794.6982412904 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137867 -3797.7360267408 -3.04E+00
3 OT DIIS 0.15E+00 1.4 0.00054257 -3799.3848363443 -1.65E+00
4 OT DIIS 0.15E+00 1.4 0.00030418 -3799.7206884515 -3.36E-01
5 OT DIIS 0.15E+00 1.4 0.00017998 -3799.8574977611 -1.37E-01
6 OT DIIS 0.15E+00 1.4 0.00009359 -3799.9174378009 -5.99E-02
7 OT DIIS 0.15E+00 1.4 0.00005110 -3799.9330365402 -1.56E-02
8 OT DIIS 0.15E+00 1.4 0.00002663 -3799.9378199658 -4.78E-03
9 OT DIIS 0.15E+00 1.4 0.00001376 -3799.9391475418 -1.33E-03
10 OT DIIS 0.15E+00 1.4 0.00000875 -3799.9394438746 -2.96E-04
11 OT DIIS 0.15E+00 1.4 0.00000477 -3799.9395882302 -1.44E-04
12 OT DIIS 0.15E+00 1.4 0.00000291 -3799.9396288928 -4.07E-05
13 OT DIIS 0.15E+00 1.4 0.00000183 -3799.9396434007 -1.45E-05
14 OT DIIS 0.15E+00 1.4 0.00000128 -3799.9396484488 -5.05E-06
15 OT DIIS 0.15E+00 1.4 0.00000097 -3799.9396507099 -2.26E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000722 -0.0000000722
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000728
Total charge density g-space grids: -0.0000000728
Overlap energy of the core charge distribution: 0.00001175877627
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.88973198303574
Hartree energy: 4107.76336683618501
Exchange-correlation energy: -928.11867690594863
Total energy: -3799.93965070992908
outer SCF iter = 1 RMS gradient = 0.97E-06 energy = -3799.9396507099
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.939650709929083
MD| ***************************************************************************
MD| Step number 24964
MD| Time [fs] 12482.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.349659 22.691915
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379993965071E+04 -0.380000029331E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00241109 -3794.6293047189 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138861 -3797.7224986452 -3.09E+00
3 OT DIIS 0.15E+00 1.4 0.00054921 -3799.3918714192 -1.67E+00
4 OT DIIS 0.15E+00 1.4 0.00030764 -3799.7372166336 -3.45E-01
5 OT DIIS 0.15E+00 1.4 0.00017833 -3799.8804537379 -1.43E-01
6 OT DIIS 0.15E+00 1.4 0.00009387 -3799.9388406743 -5.84E-02
7 OT DIIS 0.15E+00 1.4 0.00005250 -3799.9543463901 -1.55E-02
8 OT DIIS 0.15E+00 1.4 0.00002747 -3799.9594094874 -5.06E-03
9 OT DIIS 0.15E+00 1.4 0.00001422 -3799.9608226488 -1.41E-03
10 OT DIIS 0.15E+00 1.4 0.00000886 -3799.9611464544 -3.24E-04
11 OT DIIS 0.15E+00 1.4 0.00000474 -3799.9612944947 -1.48E-04
12 OT DIIS 0.15E+00 1.4 0.00000302 -3799.9613309664 -3.65E-05
13 OT DIIS 0.15E+00 1.4 0.00000178 -3799.9613466841 -1.57E-05
14 OT DIIS 0.15E+00 1.4 0.00000113 -3799.9613514710 -4.79E-06
15 OT DIIS 0.15E+00 1.4 0.00000083 -3799.9613530793 -1.61E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000256 -0.0000000256
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000262
Total charge density g-space grids: -0.0000000262
Overlap energy of the core charge distribution: 0.00001663741694
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.57011708038135
Hartree energy: 4106.53314922256777
Exchange-correlation energy: -928.59055163764401
Total energy: -3799.96135307925579
outer SCF iter = 1 RMS gradient = 0.83E-06 energy = -3799.9613530793
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.961353079255787
MD| ***************************************************************************
MD| Step number 24972
MD| Time [fs] 12486.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.353446 22.692075
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379996135308E+04 -0.380000028392E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243901 -3794.4953231596 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140498 -3797.6622902110 -3.17E+00
3 OT DIIS 0.15E+00 1.4 0.00055314 -3799.3708058241 -1.71E+00
4 OT DIIS 0.15E+00 1.4 0.00030893 -3799.7217170429 -3.51E-01
5 OT DIIS 0.15E+00 1.4 0.00018083 -3799.8647069515 -1.43E-01
6 OT DIIS 0.15E+00 1.4 0.00009475 -3799.9249579284 -6.03E-02
7 OT DIIS 0.15E+00 1.4 0.00005216 -3799.9408560416 -1.59E-02
8 OT DIIS 0.15E+00 1.4 0.00002727 -3799.9458534107 -5.00E-03
9 OT DIIS 0.15E+00 1.4 0.00001384 -3799.9472510451 -1.40E-03
10 OT DIIS 0.15E+00 1.4 0.00000876 -3799.9475483657 -2.97E-04
11 OT DIIS 0.15E+00 1.4 0.00000479 -3799.9476890554 -1.41E-04
12 OT DIIS 0.15E+00 1.4 0.00000258 -3799.9477328017 -4.37E-05
13 OT DIIS 0.15E+00 1.4 0.00000158 -3799.9477438279 -1.10E-05
14 OT DIIS 0.15E+00 1.4 0.00000106 -3799.9477472761 -3.45E-06
15 OT DIIS 0.15E+00 1.4 0.00000073 -3799.9477488205 -1.54E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999563 0.0000000437
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000431
Total charge density g-space grids: 0.0000000431
Overlap energy of the core charge distribution: 0.00001658172318
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.24551254733251
Hartree energy: 4107.49668129953534
Exchange-correlation energy: -928.21587486707767
Total energy: -3799.94774882046431
outer SCF iter = 1 RMS gradient = 0.73E-06 energy = -3799.9477488205
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.947748820464312
MD| ***************************************************************************
MD| Step number 24980
MD| Time [fs] 12490.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.188168 22.692194
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379994774882E+04 -0.380000027127E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00242941 -3794.5235612321 -3.79E+03
2 OT DIIS 0.15E+00 1.3 0.00140651 -3797.6701192850 -3.15E+00
3 OT DIIS 0.15E+00 1.4 0.00055407 -3799.3943526794 -1.72E+00
4 OT DIIS 0.15E+00 1.4 0.00031035 -3799.7470819066 -3.53E-01
5 OT DIIS 0.15E+00 1.4 0.00017676 -3799.8961328108 -1.49E-01
6 OT DIIS 0.15E+00 1.4 0.00009169 -3799.9543723062 -5.82E-02
7 OT DIIS 0.15E+00 1.4 0.00005086 -3799.9692030530 -1.48E-02
8 OT DIIS 0.15E+00 1.4 0.00002678 -3799.9739271694 -4.72E-03
9 OT DIIS 0.15E+00 1.4 0.00001389 -3799.9752713773 -1.34E-03
10 OT DIIS 0.15E+00 1.4 0.00000801 -3799.9756114950 -3.40E-04
11 OT DIIS 0.15E+00 1.4 0.00000468 -3799.9757234498 -1.12E-04
12 OT DIIS 0.15E+00 1.4 0.00000298 -3799.9757604936 -3.70E-05
13 OT DIIS 0.15E+00 1.4 0.00000155 -3799.9757779706 -1.75E-05
14 OT DIIS 0.15E+00 1.4 0.00000103 -3799.9757818158 -3.85E-06
15 OT DIIS 0.15E+00 1.4 0.00000075 -3799.9757834044 -1.59E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000096 -0.0000000096
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000102
Total charge density g-space grids: -0.0000000102
Overlap energy of the core charge distribution: 0.00001337153943
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.58300548670468
Hartree energy: 4107.24111442965113
Exchange-correlation energy: -928.32583231034334
Total energy: -3799.97578340442533
outer SCF iter = 1 RMS gradient = 0.75E-06 energy = -3799.9757834044
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.975783404425329
MD| ***************************************************************************
MD| Step number 24988
MD| Time [fs] 12494.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.146478 22.692544
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997578340E+04 -0.380000026539E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00241574 -3794.6204957216 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139564 -3797.7312561114 -3.11E+00
3 OT DIIS 0.15E+00 1.4 0.00054660 -3799.4222199484 -1.69E+00
4 OT DIIS 0.15E+00 1.4 0.00030782 -3799.7639235373 -3.42E-01
5 OT DIIS 0.15E+00 1.4 0.00017982 -3799.9069891587 -1.43E-01
6 OT DIIS 0.15E+00 1.4 0.00009372 -3799.9669279375 -5.99E-02
7 OT DIIS 0.15E+00 1.4 0.00005155 -3799.9824263025 -1.55E-02
8 OT DIIS 0.15E+00 1.4 0.00002700 -3799.9872708375 -4.84E-03
9 OT DIIS 0.15E+00 1.4 0.00001398 -3799.9886355327 -1.36E-03
10 OT DIIS 0.15E+00 1.4 0.00000900 -3799.9889411304 -3.06E-04
11 OT DIIS 0.15E+00 1.4 0.00000499 -3799.9890939518 -1.53E-04
12 OT DIIS 0.15E+00 1.4 0.00000281 -3799.9891429339 -4.90E-05
13 OT DIIS 0.15E+00 1.4 0.00000184 -3799.9891563695 -1.34E-05
14 OT DIIS 0.15E+00 1.4 0.00000132 -3799.9891616295 -5.26E-06
15 OT DIIS 0.15E+00 1.4 0.00000098 -3799.9891644544 -2.82E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000365 -0.0000000365
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000371
Total charge density g-space grids: -0.0000000371
Overlap energy of the core charge distribution: 0.00001282491887
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.91834089574741
Hartree energy: 4106.98285966302592
Exchange-correlation energy: -928.41629345613717
Total energy: -3799.98916445442319
outer SCF iter = 1 RMS gradient = 0.98E-06 energy = -3799.9891644544
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.989164454423189
MD| ***************************************************************************
MD| Step number 24996
MD| Time [fs] 12498.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.691879 22.692784
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998916445E+04 -0.380000026272E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00240443 -3794.6242784836 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139419 -3797.7104354040 -3.09E+00
3 OT DIIS 0.15E+00 1.4 0.00054489 -3799.4051185460 -1.69E+00
4 OT DIIS 0.15E+00 1.4 0.00030783 -3799.7448828382 -3.40E-01
5 OT DIIS 0.15E+00 1.4 0.00018072 -3799.8879201689 -1.43E-01
6 OT DIIS 0.15E+00 1.4 0.00009380 -3799.9490320629 -6.11E-02
7 OT DIIS 0.15E+00 1.4 0.00005121 -3799.9647315591 -1.57E-02
8 OT DIIS 0.15E+00 1.4 0.00002679 -3799.9695183732 -4.79E-03
9 OT DIIS 0.15E+00 1.4 0.00001384 -3799.9708609990 -1.34E-03
10 OT DIIS 0.15E+00 1.4 0.00000885 -3799.9711592596 -2.98E-04
11 OT DIIS 0.15E+00 1.4 0.00000479 -3799.9713076401 -1.48E-04
12 OT DIIS 0.15E+00 1.4 0.00000288 -3799.9713484729 -4.08E-05
13 OT DIIS 0.15E+00 1.4 0.00000179 -3799.9713624307 -1.40E-05
14 OT DIIS 0.15E+00 1.4 0.00000122 -3799.9713670928 -4.66E-06
15 OT DIIS 0.15E+00 1.4 0.00000090 -3799.9713690264 -1.93E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000067 -0.0000000067
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000073
Total charge density g-space grids: -0.0000000073
Overlap energy of the core charge distribution: 0.00001494216673
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.58995922844952
Hartree energy: 4107.94308574436036
Exchange-correlation energy: -928.03034455943839
Total energy: -3799.97136902643979
outer SCF iter = 1 RMS gradient = 0.90E-06 energy = -3799.9713690264
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.971369026439788
MD| ***************************************************************************
MD| Step number 25004
MD| Time [fs] 12502.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.191777 22.693142
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997136903E+04 -0.380000025581E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243159 -3794.5331416905 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140594 -3797.6844351866 -3.15E+00
3 OT DIIS 0.15E+00 1.4 0.00055422 -3799.4037547021 -1.72E+00
4 OT DIIS 0.15E+00 1.4 0.00031200 -3799.7562940418 -3.53E-01
5 OT DIIS 0.15E+00 1.4 0.00018030 -3799.9051856180 -1.49E-01
6 OT DIIS 0.15E+00 1.4 0.00009387 -3799.9656706548 -6.05E-02
7 OT DIIS 0.15E+00 1.4 0.00005205 -3799.9812372137 -1.56E-02
8 OT DIIS 0.15E+00 1.4 0.00002737 -3799.9861957951 -4.96E-03
9 OT DIIS 0.15E+00 1.4 0.00001436 -3799.9876027032 -1.41E-03
10 OT DIIS 0.15E+00 1.4 0.00000911 -3799.9879361887 -3.33E-04
11 OT DIIS 0.15E+00 1.4 0.00000499 -3799.9880966896 -1.61E-04
12 OT DIIS 0.15E+00 1.4 0.00000339 -3799.9881366006 -3.99E-05
13 OT DIIS 0.15E+00 1.4 0.00000197 -3799.9881593704 -2.28E-05
14 OT DIIS 0.15E+00 1.4 0.00000139 -3799.9881656582 -6.29E-06
15 OT DIIS 0.15E+00 1.4 0.00000107 -3799.9881685840 -2.93E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1779.9999997930 0.0000002070
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000002063
Total charge density g-space grids: 0.0000002063
Overlap energy of the core charge distribution: 0.00001561709579
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.40608656073528
Hartree energy: 4106.62360460124364
Exchange-correlation energy: -928.54379098112031
Total energy: -3799.98816858402415
outer SCF iter = 1 RMS gradient = 0.11E-05 energy = -3799.9881685840
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.1 0.00000075 -3799.9881709522 -2.37E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1779.9999997930 0.0000002070
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000002063
Total charge density g-space grids: 0.0000002063
Overlap energy of the core charge distribution: 0.00001561709579
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.40641843810772
Hartree energy: 4106.62333558348473
Exchange-correlation energy: -928.54385620892583
Total energy: -3799.98817095221602
outer SCF iter = 2 RMS gradient = 0.75E-06 energy = -3799.9881709522
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.988170952216024
MD| ***************************************************************************
MD| Step number 25012
MD| Time [fs] 12506.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.173701 22.693735
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998817095E+04 -0.380000025292E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243666 -3794.5017837374 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140608 -3797.6653460874 -3.16E+00
3 OT DIIS 0.15E+00 1.4 0.00055418 -3799.3793405301 -1.71E+00
4 OT DIIS 0.15E+00 1.4 0.00031055 -3799.7318596390 -3.53E-01
5 OT DIIS 0.15E+00 1.4 0.00018407 -3799.8743993044 -1.43E-01
6 OT DIIS 0.15E+00 1.4 0.00009645 -3799.9366559267 -6.23E-02
7 OT DIIS 0.15E+00 1.4 0.00005253 -3799.9531867714 -1.65E-02
8 OT DIIS 0.15E+00 1.4 0.00002738 -3799.9582416906 -5.05E-03
9 OT DIIS 0.15E+00 1.4 0.00001410 -3799.9596451359 -1.40E-03
10 OT DIIS 0.15E+00 1.4 0.00000897 -3799.9599559364 -3.11E-04
11 OT DIIS 0.15E+00 1.4 0.00000498 -3799.9601046867 -1.49E-04
12 OT DIIS 0.15E+00 1.4 0.00000261 -3799.9601542004 -4.95E-05
13 OT DIIS 0.15E+00 1.4 0.00000156 -3799.9601664006 -1.22E-05
14 OT DIIS 0.15E+00 1.4 0.00000109 -3799.9601699177 -3.52E-06
15 OT DIIS 0.15E+00 1.4 0.00000076 -3799.9601717368 -1.82E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999997914 0.0000002086
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000002079
Total charge density g-space grids: 0.0000002079
Overlap energy of the core charge distribution: 0.00001168943077
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.51255507372480
Hartree energy: 4108.01810671188105
Exchange-correlation energy: -928.01676082985239
Total energy: -3799.96017173679320
outer SCF iter = 1 RMS gradient = 0.76E-06 energy = -3799.9601717368
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.960171736793200
MD| ***************************************************************************
MD| Step number 25020
MD| Time [fs] 12510.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.480916 22.693923
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379996017174E+04 -0.380000024336E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00239181 -3794.6819834186 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138522 -3797.7325619848 -3.05E+00
3 OT DIIS 0.15E+00 1.4 0.00054745 -3799.4054266149 -1.67E+00
4 OT DIIS 0.15E+00 1.4 0.00030747 -3799.7504306343 -3.45E-01
5 OT DIIS 0.15E+00 1.4 0.00017573 -3799.8962881717 -1.46E-01
6 OT DIIS 0.15E+00 1.4 0.00009177 -3799.9534631141 -5.72E-02
7 OT DIIS 0.15E+00 1.4 0.00005110 -3799.9682862638 -1.48E-02
8 OT DIIS 0.15E+00 1.4 0.00002690 -3799.9730568099 -4.77E-03
9 OT DIIS 0.15E+00 1.4 0.00001406 -3799.9744105498 -1.35E-03
10 OT DIIS 0.15E+00 1.4 0.00000864 -3799.9747368620 -3.26E-04
11 OT DIIS 0.15E+00 1.4 0.00000466 -3799.9748783807 -1.42E-04
12 OT DIIS 0.15E+00 1.4 0.00000316 -3799.9749115389 -3.32E-05
13 OT DIIS 0.15E+00 1.4 0.00000165 -3799.9749312381 -1.97E-05
14 OT DIIS 0.15E+00 1.4 0.00000108 -3799.9749355402 -4.30E-06
15 OT DIIS 0.15E+00 1.4 0.00000078 -3799.9749371501 -1.61E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000427 -0.0000000427
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000433
Total charge density g-space grids: -0.0000000433
Overlap energy of the core charge distribution: 0.00001275684836
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.30720557688983
Hartree energy: 4107.44849107797017
Exchange-correlation energy: -928.25656217980054
Total energy: -3799.97493715006931
outer SCF iter = 1 RMS gradient = 0.78E-06 energy = -3799.9749371501
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.974937150069309
MD| ***************************************************************************
MD| Step number 25028
MD| Time [fs] 12514.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.628045 22.694145
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997493715E+04 -0.380000023733E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00237748 -3794.7986180002 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137347 -3797.8118514983 -3.01E+00
3 OT DIIS 0.15E+00 1.4 0.00053689 -3799.4492002276 -1.64E+00
4 OT DIIS 0.15E+00 1.4 0.00030246 -3799.7786382632 -3.29E-01
5 OT DIIS 0.15E+00 1.4 0.00017721 -3799.9162926297 -1.38E-01
6 OT DIIS 0.15E+00 1.4 0.00009256 -3799.9743716204 -5.81E-02
7 OT DIIS 0.15E+00 1.4 0.00005075 -3799.9895270022 -1.52E-02
8 OT DIIS 0.15E+00 1.4 0.00002668 -3799.9942053120 -4.68E-03
9 OT DIIS 0.15E+00 1.4 0.00001385 -3799.9955367338 -1.33E-03
10 OT DIIS 0.15E+00 1.4 0.00000883 -3799.9958395973 -3.03E-04
11 OT DIIS 0.15E+00 1.4 0.00000492 -3799.9959856521 -1.46E-04
12 OT DIIS 0.15E+00 1.4 0.00000269 -3799.9960337307 -4.81E-05
13 OT DIIS 0.15E+00 1.4 0.00000174 -3799.9960461314 -1.24E-05
14 OT DIIS 0.15E+00 1.4 0.00000125 -3799.9960507379 -4.61E-06
15 OT DIIS 0.15E+00 1.4 0.00000092 -3799.9960531976 -2.46E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000002233 -0.0000002233
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000002239
Total charge density g-space grids: -0.0000002239
Overlap energy of the core charge distribution: 0.00001493044966
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.55316519803364
Hartree energy: 4107.25364959691979
Exchange-correlation energy: -928.32879854100406
Total energy: -3799.99605319757848
outer SCF iter = 1 RMS gradient = 0.92E-06 energy = -3799.9960531976
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.996053197578476
MD| ***************************************************************************
MD| Step number 25036
MD| Time [fs] 12518.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.379276 22.694308
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999605320E+04 -0.380000023634E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00237882 -3794.7367384069 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138215 -3797.7595739583 -3.02E+00
3 OT DIIS 0.15E+00 1.4 0.00053931 -3799.4304141004 -1.67E+00
4 OT DIIS 0.15E+00 1.4 0.00030447 -3799.7644250614 -3.34E-01
5 OT DIIS 0.15E+00 1.4 0.00017480 -3799.9079028558 -1.43E-01
6 OT DIIS 0.15E+00 1.4 0.00009111 -3799.9650302495 -5.71E-02
7 OT DIIS 0.15E+00 1.4 0.00005047 -3799.9797251108 -1.47E-02
8 OT DIIS 0.15E+00 1.4 0.00002673 -3799.9843613392 -4.64E-03
9 OT DIIS 0.15E+00 1.4 0.00001387 -3799.9857040792 -1.34E-03
10 OT DIIS 0.15E+00 1.4 0.00000873 -3799.9860114857 -3.07E-04
11 OT DIIS 0.15E+00 1.4 0.00000466 -3799.9861572696 -1.46E-04
12 OT DIIS 0.15E+00 1.4 0.00000309 -3799.9861915898 -3.43E-05
13 OT DIIS 0.15E+00 1.4 0.00000183 -3799.9862086340 -1.70E-05
14 OT DIIS 0.15E+00 1.4 0.00000123 -3799.9862138186 -5.18E-06
15 OT DIIS 0.15E+00 1.4 0.00000093 -3799.9862159007 -2.08E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000516 -0.0000000516
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000523
Total charge density g-space grids: -0.0000000523
Overlap energy of the core charge distribution: 0.00001118382866
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.02536753439608
Hartree energy: 4108.35144411580222
Exchange-correlation energy: -927.88895435277209
Total energy: -3799.98621590072344
outer SCF iter = 1 RMS gradient = 0.93E-06 energy = -3799.9862159007
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.986215900723437
MD| ***************************************************************************
MD| Step number 25044
MD| Time [fs] 12522.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.247264 22.694439
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998621590E+04 -0.380000023302E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00239101 -3794.7316270072 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138139 -3797.7777797137 -3.05E+00
3 OT DIIS 0.15E+00 1.4 0.00054339 -3799.4358947696 -1.66E+00
4 OT DIIS 0.15E+00 1.4 0.00030559 -3799.7741815279 -3.38E-01
5 OT DIIS 0.15E+00 1.4 0.00017672 -3799.9166583024 -1.42E-01
6 OT DIIS 0.15E+00 1.4 0.00009139 -3799.9748910007 -5.82E-02
7 OT DIIS 0.15E+00 1.4 0.00005038 -3799.9895885159 -1.47E-02
8 OT DIIS 0.15E+00 1.4 0.00002640 -3799.9942008603 -4.61E-03
9 OT DIIS 0.15E+00 1.4 0.00001362 -3799.9955060436 -1.31E-03
10 OT DIIS 0.15E+00 1.4 0.00000863 -3799.9957987264 -2.93E-04
11 OT DIIS 0.15E+00 1.4 0.00000458 -3799.9959406483 -1.42E-04
12 OT DIIS 0.15E+00 1.4 0.00000297 -3799.9959740075 -3.34E-05
13 OT DIIS 0.15E+00 1.4 0.00000161 -3799.9959901456 -1.61E-05
14 OT DIIS 0.15E+00 1.4 0.00000106 -3799.9959937933 -3.65E-06
15 OT DIIS 0.15E+00 1.4 0.00000077 -3799.9959951788 -1.39E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998601 0.0000001399
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001393
Total charge density g-space grids: 0.0000001393
Overlap energy of the core charge distribution: 0.00001127496260
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.28850708029222
Hartree energy: 4106.71650511549979
Exchange-correlation energy: -928.52693426755093
Total energy: -3799.99599517877505
outer SCF iter = 1 RMS gradient = 0.77E-06 energy = -3799.9959951788
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.995995178775047
MD| ***************************************************************************
MD| Step number 25052
MD| Time [fs] 12526.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.395147 22.694605
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999599518E+04 -0.380000023201E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00240003 -3794.6983459290 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138328 -3797.7663918022 -3.07E+00
3 OT DIIS 0.15E+00 1.4 0.00054184 -3799.4224893653 -1.66E+00
4 OT DIIS 0.15E+00 1.4 0.00030299 -3799.7584694449 -3.36E-01
5 OT DIIS 0.15E+00 1.4 0.00017898 -3799.8945654496 -1.36E-01
6 OT DIIS 0.15E+00 1.4 0.00009294 -3799.9537391326 -5.92E-02
7 OT DIIS 0.15E+00 1.4 0.00005087 -3799.9689826901 -1.52E-02
8 OT DIIS 0.15E+00 1.4 0.00002670 -3799.9736909826 -4.71E-03
9 OT DIIS 0.15E+00 1.4 0.00001378 -3799.9750189606 -1.33E-03
10 OT DIIS 0.15E+00 1.4 0.00000868 -3799.9753187193 -3.00E-04
11 OT DIIS 0.15E+00 1.4 0.00000483 -3799.9754572275 -1.39E-04
12 OT DIIS 0.15E+00 1.4 0.00000255 -3799.9755035743 -4.63E-05
13 OT DIIS 0.15E+00 1.4 0.00000157 -3799.9755149268 -1.14E-05
14 OT DIIS 0.15E+00 1.4 0.00000110 -3799.9755185350 -3.61E-06
15 OT DIIS 0.15E+00 1.4 0.00000076 -3799.9755204696 -1.93E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999411 0.0000000589
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000583
Total charge density g-space grids: 0.0000000583
Overlap energy of the core charge distribution: 0.00001269976015
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.26241420790802
Hartree energy: 4108.19622737545524
Exchange-correlation energy: -927.96009037078784
Total energy: -3799.97552046964302
outer SCF iter = 1 RMS gradient = 0.76E-06 energy = -3799.9755204696
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.975520469643016
MD| ***************************************************************************
MD| Step number 25060
MD| Time [fs] 12530.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.578289 22.695050
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997552047E+04 -0.380000022617E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00241100 -3794.6244799523 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139589 -3797.7236157845 -3.10E+00
3 OT DIIS 0.15E+00 1.4 0.00055185 -3799.4220654434 -1.70E+00
4 OT DIIS 0.15E+00 1.4 0.00031029 -3799.7726289041 -3.51E-01
5 OT DIIS 0.15E+00 1.4 0.00017736 -3799.9216545431 -1.49E-01
6 OT DIIS 0.15E+00 1.4 0.00009145 -3799.9805740574 -5.89E-02
7 OT DIIS 0.15E+00 1.4 0.00005061 -3799.9952884134 -1.47E-02
8 OT DIIS 0.15E+00 1.4 0.00002665 -3799.9999385440 -4.65E-03
9 OT DIIS 0.15E+00 1.4 0.00001386 -3800.0012604871 -1.32E-03
10 OT DIIS 0.15E+00 1.4 0.00000834 -3800.0015843526 -3.24E-04
11 OT DIIS 0.15E+00 1.4 0.00000469 -3800.0017116492 -1.27E-04
12 OT DIIS 0.15E+00 1.4 0.00000315 -3800.0017468726 -3.52E-05
13 OT DIIS 0.15E+00 1.4 0.00000167 -3800.0017670946 -2.02E-05
14 OT DIIS 0.15E+00 1.4 0.00000115 -3800.0017716365 -4.54E-06
15 OT DIIS 0.15E+00 1.4 0.00000086 -3800.0017737129 -2.08E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999587 0.0000000413
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000407
Total charge density g-space grids: 0.0000000407
Overlap energy of the core charge distribution: 0.00001544149422
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.80041472610537
Hartree energy: 4107.07792916527433
Exchange-correlation energy: -928.40604866381375
Total energy: -3800.00177371291829
outer SCF iter = 1 RMS gradient = 0.86E-06 energy = -3800.0017737129
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.001773712918293
MD| ***************************************************************************
MD| Step number 25068
MD| Time [fs] 12534.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.056883 22.695371
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000177371E+04 -0.380000022654E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00238533 -3794.7793193087 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137692 -3797.8115117047 -3.03E+00
3 OT DIIS 0.15E+00 1.4 0.00053864 -3799.4553644177 -1.64E+00
4 OT DIIS 0.15E+00 1.5 0.00030344 -3799.7868032283 -3.31E-01
5 OT DIIS 0.15E+00 1.4 0.00017790 -3799.9251819213 -1.38E-01
6 OT DIIS 0.15E+00 1.4 0.00009283 -3799.9838078871 -5.86E-02
7 OT DIIS 0.15E+00 1.4 0.00005101 -3799.9990542327 -1.52E-02
8 OT DIIS 0.15E+00 1.4 0.00002678 -3800.0038003057 -4.75E-03
9 OT DIIS 0.15E+00 1.4 0.00001379 -3800.0051417512 -1.34E-03
10 OT DIIS 0.15E+00 1.4 0.00000866 -3800.0054415324 -3.00E-04
11 OT DIIS 0.15E+00 1.4 0.00000472 -3800.0055793936 -1.38E-04
12 OT DIIS 0.15E+00 1.4 0.00000248 -3800.0056222668 -4.29E-05
13 OT DIIS 0.15E+00 1.4 0.00000152 -3800.0056321809 -9.91E-06
14 OT DIIS 0.15E+00 1.4 0.00000102 -3800.0056353440 -3.16E-06
15 OT DIIS 0.15E+00 1.4 0.00000069 -3800.0056367372 -1.39E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999039 0.0000000961
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000954
Total charge density g-space grids: 0.0000000954
Overlap energy of the core charge distribution: 0.00001219365604
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.86243298943600
Hartree energy: 4107.75588936050553
Exchange-correlation energy: -928.14988689879362
Total energy: -3800.00563673717534
outer SCF iter = 1 RMS gradient = 0.69E-06 energy = -3800.0056367372
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.005636737175337
MD| ***************************************************************************
MD| Step number 25076
MD| Time [fs] 12538.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.679930 22.695603
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000563674E+04 -0.380000022781E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00234297 -3794.9133993572 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00135778 -3797.8423523918 -2.93E+00
3 OT DIIS 0.15E+00 1.4 0.00053156 -3799.4501580489 -1.61E+00
4 OT DIIS 0.15E+00 1.4 0.00030136 -3799.7741337801 -3.24E-01
5 OT DIIS 0.15E+00 1.4 0.00017342 -3799.9149592160 -1.41E-01
6 OT DIIS 0.15E+00 1.4 0.00009037 -3799.9714685170 -5.65E-02
7 OT DIIS 0.15E+00 1.4 0.00005005 -3799.9859453622 -1.45E-02
8 OT DIIS 0.15E+00 1.4 0.00002647 -3799.9905061475 -4.56E-03
9 OT DIIS 0.15E+00 1.4 0.00001386 -3799.9918177614 -1.31E-03
10 OT DIIS 0.15E+00 1.4 0.00000873 -3799.9921284457 -3.11E-04
11 OT DIIS 0.15E+00 1.4 0.00000473 -3799.9922753655 -1.47E-04
12 OT DIIS 0.15E+00 1.4 0.00000324 -3799.9923103512 -3.50E-05
13 OT DIIS 0.15E+00 1.4 0.00000190 -3799.9923306294 -2.03E-05
14 OT DIIS 0.15E+00 1.4 0.00000133 -3799.9923365263 -5.90E-06
15 OT DIIS 0.15E+00 1.4 0.00000103 -3799.9923392178 -2.69E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1779.9999999581 0.0000000419
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000413
Total charge density g-space grids: 0.0000000413
Overlap energy of the core charge distribution: 0.00001094263589
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.41029696840815
Hartree energy: 4108.08177534949755
Exchange-correlation energy: -928.01033809639125
Total energy: -3799.99233921782707
outer SCF iter = 1 RMS gradient = 0.10E-05 energy = -3799.9923392178
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.1 0.00000074 -3799.9923413485 -2.13E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1779.9999999581 0.0000000419
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000413
Total charge density g-space grids: 0.0000000413
Overlap energy of the core charge distribution: 0.00001094263589
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.41079780316340
Hartree energy: 4108.08138506335217
Exchange-correlation energy: -928.01045077569609
Total energy: -3799.99234134852213
outer SCF iter = 2 RMS gradient = 0.74E-06 energy = -3799.9923413485
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.992341348522132
MD| ***************************************************************************
MD| Step number 25084
MD| Time [fs] 12542.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.070570 22.696161
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999234135E+04 -0.380000022596E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00234810 -3794.9382980385 -3.79E+03
2 OT DIIS 0.15E+00 1.3 0.00135697 -3797.8769280141 -2.94E+00
3 OT DIIS 0.15E+00 1.4 0.00053214 -3799.4769317834 -1.60E+00
4 OT DIIS 0.15E+00 1.4 0.00029889 -3799.8012894399 -3.24E-01
5 OT DIIS 0.15E+00 1.4 0.00017194 -3799.9379965463 -1.37E-01
6 OT DIIS 0.15E+00 1.4 0.00008876 -3799.9929347286 -5.49E-02
7 OT DIIS 0.15E+00 1.4 0.00004891 -3800.0067045136 -1.38E-02
8 OT DIIS 0.15E+00 1.4 0.00002577 -3800.0110120563 -4.31E-03
9 OT DIIS 0.15E+00 1.4 0.00001332 -3800.0122503220 -1.24E-03
10 OT DIIS 0.15E+00 1.4 0.00000850 -3800.0125279448 -2.78E-04
11 OT DIIS 0.15E+00 1.4 0.00000460 -3800.0126649692 -1.37E-04
12 OT DIIS 0.15E+00 1.4 0.00000280 -3800.0127024139 -3.74E-05
13 OT DIIS 0.15E+00 1.4 0.00000180 -3800.0127152299 -1.28E-05
14 OT DIIS 0.15E+00 1.4 0.00000122 -3800.0127201765 -4.95E-06
15 OT DIIS 0.15E+00 1.4 0.00000091 -3800.0127222392 -2.06E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000362 -0.0000000362
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000368
Total charge density g-space grids: -0.0000000368
Overlap energy of the core charge distribution: 0.00001358219855
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.08552917534689
Hartree energy: 4106.84528194643281
Exchange-correlation energy: -928.46946256120373
Total energy: -3800.01272223920296
outer SCF iter = 1 RMS gradient = 0.91E-06 energy = -3800.0127222392
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.012722239202958
MD| ***************************************************************************
MD| Step number 25092
MD| Time [fs] 12546.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.226212 22.696285
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001272224E+04 -0.380000022889E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00236545 -3794.8431520417 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00136915 -3797.8278849510 -2.98E+00
3 OT DIIS 0.15E+00 1.4 0.00053577 -3799.4599330942 -1.63E+00
4 OT DIIS 0.15E+00 1.4 0.00030033 -3799.7896258711 -3.30E-01
5 OT DIIS 0.15E+00 1.4 0.00017351 -3799.9268331844 -1.37E-01
6 OT DIIS 0.15E+00 1.4 0.00008902 -3799.9828886661 -5.61E-02
7 OT DIIS 0.15E+00 1.4 0.00004905 -3799.9966998014 -1.38E-02
8 OT DIIS 0.15E+00 1.4 0.00002602 -3800.0010184887 -4.32E-03
9 OT DIIS 0.15E+00 1.4 0.00001351 -3800.0022778846 -1.26E-03
10 OT DIIS 0.15E+00 1.4 0.00000850 -3800.0025670512 -2.89E-04
11 OT DIIS 0.15E+00 1.4 0.00000458 -3800.0027027414 -1.36E-04
12 OT DIIS 0.15E+00 1.4 0.00000268 -3800.0027402928 -3.76E-05
13 OT DIIS 0.15E+00 1.4 0.00000170 -3800.0027516336 -1.13E-05
14 OT DIIS 0.15E+00 1.4 0.00000111 -3800.0027558111 -4.18E-06
15 OT DIIS 0.15E+00 1.4 0.00000078 -3800.0027574498 -1.64E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999156 0.0000000844
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000838
Total charge density g-space grids: 0.0000000838
Overlap energy of the core charge distribution: 0.00001321257069
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.02072577061972
Hartree energy: 4108.33429251935468
Exchange-correlation energy: -927.88370457032420
Total energy: -3800.00275744975625
outer SCF iter = 1 RMS gradient = 0.78E-06 energy = -3800.0027574498
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.002757449756245
MD| ***************************************************************************
MD| Step number 25100
MD| Time [fs] 12550.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.756126 22.696533
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000275745E+04 -0.380000022948E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00236192 -3794.8648294459 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00136981 -3797.8412700942 -2.98E+00
3 OT DIIS 0.15E+00 1.4 0.00053983 -3799.4799117147 -1.64E+00
4 OT DIIS 0.15E+00 1.4 0.00030337 -3799.8148580948 -3.35E-01
5 OT DIIS 0.15E+00 1.4 0.00017324 -3799.9567895427 -1.42E-01
6 OT DIIS 0.15E+00 1.4 0.00008904 -3800.0128376132 -5.60E-02
7 OT DIIS 0.15E+00 1.4 0.00004899 -3800.0267632787 -1.39E-02
8 OT DIIS 0.15E+00 1.4 0.00002570 -3800.0311085282 -4.35E-03
9 OT DIIS 0.15E+00 2.9 0.00001334 -3800.0323356154 -1.23E-03
10 OT DIIS 0.15E+00 1.4 0.00000797 -3800.0326367053 -3.01E-04
11 OT DIIS 0.15E+00 1.4 0.00000443 -3800.0327516151 -1.15E-04
12 OT DIIS 0.15E+00 1.4 0.00000288 -3800.0327833205 -3.17E-05
13 OT DIIS 0.15E+00 1.4 0.00000145 -3800.0327996052 -1.63E-05
14 OT DIIS 0.15E+00 1.4 0.00000096 -3800.0328027873 -3.18E-06
*** SCF run converged in 14 steps ***
Electronic density on regular grids: -1779.9999999210 0.0000000790
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000784
Total charge density g-space grids: 0.0000000784
Overlap energy of the core charge distribution: 0.00001142798252
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.66063782633682
Hartree energy: 4107.13881223301996
Exchange-correlation energy: -928.35817989264535
Total energy: -3800.03280278728380
outer SCF iter = 1 RMS gradient = 0.96E-06 energy = -3800.0328027873
outer SCF loop converged in 1 iterations or 14 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.032802787283799
MD| ***************************************************************************
MD| Step number 25108
MD| Time [fs] 12554.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.348870 22.696685
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003280279E+04 -0.380000023709E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00234659 -3794.9710837050 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00135551 -3797.9060801780 -2.93E+00
3 OT DIIS 0.15E+00 1.4 0.00053236 -3799.5009815739 -1.59E+00
4 OT DIIS 0.15E+00 1.4 0.00029955 -3799.8255690858 -3.25E-01
5 OT DIIS 0.15E+00 1.4 0.00017468 -3799.9611116110 -1.36E-01
6 OT DIIS 0.15E+00 1.4 0.00009117 -3800.0174803711 -5.64E-02
7 OT DIIS 0.15E+00 1.4 0.00005053 -3800.0320958894 -1.46E-02
8 OT DIIS 0.15E+00 1.4 0.00002655 -3800.0367599540 -4.66E-03
9 OT DIIS 0.15E+00 1.4 0.00001374 -3800.0380798523 -1.32E-03
10 OT DIIS 0.15E+00 1.4 0.00000868 -3800.0383789614 -2.99E-04
11 OT DIIS 0.15E+00 1.4 0.00000482 -3800.0385187390 -1.40E-04
12 OT DIIS 0.15E+00 1.4 0.00000260 -3800.0385645983 -4.59E-05
13 OT DIIS 0.15E+00 1.4 0.00000168 -3800.0385759129 -1.13E-05
14 OT DIIS 0.15E+00 1.4 0.00000118 -3800.0385801522 -4.24E-06
15 OT DIIS 0.15E+00 1.4 0.00000085 -3800.0385823811 -2.23E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000113 -0.0000000113
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000120
Total charge density g-space grids: -0.0000000120
Overlap energy of the core charge distribution: 0.00001125766825
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.68449931885061
Hartree energy: 4107.84754144527324
Exchange-correlation energy: -928.09655002093780
Total energy: -3800.03858238112298
outer SCF iter = 1 RMS gradient = 0.85E-06 energy = -3800.0385823811
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.038582381122978
MD| ***************************************************************************
MD| Step number 25116
MD| Time [fs] 12558.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.728318 22.696926
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003858238E+04 -0.380000024603E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00232790 -3795.0248364973 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00134635 -3797.9135976528 -2.89E+00
3 OT DIIS 0.15E+00 1.4 0.00052876 -3799.4909954832 -1.58E+00
4 OT DIIS 0.15E+00 1.4 0.00029761 -3799.8116445944 -3.21E-01
5 OT DIIS 0.15E+00 1.4 0.00017153 -3799.9475929712 -1.36E-01
6 OT DIIS 0.15E+00 1.4 0.00008892 -3800.0026509362 -5.51E-02
7 OT DIIS 0.15E+00 1.4 0.00004919 -3800.0166447082 -1.40E-02
8 OT DIIS 0.15E+00 1.4 0.00002583 -3800.0210814861 -4.44E-03
9 OT DIIS 0.15E+00 1.4 0.00001330 -3800.0223397796 -1.26E-03
10 OT DIIS 0.15E+00 1.4 0.00000835 -3800.0226229436 -2.83E-04
11 OT DIIS 0.15E+00 1.4 0.00000446 -3800.0227544495 -1.32E-04
12 OT DIIS 0.15E+00 1.4 0.00000295 -3800.0227856526 -3.12E-05
13 OT DIIS 0.15E+00 1.4 0.00000154 -3800.0228022255 -1.66E-05
14 OT DIIS 0.15E+00 1.4 0.00000103 -3800.0228056067 -3.38E-06
15 OT DIIS 0.15E+00 1.4 0.00000075 -3800.0228069832 -1.38E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999119 0.0000000881
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000875
Total charge density g-space grids: 0.0000000875
Overlap energy of the core charge distribution: 0.00001366654523
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.11835656319818
Hartree energy: 4107.53918321817946
Exchange-correlation energy: -928.20627604919036
Total energy: -3800.02280698324512
outer SCF iter = 1 RMS gradient = 0.75E-06 energy = -3800.0228069832
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.022806983245118
MD| ***************************************************************************
MD| Step number 25124
MD| Time [fs] 12562.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.513938 22.697116
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002280698E+04 -0.380000025128E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00235660 -3794.9398347368 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00136057 -3797.8981568907 -2.96E+00
3 OT DIIS 0.15E+00 1.4 0.00053577 -3799.5055686332 -1.61E+00
4 OT DIIS 0.15E+00 1.4 0.00029936 -3799.8355022156 -3.30E-01
5 OT DIIS 0.15E+00 1.4 0.00017133 -3799.9732883123 -1.38E-01
6 OT DIIS 0.15E+00 1.4 0.00008932 -3800.0275623517 -5.43E-02
7 OT DIIS 0.15E+00 1.4 0.00004949 -3800.0415621409 -1.40E-02
8 OT DIIS 0.15E+00 1.4 0.00002602 -3800.0460125806 -4.45E-03
9 OT DIIS 0.15E+00 1.4 0.00001342 -3800.0472795164 -1.27E-03
10 OT DIIS 0.15E+00 1.4 0.00000851 -3800.0475628587 -2.83E-04
11 OT DIIS 0.15E+00 1.4 0.00000458 -3800.0477002085 -1.37E-04
12 OT DIIS 0.15E+00 1.4 0.00000287 -3800.0477357576 -3.55E-05
13 OT DIIS 0.15E+00 1.4 0.00000179 -3800.0477495907 -1.38E-05
14 OT DIIS 0.15E+00 1.4 0.00000118 -3800.0477544144 -4.82E-06
15 OT DIIS 0.15E+00 1.4 0.00000088 -3800.0477562533 -1.84E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998595 0.0000001405
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001398
Total charge density g-space grids: 0.0000001398
Overlap energy of the core charge distribution: 0.00001398735129
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.65714205508175
Hartree energy: 4107.12052226393007
Exchange-correlation energy: -928.35135017770801
Total energy: -3800.04775625332240
outer SCF iter = 1 RMS gradient = 0.88E-06 energy = -3800.0477562533
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.047756253322405
MD| ***************************************************************************
MD| Step number 25132
MD| Time [fs] 12566.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.233660 22.697473
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004775625E+04 -0.380000026232E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00238778 -3794.7865280637 -3.79E+03
2 OT DIIS 0.15E+00 1.3 0.00138161 -3797.8269679485 -3.04E+00
3 OT DIIS 0.15E+00 1.4 0.00054296 -3799.4890522714 -1.66E+00
4 OT DIIS 0.15E+00 1.4 0.00030464 -3799.8285356342 -3.39E-01
5 OT DIIS 0.15E+00 1.4 0.00017675 -3799.9699067652 -1.41E-01
6 OT DIIS 0.15E+00 1.4 0.00009140 -3800.0282936986 -5.84E-02
7 OT DIIS 0.15E+00 1.4 0.00004996 -3800.0430598847 -1.48E-02
8 OT DIIS 0.15E+00 1.4 0.00002625 -3800.0475879389 -4.53E-03
9 OT DIIS 0.15E+00 1.4 0.00001362 -3800.0488751077 -1.29E-03
10 OT DIIS 0.15E+00 1.4 0.00000871 -3800.0491662191 -2.91E-04
11 OT DIIS 0.15E+00 1.4 0.00000472 -3800.0493107327 -1.45E-04
12 OT DIIS 0.15E+00 1.4 0.00000297 -3800.0493492219 -3.85E-05
13 OT DIIS 0.15E+00 1.4 0.00000181 -3800.0493647391 -1.55E-05
14 OT DIIS 0.15E+00 1.4 0.00000127 -3800.0493695365 -4.80E-06
15 OT DIIS 0.15E+00 1.4 0.00000095 -3800.0493718180 -2.28E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999449 0.0000000551
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000545
Total charge density g-space grids: 0.0000000545
Overlap energy of the core charge distribution: 0.00001207572017
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.79586555831520
Hartree energy: 4107.72792557184766
Exchange-correlation energy: -928.09909064189162
Total energy: -3800.04937181798732
outer SCF iter = 1 RMS gradient = 0.95E-06 energy = -3800.0493718180
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.049371817987321
MD| ***************************************************************************
MD| Step number 25140
MD| Time [fs] 12570.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.993251 22.697773
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004937182E+04 -0.380000027370E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00237664 -3794.8495220469 -3.79E+03
2 OT DIIS 0.15E+00 1.3 0.00137668 -3797.8628360062 -3.01E+00
3 OT DIIS 0.15E+00 1.4 0.00054005 -3799.5148723334 -1.65E+00
4 OT DIIS 0.15E+00 1.4 0.00030331 -3799.8501592479 -3.35E-01
5 OT DIIS 0.15E+00 1.4 0.00017536 -3799.9906677858 -1.41E-01
6 OT DIIS 0.15E+00 1.4 0.00009067 -3800.0480993355 -5.74E-02
7 OT DIIS 0.15E+00 1.4 0.00004966 -3800.0626290583 -1.45E-02
8 OT DIIS 0.15E+00 1.4 0.00002603 -3800.0670981749 -4.47E-03
9 OT DIIS 0.15E+00 1.4 0.00001348 -3800.0683593929 -1.26E-03
10 OT DIIS 0.15E+00 1.4 0.00000854 -3800.0686450334 -2.86E-04
11 OT DIIS 0.15E+00 1.4 0.00000452 -3800.0687837370 -1.39E-04
12 OT DIIS 0.15E+00 1.4 0.00000292 -3800.0688167552 -3.30E-05
13 OT DIIS 0.15E+00 1.4 0.00000171 -3800.0688317498 -1.50E-05
14 OT DIIS 0.15E+00 1.4 0.00000115 -3800.0688359873 -4.24E-06
15 OT DIIS 0.15E+00 1.4 0.00000085 -3800.0688377056 -1.72E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000858 -0.0000000858
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000865
Total charge density g-space grids: -0.0000000865
Overlap energy of the core charge distribution: 0.00001303831676
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.87842447011735
Hartree energy: 4106.93368066073526
Exchange-correlation energy: -928.40687149275163
Total energy: -3800.06883770556124
outer SCF iter = 1 RMS gradient = 0.85E-06 energy = -3800.0688377056
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.068837705561236
MD| ***************************************************************************
MD| Step number 25148
MD| Time [fs] 12574.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.522945 22.697964
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380006883771E+04 -0.380000028957E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00233588 -3795.0286344756 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00135229 -3797.9395827657 -2.91E+00
3 OT DIIS 0.15E+00 1.4 0.00052949 -3799.5320536294 -1.59E+00
4 OT DIIS 0.15E+00 1.4 0.00029816 -3799.8544711302 -3.22E-01
5 OT DIIS 0.15E+00 1.4 0.00017159 -3799.9909683694 -1.36E-01
6 OT DIIS 0.15E+00 1.4 0.00008950 -3800.0455184400 -5.46E-02
7 OT DIIS 0.15E+00 1.4 0.00004957 -3800.0595762750 -1.41E-02
8 OT DIIS 0.15E+00 1.4 0.00002612 -3800.0640471865 -4.47E-03
9 OT DIIS 0.15E+00 1.4 0.00001352 -3800.0653274694 -1.28E-03
10 OT DIIS 0.15E+00 1.4 0.00000860 -3800.0656156263 -2.88E-04
11 OT DIIS 0.15E+00 1.4 0.00000468 -3800.0657544348 -1.39E-04
12 OT DIIS 0.15E+00 1.4 0.00000263 -3800.0657957224 -4.13E-05
13 OT DIIS 0.15E+00 1.4 0.00000171 -3800.0658068014 -1.11E-05
14 OT DIIS 0.15E+00 1.4 0.00000115 -3800.0658111020 -4.30E-06
15 OT DIIS 0.15E+00 1.4 0.00000083 -3800.0658129360 -1.83E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999947 0.0000000053
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000047
Total charge density g-space grids: 0.0000000047
Overlap energy of the core charge distribution: 0.00001597519773
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.15977751936953
Hartree energy: 4107.46111301248675
Exchange-correlation energy: -928.21263506106732
Total energy: -3800.06581293599129
outer SCF iter = 1 RMS gradient = 0.83E-06 energy = -3800.0658129360
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.065812935991289
MD| ***************************************************************************
MD| Step number 25156
MD| Time [fs] 12578.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.570550 22.698166
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380006581294E+04 -0.380000030471E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00232301 -3795.0543866209 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00134556 -3797.9326909225 -2.88E+00
3 OT DIIS 0.15E+00 1.4 0.00052897 -3799.5109114730 -1.58E+00
4 OT DIIS 0.15E+00 1.4 0.00029915 -3799.8317356553 -3.21E-01
5 OT DIIS 0.15E+00 1.4 0.00017221 -3799.9696401651 -1.38E-01
6 OT DIIS 0.15E+00 1.4 0.00008919 -3800.0252528502 -5.56E-02
7 OT DIIS 0.15E+00 1.4 0.00004955 -3800.0393196713 -1.41E-02
8 OT DIIS 0.15E+00 1.4 0.00002612 -3800.0438253406 -4.51E-03
9 OT DIIS 0.15E+00 1.4 0.00001359 -3800.0451128408 -1.29E-03
10 OT DIIS 0.15E+00 1.4 0.00000849 -3800.0454130620 -3.00E-04
11 OT DIIS 0.15E+00 1.4 0.00000457 -3800.0455499864 -1.37E-04
12 OT DIIS 0.15E+00 1.4 0.00000305 -3800.0455827908 -3.28E-05
13 OT DIIS 0.15E+00 1.4 0.00000161 -3800.0456008188 -1.80E-05
14 OT DIIS 0.15E+00 1.4 0.00000109 -3800.0456046568 -3.84E-06
15 OT DIIS 0.15E+00 1.4 0.00000081 -3800.0456062889 -1.63E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000032 -0.0000000032
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000039
Total charge density g-space grids: -0.0000000039
Overlap energy of the core charge distribution: 0.00001359412449
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.65028888701545
Hartree energy: 4107.13095489648640
Exchange-correlation energy: -928.35277928458595
Total energy: -3800.04560628893796
outer SCF iter = 1 RMS gradient = 0.81E-06 energy = -3800.0456062889
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.045606288937961
MD| ***************************************************************************
MD| Step number 25164
MD| Time [fs] 12582.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.414247 22.698331
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004560629E+04 -0.380000031515E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00236370 -3794.9300339313 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00136311 -3797.9049362398 -2.97E+00
3 OT DIIS 0.15E+00 1.4 0.00053797 -3799.5157071927 -1.61E+00
4 OT DIIS 0.15E+00 1.4 0.00030120 -3799.8476756902 -3.32E-01
5 OT DIIS 0.15E+00 1.4 0.00017529 -3799.9847450797 -1.37E-01
6 OT DIIS 0.15E+00 1.4 0.00009235 -3800.0412517566 -5.65E-02
7 OT DIIS 0.15E+00 1.4 0.00005096 -3800.0563937174 -1.51E-02
8 OT DIIS 0.15E+00 1.4 0.00002650 -3800.0611649601 -4.77E-03
9 OT DIIS 0.15E+00 1.4 0.00001361 -3800.0624808272 -1.32E-03
10 OT DIIS 0.15E+00 1.4 0.00000861 -3800.0627707023 -2.90E-04
11 OT DIIS 0.15E+00 1.4 0.00000465 -3800.0629093792 -1.39E-04
12 OT DIIS 0.15E+00 1.4 0.00000272 -3800.0629480539 -3.87E-05
13 OT DIIS 0.15E+00 1.4 0.00000169 -3800.0629599287 -1.19E-05
14 OT DIIS 0.15E+00 1.4 0.00000109 -3800.0629640275 -4.10E-06
15 OT DIIS 0.15E+00 1.4 0.00000079 -3800.0629654826 -1.46E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000704 -0.0000000704
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000710
Total charge density g-space grids: -0.0000000710
Overlap energy of the core charge distribution: 0.00001168033536
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.39292657132410
Hartree energy: 4107.29972186337363
Exchange-correlation energy: -928.28154121565660
Total energy: -3800.06296548260207
outer SCF iter = 1 RMS gradient = 0.79E-06 energy = -3800.0629654826
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.062965482602067
MD| ***************************************************************************
MD| Step number 25172
MD| Time [fs] 12586.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.684823 22.698558
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380006296548E+04 -0.380000032957E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00237988 -3794.9112853992 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137206 -3797.9268071731 -3.02E+00
3 OT DIIS 0.15E+00 1.4 0.00054009 -3799.5585758934 -1.63E+00
4 OT DIIS 0.15E+00 1.4 0.00030132 -3799.8930848564 -3.35E-01
5 OT DIIS 0.15E+00 1.4 0.00017553 -3800.0298898970 -1.37E-01
6 OT DIIS 0.15E+00 1.4 0.00009064 -3800.0872030806 -5.73E-02
7 OT DIIS 0.15E+00 1.4 0.00004961 -3800.1017080272 -1.45E-02
8 OT DIIS 0.15E+00 1.4 0.00002608 -3800.1061646007 -4.46E-03
9 OT DIIS 0.15E+00 1.4 0.00001340 -3800.1074347620 -1.27E-03
10 OT DIIS 0.15E+00 1.4 0.00000848 -3800.1077157402 -2.81E-04
11 OT DIIS 0.15E+00 1.4 0.00000454 -3800.1078510521 -1.35E-04
12 OT DIIS 0.15E+00 1.4 0.00000286 -3800.1078851984 -3.41E-05
13 OT DIIS 0.15E+00 1.4 0.00000166 -3800.1078993669 -1.42E-05
14 OT DIIS 0.15E+00 1.4 0.00000110 -3800.1079032175 -3.85E-06
15 OT DIIS 0.15E+00 1.4 0.00000080 -3800.1079047214 -1.50E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000634 -0.0000000634
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000640
Total charge density g-space grids: -0.0000000640
Overlap energy of the core charge distribution: 0.00001317435197
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.92320448892815
Hartree energy: 4107.59540324024420
Exchange-correlation energy: -928.15244124290120
Total energy: -3800.10790472135386
outer SCF iter = 1 RMS gradient = 0.80E-06 energy = -3800.1079047214
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.107904721353862
MD| ***************************************************************************
MD| Step number 25180
MD| Time [fs] 12590.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.471620 22.698736
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380010790472E+04 -0.380000035428E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00235293 -3795.0266286210 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00135801 -3797.9754073606 -2.95E+00
3 OT DIIS 0.15E+00 1.4 0.00053413 -3799.5758294931 -1.60E+00
4 OT DIIS 0.15E+00 1.4 0.00029842 -3799.9028185082 -3.27E-01
5 OT DIIS 0.15E+00 1.4 0.00017371 -3800.0371179786 -1.34E-01
6 OT DIIS 0.15E+00 1.4 0.00009034 -3800.0930974940 -5.60E-02
7 OT DIIS 0.15E+00 1.4 0.00004935 -3800.1075789783 -1.45E-02
8 OT DIIS 0.15E+00 1.4 0.00002591 -3800.1119937600 -4.41E-03
9 OT DIIS 0.15E+00 1.4 0.00001355 -3800.1132390909 -1.25E-03
10 OT DIIS 0.15E+00 1.4 0.00000855 -3800.1135329830 -2.94E-04
11 OT DIIS 0.15E+00 1.4 0.00000461 -3800.1136731015 -1.40E-04
12 OT DIIS 0.15E+00 1.6 0.00000306 -3800.1137076290 -3.45E-05
13 OT DIIS 0.15E+00 1.4 0.00000185 -3800.1137248048 -1.72E-05
14 OT DIIS 0.15E+00 1.4 0.00000128 -3800.1137301821 -5.38E-06
15 OT DIIS 0.15E+00 1.4 0.00000098 -3800.1137325762 -2.39E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000093 -0.0000000093
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000099
Total charge density g-space grids: -0.0000000099
Overlap energy of the core charge distribution: 0.00001488184873
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.26532906185366
Hartree energy: 4107.34320497375757
Exchange-correlation energy: -928.24819711169607
Total energy: -3800.11373257621381
outer SCF iter = 1 RMS gradient = 0.98E-06 energy = -3800.1137325762
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.113732576213806
MD| ***************************************************************************
MD| Step number 25188
MD| Time [fs] 12594.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.968814 22.699027
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380011373258E+04 -0.380000038028E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00232087 -3795.1309880638 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00134150 -3798.0022088292 -2.87E+00
3 OT DIIS 0.15E+00 1.4 0.00052873 -3799.5667644583 -1.56E+00
4 OT DIIS 0.15E+00 1.4 0.00029699 -3799.8879808353 -3.21E-01
5 OT DIIS 0.15E+00 1.4 0.00017361 -3800.0208385856 -1.33E-01
6 OT DIIS 0.15E+00 1.4 0.00009042 -3800.0767738076 -5.59E-02
7 OT DIIS 0.15E+00 1.4 0.00004976 -3800.0912103448 -1.44E-02
8 OT DIIS 0.15E+00 1.4 0.00002616 -3800.0957311241 -4.52E-03
9 OT DIIS 0.15E+00 1.4 0.00001346 -3800.0970153687 -1.28E-03
10 OT DIIS 0.15E+00 1.4 0.00000857 -3800.0972984507 -2.83E-04
11 OT DIIS 0.15E+00 1.4 0.00000464 -3800.0974362668 -1.38E-04
12 OT DIIS 0.15E+00 1.4 0.00000268 -3800.0974757506 -3.95E-05
13 OT DIIS 0.15E+00 1.4 0.00000168 -3800.0974874760 -1.17E-05
14 OT DIIS 0.15E+00 1.4 0.00000115 -3800.0974914684 -3.99E-06
15 OT DIIS 0.15E+00 1.4 0.00000082 -3800.0974932823 -1.81E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999830 0.0000000170
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000163
Total charge density g-space grids: 0.0000000163
Overlap energy of the core charge distribution: 0.00001216733586
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.21263152419669
Hartree energy: 4107.40265678216201
Exchange-correlation energy: -928.23870937399806
Total energy: -3800.09749328228099
outer SCF iter = 1 RMS gradient = 0.82E-06 energy = -3800.0974932823
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.097493282280993
MD| ***************************************************************************
MD| Step number 25196
MD| Time [fs] 12598.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.344512 22.699175
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380009749328E+04 -0.380000040251E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00230017 -3795.1700002045 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00133393 -3797.9935977473 -2.82E+00
3 OT DIIS 0.15E+00 1.4 0.00052429 -3799.5471467061 -1.55E+00
4 OT DIIS 0.15E+00 1.4 0.00029612 -3799.8635389291 -3.16E-01
5 OT DIIS 0.15E+00 1.4 0.00017025 -3799.9994615029 -1.36E-01
6 OT DIIS 0.15E+00 1.4 0.00008837 -3800.0539866777 -5.45E-02
7 OT DIIS 0.15E+00 1.4 0.00004906 -3800.0677972403 -1.38E-02
8 OT DIIS 0.15E+00 1.4 0.00002601 -3800.0721892428 -4.39E-03
9 OT DIIS 0.15E+00 1.4 0.00001352 -3800.0734612216 -1.27E-03
10 OT DIIS 0.15E+00 1.4 0.00000854 -3800.0737535445 -2.92E-04
11 OT DIIS 0.15E+00 1.4 0.00000456 -3800.0738935337 -1.40E-04
12 OT DIIS 0.15E+00 1.4 0.00000299 -3800.0739267262 -3.32E-05
13 OT DIIS 0.15E+00 1.4 0.00000174 -3800.0739427959 -1.61E-05
14 OT DIIS 0.15E+00 1.4 0.00000118 -3800.0739472775 -4.48E-06
15 OT DIIS 0.15E+00 1.4 0.00000087 -3800.0739491370 -1.86E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999602 0.0000000398
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000392
Total charge density g-space grids: 0.0000000392
Overlap energy of the core charge distribution: 0.00001154469240
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.07241494605114
Hartree energy: 4107.52999559460113
Exchange-correlation energy: -928.20228684039739
Total energy: -3800.07394913703047
outer SCF iter = 1 RMS gradient = 0.87E-06 energy = -3800.0739491370
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.073949137030468
MD| ***************************************************************************
MD| Step number 25204
MD| Time [fs] 12602.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.918419 22.699453
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380007394914E+04 -0.380000041931E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00233667 -3795.0154786749 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00135360 -3797.9283827854 -2.91E+00
3 OT DIIS 0.15E+00 1.4 0.00053185 -3799.5250978449 -1.60E+00
4 OT DIIS 0.15E+00 1.4 0.00029962 -3799.8498537613 -3.25E-01
5 OT DIIS 0.15E+00 1.4 0.00017439 -3799.9863497198 -1.36E-01
6 OT DIIS 0.15E+00 1.4 0.00009055 -3800.0431153074 -5.68E-02
7 OT DIIS 0.15E+00 1.4 0.00004977 -3800.0576573180 -1.45E-02
8 OT DIIS 0.15E+00 1.4 0.00002601 -3800.0621831315 -4.53E-03
9 OT DIIS 0.15E+00 1.4 0.00001344 -3800.0634494496 -1.27E-03
10 OT DIIS 0.15E+00 1.4 0.00000852 -3800.0637335514 -2.84E-04
11 OT DIIS 0.15E+00 1.4 0.00000455 -3800.0638707185 -1.37E-04
12 OT DIIS 0.15E+00 1.4 0.00000280 -3800.0639060027 -3.53E-05
13 OT DIIS 0.15E+00 1.4 0.00000167 -3800.0639191921 -1.32E-05
14 OT DIIS 0.15E+00 1.4 0.00000112 -3800.0639231117 -3.92E-06
15 OT DIIS 0.15E+00 1.4 0.00000082 -3800.0639246699 -1.56E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000539 -0.0000000539
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000545
Total charge density g-space grids: -0.0000000545
Overlap energy of the core charge distribution: 0.00001256842871
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.72070943472227
Hartree energy: 4107.06903547238562
Exchange-correlation energy: -928.37959776342655
Total energy: -3800.06392466986745
outer SCF iter = 1 RMS gradient = 0.82E-06 energy = -3800.0639246699
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.063924669867447
MD| ***************************************************************************
MD| Step number 25212
MD| Time [fs] 12606.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.305272 22.699591
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380006392467E+04 -0.380000043380E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00239737 -3794.7691056715 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138483 -3797.8323710709 -3.06E+00
3 OT DIIS 0.15E+00 1.4 0.00054492 -3799.4976833686 -1.67E+00
4 OT DIIS 0.15E+00 1.4 0.00030583 -3799.8385506695 -3.41E-01
5 OT DIIS 0.15E+00 1.4 0.00018080 -3799.9778616281 -1.39E-01
6 OT DIIS 0.15E+00 1.4 0.00009379 -3800.0386982381 -6.08E-02
7 OT DIIS 0.15E+00 1.4 0.00005112 -3800.0543397363 -1.56E-02
8 OT DIIS 0.15E+00 1.4 0.00002668 -3800.0591125445 -4.77E-03
9 OT DIIS 0.15E+00 1.4 0.00001378 -3800.0604399236 -1.33E-03
10 OT DIIS 0.15E+00 1.4 0.00000873 -3800.0607379819 -2.98E-04
11 OT DIIS 0.15E+00 1.4 0.00000477 -3800.0608805150 -1.43E-04
12 OT DIIS 0.15E+00 1.4 0.00000273 -3800.0609228175 -4.23E-05
13 OT DIIS 0.15E+00 1.4 0.00000170 -3800.0609352329 -1.24E-05
14 OT DIIS 0.15E+00 1.4 0.00000116 -3800.0609392922 -4.06E-06
15 OT DIIS 0.15E+00 1.4 0.00000083 -3800.0609411116 -1.82E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001200 -0.0000001200
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001206
Total charge density g-space grids: -0.0000001206
Overlap energy of the core charge distribution: 0.00001378797488
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.97369934713333
Hartree energy: 4106.88380925864112
Exchange-correlation energy: -928.44437912332410
Total energy: -3800.06094111155380
outer SCF iter = 1 RMS gradient = 0.83E-06 energy = -3800.0609411116
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.060941111553802
MD| ***************************************************************************
MD| Step number 25220
MD| Time [fs] 12610.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.488980 22.699771
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380006094111E+04 -0.380000044757E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00239946 -3794.7468147503 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138720 -3797.8154296138 -3.07E+00
3 OT DIIS 0.15E+00 1.4 0.00054802 -3799.4886119473 -1.67E+00
4 OT DIIS 0.15E+00 1.4 0.00030580 -3799.8338812130 -3.45E-01
5 OT DIIS 0.15E+00 1.4 0.00018003 -3799.9733977494 -1.40E-01
6 OT DIIS 0.15E+00 1.4 0.00009466 -3800.0333251121 -5.99E-02
7 OT DIIS 0.15E+00 1.4 0.00005172 -3800.0494229697 -1.61E-02
8 OT DIIS 0.15E+00 1.4 0.00002676 -3800.0543678367 -4.94E-03
9 OT DIIS 0.15E+00 1.4 0.00001388 -3800.0557029470 -1.34E-03
10 OT DIIS 0.15E+00 1.4 0.00000879 -3800.0560054882 -3.03E-04
11 OT DIIS 0.15E+00 1.4 0.00000467 -3800.0561519419 -1.46E-04
12 OT DIIS 0.15E+00 1.4 0.00000294 -3800.0561883280 -3.64E-05
13 OT DIIS 0.15E+00 1.4 0.00000171 -3800.0562033430 -1.50E-05
14 OT DIIS 0.15E+00 1.4 0.00000114 -3800.0562074850 -4.14E-06
15 OT DIIS 0.15E+00 1.4 0.00000083 -3800.0562091116 -1.63E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001018 -0.0000001018
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001024
Total charge density g-space grids: -0.0000001024
Overlap energy of the core charge distribution: 0.00001100611630
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.01541173319765
Hartree energy: 4107.57377685472420
Exchange-correlation energy: -928.17132432364565
Total energy: -3800.05620911158621
outer SCF iter = 1 RMS gradient = 0.83E-06 energy = -3800.0562091116
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.056209111586213
MD| ***************************************************************************
MD| Step number 25228
MD| Time [fs] 12614.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.381632 22.700153
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005620911E+04 -0.380000046024E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00234329 -3794.9868025449 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00135507 -3797.9138218682 -2.93E+00
3 OT DIIS 0.15E+00 1.4 0.00053850 -3799.5113919641 -1.60E+00
4 OT DIIS 0.15E+00 1.4 0.00030056 -3799.8458898521 -3.34E-01
5 OT DIIS 0.15E+00 1.4 0.00017828 -3799.9793057762 -1.33E-01
6 OT DIIS 0.15E+00 1.4 0.00009326 -3800.0380079268 -5.87E-02
7 OT DIIS 0.15E+00 1.4 0.00005069 -3800.0535316001 -1.55E-02
8 OT DIIS 0.15E+00 1.4 0.00002624 -3800.0582597599 -4.73E-03
9 OT DIIS 0.15E+00 1.4 0.00001352 -3800.0595434198 -1.28E-03
10 OT DIIS 0.15E+00 1.4 0.00000865 -3800.0598271321 -2.84E-04
11 OT DIIS 0.15E+00 1.4 0.00000470 -3800.0599675546 -1.40E-04
12 OT DIIS 0.15E+00 1.4 0.00000266 -3800.0600090181 -4.15E-05
13 OT DIIS 0.15E+00 1.4 0.00000162 -3800.0600210720 -1.21E-05
14 OT DIIS 0.15E+00 1.4 0.00000112 -3800.0600247920 -3.72E-06
15 OT DIIS 0.15E+00 1.4 0.00000080 -3800.0600265569 -1.76E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001582 -0.0000001582
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001588
Total charge density g-space grids: -0.0000001588
Overlap energy of the core charge distribution: 0.00001134459728
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.80624591071683
Hartree energy: 4106.28257497646518
Exchange-correlation energy: -928.67477440672485
Total energy: -3800.06002655692419
outer SCF iter = 1 RMS gradient = 0.80E-06 energy = -3800.0600265569
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.060026556924186
MD| ***************************************************************************
MD| Step number 25236
MD| Time [fs] 12618.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.585415 22.700354
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380006002656E+04 -0.380000047375E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00228782 -3795.2171414148 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00132599 -3798.0102070334 -2.79E+00
3 OT DIIS 0.15E+00 1.4 0.00052036 -3799.5437993064 -1.53E+00
4 OT DIIS 0.15E+00 1.4 0.00029161 -3799.8556836435 -3.12E-01
5 OT DIIS 0.15E+00 1.4 0.00016727 -3799.9868410376 -1.31E-01
6 OT DIIS 0.15E+00 1.4 0.00008751 -3800.0387731057 -5.19E-02
7 OT DIIS 0.15E+00 1.4 0.00004855 -3800.0522716434 -1.35E-02
8 OT DIIS 0.15E+00 1.4 0.00002580 -3800.0565511408 -4.28E-03
9 OT DIIS 0.15E+00 1.4 0.00001350 -3800.0577974952 -1.25E-03
10 OT DIIS 0.15E+00 1.4 0.00000853 -3800.0580892275 -2.92E-04
11 OT DIIS 0.15E+00 1.4 0.00000460 -3800.0582276458 -1.38E-04
12 OT DIIS 0.15E+00 1.4 0.00000273 -3800.0582659348 -3.83E-05
13 OT DIIS 0.15E+00 1.4 0.00000181 -3800.0582775655 -1.16E-05
14 OT DIIS 0.15E+00 1.4 0.00000118 -3800.0582826457 -5.08E-06
15 OT DIIS 0.15E+00 1.4 0.00000086 -3800.0582846030 -1.96E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001281 -0.0000001281
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001288
Total charge density g-space grids: -0.0000001288
Overlap energy of the core charge distribution: 0.00001383746775
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.18324727518575
Hartree energy: 4107.45015527752366
Exchange-correlation energy: -928.21761661115033
Total energy: -3800.05828460295197
outer SCF iter = 1 RMS gradient = 0.86E-06 energy = -3800.0582846030
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.058284602951971
MD| ***************************************************************************
MD| Step number 25244
MD| Time [fs] 12622.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.760957 22.700594
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005828460E+04 -0.380000048684E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00231634 -3795.0786647779 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00134367 -3797.9422689755 -2.86E+00
3 OT DIIS 0.15E+00 1.4 0.00052659 -3799.5185828982 -1.58E+00
4 OT DIIS 0.15E+00 1.4 0.00029614 -3799.8362204656 -3.18E-01
5 OT DIIS 0.15E+00 1.4 0.00017138 -3799.9699212710 -1.34E-01
6 OT DIIS 0.15E+00 1.4 0.00008868 -3800.0248637286 -5.49E-02
7 OT DIIS 0.15E+00 1.4 0.00004892 -3800.0387984863 -1.39E-02
8 OT DIIS 0.15E+00 1.4 0.00002591 -3800.0431644310 -4.37E-03
9 OT DIIS 0.15E+00 1.4 0.00001349 -3800.0444302970 -1.27E-03
10 OT DIIS 0.15E+00 1.4 0.00000842 -3800.0447263281 -2.96E-04
11 OT DIIS 0.15E+00 1.4 0.00000448 -3800.0448610772 -1.35E-04
12 OT DIIS 0.15E+00 1.4 0.00000297 -3800.0448923446 -3.13E-05
13 OT DIIS 0.15E+00 1.4 0.00000154 -3800.0449092640 -1.69E-05
14 OT DIIS 0.15E+00 1.4 0.00000103 -3800.0449127123 -3.45E-06
15 OT DIIS 0.15E+00 1.4 0.00000075 -3800.0449141279 -1.42E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000809 -0.0000000809
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000815
Total charge density g-space grids: -0.0000000815
Overlap energy of the core charge distribution: 0.00001323034060
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.03071341959230
Hartree energy: 4106.84268570611221
Exchange-correlation energy: -928.44424210195484
Total energy: -3800.04491412788775
outer SCF iter = 1 RMS gradient = 0.75E-06 energy = -3800.0449141279
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.044914127887751
MD| ***************************************************************************
MD| Step number 25252
MD| Time [fs] 12626.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.254418 22.700719
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004491413E+04 -0.380000049688E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00238058 -3794.8072420670 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137873 -3797.8313047133 -3.02E+00
3 OT DIIS 0.15E+00 1.4 0.00054244 -3799.4868169841 -1.66E+00
4 OT DIIS 0.15E+00 1.4 0.00030340 -3799.8257416330 -3.39E-01
5 OT DIIS 0.15E+00 1.4 0.00017864 -3799.9631674175 -1.37E-01
6 OT DIIS 0.15E+00 1.4 0.00009334 -3800.0220570426 -5.89E-02
7 OT DIIS 0.15E+00 1.4 0.00005135 -3800.0374545125 -1.54E-02
8 OT DIIS 0.15E+00 1.4 0.00002692 -3800.0422666699 -4.81E-03
9 OT DIIS 0.15E+00 1.4 0.00001394 -3800.0436153094 -1.35E-03
10 OT DIIS 0.15E+00 1.4 0.00000873 -3800.0439240453 -3.09E-04
11 OT DIIS 0.15E+00 1.4 0.00000478 -3800.0440648272 -1.41E-04
12 OT DIIS 0.15E+00 1.4 0.00000252 -3800.0441092283 -4.44E-05
13 OT DIIS 0.15E+00 1.4 0.00000157 -3800.0441194663 -1.02E-05
14 OT DIIS 0.15E+00 1.4 0.00000105 -3800.0441229286 -3.46E-06
15 OT DIIS 0.15E+00 1.4 0.00000071 -3800.0441244911 -1.56E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999644 0.0000000356
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000350
Total charge density g-space grids: 0.0000000350
Overlap energy of the core charge distribution: 0.00001087495337
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.30595239739887
Hartree energy: 4106.65414292548303
Exchange-correlation energy: -928.53014630699454
Total energy: -3800.04412449113715
outer SCF iter = 1 RMS gradient = 0.71E-06 energy = -3800.0441244911
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.044124491137154
MD| ***************************************************************************
MD| Step number 25260
MD| Time [fs] 12630.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.606703 22.700924
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004412449E+04 -0.380000050672E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00239430 -3794.7770952909 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138409 -3797.8312034510 -3.05E+00
3 OT DIIS 0.15E+00 1.4 0.00055075 -3799.4976647880 -1.67E+00
4 OT DIIS 0.15E+00 1.4 0.00030841 -3799.8465405813 -3.49E-01
5 OT DIIS 0.15E+00 1.4 0.00018124 -3799.9892579492 -1.43E-01
6 OT DIIS 0.15E+00 1.4 0.00009410 -3800.0506824867 -6.14E-02
7 OT DIIS 0.15E+00 1.4 0.00005120 -3800.0665943729 -1.59E-02
8 OT DIIS 0.15E+00 1.4 0.00002655 -3800.0714163902 -4.82E-03
9 OT DIIS 0.15E+00 1.4 0.00001380 -3800.0727269166 -1.31E-03
10 OT DIIS 0.15E+00 1.4 0.00000846 -3800.0730392664 -3.12E-04
11 OT DIIS 0.15E+00 1.4 0.00000468 -3800.0731702058 -1.31E-04
12 OT DIIS 0.15E+00 1.4 0.00000299 -3800.0732065423 -3.63E-05
13 OT DIIS 0.15E+00 1.4 0.00000154 -3800.0732241371 -1.76E-05
14 OT DIIS 0.15E+00 1.4 0.00000105 -3800.0732276293 -3.49E-06
15 OT DIIS 0.15E+00 1.5 0.00000076 -3800.0732291803 -1.55E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999441 0.0000000559
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000553
Total charge density g-space grids: 0.0000000553
Overlap energy of the core charge distribution: 0.00001147897474
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.02257698176118
Hartree energy: 4107.55368131892283
Exchange-correlation energy: -928.17541457800189
Total energy: -3800.07322918032196
outer SCF iter = 1 RMS gradient = 0.76E-06 energy = -3800.0732291803
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.073229180321960
MD| ***************************************************************************
MD| Step number 25268
MD| Time [fs] 12634.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.470898 22.701097
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380007322918E+04 -0.380000052309E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00234499 -3795.0260391416 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00135098 -3797.9529962442 -2.93E+00
3 OT DIIS 0.15E+00 1.4 0.00053764 -3799.5328339700 -1.58E+00
4 OT DIIS 0.15E+00 1.4 0.00029789 -3799.8646957475 -3.32E-01
5 OT DIIS 0.15E+00 1.4 0.00018029 -3799.9917547603 -1.27E-01
6 OT DIIS 0.15E+00 1.4 0.00009444 -3800.0513072935 -5.96E-02
7 OT DIIS 0.15E+00 1.4 0.00005114 -3800.0672664048 -1.60E-02
8 OT DIIS 0.15E+00 1.4 0.00002642 -3800.0720644869 -4.80E-03
9 OT DIIS 0.15E+00 1.4 0.00001368 -3800.0733541307 -1.29E-03
10 OT DIIS 0.15E+00 1.4 0.00000864 -3800.0736471539 -2.93E-04
11 OT DIIS 0.15E+00 1.4 0.00000474 -3800.0737853215 -1.38E-04
12 OT DIIS 0.15E+00 1.4 0.00000256 -3800.0738288924 -4.36E-05
13 OT DIIS 0.15E+00 1.4 0.00000158 -3800.0738399239 -1.10E-05
14 OT DIIS 0.15E+00 1.4 0.00000108 -3800.0738435099 -3.59E-06
15 OT DIIS 0.15E+00 1.4 0.00000077 -3800.0738451026 -1.59E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000160 -0.0000000160
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000166
Total charge density g-space grids: -0.0000000166
Overlap energy of the core charge distribution: 0.00001347061897
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.36705543475455
Hartree energy: 4106.57933359151048
Exchange-correlation energy: -928.54616321747540
Total energy: -3800.07384510256998
outer SCF iter = 1 RMS gradient = 0.77E-06 energy = -3800.0738451026
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.073845102569976
MD| ***************************************************************************
MD| Step number 25276
MD| Time [fs] 12638.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.695706 22.701321
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380007384510E+04 -0.380000053957E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00229158 -3795.2337290090 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00132507 -3798.0332641719 -2.80E+00
3 OT DIIS 0.15E+00 1.4 0.00052120 -3799.5603307863 -1.53E+00
4 OT DIIS 0.15E+00 1.4 0.00029212 -3799.8725183914 -3.12E-01
5 OT DIIS 0.15E+00 1.4 0.00017009 -3800.0019893001 -1.29E-01
6 OT DIIS 0.15E+00 1.4 0.00008884 -3800.0557277960 -5.37E-02
7 OT DIIS 0.15E+00 1.4 0.00004877 -3800.0697485235 -1.40E-02
8 OT DIIS 0.15E+00 1.4 0.00002550 -3800.0740862636 -4.34E-03
9 OT DIIS 0.15E+00 1.4 0.00001318 -3800.0752969957 -1.21E-03
10 OT DIIS 0.15E+00 1.4 0.00000834 -3800.0755688724 -2.72E-04
11 OT DIIS 0.15E+00 1.4 0.00000443 -3800.0756998395 -1.31E-04
12 OT DIIS 0.15E+00 1.4 0.00000266 -3800.0757337669 -3.39E-05
13 OT DIIS 0.15E+00 1.4 0.00000162 -3800.0757452602 -1.15E-05
14 OT DIIS 0.15E+00 1.4 0.00000106 -3800.0757489197 -3.66E-06
15 OT DIIS 0.15E+00 1.4 0.00000076 -3800.0757502946 -1.37E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001225 -0.0000001225
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001231
Total charge density g-space grids: -0.0000001231
Overlap energy of the core charge distribution: 0.00001376657554
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.71619310398546
Hartree energy: 4107.05209746908531
Exchange-correlation energy: -928.36997025223491
Total energy: -3800.07575029456666
outer SCF iter = 1 RMS gradient = 0.76E-06 energy = -3800.0757502946
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.075750294566660
MD| ***************************************************************************
MD| Step number 25284
MD| Time [fs] 12642.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.395431 22.701476
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380007575029E+04 -0.380000055645E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00232809 -3795.0480898055 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00135338 -3797.9439950434 -2.90E+00
3 OT DIIS 0.15E+00 1.4 0.00052865 -3799.5472402384 -1.60E+00
4 OT DIIS 0.15E+00 1.4 0.00029832 -3799.8681198325 -3.21E-01
5 OT DIIS 0.15E+00 1.4 0.00017211 -3800.0050521376 -1.37E-01
6 OT DIIS 0.15E+00 1.4 0.00008925 -3800.0606072580 -5.56E-02
7 OT DIIS 0.15E+00 1.4 0.00004938 -3800.0746496365 -1.40E-02
8 OT DIIS 0.15E+00 1.4 0.00002617 -3800.0790656428 -4.42E-03
9 OT DIIS 0.15E+00 1.4 0.00001357 -3800.0803437357 -1.28E-03
10 OT DIIS 0.15E+00 1.4 0.00000854 -3800.0806362164 -2.92E-04
11 OT DIIS 0.15E+00 1.4 0.00000453 -3800.0807748519 -1.39E-04
12 OT DIIS 0.15E+00 1.4 0.00000289 -3800.0808081986 -3.33E-05
13 OT DIIS 0.15E+00 1.4 0.00000173 -3800.0808223455 -1.41E-05
14 OT DIIS 0.15E+00 1.4 0.00000113 -3800.0808266460 -4.30E-06
15 OT DIIS 0.15E+00 1.4 0.00000082 -3800.0808282967 -1.65E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999631 0.0000000369
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000363
Total charge density g-space grids: 0.0000000363
Overlap energy of the core charge distribution: 0.00001199393939
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.09157714821004
Hartree energy: 4106.76657624708969
Exchange-correlation energy: -928.46490930399079
Total energy: -3800.08082829672912
outer SCF iter = 1 RMS gradient = 0.82E-06 energy = -3800.0808282967
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.080828296729123
MD| ***************************************************************************
MD| Step number 25292
MD| Time [fs] 12646.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.414643 22.701636
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380008082830E+04 -0.380000057443E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00237760 -3794.8087511578 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138541 -3797.8321389815 -3.02E+00
3 OT DIIS 0.15E+00 1.4 0.00054351 -3799.5160408319 -1.68E+00
4 OT DIIS 0.15E+00 1.4 0.00030643 -3799.8565588240 -3.41E-01
5 OT DIIS 0.15E+00 1.4 0.00017798 -3799.9999849388 -1.43E-01
6 OT DIIS 0.15E+00 1.4 0.00009319 -3800.0588372801 -5.89E-02
7 OT DIIS 0.15E+00 1.4 0.00005112 -3800.0743023542 -1.55E-02
8 OT DIIS 0.15E+00 1.4 0.00002666 -3800.0790735662 -4.77E-03
9 OT DIIS 0.15E+00 1.4 0.00001374 -3800.0803990265 -1.33E-03
10 OT DIIS 0.15E+00 1.4 0.00000871 -3800.0806936551 -2.95E-04
11 OT DIIS 0.15E+00 1.4 0.00000465 -3800.0808362163 -1.43E-04
12 OT DIIS 0.15E+00 1.4 0.00000276 -3800.0808743785 -3.82E-05
13 OT DIIS 0.15E+00 1.4 0.00000175 -3800.0808864291 -1.21E-05
14 OT DIIS 0.15E+00 1.4 0.00000114 -3800.0808909914 -4.56E-06
15 OT DIIS 0.15E+00 1.4 0.00000084 -3800.0808926107 -1.62E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000014 -0.0000000014
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00001237411504
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.92224368772258
Hartree energy: 4106.88830924791910
Exchange-correlation energy: -928.41737353850954
Total energy: -3800.08089261073019
outer SCF iter = 1 RMS gradient = 0.84E-06 energy = -3800.0808926107
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.080892610730189
MD| ***************************************************************************
MD| Step number 25300
MD| Time [fs] 12650.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.917626 22.701908
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380008089261E+04 -0.380000059238E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00238664 -3794.8498059627 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137524 -3797.8812293766 -3.03E+00
3 OT DIIS 0.15E+00 1.4 0.00054487 -3799.5199173441 -1.64E+00
4 OT DIIS 0.15E+00 1.4 0.00030605 -3799.8604483824 -3.41E-01
5 OT DIIS 0.15E+00 1.4 0.00017844 -3800.0023043444 -1.42E-01
6 OT DIIS 0.15E+00 1.4 0.00009345 -3800.0614164485 -5.91E-02
7 OT DIIS 0.15E+00 1.4 0.00005163 -3800.0769097787 -1.55E-02
8 OT DIIS 0.15E+00 1.4 0.00002689 -3800.0817972096 -4.89E-03
9 OT DIIS 0.15E+00 1.4 0.00001384 -3800.0831444825 -1.35E-03
10 OT DIIS 0.15E+00 1.4 0.00000871 -3800.0834453946 -3.01E-04
11 OT DIIS 0.15E+00 1.4 0.00000465 -3800.0835881277 -1.43E-04
12 OT DIIS 0.15E+00 1.4 0.00000296 -3800.0836232623 -3.51E-05
13 OT DIIS 0.15E+00 1.4 0.00000169 -3800.0836385979 -1.53E-05
14 OT DIIS 0.15E+00 1.4 0.00000111 -3800.0836426389 -4.04E-06
15 OT DIIS 0.15E+00 1.4 0.00000080 -3800.0836441757 -1.54E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001162 -0.0000001162
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001168
Total charge density g-space grids: -0.0000001168
Overlap energy of the core charge distribution: 0.00001602647607
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.61643335656845
Hartree energy: 4106.39128371549305
Exchange-correlation energy: -928.61729289230243
Total energy: -3800.08364417574376
outer SCF iter = 1 RMS gradient = 0.80E-06 energy = -3800.0836441757
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.083644175743757
MD| ***************************************************************************
MD| Step number 25308
MD| Time [fs] 12654.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.630920 22.702115
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380008364418E+04 -0.380000061092E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00238780 -3794.8480705661 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137526 -3797.8831958111 -3.04E+00
3 OT DIIS 0.15E+00 1.4 0.00054314 -3799.5192905071 -1.64E+00
4 OT DIIS 0.15E+00 1.4 0.00030129 -3799.8578908740 -3.39E-01
5 OT DIIS 0.15E+00 1.4 0.00018031 -3799.9904140488 -1.33E-01
6 OT DIIS 0.15E+00 1.4 0.00009493 -3800.0501131428 -5.97E-02
7 OT DIIS 0.15E+00 1.4 0.00005157 -3800.0662649130 -1.62E-02
8 OT DIIS 0.15E+00 1.4 0.00002671 -3800.0711437675 -4.88E-03
9 OT DIIS 0.15E+00 1.4 0.00001377 -3800.0724662258 -1.32E-03
10 OT DIIS 0.15E+00 1.4 0.00000871 -3800.0727628540 -2.97E-04
11 OT DIIS 0.15E+00 1.4 0.00000481 -3800.0729030301 -1.40E-04
12 OT DIIS 0.15E+00 1.4 0.00000256 -3800.0729484376 -4.54E-05
13 OT DIIS 0.15E+00 1.4 0.00000161 -3800.0729594291 -1.10E-05
14 OT DIIS 0.15E+00 1.4 0.00000111 -3800.0729631546 -3.73E-06
15 OT DIIS 0.15E+00 1.4 0.00000079 -3800.0729648829 -1.73E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000870 -0.0000000870
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000876
Total charge density g-space grids: -0.0000000876
Overlap energy of the core charge distribution: 0.00001213484326
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.68792599583503
Hartree energy: 4107.07309919691397
Exchange-correlation energy: -928.35991782852579
Total energy: -3800.07296488291104
outer SCF iter = 1 RMS gradient = 0.79E-06 energy = -3800.0729648829
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.072964882911037
MD| ***************************************************************************
MD| Step number 25316
MD| Time [fs] 12658.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.248234 22.702237
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380007296488E+04 -0.380000062704E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00237723 -3794.8773801819 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137530 -3797.8892489583 -3.01E+00
3 OT DIIS 0.15E+00 1.4 0.00054594 -3799.5371101246 -1.65E+00
4 OT DIIS 0.15E+00 1.4 0.00030421 -3799.8818799193 -3.45E-01
5 OT DIIS 0.15E+00 1.4 0.00017523 -3800.0238456399 -1.42E-01
6 OT DIIS 0.15E+00 1.4 0.00009230 -3800.0807468974 -5.69E-02
7 OT DIIS 0.15E+00 1.4 0.00005086 -3800.0959153731 -1.52E-02
8 OT DIIS 0.15E+00 1.4 0.00002642 -3800.1006633829 -4.75E-03
9 OT DIIS 0.15E+00 1.4 0.00001364 -3800.1019608211 -1.30E-03
10 OT DIIS 0.15E+00 1.4 0.00000845 -3800.1022604068 -3.00E-04
11 OT DIIS 0.15E+00 1.4 0.00000453 -3800.1023941376 -1.34E-04
12 OT DIIS 0.15E+00 1.4 0.00000306 -3800.1024255070 -3.14E-05
13 OT DIIS 0.15E+00 1.4 0.00000158 -3800.1024441408 -1.86E-05
14 OT DIIS 0.15E+00 1.4 0.00000106 -3800.1024480391 -3.90E-06
15 OT DIIS 0.15E+00 1.4 0.00000079 -3800.1024496598 -1.62E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000376 -0.0000000376
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000382
Total charge density g-space grids: -0.0000000382
Overlap energy of the core charge distribution: 0.00001187871561
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.34103704318068
Hartree energy: 4106.58597883096081
Exchange-correlation energy: -928.55539303069327
Total energy: -3800.10244965981383
outer SCF iter = 1 RMS gradient = 0.79E-06 energy = -3800.1024496598
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.102449659813828
MD| ***************************************************************************
MD| Step number 25324
MD| Time [fs] 12662.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.842946 22.702491
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380010244966E+04 -0.380000064968E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00231601 -3795.1512937231 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00134063 -3798.0135384385 -2.86E+00
3 OT DIIS 0.15E+00 1.4 0.00052511 -3799.5771933918 -1.56E+00
4 OT DIIS 0.15E+00 1.4 0.00029346 -3799.8938316001 -3.17E-01
5 OT DIIS 0.15E+00 1.4 0.00017681 -3800.0196842618 -1.26E-01
6 OT DIIS 0.15E+00 1.4 0.00009231 -3800.0780069941 -5.83E-02
7 OT DIIS 0.15E+00 1.4 0.00004987 -3800.0933383146 -1.53E-02
8 OT DIIS 0.15E+00 1.4 0.00002610 -3800.0978889430 -4.55E-03
9 OT DIIS 0.15E+00 1.4 0.00001346 -3800.0991545341 -1.27E-03
10 OT DIIS 0.15E+00 1.4 0.00000852 -3800.0994392223 -2.85E-04
11 OT DIIS 0.15E+00 1.4 0.00000471 -3800.0995723030 -1.33E-04
12 OT DIIS 0.15E+00 1.4 0.00000237 -3800.0996167691 -4.45E-05
13 OT DIIS 0.15E+00 1.4 0.00000131 -3800.0996271489 -1.04E-05
14 OT DIIS 0.15E+00 1.4 0.00000088 -3800.0996296308 -2.48E-06
*** SCF run converged in 14 steps ***
Electronic density on regular grids: -1780.0000000890 -0.0000000890
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000896
Total charge density g-space grids: -0.0000000896
Overlap energy of the core charge distribution: 0.00001380635194
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.77934964180122
Hartree energy: 4106.98177818022123
Exchange-correlation energy: -928.38668687722134
Total energy: -3800.09962963082489
outer SCF iter = 1 RMS gradient = 0.88E-06 energy = -3800.0996296308
outer SCF loop converged in 1 iterations or 14 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.099629630824893
MD| ***************************************************************************
MD| Step number 25332
MD| Time [fs] 12666.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 21.870216 22.702306
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380009962963E+04 -0.380000067165E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00226419 -3795.2921193287 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00131887 -3798.0328825262 -2.74E+00
3 OT DIIS 0.15E+00 1.4 0.00051663 -3799.5595721058 -1.53E+00
4 OT DIIS 0.15E+00 1.4 0.00029035 -3799.8675884026 -3.08E-01
5 OT DIIS 0.15E+00 1.4 0.00016578 -3799.9988544174 -1.31E-01
6 OT DIIS 0.15E+00 1.4 0.00008670 -3800.0501737660 -5.13E-02
7 OT DIIS 0.15E+00 1.4 0.00004821 -3800.0635113416 -1.33E-02
8 OT DIIS 0.15E+00 1.4 0.00002541 -3800.0677600392 -4.25E-03
9 OT DIIS 0.15E+00 1.4 0.00001322 -3800.0689668370 -1.21E-03
10 OT DIIS 0.15E+00 1.4 0.00000801 -3800.0692578362 -2.91E-04
11 OT DIIS 0.15E+00 1.4 0.00000431 -3800.0693774615 -1.20E-04
12 OT DIIS 0.15E+00 1.4 0.00000291 -3800.0694057781 -2.83E-05
13 OT DIIS 0.15E+00 1.4 0.00000151 -3800.0694222890 -1.65E-05
14 OT DIIS 0.15E+00 1.4 0.00000098 -3800.0694259004 -3.61E-06
*** SCF run converged in 14 steps ***
Electronic density on regular grids: -1780.0000000419 -0.0000000419
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000425
Total charge density g-space grids: -0.0000000425
Overlap energy of the core charge distribution: 0.00001360684628
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.77317092374869
Hartree energy: 4107.00700015023540
Exchange-correlation energy: -928.37552619921257
Total energy: -3800.06942590036033
outer SCF iter = 1 RMS gradient = 0.98E-06 energy = -3800.0694259004
outer SCF loop converged in 1 iterations or 14 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.069425900360329
MD| ***************************************************************************
MD| Step number 25340
MD| Time [fs] 12670.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 21.898486 22.702128
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380006942590E+04 -0.380000068688E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00235969 -3794.9460538472 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00135853 -3797.9084664740 -2.96E+00
3 OT DIIS 0.15E+00 1.4 0.00053693 -3799.5055954726 -1.60E+00
4 OT DIIS 0.15E+00 1.4 0.00030115 -3799.8351642988 -3.30E-01
5 OT DIIS 0.15E+00 1.4 0.00017600 -3799.9716032777 -1.36E-01
6 OT DIIS 0.15E+00 1.4 0.00009106 -3800.0293354427 -5.77E-02
7 OT DIIS 0.15E+00 1.4 0.00005009 -3800.0440140645 -1.47E-02
8 OT DIIS 0.15E+00 1.4 0.00002616 -3800.0485972885 -4.58E-03
9 OT DIIS 0.15E+00 1.4 0.00001343 -3800.0498713050 -1.27E-03
10 OT DIIS 0.15E+00 1.4 0.00000845 -3800.0501552389 -2.84E-04
11 OT DIIS 0.15E+00 1.4 0.00000454 -3800.0502889849 -1.34E-04
12 OT DIIS 0.15E+00 1.4 0.00000295 -3800.0503224335 -3.34E-05
13 OT DIIS 0.15E+00 1.4 0.00000170 -3800.0503383009 -1.59E-05
14 OT DIIS 0.15E+00 1.4 0.00000118 -3800.0503424408 -4.14E-06
15 OT DIIS 0.15E+00 1.4 0.00000088 -3800.0503444173 -1.98E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999554 0.0000000446
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000440
Total charge density g-space grids: 0.0000000440
Overlap energy of the core charge distribution: 0.00001231002829
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.76924244321708
Hartree energy: 4106.31631838464637
Exchange-correlation energy: -928.66183317317473
Total energy: -3800.05034441726048
outer SCF iter = 1 RMS gradient = 0.88E-06 energy = -3800.0503444173
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.050344417260476
MD| ***************************************************************************
MD| Step number 25348
MD| Time [fs] 12674.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.466568 22.702297
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005034442E+04 -0.380000069787E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00246738 -3794.4539518329 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142158 -3797.6945395811 -3.24E+00
3 OT DIIS 0.15E+00 1.4 0.00056270 -3799.4442813082 -1.75E+00
4 OT DIIS 0.15E+00 1.4 0.00031242 -3799.8078746855 -3.64E-01
5 OT DIIS 0.15E+00 1.4 0.00018567 -3799.9514085314 -1.44E-01
6 OT DIIS 0.15E+00 1.4 0.00009863 -3800.0143969785 -6.30E-02
7 OT DIIS 0.15E+00 1.4 0.00005429 -3800.0317958221 -1.74E-02
8 OT DIIS 0.15E+00 1.4 0.00002819 -3800.0372336494 -5.44E-03
9 OT DIIS 0.15E+00 1.4 0.00001457 -3800.0387114240 -1.48E-03
10 OT DIIS 0.15E+00 1.4 0.00000909 -3800.0390477887 -3.36E-04
11 OT DIIS 0.15E+00 1.4 0.00000495 -3800.0392006895 -1.53E-04
12 OT DIIS 0.15E+00 1.4 0.00000280 -3800.0392458253 -4.51E-05
13 OT DIIS 0.15E+00 1.4 0.00000178 -3800.0392582430 -1.24E-05
14 OT DIIS 0.15E+00 1.4 0.00000113 -3800.0392629207 -4.68E-06
15 OT DIIS 0.15E+00 1.4 0.00000081 -3800.0392645162 -1.60E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998578 0.0000001422
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001416
Total charge density g-space grids: 0.0000001416
Overlap energy of the core charge distribution: 0.00001028848666
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.75275621451692
Hartree energy: 4107.78355915289285
Exchange-correlation energy: -928.10150579012031
Total energy: -3800.03926451620282
outer SCF iter = 1 RMS gradient = 0.81E-06 energy = -3800.0392645162
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.039264516202820
MD| ***************************************************************************
MD| Step number 25356
MD| Time [fs] 12678.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.488270 22.702470
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003926452E+04 -0.380000070638E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00244260 -3794.5716219526 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140811 -3797.7461936202 -3.17E+00
3 OT DIIS 0.15E+00 1.4 0.00056232 -3799.4667219860 -1.72E+00
4 OT DIIS 0.15E+00 1.4 0.00031360 -3799.8313730815 -3.65E-01
5 OT DIIS 0.15E+00 1.4 0.00018160 -3799.9806171606 -1.49E-01
6 OT DIIS 0.15E+00 1.4 0.00009491 -3800.0417385518 -6.11E-02
7 OT DIIS 0.15E+00 1.4 0.00005230 -3800.0577133568 -1.60E-02
8 OT DIIS 0.15E+00 1.4 0.00002715 -3800.0627305714 -5.02E-03
9 OT DIIS 0.15E+00 1.4 0.00001390 -3800.0641024201 -1.37E-03
10 OT DIIS 0.15E+00 1.4 0.00000853 -3800.0644145836 -3.12E-04
11 OT DIIS 0.15E+00 1.4 0.00000462 -3800.0645487140 -1.34E-04
12 OT DIIS 0.15E+00 1.4 0.00000308 -3800.0645817787 -3.31E-05
13 OT DIIS 0.15E+00 1.4 0.00000152 -3800.0646006623 -1.89E-05
14 OT DIIS 0.15E+00 1.4 0.00000101 -3800.0646041624 -3.50E-06
15 OT DIIS 0.15E+00 1.4 0.00000073 -3800.0646055922 -1.43E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000324 -0.0000000324
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000330
Total charge density g-space grids: -0.0000000330
Overlap energy of the core charge distribution: 0.00001345168727
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.38476574006791
Hartree energy: 4105.85963218161305
Exchange-correlation energy: -928.83493258354565
Total energy: -3800.06460559215657
outer SCF iter = 1 RMS gradient = 0.73E-06 energy = -3800.0646055922
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.064605592156568
MD| ***************************************************************************
MD| Step number 25364
MD| Time [fs] 12682.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.580312 22.702884
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380006460559E+04 -0.380000072047E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00233356 -3795.0491536946 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00134779 -3797.9516734775 -2.90E+00
3 OT DIIS 0.15E+00 1.4 0.00053244 -3799.5282256806 -1.58E+00
4 OT DIIS 0.15E+00 1.4 0.00029600 -3799.8550286611 -3.27E-01
5 OT DIIS 0.15E+00 1.4 0.00017629 -3799.9840693034 -1.29E-01
6 OT DIIS 0.15E+00 1.4 0.00009222 -3800.0414273118 -5.74E-02
7 OT DIIS 0.15E+00 1.4 0.00005002 -3800.0565755683 -1.51E-02
8 OT DIIS 0.15E+00 1.4 0.00002632 -3800.0610996778 -4.52E-03
9 OT DIIS 0.15E+00 1.4 0.00001374 -3800.0623730032 -1.27E-03
10 OT DIIS 0.15E+00 1.4 0.00000854 -3800.0626758374 -3.03E-04
11 OT DIIS 0.15E+00 1.4 0.00000479 -3800.0628088993 -1.33E-04
12 OT DIIS 0.15E+00 1.4 0.00000244 -3800.0628551318 -4.62E-05
13 OT DIIS 0.15E+00 1.4 0.00000140 -3800.0628659736 -1.08E-05
14 OT DIIS 0.15E+00 1.4 0.00000098 -3800.0628687676 -2.79E-06
*** SCF run converged in 14 steps ***
Electronic density on regular grids: -1780.0000001270 -0.0000001270
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001276
Total charge density g-space grids: -0.0000001276
Overlap energy of the core charge distribution: 0.00001400565523
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.25478043244175
Hartree energy: 4107.37574235913416
Exchange-correlation energy: -928.21932118288930
Total energy: -3800.06286876763670
outer SCF iter = 1 RMS gradient = 0.98E-06 energy = -3800.0628687676
outer SCF loop converged in 1 iterations or 14 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.062868767636701
MD| ***************************************************************************
MD| Step number 25372
MD| Time [fs] 12686.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 22.171367 22.702767
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380006286877E+04 -0.380000073414E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00230129 -3795.1582382221 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00133321 -3797.9813821002 -2.82E+00
3 OT DIIS 0.15E+00 1.4 0.00053011 -3799.5332380551 -1.55E+00
4 OT DIIS 0.15E+00 1.4 0.00029633 -3799.8577723939 -3.25E-01
5 OT DIIS 0.15E+00 1.4 0.00016937 -3799.9933283881 -1.36E-01
6 OT DIIS 0.15E+00 1.4 0.00008803 -3800.0468308196 -5.35E-02
7 OT DIIS 0.15E+00 1.4 0.00004884 -3800.0605358560 -1.37E-02
8 OT DIIS 0.15E+00 1.4 0.00002560 -3800.0649081898 -4.37E-03
9 OT DIIS 0.15E+00 1.4 0.00001331 -3800.0661310348 -1.22E-03
10 OT DIIS 0.15E+00 1.4 0.00000713 -3800.0664608345 -3.30E-04
11 OT DIIS 0.15E+00 1.4 0.00000456 -3800.0665409018 -8.01E-05
12 OT DIIS 0.15E+00 1.4 0.00000242 -3800.0665808523 -4.00E-05
13 OT DIIS 0.15E+00 1.4 0.00000132 -3800.0665917011 -1.08E-05
14 OT DIIS 0.15E+00 1.4 0.00000079 -3800.0665947662 -3.07E-06
*** SCF run converged in 14 steps ***
Electronic density on regular grids: -1780.0000001317 -0.0000001317
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001323
Total charge density g-space grids: -0.0000001323
Overlap energy of the core charge distribution: 0.00001140291647
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.78813574686319
Hartree energy: 4106.25807625232301
Exchange-correlation energy: -928.63873378633184
Total energy: -3800.06659476620644
outer SCF iter = 1 RMS gradient = 0.79E-06 energy = -3800.0665947662
outer SCF loop converged in 1 iterations or 14 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.066594766206435
MD| ***************************************************************************
MD| Step number 25380
MD| Time [fs] 12690.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 21.966505 22.702606
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380006659477E+04 -0.380000074861E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00236012 -3794.9383629532 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00136201 -3797.9060431755 -2.97E+00
3 OT DIIS 0.15E+00 1.4 0.00053871 -3799.5146762040 -1.61E+00
4 OT DIIS 0.15E+00 1.4 0.00029919 -3799.8486678440 -3.34E-01
5 OT DIIS 0.15E+00 1.4 0.00017739 -3799.9808271145 -1.32E-01
6 OT DIIS 0.15E+00 1.4 0.00009305 -3800.0386154802 -5.78E-02
7 OT DIIS 0.15E+00 1.4 0.00005114 -3800.0539699137 -1.54E-02
8 OT DIIS 0.15E+00 1.4 0.00002665 -3800.0587707667 -4.80E-03
9 OT DIIS 0.15E+00 1.4 0.00001375 -3800.0600894124 -1.32E-03
10 OT DIIS 0.15E+00 1.4 0.00000866 -3800.0603876459 -2.98E-04
11 OT DIIS 0.15E+00 1.4 0.00000478 -3800.0605254392 -1.38E-04
12 OT DIIS 0.15E+00 1.4 0.00000244 -3800.0605710630 -4.56E-05
13 OT DIIS 0.15E+00 1.4 0.00000144 -3800.0605815433 -1.05E-05
14 OT DIIS 0.15E+00 1.4 0.00000099 -3800.0605845152 -2.97E-06
*** SCF run converged in 14 steps ***
Electronic density on regular grids: -1780.0000000401 -0.0000000401
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000407
Total charge density g-space grids: -0.0000000407
Overlap energy of the core charge distribution: 0.00001171576423
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.76065322903833
Hartree energy: 4106.28766796745367
Exchange-correlation energy: -928.63483304544206
Total energy: -3800.06058451516492
outer SCF iter = 1 RMS gradient = 0.99E-06 energy = -3800.0605845152
outer SCF loop converged in 1 iterations or 14 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.060584515164919
MD| ***************************************************************************
MD| Step number 25388
MD| Time [fs] 12694.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 22.021679 22.702456
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380006058452E+04 -0.380000076173E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00237980 -3794.7853994424 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138116 -3797.8084337182 -3.02E+00
3 OT DIIS 0.15E+00 1.4 0.00054702 -3799.4761807952 -1.67E+00
4 OT DIIS 0.15E+00 1.4 0.00030419 -3799.8229725910 -3.47E-01
5 OT DIIS 0.15E+00 1.4 0.00017765 -3799.9625295872 -1.40E-01
6 OT DIIS 0.15E+00 1.4 0.00009338 -3800.0209801928 -5.85E-02
7 OT DIIS 0.15E+00 1.4 0.00005114 -3800.0365812817 -1.56E-02
8 OT DIIS 0.15E+00 1.4 0.00002648 -3800.0414069071 -4.83E-03
9 OT DIIS 0.15E+00 1.4 0.00001362 -3800.0427199773 -1.31E-03
10 OT DIIS 0.15E+00 1.4 0.00000869 -3800.0430083780 -2.88E-04
11 OT DIIS 0.15E+00 1.4 0.00000462 -3800.0431518534 -1.43E-04
12 OT DIIS 0.15E+00 1.4 0.00000300 -3800.0431864225 -3.46E-05
13 OT DIIS 0.15E+00 1.4 0.00000168 -3800.0432028283 -1.64E-05
14 OT DIIS 0.15E+00 1.4 0.00000113 -3800.0432068819 -4.05E-06
15 OT DIIS 0.15E+00 1.4 0.00000084 -3800.0432085228 -1.64E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999740 0.0000000260
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000254
Total charge density g-space grids: 0.0000000254
Overlap energy of the core charge distribution: 0.00001321783885
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.45818972553843
Hartree energy: 4107.24941383769328
Exchange-correlation energy: -928.27674092189443
Total energy: -3800.04320852280171
outer SCF iter = 1 RMS gradient = 0.84E-06 energy = -3800.0432085228
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.043208522801706
MD| ***************************************************************************
MD| Step number 25396
MD| Time [fs] 12698.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.380256 22.702605
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004320852E+04 -0.380000077102E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00237986 -3794.8467047336 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137296 -3797.8622627095 -3.02E+00
3 OT DIIS 0.15E+00 1.4 0.00054342 -3799.4985501824 -1.64E+00
4 OT DIIS 0.15E+00 1.4 0.00030321 -3799.8384430156 -3.40E-01
5 OT DIIS 0.15E+00 1.4 0.00017539 -3799.9782578465 -1.40E-01
6 OT DIIS 0.15E+00 1.4 0.00009123 -3800.0354350373 -5.72E-02
7 OT DIIS 0.15E+00 1.4 0.00005017 -3800.0501451275 -1.47E-02
8 OT DIIS 0.15E+00 1.4 0.00002622 -3800.0547318509 -4.59E-03
9 OT DIIS 0.15E+00 1.4 0.00001343 -3800.0560122973 -1.28E-03
10 OT DIIS 0.15E+00 1.4 0.00000843 -3800.0562962457 -2.84E-04
11 OT DIIS 0.15E+00 1.4 0.00000448 -3800.0564299129 -1.34E-04
12 OT DIIS 0.15E+00 1.4 0.00000296 -3800.0564609677 -3.11E-05
13 OT DIIS 0.15E+00 1.4 0.00000160 -3800.0564773329 -1.64E-05
14 OT DIIS 0.15E+00 1.4 0.00000107 -3800.0564810139 -3.68E-06
15 OT DIIS 0.15E+00 1.4 0.00000078 -3800.0564825151 -1.50E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000415 -0.0000000415
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000421
Total charge density g-space grids: -0.0000000421
Overlap energy of the core charge distribution: 0.00001283455770
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2856.06394241703674
Hartree energy: 4105.36169640559274
Exchange-correlation energy: -929.00804979026464
Total energy: -3800.05648251505500
outer SCF iter = 1 RMS gradient = 0.78E-06 energy = -3800.0564825151
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.056482515054995
MD| ***************************************************************************
MD| Step number 25404
MD| Time [fs] 12702.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.505352 22.702780
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005648252E+04 -0.380000078319E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00237070 -3794.8531337793 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137270 -3797.8514151527 -3.00E+00
3 OT DIIS 0.15E+00 1.4 0.00054048 -3799.4924832540 -1.64E+00
4 OT DIIS 0.15E+00 1.4 0.00029961 -3799.8298436447 -3.37E-01
5 OT DIIS 0.15E+00 1.4 0.00017568 -3799.9642526082 -1.34E-01
6 OT DIIS 0.15E+00 1.4 0.00009316 -3800.0208074959 -5.66E-02
7 OT DIIS 0.15E+00 1.4 0.00005093 -3800.0363101326 -1.55E-02
8 OT DIIS 0.15E+00 1.4 0.00002654 -3800.0410682842 -4.76E-03
9 OT DIIS 0.15E+00 1.4 0.00001366 -3800.0423822597 -1.31E-03
10 OT DIIS 0.15E+00 1.4 0.00000865 -3800.0426730576 -2.91E-04
11 OT DIIS 0.15E+00 1.4 0.00000470 -3800.0428118331 -1.39E-04
12 OT DIIS 0.15E+00 1.4 0.00000248 -3800.0428544327 -4.26E-05
13 OT DIIS 0.15E+00 1.4 0.00000156 -3800.0428643240 -9.89E-06
14 OT DIIS 0.15E+00 1.4 0.00000103 -3800.0428677414 -3.42E-06
15 OT DIIS 0.15E+00 1.4 0.00000072 -3800.0428690891 -1.35E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001967 -0.0000001967
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001973
Total charge density g-space grids: -0.0000001973
Overlap energy of the core charge distribution: 0.00001040892006
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.59385074744660
Hartree energy: 4107.87553581144039
Exchange-correlation energy: -928.03818167492011
Total energy: -3800.04286908909171
outer SCF iter = 1 RMS gradient = 0.72E-06 energy = -3800.0428690891
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.042869089091710
MD| ***************************************************************************
MD| Step number 25412
MD| Time [fs] 12706.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.630402 22.702982
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004286909E+04 -0.380000079237E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00234019 -3794.9890489836 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00135248 -3797.9060425909 -2.92E+00
3 OT DIIS 0.15E+00 1.4 0.00053628 -3799.4982132231 -1.59E+00
4 OT DIIS 0.15E+00 1.4 0.00029907 -3799.8293466639 -3.31E-01
5 OT DIIS 0.15E+00 1.4 0.00017337 -3799.9652287761 -1.36E-01
6 OT DIIS 0.15E+00 1.4 0.00008980 -3800.0215120451 -5.63E-02
7 OT DIIS 0.15E+00 1.4 0.00004911 -3800.0359030124 -1.44E-02
8 OT DIIS 0.15E+00 1.4 0.00002568 -3800.0403187590 -4.42E-03
9 OT DIIS 0.15E+00 1.4 0.00001341 -3800.0415481653 -1.23E-03
10 OT DIIS 0.15E+00 1.4 0.00000719 -3800.0418856711 -3.38E-04
11 OT DIIS 0.15E+00 1.4 0.00000456 -3800.0419688638 -8.32E-05
12 OT DIIS 0.15E+00 1.4 0.00000253 -3800.0420081822 -3.93E-05
13 OT DIIS 0.15E+00 1.4 0.00000138 -3800.0420201880 -1.20E-05
14 OT DIIS 0.15E+00 1.4 0.00000086 -3800.0420234150 -3.23E-06
*** SCF run converged in 14 steps ***
Electronic density on regular grids: -1780.0000001709 -0.0000001709
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001716
Total charge density g-space grids: -0.0000001716
Overlap energy of the core charge distribution: 0.00001143469876
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.72596165463801
Hartree energy: 4105.61761160086462
Exchange-correlation energy: -928.91152372321869
Total energy: -3800.04202341499558
outer SCF iter = 1 RMS gradient = 0.86E-06 energy = -3800.0420234150
outer SCF loop converged in 1 iterations or 14 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.042023414995583
MD| ***************************************************************************
MD| Step number 25420
MD| Time [fs] 12710.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 22.104018 22.702852
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004202341E+04 -0.380000080134E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00233600 -3795.0572966194 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00134566 -3797.9633161684 -2.91E+00
3 OT DIIS 0.15E+00 1.4 0.00052878 -3799.5297914391 -1.57E+00
4 OT DIIS 0.15E+00 1.4 0.00029388 -3799.8510231673 -3.21E-01
5 OT DIIS 0.15E+00 1.4 0.00017374 -3799.9787399775 -1.28E-01
6 OT DIIS 0.15E+00 1.4 0.00009076 -3800.0341548083 -5.54E-02
7 OT DIIS 0.15E+00 1.4 0.00004957 -3800.0486968591 -1.45E-02
8 OT DIIS 0.15E+00 1.4 0.00002601 -3800.0531583267 -4.46E-03
9 OT DIIS 0.15E+00 1.4 0.00001340 -3800.0544134967 -1.26E-03
10 OT DIIS 0.15E+00 1.4 0.00000841 -3800.0546971108 -2.84E-04
11 OT DIIS 0.15E+00 1.4 0.00000466 -3800.0548258611 -1.29E-04
12 OT DIIS 0.15E+00 1.4 0.00000233 -3800.0548692959 -4.34E-05
13 OT DIIS 0.15E+00 1.4 0.00000128 -3800.0548792166 -9.92E-06
14 OT DIIS 0.15E+00 1.4 0.00000086 -3800.0548815434 -2.33E-06
*** SCF run converged in 14 steps ***
Electronic density on regular grids: -1780.0000000144 -0.0000000144
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000150
Total charge density g-space grids: -0.0000000150
Overlap energy of the core charge distribution: 0.00001282663291
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.52453653923521
Hartree energy: 4107.19539597144649
Exchange-correlation energy: -928.30074249875929
Total energy: -3800.05488154342311
outer SCF iter = 1 RMS gradient = 0.86E-06 energy = -3800.0548815434
outer SCF loop converged in 1 iterations or 14 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.054881543423107
MD| ***************************************************************************
MD| Step number 25428
MD| Time [fs] 12714.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 21.922469 22.702682
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005488154E+04 -0.380000081310E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00236942 -3794.8369124272 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137881 -3797.8367582128 -3.00E+00
3 OT DIIS 0.15E+00 1.4 0.00054403 -3799.5046833922 -1.67E+00
4 OT DIIS 0.15E+00 1.4 0.00030423 -3799.8481211959 -3.43E-01
5 OT DIIS 0.15E+00 1.4 0.00017387 -3799.9914998791 -1.43E-01
6 OT DIIS 0.15E+00 1.4 0.00009180 -3800.0474287568 -5.59E-02
7 OT DIIS 0.15E+00 1.4 0.00005113 -3800.0623654257 -1.49E-02
8 OT DIIS 0.15E+00 1.4 0.00002664 -3800.0671917562 -4.83E-03
9 OT DIIS 0.15E+00 1.4 0.00001376 -3800.0685244638 -1.33E-03
10 OT DIIS 0.15E+00 1.4 0.00000851 -3800.0688333965 -3.09E-04
11 OT DIIS 0.15E+00 1.4 0.00000455 -3800.0689698075 -1.36E-04
12 OT DIIS 0.15E+00 1.5 0.00000306 -3800.0690014127 -3.16E-05
13 OT DIIS 0.15E+00 1.4 0.00000152 -3800.0690198678 -1.85E-05
14 OT DIIS 0.15E+00 1.4 0.00000098 -3800.0690234554 -3.59E-06
*** SCF run converged in 14 steps ***
Electronic density on regular grids: -1779.9999999808 0.0000000192
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000186
Total charge density g-space grids: 0.0000000186
Overlap energy of the core charge distribution: 0.00001258335380
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.50554825250856
Hartree energy: 4107.20761369630782
Exchange-correlation energy: -928.30811360557016
Total energy: -3800.06902345537810
outer SCF iter = 1 RMS gradient = 0.98E-06 energy = -3800.0690234554
outer SCF loop converged in 1 iterations or 14 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.069023455378101
MD| ***************************************************************************
MD| Step number 25436
MD| Time [fs] 12718.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 22.133405 22.702559
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380006902346E+04 -0.380000082790E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00240026 -3794.7902858793 -3.79E+03
2 OT DIIS 0.15E+00 1.3 0.00138609 -3797.8596020836 -3.07E+00
3 OT DIIS 0.15E+00 1.4 0.00054698 -3799.5286537761 -1.67E+00
4 OT DIIS 0.15E+00 1.4 0.00030568 -3799.8730395277 -3.44E-01
5 OT DIIS 0.15E+00 1.4 0.00017682 -3800.0154381255 -1.42E-01
6 OT DIIS 0.15E+00 1.4 0.00009216 -3800.0734921727 -5.81E-02
7 OT DIIS 0.15E+00 1.4 0.00005075 -3800.0884760823 -1.50E-02
8 OT DIIS 0.15E+00 1.4 0.00002653 -3800.0931604265 -4.68E-03
9 OT DIIS 0.15E+00 1.4 0.00001366 -3800.0944643188 -1.30E-03
10 OT DIIS 0.15E+00 1.4 0.00000857 -3800.0947575987 -2.93E-04
11 OT DIIS 0.15E+00 1.4 0.00000457 -3800.0948949855 -1.37E-04
12 OT DIIS 0.15E+00 1.4 0.00000280 -3800.0949303336 -3.53E-05
13 OT DIIS 0.15E+00 1.4 0.00000171 -3800.0949430837 -1.28E-05
14 OT DIIS 0.15E+00 1.4 0.00000112 -3800.0949472249 -4.14E-06
15 OT DIIS 0.15E+00 1.4 0.00000080 -3800.0949488446 -1.62E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000986 -0.0000000986
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000992
Total charge density g-space grids: -0.0000000992
Overlap energy of the core charge distribution: 0.00001095678286
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.29224132857235
Hartree energy: 4105.90365536379340
Exchange-correlation energy: -928.81677211180067
Total energy: -3800.09494884463038
outer SCF iter = 1 RMS gradient = 0.80E-06 energy = -3800.0949488446
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.094948844630380
MD| ***************************************************************************
MD| Step number 25444
MD| Time [fs] 12722.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.170358 22.702660
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380009494884E+04 -0.380000084828E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00235999 -3794.9352940936 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00136739 -3797.9066961466 -2.97E+00
3 OT DIIS 0.15E+00 1.4 0.00053942 -3799.5371025099 -1.63E+00
4 OT DIIS 0.15E+00 1.4 0.00030044 -3799.8730734002 -3.36E-01
5 OT DIIS 0.15E+00 1.4 0.00017506 -3800.0096078793 -1.37E-01
6 OT DIIS 0.15E+00 1.4 0.00009213 -3800.0662205644 -5.66E-02
7 OT DIIS 0.15E+00 1.4 0.00005055 -3800.0813445320 -1.51E-02
8 OT DIIS 0.15E+00 1.4 0.00002630 -3800.0860232062 -4.68E-03
9 OT DIIS 0.15E+00 1.4 0.00001360 -3800.0873059597 -1.28E-03
10 OT DIIS 0.15E+00 1.4 0.00000857 -3800.0875956502 -2.90E-04
11 OT DIIS 0.15E+00 1.4 0.00000457 -3800.0877332181 -1.38E-04
12 OT DIIS 0.15E+00 1.4 0.00000271 -3800.0877698980 -3.67E-05
13 OT DIIS 0.15E+00 1.4 0.00000170 -3800.0877814725 -1.16E-05
14 OT DIIS 0.15E+00 1.4 0.00000110 -3800.0877856559 -4.18E-06
15 OT DIIS 0.15E+00 1.4 0.00000079 -3800.0877871658 -1.51E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001452 -0.0000001452
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001458
Total charge density g-space grids: -0.0000001458
Overlap energy of the core charge distribution: 0.00001183682522
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.17998016559613
Hartree energy: 4108.14469051320975
Exchange-correlation energy: -927.93838529946481
Total energy: -3800.08778716581264
outer SCF iter = 1 RMS gradient = 0.79E-06 energy = -3800.0877871658
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.087787165812642
MD| ***************************************************************************
MD| Step number 25452
MD| Time [fs] 12726.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.629536 22.703077
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380008778717E+04 -0.380000086708E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00229784 -3795.2075322179 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00132776 -3798.0199700149 -2.81E+00
3 OT DIIS 0.15E+00 1.4 0.00052589 -3799.5536876859 -1.53E+00
4 OT DIIS 0.15E+00 1.4 0.00029238 -3799.8723525619 -3.19E-01
5 OT DIIS 0.15E+00 1.4 0.00016924 -3800.0022680993 -1.30E-01
6 OT DIIS 0.15E+00 1.4 0.00008824 -3800.0556143633 -5.33E-02
7 OT DIIS 0.15E+00 1.4 0.00004824 -3800.0694901614 -1.39E-02
8 OT DIIS 0.15E+00 1.4 0.00002508 -3800.0737350245 -4.24E-03
9 OT DIIS 0.15E+00 1.4 0.00001295 -3800.0749005133 -1.17E-03
10 OT DIIS 0.15E+00 1.4 0.00000771 -3800.0751819140 -2.81E-04
11 OT DIIS 0.15E+00 1.4 0.00000428 -3800.0752889772 -1.07E-04
12 OT DIIS 0.15E+00 1.4 0.00000278 -3800.0753182180 -2.92E-05
13 OT DIIS 0.15E+00 1.4 0.00000136 -3800.0753334276 -1.52E-05
14 OT DIIS 0.15E+00 1.4 0.00000089 -3800.0753362422 -2.81E-06
*** SCF run converged in 14 steps ***
Electronic density on regular grids: -1780.0000001377 -0.0000001377
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001384
Total charge density g-space grids: -0.0000001384
Overlap energy of the core charge distribution: 0.00001652173980
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2856.13888456924815
Hartree energy: 4105.29586221413410
Exchange-correlation energy: -929.03601516534354
Total energy: -3800.07533624219877
outer SCF iter = 1 RMS gradient = 0.89E-06 energy = -3800.0753362422
outer SCF loop converged in 1 iterations or 14 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.075336242198773
MD| ***************************************************************************
MD| Step number 25460
MD| Time [fs] 12730.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 22.257701 22.702981
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380007533624E+04 -0.380000088315E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00229769 -3795.2184785275 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00132459 -3798.0309571536 -2.81E+00
3 OT DIIS 0.15E+00 1.4 0.00051996 -3799.5501210116 -1.52E+00
4 OT DIIS 0.15E+00 1.4 0.00029010 -3799.8608974165 -3.11E-01
5 OT DIIS 0.15E+00 1.4 0.00017204 -3799.9857797043 -1.25E-01
6 OT DIIS 0.15E+00 1.4 0.00008940 -3800.0407069543 -5.49E-02
7 OT DIIS 0.15E+00 1.4 0.00004880 -3800.0548628202 -1.42E-02
8 OT DIIS 0.15E+00 1.4 0.00002556 -3800.0591963182 -4.33E-03
9 OT DIIS 0.15E+00 1.4 0.00001311 -3800.0604099043 -1.21E-03
10 OT DIIS 0.15E+00 1.4 0.00000829 -3800.0606776061 -2.68E-04
11 OT DIIS 0.15E+00 1.4 0.00000458 -3800.0608032113 -1.26E-04
12 OT DIIS 0.15E+00 1.4 0.00000226 -3800.0608452451 -4.20E-05
13 OT DIIS 0.15E+00 1.4 0.00000120 -3800.0608546828 -9.44E-06
14 OT DIIS 0.15E+00 1.4 0.00000080 -3800.0608567845 -2.10E-06
*** SCF run converged in 14 steps ***
Electronic density on regular grids: -1779.9999999615 0.0000000385
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000379
Total charge density g-space grids: 0.0000000379
Overlap energy of the core charge distribution: 0.00001354633007
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.28970742186448
Hartree energy: 4107.36048940294768
Exchange-correlation energy: -928.23698277361541
Total energy: -3800.06085678445106
outer SCF iter = 1 RMS gradient = 0.80E-06 energy = -3800.0608567845
outer SCF loop converged in 1 iterations or 14 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.060856784451062
MD| ***************************************************************************
MD| Step number 25468
MD| Time [fs] 12734.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 22.661187 22.702972
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380006085678E+04 -0.380000089608E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00238203 -3794.7997728478 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138241 -3797.8280041246 -3.03E+00
3 OT DIIS 0.15E+00 1.4 0.00054619 -3799.4991598228 -1.67E+00
4 OT DIIS 0.15E+00 1.4 0.00030703 -3799.8438039748 -3.45E-01
5 OT DIIS 0.15E+00 1.4 0.00017578 -3799.9899422379 -1.46E-01
6 OT DIIS 0.15E+00 1.4 0.00009186 -3800.0476098029 -5.77E-02
7 OT DIIS 0.15E+00 1.4 0.00005096 -3800.0625746539 -1.50E-02
8 OT DIIS 0.15E+00 1.4 0.00002670 -3800.0673380525 -4.76E-03
9 OT DIIS 0.15E+00 1.4 0.00001390 -3800.0686669328 -1.33E-03
10 OT DIIS 0.15E+00 1.4 0.00000823 -3800.0689974453 -3.31E-04
11 OT DIIS 0.15E+00 1.4 0.00000456 -3800.0691202915 -1.23E-04
12 OT DIIS 0.15E+00 1.4 0.00000296 -3800.0691535473 -3.33E-05
13 OT DIIS 0.15E+00 1.4 0.00000147 -3800.0691706464 -1.71E-05
14 OT DIIS 0.15E+00 1.4 0.00000096 -3800.0691739101 -3.26E-06
*** SCF run converged in 14 steps ***
Electronic density on regular grids: -1780.0000000359 -0.0000000359
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000365
Total charge density g-space grids: -0.0000000365
Overlap energy of the core charge distribution: 0.00001343027606
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.12239720576963
Hartree energy: 4106.77009880308378
Exchange-correlation energy: -928.48759896722947
Total energy: -3800.06917391007892
outer SCF iter = 1 RMS gradient = 0.96E-06 energy = -3800.0691739101
outer SCF loop converged in 1 iterations or 14 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.069173910078916
MD| ***************************************************************************
MD| Step number 25476
MD| Time [fs] 12738.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 22.063222 22.702834
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380006917391E+04 -0.380000091076E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00242716 -3794.6463147994 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140147 -3797.7848203877 -3.14E+00
3 OT DIIS 0.15E+00 1.4 0.00055444 -3799.4903696846 -1.71E+00
4 OT DIIS 0.15E+00 1.4 0.00031009 -3799.8436090680 -3.53E-01
5 OT DIIS 0.15E+00 1.4 0.00018170 -3799.9877306060 -1.44E-01
6 OT DIIS 0.15E+00 1.4 0.00009511 -3800.0487615121 -6.10E-02
7 OT DIIS 0.15E+00 1.4 0.00005227 -3800.0648073923 -1.60E-02
8 OT DIIS 0.15E+00 1.4 0.00002726 -3800.0698144076 -5.01E-03
9 OT DIIS 0.15E+00 1.4 0.00001410 -3800.0711950368 -1.38E-03
10 OT DIIS 0.15E+00 1.4 0.00000889 -3800.0715079726 -3.13E-04
11 OT DIIS 0.15E+00 1.4 0.00000480 -3800.0716557494 -1.48E-04
12 OT DIIS 0.15E+00 1.4 0.00000278 -3800.0716976054 -4.19E-05
13 OT DIIS 0.15E+00 1.4 0.00000174 -3800.0717100767 -1.25E-05
14 OT DIIS 0.15E+00 1.4 0.00000117 -3800.0717143607 -4.28E-06
15 OT DIIS 0.15E+00 1.4 0.00000082 -3800.0717162681 -1.91E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001848 -0.0000001848
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001854
Total charge density g-space grids: -0.0000001854
Overlap energy of the core charge distribution: 0.00001425226517
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.76830887122560
Hartree energy: 4106.31199946740162
Exchange-correlation energy: -928.67795447704771
Total energy: -3800.07171626813306
outer SCF iter = 1 RMS gradient = 0.82E-06 energy = -3800.0717162681
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.071716268133059
MD| ***************************************************************************
MD| Step number 25484
MD| Time [fs] 12742.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.781720 22.703066
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380007171627E+04 -0.380000092597E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00233554 -3795.0236757481 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00134900 -3797.9295386868 -2.91E+00
3 OT DIIS 0.15E+00 1.4 0.00053412 -3799.5109491898 -1.58E+00
4 OT DIIS 0.15E+00 1.4 0.00029852 -3799.8395966698 -3.29E-01
5 OT DIIS 0.15E+00 1.4 0.00017257 -3799.9755406188 -1.36E-01
6 OT DIIS 0.15E+00 1.4 0.00009099 -3800.0304177633 -5.49E-02
7 OT DIIS 0.15E+00 1.4 0.00005030 -3800.0450820959 -1.47E-02
8 OT DIIS 0.15E+00 1.4 0.00002628 -3800.0497053724 -4.62E-03
9 OT DIIS 0.15E+00 1.4 0.00001354 -3800.0509928068 -1.29E-03
10 OT DIIS 0.15E+00 1.4 0.00000853 -3800.0512808676 -2.88E-04
11 OT DIIS 0.15E+00 1.4 0.00000456 -3800.0514179307 -1.37E-04
12 OT DIIS 0.15E+00 1.4 0.00000283 -3800.0514527687 -3.48E-05
13 OT DIIS 0.15E+00 1.4 0.00000174 -3800.0514659057 -1.31E-05
14 OT DIIS 0.15E+00 1.4 0.00000111 -3800.0514704131 -4.51E-06
15 OT DIIS 0.15E+00 1.4 0.00000081 -3800.0514719531 -1.54E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001419 -0.0000001419
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001425
Total charge density g-space grids: -0.0000001425
Overlap energy of the core charge distribution: 0.00001452287709
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.26051416624023
Hartree energy: 4107.40707578440106
Exchange-correlation energy: -928.24499204465928
Total energy: -3800.05147195311883
outer SCF iter = 1 RMS gradient = 0.81E-06 energy = -3800.0514719531
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.051471953118835
MD| ***************************************************************************
MD| Step number 25492
MD| Time [fs] 12746.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.941539 22.703331
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005147195E+04 -0.380000093680E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00228566 -3795.2444716815 -3.80E+03
2 OT DIIS 0.15E+00 1.3 0.00132165 -3798.0283692383 -2.78E+00
3 OT DIIS 0.15E+00 1.4 0.00052241 -3799.5487032223 -1.52E+00
4 OT DIIS 0.15E+00 1.4 0.00029188 -3799.8632265150 -3.15E-01
5 OT DIIS 0.15E+00 1.4 0.00016679 -3799.9947480216 -1.32E-01
6 OT DIIS 0.15E+00 1.4 0.00008728 -3800.0463805416 -5.16E-02
7 OT DIIS 0.15E+00 1.4 0.00004843 -3800.0598336352 -1.35E-02
8 OT DIIS 0.15E+00 1.4 0.00002541 -3800.0641114492 -4.28E-03
9 OT DIIS 0.15E+00 1.4 0.00001316 -3800.0653130300 -1.20E-03
10 OT DIIS 0.15E+00 1.4 0.00000807 -3800.0655952960 -2.82E-04
11 OT DIIS 0.15E+00 1.4 0.00000426 -3800.0657179324 -1.23E-04
12 OT DIIS 0.15E+00 1.4 0.00000287 -3800.0657449732 -2.70E-05
13 OT DIIS 0.15E+00 1.4 0.00000148 -3800.0657606247 -1.57E-05
14 OT DIIS 0.15E+00 1.4 0.00000094 -3800.0657638994 -3.27E-06
*** SCF run converged in 14 steps ***
Electronic density on regular grids: -1780.0000000556 -0.0000000556
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000562
Total charge density g-space grids: -0.0000000562
Overlap energy of the core charge distribution: 0.00001236629818
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.71733122391743
Hartree energy: 4106.33689891198810
Exchange-correlation energy: -928.64592201958374
Total energy: -3800.06576389935890
outer SCF iter = 1 RMS gradient = 0.94E-06 energy = -3800.0657638994
outer SCF loop converged in 1 iterations or 14 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.065763899358899
MD| ***************************************************************************
MD| Step number 25500
MD| Time [fs] 12750.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 22.711905 22.703333
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380006576390E+04 -0.380000095068E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00237527 -3794.8622253769 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137438 -3797.8713903137 -3.01E+00
3 OT DIIS 0.15E+00 1.4 0.00054136 -3799.5158221615 -1.64E+00
4 OT DIIS 0.15E+00 1.4 0.00030207 -3799.8548406770 -3.39E-01
5 OT DIIS 0.15E+00 1.4 0.00017632 -3799.9930762062 -1.38E-01
6 OT DIIS 0.15E+00 1.4 0.00009259 -3800.0507127818 -5.76E-02
7 OT DIIS 0.15E+00 1.4 0.00005087 -3800.0659354669 -1.52E-02
8 OT DIIS 0.15E+00 1.4 0.00002664 -3800.0706766656 -4.74E-03
9 OT DIIS 0.15E+00 1.4 0.00001373 -3800.0720058017 -1.33E-03
10 OT DIIS 0.15E+00 1.4 0.00000880 -3800.0722988443 -2.93E-04
11 OT DIIS 0.15E+00 1.4 0.00000487 -3800.0724437243 -1.45E-04
12 OT DIIS 0.15E+00 1.4 0.00000266 -3800.0724904710 -4.67E-05
13 OT DIIS 0.15E+00 1.4 0.00000172 -3800.0725023669 -1.19E-05
14 OT DIIS 0.15E+00 1.4 0.00000123 -3800.0725067808 -4.41E-06
15 OT DIIS 0.15E+00 1.4 0.00000089 -3800.0725091441 -2.36E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999073 0.0000000927
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000921
Total charge density g-space grids: 0.0000000921
Overlap energy of the core charge distribution: 0.00001001824346
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.81235589731023
Hartree energy: 4107.69903667983090
Exchange-correlation energy: -928.10982735754442
Total energy: -3800.07250914413726
outer SCF iter = 1 RMS gradient = 0.89E-06 energy = -3800.0725091441
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.072509144137257
MD| ***************************************************************************
MD| Step number 25508
MD| Time [fs] 12754.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.533379 22.703510
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380007250914E+04 -0.380000096596E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00238101 -3794.7928201067 -3.79E+03
2 OT DIIS 0.15E+00 1.3 0.00138445 -3797.8206917905 -3.03E+00
3 OT DIIS 0.15E+00 1.4 0.00054896 -3799.5007962607 -1.68E+00
4 OT DIIS 0.15E+00 1.4 0.00030800 -3799.8502001975 -3.49E-01
5 OT DIIS 0.15E+00 1.4 0.00017755 -3799.9966671826 -1.46E-01
6 OT DIIS 0.15E+00 1.4 0.00009262 -3800.0558081132 -5.91E-02
7 OT DIIS 0.15E+00 1.4 0.00005128 -3800.0710524422 -1.52E-02
8 OT DIIS 0.15E+00 1.4 0.00002693 -3800.0758837254 -4.83E-03
9 OT DIIS 0.15E+00 1.4 0.00001402 -3800.0772422349 -1.36E-03
10 OT DIIS 0.15E+00 1.4 0.00000873 -3800.0775631340 -3.21E-04
11 OT DIIS 0.15E+00 1.4 0.00000472 -3800.0777079855 -1.45E-04
12 OT DIIS 0.15E+00 1.4 0.00000320 -3800.0777425892 -3.46E-05
13 OT DIIS 0.15E+00 1.4 0.00000170 -3800.0777631538 -2.06E-05
14 OT DIIS 0.15E+00 1.4 0.00000118 -3800.0777677092 -4.56E-06
15 OT DIIS 0.15E+00 1.4 0.00000088 -3800.0777697861 -2.08E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999681 0.0000000319
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000313
Total charge density g-space grids: 0.0000000313
Overlap energy of the core charge distribution: 0.00001387566728
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.30257596645333
Hartree energy: 4106.63563724095911
Exchange-correlation energy: -928.54191248718394
Total energy: -3800.07776978608217
outer SCF iter = 1 RMS gradient = 0.88E-06 energy = -3800.0777697861
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.077769786082172
MD| ***************************************************************************
MD| Step number 25516
MD| Time [fs] 12758.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.540350 22.703689
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380007776979E+04 -0.380000098234E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.4 0.00226833 -3795.3034624143 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00130864 -3798.0436165569 -2.74E+00
3 OT DIIS 0.15E+00 1.4 0.00051810 -3799.5295242804 -1.49E+00
4 OT DIIS 0.15E+00 1.4 0.00028850 -3799.8385622418 -3.09E-01
5 OT DIIS 0.15E+00 1.4 0.00016853 -3799.9635188962 -1.25E-01
6 OT DIIS 0.15E+00 1.4 0.00008852 -3800.0158681427 -5.23E-02
7 OT DIIS 0.15E+00 1.4 0.00004898 -3800.0297172850 -1.38E-02
8 OT DIIS 0.15E+00 1.4 0.00002569 -3800.0341177471 -4.40E-03
9 OT DIIS 0.15E+00 1.4 0.00001320 -3800.0353543754 -1.24E-03
10 OT DIIS 0.15E+00 1.4 0.00000837 -3800.0356269664 -2.73E-04
11 OT DIIS 0.15E+00 1.4 0.00000455 -3800.0357574839 -1.31E-04
12 OT DIIS 0.15E+00 1.4 0.00000258 -3800.0357960180 -3.85E-05
13 OT DIIS 0.15E+00 1.4 0.00000164 -3800.0358067217 -1.07E-05
14 OT DIIS 0.15E+00 1.4 0.00000110 -3800.0358106145 -3.89E-06
15 OT DIIS 0.15E+00 1.4 0.00000077 -3800.0358122540 -1.64E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000003 -0.0000000003
Core density on regular grids: 1779.9999999993 -0.0000000007
Total charge density on r-space grids: -0.0000000009
Total charge density g-space grids: -0.0000000009
Overlap energy of the core charge distribution: 0.00001253076589
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.36572852130575
Hartree energy: 4107.35265855417674
Exchange-correlation energy: -928.28012747829132
Total energy: -3800.03581225402195
outer SCF iter = 1 RMS gradient = 0.77E-06 energy = -3800.0358122540
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.035812254021948
MD| ***************************************************************************
MD| Step number 25524
MD| Time [fs] 12762.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.558851 22.703871
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003581225E+04 -0.380000098976E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00224412 -3795.3735127752 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00129444 -3798.0548375403 -2.68E+00
3 OT DIIS 0.15E+00 1.4 0.00051095 -3799.5084917642 -1.45E+00
4 OT DIIS 0.15E+00 1.4 0.00028464 -3799.8083906587 -3.00E-01
5 OT DIIS 0.15E+00 1.4 0.00016510 -3799.9311948053 -1.23E-01
6 OT DIIS 0.15E+00 1.4 0.00008657 -3799.9815945860 -5.04E-02
7 OT DIIS 0.15E+00 1.4 0.00004781 -3799.9948733032 -1.33E-02
8 OT DIIS 0.15E+00 1.4 0.00002503 -3799.9990509201 -4.18E-03
9 OT DIIS 0.15E+00 1.4 0.00001294 -3800.0002216330 -1.17E-03
10 OT DIIS 0.15E+00 1.4 0.00000815 -3800.0004870179 -2.65E-04
11 OT DIIS 0.15E+00 1.4 0.00000434 -3800.0006132716 -1.26E-04
12 OT DIIS 0.15E+00 1.4 0.00000281 -3800.0006433794 -3.01E-05
13 OT DIIS 0.15E+00 1.4 0.00000159 -3800.0006574388 -1.41E-05
14 OT DIIS 0.15E+00 1.4 0.00000102 -3800.0006610743 -3.64E-06
15 OT DIIS 0.15E+00 1.4 0.00000074 -3800.0006623600 -1.29E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000596 -0.0000000596
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000602
Total charge density g-space grids: -0.0000000602
Overlap energy of the core charge distribution: 0.00001044648976
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.95118376047685
Hartree energy: 4106.95701554430343
Exchange-correlation energy: -928.43478772930507
Total energy: -3800.00066236001385
outer SCF iter = 1 RMS gradient = 0.74E-06 energy = -3800.0006623600
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.000662360013848
MD| ***************************************************************************
MD| Step number 25532
MD| Time [fs] 12766.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.406652 22.704020
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000066236E+04 -0.380000098969E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00238478 -3794.8163040381 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137700 -3797.8462102644 -3.03E+00
3 OT DIIS 0.15E+00 1.4 0.00054245 -3799.4929032887 -1.65E+00
4 OT DIIS 0.15E+00 1.4 0.00030287 -3799.8315058353 -3.39E-01
5 OT DIIS 0.15E+00 1.4 0.00017561 -3799.9712273195 -1.40E-01
6 OT DIIS 0.15E+00 1.4 0.00009170 -3800.0285636268 -5.73E-02
7 OT DIIS 0.15E+00 1.4 0.00005043 -3800.0434792648 -1.49E-02
8 OT DIIS 0.15E+00 1.4 0.00002634 -3800.0481130643 -4.63E-03
9 OT DIIS 0.15E+00 1.4 0.00001359 -3800.0494009652 -1.29E-03
10 OT DIIS 0.15E+00 1.4 0.00000859 -3800.0496896610 -2.89E-04
11 OT DIIS 0.15E+00 1.4 0.00000459 -3800.0498286095 -1.39E-04
12 OT DIIS 0.15E+00 1.4 0.00000280 -3800.0498645886 -3.60E-05
13 OT DIIS 0.15E+00 1.4 0.00000172 -3800.0498773356 -1.27E-05
14 OT DIIS 0.15E+00 1.4 0.00000113 -3800.0498816011 -4.27E-06
15 OT DIIS 0.15E+00 1.4 0.00000082 -3800.0498832108 -1.61E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000150 -0.0000000150
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000156
Total charge density g-space grids: -0.0000000156
Overlap energy of the core charge distribution: 0.00001244233134
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.67888411047124
Hartree energy: 4106.38178310359035
Exchange-correlation energy: -928.63647848521532
Total energy: -3800.04988321080009
outer SCF iter = 1 RMS gradient = 0.82E-06 energy = -3800.0498832108
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.049883210800090
MD| ***************************************************************************
MD| Step number 25540
MD| Time [fs] 12770.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.280667 22.704143
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004988321E+04 -0.380000100006E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243520 -3794.5678798943 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141228 -3797.7338001084 -3.17E+00
3 OT DIIS 0.15E+00 1.4 0.00055412 -3799.4745754475 -1.74E+00
4 OT DIIS 0.15E+00 1.4 0.00031059 -3799.8285537542 -3.54E-01
5 OT DIIS 0.15E+00 1.4 0.00018195 -3799.9742090246 -1.46E-01
6 OT DIIS 0.15E+00 1.4 0.00009550 -3800.0356901470 -6.15E-02
7 OT DIIS 0.15E+00 1.4 0.00005274 -3800.0519128115 -1.62E-02
8 OT DIIS 0.15E+00 1.4 0.00002770 -3800.0570259793 -5.11E-03
9 OT DIIS 0.15E+00 1.4 0.00001430 -3800.0584689958 -1.44E-03
10 OT DIIS 0.15E+00 1.4 0.00000910 -3800.0587899606 -3.21E-04
11 OT DIIS 0.15E+00 1.4 0.00000497 -3800.0589457817 -1.56E-04
12 OT DIIS 0.15E+00 1.4 0.00000289 -3800.0589915860 -4.58E-05
13 OT DIIS 0.15E+00 1.4 0.00000188 -3800.0590051228 -1.35E-05
14 OT DIIS 0.15E+00 1.4 0.00000128 -3800.0590104034 -5.28E-06
15 OT DIIS 0.15E+00 1.4 0.00000094 -3800.0590127231 -2.32E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000022 -0.0000000022
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000028
Total charge density g-space grids: -0.0000000028
Overlap energy of the core charge distribution: 0.00001384238409
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.93088904647220
Hartree energy: 4107.61044380732346
Exchange-correlation energy: -928.12627503732278
Total energy: -3800.05901272312076
outer SCF iter = 1 RMS gradient = 0.94E-06 energy = -3800.0590127231
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.059012723120759
MD| ***************************************************************************
MD| Step number 25548
MD| Time [fs] 12774.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.483506 22.704308
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005901272E+04 -0.380000101235E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00232648 -3795.0465565701 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00135062 -3797.9356962881 -2.89E+00
3 OT DIIS 0.15E+00 1.4 0.00053189 -3799.5305516877 -1.59E+00
4 OT DIIS 0.15E+00 1.4 0.00029894 -3799.8559389141 -3.25E-01
5 OT DIIS 0.15E+00 1.4 0.00017141 -3799.9937496274 -1.38E-01
6 OT DIIS 0.15E+00 1.4 0.00008901 -3800.0486634431 -5.49E-02
7 OT DIIS 0.15E+00 1.4 0.00004971 -3800.0626053766 -1.39E-02
8 OT DIIS 0.15E+00 1.4 0.00002660 -3800.0671056990 -4.50E-03
9 OT DIIS 0.15E+00 1.4 0.00001422 -3800.0684332679 -1.33E-03
10 OT DIIS 0.15E+00 1.4 0.00000884 -3800.0687760196 -3.43E-04
11 OT DIIS 0.15E+00 1.4 0.00000492 -3800.0689296066 -1.54E-04
12 OT DIIS 0.15E+00 1.4 0.00000349 -3800.0689673248 -3.77E-05
13 OT DIIS 0.15E+00 1.4 0.00000207 -3800.0689927696 -2.54E-05
14 OT DIIS 0.15E+00 1.4 0.00000149 -3800.0690004273 -7.66E-06
15 OT DIIS 0.15E+00 1.4 0.00000113 -3800.0690043266 -3.90E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000000668 -0.0000000668
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000674
Total charge density g-space grids: -0.0000000674
Overlap energy of the core charge distribution: 0.00001446151455
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.20839060929075
Hartree energy: 4105.97205372611279
Exchange-correlation energy: -928.77537874149186
Total energy: -3800.06900432655175
outer SCF iter = 1 RMS gradient = 0.11E-05 energy = -3800.0690043266
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.1 0.00000081 -3800.0690071809 -2.85E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000000668 -0.0000000668
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000674
Total charge density g-space grids: -0.0000000674
Overlap energy of the core charge distribution: 0.00001446151455
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.20871318778427
Hartree energy: 4105.97178937102490
Exchange-correlation energy: -928.77543981929171
Total energy: -3800.06900718094585
outer SCF iter = 2 RMS gradient = 0.81E-06 energy = -3800.0690071809
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.069007180945846
MD| ***************************************************************************
MD| Step number 25556
MD| Time [fs] 12778.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.879913 22.704979
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380006900718E+04 -0.380000102673E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00227887 -3795.2735573615 -3.80E+03
2 OT DIIS 0.15E+00 1.3 0.00131593 -3798.0406992495 -2.77E+00
3 OT DIIS 0.15E+00 1.4 0.00051826 -3799.5443580572 -1.50E+00
4 OT DIIS 0.15E+00 1.4 0.00028928 -3799.8532276848 -3.09E-01
5 OT DIIS 0.15E+00 1.4 0.00016734 -3799.9802238806 -1.27E-01
6 OT DIIS 0.15E+00 1.4 0.00008749 -3800.0318161318 -5.16E-02
7 OT DIIS 0.15E+00 1.4 0.00004854 -3800.0452106821 -1.34E-02
8 OT DIIS 0.15E+00 1.4 0.00002561 -3800.0494862109 -4.28E-03
9 OT DIIS 0.15E+00 1.4 0.00001321 -3800.0507120431 -1.23E-03
10 OT DIIS 0.15E+00 1.4 0.00000836 -3800.0509860861 -2.74E-04
11 OT DIIS 0.15E+00 1.4 0.00000460 -3800.0511160044 -1.30E-04
12 OT DIIS 0.15E+00 1.4 0.00000253 -3800.0511567648 -4.08E-05
13 OT DIIS 0.15E+00 1.4 0.00000166 -3800.0511669619 -1.02E-05
14 OT DIIS 0.15E+00 1.4 0.00000113 -3800.0511710709 -4.11E-06
15 OT DIIS 0.15E+00 1.4 0.00000080 -3800.0511729572 -1.89E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999774 0.0000000226
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000220
Total charge density g-space grids: 0.0000000220
Overlap energy of the core charge distribution: 0.00001140422605
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.67819348306375
Hartree energy: 4107.09955246645677
Exchange-correlation energy: -928.35484592900525
Total energy: -3800.05117295723630
outer SCF iter = 1 RMS gradient = 0.80E-06 energy = -3800.0511729572
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.051172957236304
MD| ***************************************************************************
MD| Step number 25564
MD| Time [fs] 12782.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.569410 22.705373
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005117296E+04 -0.380000103731E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00234834 -3794.9208888955 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00135884 -3797.8601656102 -2.94E+00
3 OT DIIS 0.15E+00 1.4 0.00053845 -3799.4688697032 -1.61E+00
4 OT DIIS 0.15E+00 1.4 0.00030117 -3799.8029195444 -3.34E-01
5 OT DIIS 0.15E+00 1.4 0.00017375 -3799.9418004877 -1.39E-01
6 OT DIIS 0.15E+00 1.4 0.00009053 -3799.9981266074 -5.63E-02
7 OT DIIS 0.15E+00 1.4 0.00005008 -3800.0126625604 -1.45E-02
8 OT DIIS 0.15E+00 1.4 0.00002619 -3800.0172602483 -4.60E-03
9 OT DIIS 0.15E+00 1.4 0.00001357 -3800.0185392751 -1.28E-03
10 OT DIIS 0.15E+00 1.4 0.00000830 -3800.0188429417 -3.04E-04
11 OT DIIS 0.15E+00 1.4 0.00000451 -3800.0189711385 -1.28E-04
12 OT DIIS 0.15E+00 1.4 0.00000302 -3800.0190027091 -3.16E-05
13 OT DIIS 0.15E+00 1.4 0.00000153 -3800.0190208988 -1.82E-05
14 OT DIIS 0.15E+00 1.4 0.00000103 -3800.0190245052 -3.61E-06
15 OT DIIS 0.15E+00 1.4 0.00000075 -3800.0190260090 -1.50E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000563 -0.0000000563
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000569
Total charge density g-space grids: -0.0000000569
Overlap energy of the core charge distribution: 0.00001142716089
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.00726882790013
Hartree energy: 4106.88607025730380
Exchange-correlation energy: -928.43829213940955
Total energy: -3800.01902600902349
outer SCF iter = 1 RMS gradient = 0.75E-06 energy = -3800.0190260090
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.019026009023491
MD| ***************************************************************************
MD| Step number 25572
MD| Time [fs] 12786.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.590762 22.705559
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001902601E+04 -0.380000104111E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00240782 -3794.7065990905 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138990 -3797.7949443669 -3.09E+00
3 OT DIIS 0.15E+00 1.4 0.00054890 -3799.4718806850 -1.68E+00
4 OT DIIS 0.15E+00 1.4 0.00030706 -3799.8185851364 -3.47E-01
5 OT DIIS 0.15E+00 1.4 0.00017872 -3799.9617415189 -1.43E-01
6 OT DIIS 0.15E+00 1.4 0.00009390 -3800.0208883873 -5.91E-02
7 OT DIIS 0.15E+00 1.4 0.00005192 -3800.0365039700 -1.56E-02
8 OT DIIS 0.15E+00 1.4 0.00002712 -3800.0414334795 -4.93E-03
9 OT DIIS 0.15E+00 1.4 0.00001405 -3800.0427998680 -1.37E-03
10 OT DIIS 0.15E+00 1.4 0.00000889 -3800.0431105678 -3.11E-04
11 OT DIIS 0.15E+00 1.4 0.00000487 -3800.0432590088 -1.48E-04
12 OT DIIS 0.15E+00 1.4 0.00000292 -3800.0433020460 -4.30E-05
13 OT DIIS 0.15E+00 1.4 0.00000192 -3800.0433159276 -1.39E-05
14 OT DIIS 0.15E+00 1.4 0.00000129 -3800.0433218248 -5.90E-06
15 OT DIIS 0.15E+00 1.4 0.00000096 -3800.0433242250 -2.40E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001898 -0.0000001898
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001905
Total charge density g-space grids: -0.0000001905
Overlap energy of the core charge distribution: 0.00001489403169
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.80785653453495
Hartree energy: 4106.29303901362891
Exchange-correlation energy: -928.67015028522871
Total energy: -3800.04332422501056
outer SCF iter = 1 RMS gradient = 0.96E-06 energy = -3800.0433242250
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.043324225010565
MD| ***************************************************************************
MD| Step number 25580
MD| Time [fs] 12790.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.821542 22.705794
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004332423E+04 -0.380000105000E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00237020 -3794.8346177539 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137402 -3797.8330607836 -3.00E+00
3 OT DIIS 0.15E+00 1.4 0.00053923 -3799.4799375661 -1.65E+00
4 OT DIIS 0.15E+00 1.4 0.00030252 -3799.8148810356 -3.35E-01
5 OT DIIS 0.15E+00 1.4 0.00017689 -3799.9533182509 -1.38E-01
6 OT DIIS 0.15E+00 1.4 0.00009297 -3800.0114095467 -5.81E-02
7 OT DIIS 0.15E+00 1.4 0.00005144 -3800.0267876602 -1.54E-02
8 OT DIIS 0.15E+00 1.4 0.00002700 -3800.0316617300 -4.87E-03
9 OT DIIS 0.15E+00 1.4 0.00001401 -3800.0330346339 -1.37E-03
10 OT DIIS 0.15E+00 1.4 0.00000892 -3800.0333447308 -3.10E-04
11 OT DIIS 0.15E+00 1.4 0.00000489 -3800.0334957993 -1.51E-04
12 OT DIIS 0.15E+00 1.4 0.00000298 -3800.0335386782 -4.29E-05
13 OT DIIS 0.15E+00 1.4 0.00000192 -3800.0335536168 -1.49E-05
14 OT DIIS 0.15E+00 1.4 0.00000130 -3800.0335593190 -5.70E-06
15 OT DIIS 0.15E+00 1.4 0.00000097 -3800.0335616719 -2.35E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000814 -0.0000000814
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000820
Total charge density g-space grids: -0.0000000820
Overlap energy of the core charge distribution: 0.00001100004390
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.85255683912919
Hartree energy: 4107.69465695787585
Exchange-correlation energy: -928.10670208697343
Total energy: -3800.03356167190304
outer SCF iter = 1 RMS gradient = 0.97E-06 energy = -3800.0335616719
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.033561671903044
MD| ***************************************************************************
MD| Step number 25588
MD| Time [fs] 12794.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.556806 22.705973
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003356167E+04 -0.380000105683E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00229362 -3795.1712984056 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00132985 -3797.9779439162 -2.81E+00
3 OT DIIS 0.15E+00 1.4 0.00052293 -3799.5214776239 -1.54E+00
4 OT DIIS 0.15E+00 1.4 0.00029444 -3799.8349519053 -3.13E-01
5 OT DIIS 0.15E+00 1.4 0.00016937 -3799.9680957345 -1.33E-01
6 OT DIIS 0.15E+00 1.4 0.00008805 -3800.0217194236 -5.36E-02
7 OT DIIS 0.15E+00 1.4 0.00004874 -3800.0354790337 -1.38E-02
8 OT DIIS 0.15E+00 1.4 0.00002576 -3800.0398332557 -4.35E-03
9 OT DIIS 0.15E+00 1.4 0.00001347 -3800.0410812968 -1.25E-03
10 OT DIIS 0.15E+00 1.4 0.00000818 -3800.0413873042 -3.06E-04
11 OT DIIS 0.15E+00 1.4 0.00000447 -3800.0415118449 -1.25E-04
12 OT DIIS 0.15E+00 1.4 0.00000295 -3800.0415435757 -3.17E-05
13 OT DIIS 0.15E+00 1.4 0.00000150 -3800.0415607458 -1.72E-05
14 OT DIIS 0.15E+00 1.4 0.00000100 -3800.0415641648 -3.42E-06
*** SCF run converged in 14 steps ***
Electronic density on regular grids: -1779.9999999916 0.0000000084
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000078
Total charge density g-space grids: 0.0000000078
Overlap energy of the core charge distribution: 0.00001034488037
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.57286155002475
Hartree energy: 4106.45630193118996
Exchange-correlation energy: -928.59665360892416
Total energy: -3800.04156416480737
outer SCF iter = 1 RMS gradient = 0.10E-05 energy = -3800.0415641648
outer SCF loop converged in 1 iterations or 14 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.041564164807369
MD| ***************************************************************************
MD| Step number 25596
MD| Time [fs] 12798.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.586092 22.706157
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004156416E+04 -0.380000106532E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00229234 -3795.2111905772 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00132414 -3798.0118460808 -2.80E+00
3 OT DIIS 0.15E+00 1.4 0.00052120 -3799.5341829861 -1.52E+00
4 OT DIIS 0.15E+00 1.4 0.00029205 -3799.8459283180 -3.12E-01
5 OT DIIS 0.15E+00 1.4 0.00017078 -3799.9743602438 -1.28E-01
6 OT DIIS 0.15E+00 1.4 0.00009010 -3800.0279741574 -5.36E-02
7 OT DIIS 0.15E+00 1.4 0.00004997 -3800.0422930705 -1.43E-02
8 OT DIIS 0.15E+00 1.4 0.00002638 -3800.0468534638 -4.56E-03
9 OT DIIS 0.15E+00 1.4 0.00001363 -3800.0481578711 -1.30E-03
10 OT DIIS 0.15E+00 1.4 0.00000855 -3800.0484529351 -2.95E-04
11 OT DIIS 0.15E+00 1.4 0.00000468 -3800.0485877567 -1.35E-04
12 OT DIIS 0.15E+00 1.4 0.00000242 -3800.0486305978 -4.28E-05
13 OT DIIS 0.15E+00 1.4 0.00000151 -3800.0486401174 -9.52E-06
14 OT DIIS 0.15E+00 1.4 0.00000101 -3800.0486433309 -3.21E-06
15 OT DIIS 0.15E+00 1.4 0.00000068 -3800.0486448022 -1.47E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000965 -0.0000000965
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000971
Total charge density g-space grids: -0.0000000971
Overlap energy of the core charge distribution: 0.00001286215237
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.80098991749628
Hartree energy: 4107.01699231669863
Exchange-correlation energy: -928.39255551660131
Total energy: -3800.04864480223296
outer SCF iter = 1 RMS gradient = 0.68E-06 energy = -3800.0486448022
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.048644802232957
MD| ***************************************************************************
MD| Step number 25604
MD| Time [fs] 12802.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.022950 22.706433
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004864480E+04 -0.380000107528E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00235158 -3794.8939782086 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00136450 -3797.8452341635 -2.95E+00
3 OT DIIS 0.15E+00 1.4 0.00053944 -3799.4726189992 -1.63E+00
4 OT DIIS 0.15E+00 1.4 0.00030298 -3799.8081713768 -3.36E-01
5 OT DIIS 0.15E+00 1.4 0.00017559 -3799.9484662596 -1.40E-01
6 OT DIIS 0.15E+00 1.4 0.00009172 -3800.0061290277 -5.77E-02
7 OT DIIS 0.15E+00 1.4 0.00005100 -3800.0210889355 -1.50E-02
8 OT DIIS 0.15E+00 1.4 0.00002672 -3800.0259020310 -4.81E-03
9 OT DIIS 0.15E+00 1.4 0.00001382 -3800.0272492694 -1.35E-03
10 OT DIIS 0.15E+00 1.4 0.00000869 -3800.0275552309 -3.06E-04
11 OT DIIS 0.15E+00 1.4 0.00000464 -3800.0276991369 -1.44E-04
12 OT DIIS 0.15E+00 1.4 0.00000311 -3800.0277325852 -3.34E-05
13 OT DIIS 0.15E+00 1.4 0.00000165 -3800.0277513073 -1.87E-05
14 OT DIIS 0.15E+00 1.4 0.00000112 -3800.0277553452 -4.04E-06
15 OT DIIS 0.15E+00 1.4 0.00000082 -3800.0277570495 -1.70E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001414 -0.0000001414
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001420
Total charge density g-space grids: -0.0000001420
Overlap energy of the core charge distribution: 0.00001376861104
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.57323263259877
Hartree energy: 4107.18439626738746
Exchange-correlation energy: -928.31131533610073
Total energy: -3800.02775704948181
outer SCF iter = 1 RMS gradient = 0.82E-06 energy = -3800.0277570495
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.027757049481806
MD| ***************************************************************************
MD| Step number 25612
MD| Time [fs] 12806.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.807896 22.706663
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002775705E+04 -0.380000108086E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00238760 -3794.7742476378 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138348 -3797.8155137400 -3.04E+00
3 OT DIIS 0.15E+00 1.4 0.00054568 -3799.4847265509 -1.67E+00
4 OT DIIS 0.15E+00 1.4 0.00030504 -3799.8279797225 -3.43E-01
5 OT DIIS 0.15E+00 1.4 0.00017625 -3799.9699199400 -1.42E-01
6 OT DIIS 0.15E+00 1.4 0.00009266 -3800.0272523412 -5.73E-02
7 OT DIIS 0.15E+00 1.4 0.00005179 -3800.0423530409 -1.51E-02
8 OT DIIS 0.15E+00 1.4 0.00002731 -3800.0472596533 -4.91E-03
9 OT DIIS 0.15E+00 1.4 0.00001425 -3800.0486552748 -1.40E-03
10 OT DIIS 0.15E+00 1.4 0.00000901 -3800.0489791118 -3.24E-04
11 OT DIIS 0.15E+00 1.4 0.00000491 -3800.0491331513 -1.54E-04
12 OT DIIS 0.15E+00 1.4 0.00000301 -3800.0491762323 -4.31E-05
13 OT DIIS 0.15E+00 1.4 0.00000202 -3800.0491908035 -1.46E-05
14 OT DIIS 0.15E+00 1.4 0.00000133 -3800.0491975961 -6.79E-06
15 OT DIIS 0.15E+00 1.4 0.00000100 -3800.0492001787 -2.58E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000142 -0.0000000142
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000148
Total charge density g-space grids: -0.0000000148
Overlap energy of the core charge distribution: 0.00001255174693
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.94137274502464
Hartree energy: 4106.18283887821690
Exchange-correlation energy: -928.69933997173257
Total energy: -3800.04920017872200
outer SCF iter = 1 RMS gradient = 0.10E-05 energy = -3800.0492001787
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.049200178722003
MD| ***************************************************************************
MD| Step number 25620
MD| Time [fs] 12810.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.523914 22.706834
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004920018E+04 -0.380000109090E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00236312 -3794.8557560920 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00136817 -3797.8339676629 -2.98E+00
3 OT DIIS 0.15E+00 1.4 0.00053804 -3799.4648967757 -1.63E+00
4 OT DIIS 0.15E+00 1.4 0.00030254 -3799.7973339384 -3.32E-01
5 OT DIIS 0.15E+00 1.4 0.00017465 -3799.9372414808 -1.40E-01
6 OT DIIS 0.15E+00 1.4 0.00009077 -3799.9940504851 -5.68E-02
7 OT DIIS 0.15E+00 1.4 0.00005063 -3800.0085290572 -1.45E-02
8 OT DIIS 0.15E+00 1.4 0.00002675 -3800.0132170907 -4.69E-03
9 OT DIIS 0.15E+00 1.4 0.00001383 -3800.0145629081 -1.35E-03
10 OT DIIS 0.15E+00 1.4 0.00000871 -3800.0148684312 -3.06E-04
11 OT DIIS 0.15E+00 1.4 0.00000469 -3800.0150130085 -1.45E-04
12 OT DIIS 0.15E+00 1.4 0.00000313 -3800.0150478450 -3.48E-05
13 OT DIIS 0.15E+00 1.4 0.00000185 -3800.0150659491 -1.81E-05
14 OT DIIS 0.15E+00 1.4 0.00000128 -3800.0150712821 -5.33E-06
15 OT DIIS 0.15E+00 1.4 0.00000096 -3800.0150736337 -2.35E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999970 0.0000000030
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000023
Total charge density g-space grids: 0.0000000023
Overlap energy of the core charge distribution: 0.00001151767091
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.23673153544951
Hartree energy: 4106.70435277720480
Exchange-correlation energy: -928.48208508205039
Total energy: -3800.01507363370274
outer SCF iter = 1 RMS gradient = 0.96E-06 energy = -3800.0150736337
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.015073633702741
MD| ***************************************************************************
MD| Step number 25628
MD| Time [fs] 12814.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.519475 22.707003
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001507363E+04 -0.380000109381E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00234325 -3794.9594280897 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00135512 -3797.8867406592 -2.93E+00
3 OT DIIS 0.15E+00 1.4 0.00053200 -3799.4840795454 -1.60E+00
4 OT DIIS 0.15E+00 1.4 0.00029823 -3799.8088273415 -3.25E-01
5 OT DIIS 0.15E+00 1.4 0.00017300 -3799.9437688304 -1.35E-01
6 OT DIIS 0.15E+00 1.4 0.00009060 -3799.9991924948 -5.54E-02
7 OT DIIS 0.15E+00 1.4 0.00005004 -3800.0137309017 -1.45E-02
8 OT DIIS 0.15E+00 1.4 0.00002619 -3800.0183229120 -4.59E-03
9 OT DIIS 0.15E+00 1.4 0.00001346 -3800.0196111233 -1.29E-03
10 OT DIIS 0.15E+00 1.4 0.00000850 -3800.0198958712 -2.85E-04
11 OT DIIS 0.15E+00 1.4 0.00000455 -3800.0200318709 -1.36E-04
12 OT DIIS 0.15E+00 1.4 0.00000282 -3800.0200666046 -3.47E-05
13 OT DIIS 0.15E+00 1.4 0.00000169 -3800.0200799893 -1.34E-05
14 OT DIIS 0.15E+00 1.4 0.00000112 -3800.0200840769 -4.09E-06
15 OT DIIS 0.15E+00 1.4 0.00000082 -3800.0200856431 -1.57E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001329 -0.0000001329
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001335
Total charge density g-space grids: -0.0000001335
Overlap energy of the core charge distribution: 0.00001389327033
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.61653784074997
Hartree energy: 4106.41587698349213
Exchange-correlation energy: -928.57842997864054
Total energy: -3800.02008564310700
outer SCF iter = 1 RMS gradient = 0.82E-06 energy = -3800.0200856431
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.020085643106995
MD| ***************************************************************************
MD| Step number 25636
MD| Time [fs] 12818.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.406960 22.707149
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002008564E+04 -0.380000109776E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00238303 -3794.8361656618 -3.79E+03
2 OT DIIS 0.15E+00 1.5 0.00137608 -3797.8625157559 -3.03E+00
3 OT DIIS 0.15E+00 1.4 0.00054015 -3799.5059881833 -1.64E+00
4 OT DIIS 0.15E+00 1.4 0.00030292 -3799.8401686293 -3.34E-01
5 OT DIIS 0.15E+00 1.4 0.00017916 -3799.9768652200 -1.37E-01
6 OT DIIS 0.15E+00 1.4 0.00009398 -3800.0363824630 -5.95E-02
7 OT DIIS 0.15E+00 1.4 0.00005158 -3800.0521738078 -1.58E-02
8 OT DIIS 0.15E+00 1.4 0.00002699 -3800.0570775294 -4.90E-03
9 OT DIIS 0.15E+00 1.4 0.00001409 -3800.0584460912 -1.37E-03
10 OT DIIS 0.15E+00 1.4 0.00000907 -3800.0587589173 -3.13E-04
11 OT DIIS 0.15E+00 1.4 0.00000509 -3800.0589159046 -1.57E-04
12 OT DIIS 0.15E+00 1.4 0.00000309 -3800.0589653632 -4.95E-05
13 OT DIIS 0.15E+00 1.4 0.00000208 -3800.0589821895 -1.68E-05
14 OT DIIS 0.15E+00 1.4 0.00000152 -3800.0589892824 -7.09E-06
15 OT DIIS 0.15E+00 1.4 0.00000115 -3800.0589931174 -3.83E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000001921 -0.0000001921
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001927
Total charge density g-space grids: -0.0000001927
Overlap energy of the core charge distribution: 0.00001686046638
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.86399115387030
Hartree energy: 4106.22353279438266
Exchange-correlation energy: -928.67244954411808
Total energy: -3800.05899311737767
outer SCF iter = 1 RMS gradient = 0.12E-05 energy = -3800.0589931174
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000081 -3800.0589960191 -2.90E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000001920 -0.0000001920
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001927
Total charge density g-space grids: -0.0000001927
Overlap energy of the core charge distribution: 0.00001686046638
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.86417591779218
Hartree energy: 4106.22335707993625
Exchange-correlation energy: -928.67246149530820
Total energy: -3800.05899601909277
outer SCF iter = 2 RMS gradient = 0.81E-06 energy = -3800.0589960191
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.058996019092774
MD| ***************************************************************************
MD| Step number 25644
MD| Time [fs] 12822.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.285515 22.707684
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005899602E+04 -0.380000110978E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00239952 -3794.7038521269 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139294 -3797.7778320926 -3.07E+00
3 OT DIIS 0.15E+00 1.4 0.00054983 -3799.4739645792 -1.70E+00
4 OT DIIS 0.15E+00 1.4 0.00030822 -3799.8229225941 -3.49E-01
5 OT DIIS 0.15E+00 1.4 0.00018036 -3799.9667602840 -1.44E-01
6 OT DIIS 0.15E+00 1.4 0.00009517 -3800.0271781556 -6.04E-02
7 OT DIIS 0.15E+00 1.4 0.00005261 -3800.0433943952 -1.62E-02
8 OT DIIS 0.15E+00 1.4 0.00002760 -3800.0485128362 -5.12E-03
9 OT DIIS 0.15E+00 1.4 0.00001442 -3800.0499483197 -1.44E-03
10 OT DIIS 0.15E+00 1.4 0.00000918 -3800.0502800288 -3.32E-04
11 OT DIIS 0.15E+00 1.4 0.00000496 -3800.0504416865 -1.62E-04
12 OT DIIS 0.15E+00 1.4 0.00000315 -3800.0504833120 -4.16E-05
13 OT DIIS 0.15E+00 1.4 0.00000193 -3800.0505006200 -1.73E-05
14 OT DIIS 0.15E+00 1.4 0.00000131 -3800.0505062435 -5.62E-06
15 OT DIIS 0.15E+00 1.4 0.00000098 -3800.0505085331 -2.29E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000510 -0.0000000510
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000516
Total charge density g-space grids: -0.0000000516
Overlap energy of the core charge distribution: 0.00001198355604
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.86761815303180
Hartree energy: 4106.94715447293493
Exchange-correlation energy: -928.39120876064055
Total energy: -3800.05050853309513
outer SCF iter = 1 RMS gradient = 0.98E-06 energy = -3800.0505085331
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.050508533095126
MD| ***************************************************************************
MD| Step number 25652
MD| Time [fs] 12826.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.280497 22.707803
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005050853E+04 -0.380000112002E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00231918 -3795.0647720079 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00134679 -3797.9372817135 -2.87E+00
3 OT DIIS 0.15E+00 1.4 0.00052885 -3799.5231494005 -1.59E+00
4 OT DIIS 0.15E+00 1.4 0.00029626 -3799.8457481527 -3.23E-01
5 OT DIIS 0.15E+00 1.4 0.00017265 -3799.9792991281 -1.34E-01
6 OT DIIS 0.15E+00 1.4 0.00009142 -3800.0345127274 -5.52E-02
7 OT DIIS 0.15E+00 1.4 0.00005070 -3800.0493898902 -1.49E-02
8 OT DIIS 0.15E+00 1.4 0.00002672 -3800.0541026028 -4.71E-03
9 OT DIIS 0.15E+00 1.4 0.00001391 -3800.0554416492 -1.34E-03
10 OT DIIS 0.15E+00 1.4 0.00000880 -3800.0557482724 -3.07E-04
11 OT DIIS 0.15E+00 1.4 0.00000476 -3800.0558948125 -1.47E-04
12 OT DIIS 0.15E+00 1.4 0.00000276 -3800.0559361832 -4.14E-05
13 OT DIIS 0.15E+00 1.4 0.00000182 -3800.0559479964 -1.18E-05
14 OT DIIS 0.15E+00 1.4 0.00000118 -3800.0559531683 -5.17E-06
15 OT DIIS 0.15E+00 1.4 0.00000086 -3800.0559550088 -1.84E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000720 -0.0000000720
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000726
Total charge density g-space grids: -0.0000000726
Overlap energy of the core charge distribution: 0.00001144353958
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.10427259459038
Hartree energy: 4106.77306826289896
Exchange-correlation energy: -928.45922292788873
Total energy: -3800.05595500883919
outer SCF iter = 1 RMS gradient = 0.86E-06 energy = -3800.0559550088
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.055955008839192
MD| ***************************************************************************
MD| Step number 25660
MD| Time [fs] 12830.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.246738 22.707914
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005595501E+04 -0.380000113137E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00225721 -3795.2889656225 -3.80E+03
2 OT DIIS 0.15E+00 1.3 0.00130810 -3798.0070799832 -2.72E+00
3 OT DIIS 0.15E+00 1.4 0.00051465 -3799.4999485321 -1.49E+00
4 OT DIIS 0.15E+00 1.4 0.00029053 -3799.8041731346 -3.04E-01
5 OT DIIS 0.15E+00 1.4 0.00016832 -3799.9335313189 -1.29E-01
6 OT DIIS 0.15E+00 1.4 0.00008697 -3799.9868514905 -5.33E-02
7 OT DIIS 0.15E+00 1.4 0.00004789 -3800.0002661451 -1.34E-02
8 OT DIIS 0.15E+00 1.4 0.00002513 -3800.0044549805 -4.19E-03
9 OT DIIS 0.15E+00 1.4 0.00001299 -3800.0056371765 -1.18E-03
10 OT DIIS 0.15E+00 1.4 0.00000814 -3800.0059071120 -2.70E-04
11 OT DIIS 0.15E+00 1.4 0.00000432 -3800.0060324561 -1.25E-04
12 OT DIIS 0.15E+00 1.4 0.00000287 -3800.0060613554 -2.89E-05
13 OT DIIS 0.15E+00 1.4 0.00000152 -3800.0060771361 -1.58E-05
14 OT DIIS 0.15E+00 1.4 0.00000103 -3800.0060804514 -3.32E-06
15 OT DIIS 0.15E+00 1.4 0.00000076 -3800.0060818957 -1.44E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000452 -0.0000000452
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000458
Total charge density g-space grids: -0.0000000458
Overlap energy of the core charge distribution: 0.00001451925342
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.01265937585140
Hartree energy: 4106.15280829224685
Exchange-correlation energy: -928.69747970108324
Total energy: -3800.00608189570994
outer SCF iter = 1 RMS gradient = 0.76E-06 energy = -3800.0060818957
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.006081895709940
MD| ***************************************************************************
MD| Step number 25668
MD| Time [fs] 12834.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 26.412332 22.708679
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000608190E+04 -0.380000113239E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00235419 -3794.8865547126 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00136348 -3797.8428889921 -2.96E+00
3 OT DIIS 0.15E+00 1.4 0.00053889 -3799.4632139371 -1.62E+00
4 OT DIIS 0.15E+00 1.4 0.00030276 -3799.7978597696 -3.35E-01
5 OT DIIS 0.15E+00 1.4 0.00017714 -3799.9365372133 -1.39E-01
6 OT DIIS 0.15E+00 1.4 0.00009258 -3799.9949545918 -5.84E-02
7 OT DIIS 0.15E+00 1.4 0.00005122 -3800.0101431312 -1.52E-02
8 OT DIIS 0.15E+00 1.4 0.00002696 -3800.0149429708 -4.80E-03
9 OT DIIS 0.15E+00 1.4 0.00001400 -3800.0163022371 -1.36E-03
10 OT DIIS 0.15E+00 1.4 0.00000885 -3800.0166133072 -3.11E-04
11 OT DIIS 0.15E+00 1.4 0.00000483 -3800.0167608819 -1.48E-04
12 OT DIIS 0.15E+00 1.4 0.00000288 -3800.0168031078 -4.22E-05
13 OT DIIS 0.15E+00 1.4 0.00000185 -3800.0168165684 -1.35E-05
14 OT DIIS 0.15E+00 1.4 0.00000123 -3800.0168217255 -5.16E-06
15 OT DIIS 0.15E+00 1.4 0.00000089 -3800.0168238009 -2.08E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001587 -0.0000001587
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001593
Total charge density g-space grids: -0.0000001593
Overlap energy of the core charge distribution: 0.00001203112413
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.47330813082954
Hartree energy: 4107.24148136124131
Exchange-correlation energy: -928.25754094212778
Total energy: -3800.01682380091188
outer SCF iter = 1 RMS gradient = 0.89E-06 energy = -3800.0168238009
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.016823800911880
MD| ***************************************************************************
MD| Step number 25676
MD| Time [fs] 12838.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.372356 22.708816
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001682380E+04 -0.380000113562E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243839 -3794.5533289955 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141393 -3797.7258981967 -3.17E+00
3 OT DIIS 0.15E+00 1.4 0.00055926 -3799.4716169558 -1.75E+00
4 OT DIIS 0.15E+00 1.4 0.00031357 -3799.8326221582 -3.61E-01
5 OT DIIS 0.15E+00 1.4 0.00018224 -3799.9823981200 -1.50E-01
6 OT DIIS 0.15E+00 1.4 0.00009552 -3800.0442266250 -6.18E-02
7 OT DIIS 0.15E+00 1.4 0.00005278 -3800.0604854778 -1.63E-02
8 OT DIIS 0.15E+00 1.4 0.00002751 -3800.0656180526 -5.13E-03
9 OT DIIS 0.15E+00 1.4 0.00001424 -3800.0670326363 -1.41E-03
10 OT DIIS 0.15E+00 1.4 0.00000900 -3800.0673533552 -3.21E-04
11 OT DIIS 0.15E+00 1.4 0.00000479 -3800.0675071694 -1.54E-04
12 OT DIIS 0.15E+00 1.4 0.00000314 -3800.0675438860 -3.67E-05
13 OT DIIS 0.15E+00 1.4 0.00000180 -3800.0675617112 -1.78E-05
14 OT DIIS 0.15E+00 1.4 0.00000122 -3800.0675664583 -4.75E-06
15 OT DIIS 0.15E+00 1.4 0.00000090 -3800.0675684105 -1.95E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001292 -0.0000001292
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001298
Total charge density g-space grids: -0.0000001298
Overlap energy of the core charge distribution: 0.00001073697710
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.06002706623622
Hartree energy: 4106.80094797350921
Exchange-correlation energy: -928.45446980526708
Total energy: -3800.06756841052174
outer SCF iter = 1 RMS gradient = 0.90E-06 energy = -3800.0675684105
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.067568410521744
MD| ***************************************************************************
MD| Step number 25684
MD| Time [fs] 12842.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.202959 22.709124
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380006756841E+04 -0.380000114930E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00236703 -3794.8498347344 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137100 -3797.8386332061 -2.99E+00
3 OT DIIS 0.15E+00 1.4 0.00054010 -3799.4764949914 -1.64E+00
4 OT DIIS 0.15E+00 1.4 0.00030382 -3799.8114777854 -3.35E-01
5 OT DIIS 0.15E+00 1.4 0.00017714 -3799.9515800140 -1.40E-01
6 OT DIIS 0.15E+00 1.4 0.00009276 -3800.0098982193 -5.83E-02
7 OT DIIS 0.15E+00 1.4 0.00005185 -3800.0250714823 -1.52E-02
8 OT DIIS 0.15E+00 1.4 0.00002751 -3800.0299837814 -4.91E-03
9 OT DIIS 0.15E+00 1.4 0.00001443 -3800.0313971631 -1.41E-03
10 OT DIIS 0.15E+00 1.4 0.00000898 -3800.0317348553 -3.38E-04
11 OT DIIS 0.15E+00 1.4 0.00000485 -3800.0318869691 -1.52E-04
12 OT DIIS 0.15E+00 1.4 0.00000285 -3800.0319290177 -4.20E-05
13 OT DIIS 0.15E+00 1.4 0.00000184 -3800.0319414679 -1.25E-05
14 OT DIIS 0.15E+00 1.4 0.00000115 -3800.0319465941 -5.13E-06
15 OT DIIS 0.15E+00 1.4 0.00000080 -3800.0319483325 -1.74E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000714 -0.0000000714
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000720
Total charge density g-space grids: -0.0000000720
Overlap energy of the core charge distribution: 0.00001128591811
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.65712255770768
Hartree energy: 4106.41159712364606
Exchange-correlation energy: -928.62659491775821
Total energy: -3800.03194833246425
outer SCF iter = 1 RMS gradient = 0.80E-06 energy = -3800.0319483325
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.031948332464253
MD| ***************************************************************************
MD| Step number 25692
MD| Time [fs] 12846.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.331999 22.709252
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003194833E+04 -0.380000115563E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00228421 -3795.1647719849 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00132769 -3797.9533346898 -2.79E+00
3 OT DIIS 0.15E+00 1.4 0.00051611 -3799.4949693903 -1.54E+00
4 OT DIIS 0.15E+00 1.4 0.00029250 -3799.8000082966 -3.05E-01
5 OT DIIS 0.15E+00 1.4 0.00017103 -3799.9301123956 -1.30E-01
6 OT DIIS 0.15E+00 1.4 0.00009026 -3799.9844981229 -5.44E-02
7 OT DIIS 0.15E+00 1.4 0.00005004 -3799.9989948385 -1.45E-02
8 OT DIIS 0.15E+00 1.4 0.00002643 -3800.0035895586 -4.59E-03
9 OT DIIS 0.15E+00 1.4 0.00001370 -3800.0049096455 -1.32E-03
10 OT DIIS 0.15E+00 1.4 0.00000873 -3800.0052065650 -2.97E-04
11 OT DIIS 0.15E+00 1.4 0.00000476 -3800.0053504304 -1.44E-04
12 OT DIIS 0.15E+00 1.4 0.00000271 -3800.0053929466 -4.25E-05
13 OT DIIS 0.15E+00 1.4 0.00000178 -3800.0054046531 -1.17E-05
14 OT DIIS 0.15E+00 1.4 0.00000121 -3800.0054094808 -4.83E-06
15 OT DIIS 0.15E+00 1.4 0.00000089 -3800.0054115127 -2.03E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001446 -0.0000001446
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001453
Total charge density g-space grids: -0.0000001453
Overlap energy of the core charge distribution: 0.00001328205545
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.62439058708514
Hartree energy: 4107.16397019825399
Exchange-correlation energy: -928.31970119809762
Total energy: -3800.00541151268135
outer SCF iter = 1 RMS gradient = 0.89E-06 energy = -3800.0054115127
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.005411512681349
MD| ***************************************************************************
MD| Step number 25700
MD| Time [fs] 12850.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.331952 22.709380
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000541151E+04 -0.380000115651E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00235879 -3794.8252171710 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137446 -3797.8006046122 -2.98E+00
3 OT DIIS 0.15E+00 1.4 0.00053703 -3799.4589185709 -1.66E+00
4 OT DIIS 0.15E+00 1.4 0.00030412 -3799.7903679438 -3.31E-01
5 OT DIIS 0.15E+00 1.4 0.00017525 -3799.9335694647 -1.43E-01
6 OT DIIS 0.15E+00 1.4 0.00009180 -3799.9911800577 -5.76E-02
7 OT DIIS 0.15E+00 1.4 0.00005111 -3800.0061924799 -1.50E-02
8 OT DIIS 0.15E+00 1.4 0.00002710 -3800.0109995434 -4.81E-03
9 OT DIIS 0.15E+00 1.4 0.00001425 -3800.0123876962 -1.39E-03
10 OT DIIS 0.15E+00 1.4 0.00000904 -3800.0127180124 -3.30E-04
11 OT DIIS 0.15E+00 1.4 0.00000498 -3800.0128772567 -1.59E-04
12 OT DIIS 0.15E+00 1.4 0.00000345 -3800.0129165613 -3.93E-05
13 OT DIIS 0.15E+00 1.4 0.00000206 -3800.0129404305 -2.39E-05
14 OT DIIS 0.15E+00 1.4 0.00000147 -3800.0129476093 -7.18E-06
15 OT DIIS 0.15E+00 1.4 0.00000113 -3800.0129510938 -3.48E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000000976 -0.0000000976
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000983
Total charge density g-space grids: -0.0000000983
Overlap energy of the core charge distribution: 0.00001383750945
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.00378672261286
Hartree energy: 4106.16012012257124
Exchange-correlation energy: -928.70278739447053
Total energy: -3800.01295109375587
outer SCF iter = 1 RMS gradient = 0.11E-05 energy = -3800.0129510938
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000080 -3800.0129538511 -2.76E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000000976 -0.0000000976
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000983
Total charge density g-space grids: -0.0000000983
Overlap energy of the core charge distribution: 0.00001383750945
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.00405356740748
Hartree energy: 4106.15988481192835
Exchange-correlation energy: -928.70282168598737
Total energy: -3800.01295385112098
outer SCF iter = 2 RMS gradient = 0.80E-06 energy = -3800.0129538511
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.012953851120983
MD| ***************************************************************************
MD| Step number 25708
MD| Time [fs] 12854.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.334930 22.709918
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001295385E+04 -0.380000115892E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243967 -3794.5247685008 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141304 -3797.6998390788 -3.18E+00
3 OT DIIS 0.15E+00 1.4 0.00055683 -3799.4399082931 -1.74E+00
4 OT DIIS 0.15E+00 1.4 0.00031130 -3799.7969875764 -3.57E-01
5 OT DIIS 0.15E+00 1.4 0.00018149 -3799.9438100588 -1.47E-01
6 OT DIIS 0.15E+00 1.4 0.00009490 -3800.0050198481 -6.12E-02
7 OT DIIS 0.15E+00 1.4 0.00005245 -3800.0209861934 -1.60E-02
8 OT DIIS 0.15E+00 1.4 0.00002765 -3800.0260020796 -5.02E-03
9 OT DIIS 0.15E+00 1.4 0.00001450 -3800.0274271004 -1.43E-03
10 OT DIIS 0.15E+00 1.4 0.00000922 -3800.0277617565 -3.35E-04
11 OT DIIS 0.15E+00 1.4 0.00000511 -3800.0279235202 -1.62E-04
12 OT DIIS 0.15E+00 1.4 0.00000310 -3800.0279717475 -4.82E-05
13 OT DIIS 0.15E+00 1.4 0.00000207 -3800.0279875341 -1.58E-05
14 OT DIIS 0.15E+00 1.4 0.00000142 -3800.0279945238 -6.99E-06
15 OT DIIS 0.15E+00 1.4 0.00000106 -3800.0279975457 -3.02E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000000808 -0.0000000808
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000815
Total charge density g-space grids: -0.0000000815
Overlap energy of the core charge distribution: 0.00001042972231
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.57200474651654
Hartree energy: 4106.44481664473642
Exchange-correlation energy: -928.57074498474162
Total energy: -3800.02799754574517
outer SCF iter = 1 RMS gradient = 0.11E-05 energy = -3800.0279975457
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000075 -3800.0279997455 -2.20E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000000808 -0.0000000808
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000815
Total charge density g-space grids: -0.0000000815
Overlap energy of the core charge distribution: 0.00001042972231
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.57227222820029
Hartree energy: 4106.44461974312799
Exchange-correlation energy: -928.57081776453663
Total energy: -3800.02799974546451
outer SCF iter = 2 RMS gradient = 0.75E-06 energy = -3800.0279997455
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.027999745464513
MD| ***************************************************************************
MD| Step number 25716
MD| Time [fs] 12858.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.920870 22.710370
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002799975E+04 -0.380000116441E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00239831 -3794.7466294448 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138725 -3797.8127349285 -3.07E+00
3 OT DIIS 0.15E+00 1.4 0.00054784 -3799.4881675968 -1.68E+00
4 OT DIIS 0.15E+00 1.4 0.00030407 -3799.8345786416 -3.46E-01
5 OT DIIS 0.15E+00 1.4 0.00017491 -3799.9755081171 -1.41E-01
6 OT DIIS 0.15E+00 1.4 0.00009181 -3800.0318055267 -5.63E-02
7 OT DIIS 0.15E+00 1.4 0.00005076 -3800.0467049558 -1.49E-02
8 OT DIIS 0.15E+00 1.4 0.00002642 -3800.0514270349 -4.72E-03
9 OT DIIS 0.15E+00 1.4 0.00001363 -3800.0527296111 -1.30E-03
10 OT DIIS 0.15E+00 1.4 0.00000864 -3800.0530202936 -2.91E-04
11 OT DIIS 0.15E+00 1.4 0.00000462 -3800.0531618323 -1.42E-04
12 OT DIIS 0.15E+00 1.4 0.00000298 -3800.0531967505 -3.49E-05
13 OT DIIS 0.15E+00 1.4 0.00000179 -3800.0532122746 -1.55E-05
14 OT DIIS 0.15E+00 1.4 0.00000119 -3800.0532170960 -4.82E-06
15 OT DIIS 0.15E+00 1.4 0.00000089 -3800.0532189462 -1.85E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998456 0.0000001544
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001538
Total charge density g-space grids: 0.0000001538
Overlap energy of the core charge distribution: 0.00001139786303
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.76280560058149
Hartree energy: 4107.00836063234601
Exchange-correlation energy: -928.35031219497478
Total energy: -3800.05321894616327
outer SCF iter = 1 RMS gradient = 0.89E-06 energy = -3800.0532189462
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.053218946163270
MD| ***************************************************************************
MD| Step number 25724
MD| Time [fs] 12862.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.670388 22.710566
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005321895E+04 -0.380000117504E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00233669 -3794.9942586899 -3.79E+03
2 OT DIIS 0.15E+00 1.3 0.00135413 -3797.9072499006 -2.91E+00
3 OT DIIS 0.15E+00 1.4 0.00053350 -3799.5073249325 -1.60E+00
4 OT DIIS 0.15E+00 1.4 0.00029845 -3799.8358931167 -3.29E-01
5 OT DIIS 0.15E+00 1.4 0.00017199 -3799.9726451612 -1.37E-01
6 OT DIIS 0.15E+00 1.4 0.00008988 -3800.0277987463 -5.52E-02
7 OT DIIS 0.15E+00 1.4 0.00004998 -3800.0420883575 -1.43E-02
8 OT DIIS 0.15E+00 1.4 0.00002644 -3800.0466567160 -4.57E-03
9 OT DIIS 0.15E+00 1.4 0.00001387 -3800.0479654737 -1.31E-03
10 OT DIIS 0.15E+00 1.4 0.00000879 -3800.0482750249 -3.10E-04
11 OT DIIS 0.15E+00 1.4 0.00000484 -3800.0484244210 -1.49E-04
12 OT DIIS 0.15E+00 1.4 0.00000331 -3800.0484624751 -3.81E-05
13 OT DIIS 0.15E+00 1.4 0.00000210 -3800.0484830169 -2.05E-05
14 OT DIIS 0.15E+00 1.4 0.00000148 -3800.0484905336 -7.52E-06
15 OT DIIS 0.15E+00 1.4 0.00000114 -3800.0484940494 -3.52E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1779.9999998627 0.0000001373
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001367
Total charge density g-space grids: 0.0000001367
Overlap energy of the core charge distribution: 0.00001411175735
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.71052825482093
Hartree energy: 4106.34866238143877
Exchange-correlation energy: -928.63361441539519
Total energy: -3800.04849404935567
outer SCF iter = 1 RMS gradient = 0.11E-05 energy = -3800.0484940494
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000082 -3800.0484967502 -2.70E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1779.9999998627 0.0000001373
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001367
Total charge density g-space grids: 0.0000001367
Overlap energy of the core charge distribution: 0.00001411175735
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.71087013696433
Hartree energy: 4106.34836710926083
Exchange-correlation energy: -928.63366372623159
Total energy: -3800.04849675022660
outer SCF iter = 2 RMS gradient = 0.82E-06 energy = -3800.0484967502
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.048496750226604
MD| ***************************************************************************
MD| Step number 25732
MD| Time [fs] 12866.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.211010 22.711076
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004849675E+04 -0.380000118469E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00229912 -3795.1148698189 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00133484 -3797.9371954838 -2.82E+00
3 OT DIIS 0.15E+00 1.4 0.00052589 -3799.4943222254 -1.56E+00
4 OT DIIS 0.15E+00 1.4 0.00029857 -3799.8113036382 -3.17E-01
5 OT DIIS 0.15E+00 1.4 0.00017524 -3799.9463291908 -1.35E-01
6 OT DIIS 0.15E+00 1.4 0.00009075 -3800.0041369205 -5.78E-02
7 OT DIIS 0.15E+00 1.4 0.00005001 -3800.0188030343 -1.47E-02
8 OT DIIS 0.15E+00 1.4 0.00002639 -3800.0233887816 -4.59E-03
9 OT DIIS 0.15E+00 1.4 0.00001369 -3800.0247018738 -1.31E-03
10 OT DIIS 0.15E+00 1.4 0.00000874 -3800.0249982800 -2.96E-04
11 OT DIIS 0.15E+00 1.4 0.00000472 -3800.0251446464 -1.46E-04
12 OT DIIS 0.15E+00 1.4 0.00000308 -3800.0251816302 -3.70E-05
13 OT DIIS 0.15E+00 1.4 0.00000183 -3800.0251990728 -1.74E-05
14 OT DIIS 0.15E+00 1.4 0.00000130 -3800.0252040743 -5.00E-06
15 OT DIIS 0.15E+00 1.4 0.00000098 -3800.0252065693 -2.50E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999093 0.0000000907
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000901
Total charge density g-space grids: 0.0000000901
Overlap energy of the core charge distribution: 0.00001188353389
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.40559325172217
Hartree energy: 4106.58618412883334
Exchange-correlation energy: -928.54291145145908
Total energy: -3800.02520656934757
outer SCF iter = 1 RMS gradient = 0.98E-06 energy = -3800.0252065693
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.025206569347574
MD| ***************************************************************************
MD| Step number 25740
MD| Time [fs] 12870.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.337344 22.711203
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002520657E+04 -0.380000118958E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00230247 -3795.0743987786 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00133827 -3797.9065751222 -2.83E+00
3 OT DIIS 0.15E+00 1.4 0.00052669 -3799.4739810020 -1.57E+00
4 OT DIIS 0.15E+00 1.4 0.00029585 -3799.7938110065 -3.20E-01
5 OT DIIS 0.15E+00 1.4 0.00017186 -3799.9271417703 -1.33E-01
6 OT DIIS 0.15E+00 1.4 0.00009065 -3799.9817135958 -5.46E-02
7 OT DIIS 0.15E+00 1.4 0.00005077 -3799.9961586285 -1.44E-02
8 OT DIIS 0.15E+00 1.4 0.00002717 -3800.0008300889 -4.67E-03
9 OT DIIS 0.15E+00 1.4 0.00001439 -3800.0021998494 -1.37E-03
10 OT DIIS 0.15E+00 1.4 0.00000879 -3800.0025439105 -3.44E-04
11 OT DIIS 0.15E+00 1.4 0.00000487 -3800.0026878497 -1.44E-04
12 OT DIIS 0.15E+00 1.4 0.00000275 -3800.0027327359 -4.49E-05
13 OT DIIS 0.15E+00 1.4 0.00000189 -3800.0027438644 -1.11E-05
14 OT DIIS 0.15E+00 1.4 0.00000118 -3800.0027498392 -5.97E-06
15 OT DIIS 0.15E+00 1.4 0.00000081 -3800.0027519527 -2.11E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999210 0.0000000790
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000783
Total charge density g-space grids: 0.0000000783
Overlap energy of the core charge distribution: 0.00001098553135
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.60731966229878
Hartree energy: 4107.17666872829886
Exchange-correlation energy: -928.31266694684382
Total energy: -3800.00275195269296
outer SCF iter = 1 RMS gradient = 0.81E-06 energy = -3800.0027519527
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.002751952692961
MD| ***************************************************************************
MD| Step number 25748
MD| Time [fs] 12874.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.800900 22.711424
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000275195E+04 -0.380000118990E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00236331 -3794.8319165383 -3.79E+03
2 OT DIIS 0.15E+00 1.3 0.00136860 -3797.8100573432 -2.98E+00
3 OT DIIS 0.15E+00 1.4 0.00054130 -3799.4430867172 -1.63E+00
4 OT DIIS 0.15E+00 1.4 0.00030223 -3799.7807080410 -3.38E-01
5 OT DIIS 0.15E+00 1.4 0.00017346 -3799.9206700049 -1.40E-01
6 OT DIIS 0.15E+00 1.4 0.00008987 -3799.9765964922 -5.59E-02
7 OT DIIS 0.15E+00 1.4 0.00004954 -3799.9908470813 -1.43E-02
8 OT DIIS 0.15E+00 1.4 0.00002587 -3799.9953160207 -4.47E-03
9 OT DIIS 0.15E+00 1.4 0.00001336 -3799.9965568829 -1.24E-03
10 OT DIIS 0.15E+00 1.4 0.00000823 -3799.9968440922 -2.87E-04
11 OT DIIS 0.15E+00 1.4 0.00000436 -3799.9969705015 -1.26E-04
12 OT DIIS 0.15E+00 1.4 0.00000289 -3799.9969994940 -2.90E-05
13 OT DIIS 0.15E+00 1.4 0.00000148 -3799.9970151697 -1.57E-05
14 OT DIIS 0.15E+00 1.4 0.00000096 -3799.9970183037 -3.13E-06
*** SCF run converged in 14 steps ***
Electronic density on regular grids: -1780.0000000195 -0.0000000195
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000201
Total charge density g-space grids: -0.0000000201
Overlap energy of the core charge distribution: 0.00001200362313
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.00938737654042
Hartree energy: 4106.16064748555073
Exchange-correlation energy: -928.69298078744725
Total energy: -3799.99701830371077
outer SCF iter = 1 RMS gradient = 0.96E-06 energy = -3799.9970183037
outer SCF loop converged in 1 iterations or 14 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.997018303710774
MD| ***************************************************************************
MD| Step number 25756
MD| Time [fs] 12878.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 22.878532 22.711458
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999701830E+04 -0.380000118905E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00246146 -3794.4476479815 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142131 -3797.6757305277 -3.23E+00
3 OT DIIS 0.15E+00 1.5 0.00056117 -3799.4293187269 -1.75E+00
4 OT DIIS 0.15E+00 1.4 0.00031296 -3799.7911417563 -3.62E-01
5 OT DIIS 0.15E+00 1.4 0.00018321 -3799.9379861725 -1.47E-01
6 OT DIIS 0.15E+00 1.4 0.00009569 -3799.9999224383 -6.19E-02
7 OT DIIS 0.15E+00 1.4 0.00005256 -3800.0161415031 -1.62E-02
8 OT DIIS 0.15E+00 1.4 0.00002754 -3800.0211732776 -5.03E-03
9 OT DIIS 0.15E+00 1.4 0.00001436 -3800.0225786042 -1.41E-03
10 OT DIIS 0.15E+00 1.4 0.00000903 -3800.0229070159 -3.28E-04
11 OT DIIS 0.15E+00 1.4 0.00000498 -3800.0230596788 -1.53E-04
12 OT DIIS 0.15E+00 1.4 0.00000288 -3800.0231063089 -4.66E-05
13 OT DIIS 0.15E+00 1.4 0.00000189 -3800.0231198351 -1.35E-05
14 OT DIIS 0.15E+00 1.4 0.00000129 -3800.0231253433 -5.51E-06
15 OT DIIS 0.15E+00 1.4 0.00000093 -3800.0231278154 -2.47E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000402 -0.0000000402
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000409
Total charge density g-space grids: -0.0000000409
Overlap energy of the core charge distribution: 0.00001369881203
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.85423002093557
Hartree energy: 4106.96572638780981
Exchange-correlation energy: -928.36901354101121
Total energy: -3800.02312781543105
outer SCF iter = 1 RMS gradient = 0.93E-06 energy = -3800.0231278154
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.023127815431053
MD| ***************************************************************************
MD| Step number 25764
MD| Time [fs] 12882.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.194090 22.711556
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002312782E+04 -0.380000119349E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00247792 -3794.3276025489 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00143917 -3797.6061123430 -3.28E+00
3 OT DIIS 0.15E+00 1.4 0.00056837 -3799.4182275690 -1.81E+00
4 OT DIIS 0.15E+00 1.4 0.00031877 -3799.7919314865 -3.74E-01
5 OT DIIS 0.15E+00 1.4 0.00018367 -3799.9485214134 -1.57E-01
6 OT DIIS 0.15E+00 1.4 0.00009688 -3800.0112044999 -6.27E-02
7 OT DIIS 0.15E+00 1.4 0.00005402 -3800.0278673926 -1.67E-02
8 OT DIIS 0.15E+00 1.4 0.00002847 -3800.0332339445 -5.37E-03
9 OT DIIS 0.15E+00 1.4 0.00001492 -3800.0347523523 -1.52E-03
10 OT DIIS 0.15E+00 1.4 0.00000938 -3800.0351123672 -3.60E-04
11 OT DIIS 0.15E+00 1.4 0.00000508 -3800.0352821323 -1.70E-04
12 OT DIIS 0.15E+00 1.4 0.00000342 -3800.0353232265 -4.11E-05
13 OT DIIS 0.15E+00 1.4 0.00000208 -3800.0353447344 -2.15E-05
14 OT DIIS 0.15E+00 1.4 0.00000141 -3800.0353519089 -7.17E-06
15 OT DIIS 0.15E+00 1.4 0.00000107 -3800.0353547932 -2.88E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1779.9999999899 0.0000000101
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000094
Total charge density g-space grids: 0.0000000094
Overlap energy of the core charge distribution: 0.00001284819519
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.83423150866656
Hartree energy: 4106.98805783595526
Exchange-correlation energy: -928.38357260402063
Total energy: -3800.03535479318180
outer SCF iter = 1 RMS gradient = 0.11E-05 energy = -3800.0353547932
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000076 -3800.0353569637 -2.17E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1779.9999999899 0.0000000101
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000094
Total charge density g-space grids: 0.0000000094
Overlap energy of the core charge distribution: 0.00001284819519
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.83483131331832
Hartree energy: 4106.98757084754652
Exchange-correlation energy: -928.38368759074160
Total energy: -3800.03535696365998
outer SCF iter = 2 RMS gradient = 0.76E-06 energy = -3800.0353569637
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.035356963659979
MD| ***************************************************************************
MD| Step number 25772
MD| Time [fs] 12886.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.157455 22.712051
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003535696E+04 -0.380000120040E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00236451 -3794.8353953484 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00136898 -3797.8166902930 -2.98E+00
3 OT DIIS 0.15E+00 1.4 0.00054029 -3799.4498081785 -1.63E+00
4 OT DIIS 0.15E+00 1.4 0.00030392 -3799.7856626728 -3.36E-01
5 OT DIIS 0.15E+00 1.4 0.00017417 -3799.9281880728 -1.43E-01
6 OT DIIS 0.15E+00 1.4 0.00009147 -3799.9844420385 -5.63E-02
7 OT DIIS 0.15E+00 1.4 0.00005100 -3799.9992140786 -1.48E-02
8 OT DIIS 0.15E+00 1.4 0.00002672 -3800.0039997929 -4.79E-03
9 OT DIIS 0.15E+00 1.4 0.00001373 -3800.0053453075 -1.35E-03
10 OT DIIS 0.15E+00 1.4 0.00000867 -3800.0056425264 -2.97E-04
11 OT DIIS 0.15E+00 1.4 0.00000459 -3800.0057849068 -1.42E-04
12 OT DIIS 0.15E+00 1.4 0.00000299 -3800.0058183011 -3.34E-05
13 OT DIIS 0.15E+00 1.4 0.00000173 -3800.0058341621 -1.59E-05
14 OT DIIS 0.15E+00 1.4 0.00000114 -3800.0058385831 -4.42E-06
15 OT DIIS 0.15E+00 1.4 0.00000083 -3800.0058402213 -1.64E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999813 0.0000000187
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000181
Total charge density g-space grids: 0.0000000181
Overlap energy of the core charge distribution: 0.00001159524588
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.82458156526354
Hartree energy: 4106.30204093560224
Exchange-correlation energy: -928.65838993538841
Total energy: -3800.00584022125440
outer SCF iter = 1 RMS gradient = 0.83E-06 energy = -3800.0058402213
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.005840221254402
MD| ***************************************************************************
MD| Step number 25780
MD| Time [fs] 12890.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.339659 22.712177
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000584022E+04 -0.380000120134E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00226081 -3795.2392647503 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00130897 -3797.9655860731 -2.73E+00
3 OT DIIS 0.15E+00 1.4 0.00051701 -3799.4587748822 -1.49E+00
4 OT DIIS 0.15E+00 1.4 0.00029006 -3799.7678829119 -3.09E-01
5 OT DIIS 0.15E+00 1.4 0.00016717 -3799.8970286154 -1.29E-01
6 OT DIIS 0.15E+00 1.4 0.00008779 -3799.9487688325 -5.17E-02
7 OT DIIS 0.15E+00 1.4 0.00004888 -3799.9623010131 -1.35E-02
8 OT DIIS 0.15E+00 1.4 0.00002583 -3799.9666645182 -4.36E-03
9 OT DIIS 0.15E+00 1.4 0.00001334 -3799.9679179663 -1.25E-03
10 OT DIIS 0.15E+00 1.4 0.00000844 -3799.9681987530 -2.81E-04
11 OT DIIS 0.15E+00 1.4 0.00000468 -3799.9683313073 -1.33E-04
12 OT DIIS 0.15E+00 1.4 0.00000263 -3799.9683736003 -4.23E-05
13 OT DIIS 0.15E+00 1.4 0.00000178 -3799.9683846357 -1.10E-05
14 OT DIIS 0.15E+00 1.4 0.00000123 -3799.9683895738 -4.94E-06
15 OT DIIS 0.15E+00 1.4 0.00000089 -3799.9683918793 -2.31E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000040 -0.0000000040
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000046
Total charge density g-space grids: -0.0000000046
Overlap energy of the core charge distribution: 0.00001387782860
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.71589999512616
Hartree energy: 4107.13233921014034
Exchange-correlation energy: -928.34256058044741
Total energy: -3799.96839187933028
outer SCF iter = 1 RMS gradient = 0.89E-06 energy = -3799.9683918793
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.968391879330284
MD| ***************************************************************************
MD| Step number 25788
MD| Time [fs] 12894.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.420968 22.712320
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379996839188E+04 -0.380000119473E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00231027 -3795.0145164255 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00133855 -3797.8609096418 -2.85E+00
3 OT DIIS 0.15E+00 1.4 0.00053046 -3799.4243656894 -1.56E+00
4 OT DIIS 0.15E+00 1.4 0.00029865 -3799.7485238239 -3.24E-01
5 OT DIIS 0.15E+00 1.4 0.00017194 -3799.8855353421 -1.37E-01
6 OT DIIS 0.15E+00 1.4 0.00008895 -3799.9408917885 -5.54E-02
7 OT DIIS 0.15E+00 1.4 0.00004905 -3799.9549011616 -1.40E-02
8 OT DIIS 0.15E+00 1.4 0.00002573 -3799.9593098582 -4.41E-03
9 OT DIIS 0.15E+00 1.4 0.00001334 -3799.9605519774 -1.24E-03
10 OT DIIS 0.15E+00 1.4 0.00000822 -3799.9608452115 -2.93E-04
11 OT DIIS 0.15E+00 1.4 0.00000458 -3799.9609703156 -1.25E-04
12 OT DIIS 0.15E+00 1.4 0.00000306 -3799.9610042068 -3.39E-05
13 OT DIIS 0.15E+00 1.4 0.00000164 -3799.9610234392 -1.92E-05
14 OT DIIS 0.15E+00 1.4 0.00000117 -3799.9610276739 -4.23E-06
15 OT DIIS 0.15E+00 1.4 0.00000087 -3799.9610298397 -2.17E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999837 0.0000000163
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000157
Total charge density g-space grids: 0.0000000157
Overlap energy of the core charge distribution: 0.00001532517593
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.64044242610862
Hartree energy: 4105.73966741506592
Exchange-correlation energy: -928.86707062403912
Total energy: -3799.96102983966557
outer SCF iter = 1 RMS gradient = 0.87E-06 energy = -3799.9610298397
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.961029839665571
MD| ***************************************************************************
MD| Step number 25796
MD| Time [fs] 12898.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.444109 22.712468
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379996102984E+04 -0.380000118664E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00240554 -3794.6328984426 -3.79E+03
2 OT DIIS 0.15E+00 1.5 0.00139139 -3797.7187690060 -3.09E+00
3 OT DIIS 0.15E+00 1.4 0.00054707 -3799.4022597414 -1.68E+00
4 OT DIIS 0.15E+00 1.4 0.00030614 -3799.7465527021 -3.44E-01
5 OT DIIS 0.15E+00 1.4 0.00017825 -3799.8885417459 -1.42E-01
6 OT DIIS 0.15E+00 1.4 0.00009402 -3799.9470126675 -5.85E-02
7 OT DIIS 0.15E+00 1.4 0.00005219 -3799.9626411381 -1.56E-02
8 OT DIIS 0.15E+00 1.4 0.00002742 -3799.9676305695 -4.99E-03
9 OT DIIS 0.15E+00 1.4 0.00001423 -3799.9690352307 -1.40E-03
10 OT DIIS 0.15E+00 1.4 0.00000896 -3799.9693569575 -3.22E-04
11 OT DIIS 0.15E+00 1.4 0.00000493 -3799.9695062745 -1.49E-04
12 OT DIIS 0.15E+00 1.4 0.00000262 -3799.9695537267 -4.75E-05
13 OT DIIS 0.15E+00 1.4 0.00000169 -3799.9695647095 -1.10E-05
14 OT DIIS 0.15E+00 1.4 0.00000112 -3799.9695689462 -4.24E-06
15 OT DIIS 0.15E+00 1.4 0.00000079 -3799.9695707171 -1.77E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999260 0.0000000740
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000734
Total charge density g-space grids: 0.0000000734
Overlap energy of the core charge distribution: 0.00001185813378
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.85440446651910
Hartree energy: 4107.00546772969938
Exchange-correlation energy: -928.35537038949406
Total energy: -3799.96957071711950
outer SCF iter = 1 RMS gradient = 0.79E-06 energy = -3799.9695707171
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.969570717119495
MD| ***************************************************************************
MD| Step number 25804
MD| Time [fs] 12902.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.616924 22.712649
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379996957072E+04 -0.380000118029E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243328 -3794.5146999165 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140845 -3797.6719939293 -3.16E+00
3 OT DIIS 0.15E+00 1.4 0.00055414 -3799.3998735579 -1.73E+00
4 OT DIIS 0.15E+00 1.4 0.00031246 -3799.7521215441 -3.52E-01
5 OT DIIS 0.15E+00 1.4 0.00018108 -3799.9013087342 -1.49E-01
6 OT DIIS 0.15E+00 1.4 0.00009356 -3799.9628446732 -6.15E-02
7 OT DIIS 0.15E+00 1.4 0.00005159 -3799.9783412227 -1.55E-02
8 OT DIIS 0.15E+00 1.4 0.00002707 -3799.9832032290 -4.86E-03
9 OT DIIS 0.15E+00 1.4 0.00001397 -3799.9845760455 -1.37E-03
10 OT DIIS 0.15E+00 1.4 0.00000881 -3799.9848853350 -3.09E-04
11 OT DIIS 0.15E+00 1.4 0.00000472 -3799.9850324352 -1.47E-04
12 OT DIIS 0.15E+00 1.4 0.00000312 -3799.9850677878 -3.54E-05
13 OT DIIS 0.15E+00 1.4 0.00000172 -3799.9850859921 -1.82E-05
14 OT DIIS 0.15E+00 1.4 0.00000117 -3799.9850902364 -4.24E-06
15 OT DIIS 0.15E+00 1.4 0.00000087 -3799.9850920723 -1.84E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999344 0.0000000656
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000650
Total charge density g-space grids: 0.0000000650
Overlap energy of the core charge distribution: 0.00001250078438
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.33174847002056
Hartree energy: 4106.65778499043518
Exchange-correlation energy: -928.50055365151843
Total energy: -3799.98509207225652
outer SCF iter = 1 RMS gradient = 0.87E-06 energy = -3799.9850920723
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.985092072256521
MD| ***************************************************************************
MD| Step number 25812
MD| Time [fs] 12906.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.363821 22.712780
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998509207E+04 -0.380000117706E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00241704 -3794.6056717861 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139585 -3797.7185296984 -3.11E+00
3 OT DIIS 0.15E+00 1.4 0.00054700 -3799.4094188677 -1.69E+00
4 OT DIIS 0.15E+00 1.4 0.00030767 -3799.7506779125 -3.41E-01
5 OT DIIS 0.15E+00 1.4 0.00017743 -3799.8949795670 -1.44E-01
6 OT DIIS 0.15E+00 1.4 0.00009333 -3799.9528444244 -5.79E-02
7 OT DIIS 0.15E+00 1.4 0.00005281 -3799.9680349849 -1.52E-02
8 OT DIIS 0.15E+00 1.4 0.00002822 -3799.9731084796 -5.07E-03
9 OT DIIS 0.15E+00 1.4 0.00001482 -3799.9745974472 -1.49E-03
10 OT DIIS 0.15E+00 1.4 0.00000910 -3799.9749593135 -3.62E-04
11 OT DIIS 0.15E+00 1.4 0.00000501 -3799.9751139117 -1.55E-04
12 OT DIIS 0.15E+00 1.4 0.00000298 -3799.9751598078 -4.59E-05
13 OT DIIS 0.15E+00 1.4 0.00000207 -3799.9751732169 -1.34E-05
14 OT DIIS 0.15E+00 1.4 0.00000130 -3799.9751807601 -7.54E-06
15 OT DIIS 0.15E+00 1.4 0.00000094 -3799.9751834043 -2.64E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000005 -0.0000000005
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000012
Total charge density g-space grids: -0.0000000012
Overlap energy of the core charge distribution: 0.00001416383065
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.75240480255206
Hartree energy: 4106.36200892340821
Exchange-correlation energy: -928.61552691211045
Total energy: -3799.97518340429860
outer SCF iter = 1 RMS gradient = 0.94E-06 energy = -3799.9751834043
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.975183404298605
MD| ***************************************************************************
MD| Step number 25820
MD| Time [fs] 12910.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.524165 22.712942
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997518340E+04 -0.380000117186E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00239967 -3794.6583485926 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138795 -3797.7286412523 -3.07E+00
3 OT DIIS 0.15E+00 1.4 0.00054430 -3799.4047419156 -1.68E+00
4 OT DIIS 0.15E+00 1.4 0.00030619 -3799.7446916216 -3.40E-01
5 OT DIIS 0.15E+00 1.4 0.00017568 -3799.8886513617 -1.44E-01
6 OT DIIS 0.15E+00 1.4 0.00009153 -3799.9458309103 -5.72E-02
7 OT DIIS 0.15E+00 1.4 0.00005089 -3799.9605331869 -1.47E-02
8 OT DIIS 0.15E+00 1.4 0.00002675 -3799.9652663763 -4.73E-03
9 OT DIIS 0.15E+00 1.4 0.00001370 -3799.9666127742 -1.35E-03
10 OT DIIS 0.15E+00 1.4 0.00000865 -3799.9669074759 -2.95E-04
11 OT DIIS 0.15E+00 1.4 0.00000462 -3799.9670481611 -1.41E-04
12 OT DIIS 0.15E+00 1.4 0.00000293 -3799.9670832821 -3.51E-05
13 OT DIIS 0.15E+00 1.4 0.00000175 -3799.9670980613 -1.48E-05
14 OT DIIS 0.15E+00 1.4 0.00000115 -3799.9671024611 -4.40E-06
15 OT DIIS 0.15E+00 1.4 0.00000084 -3799.9671041567 -1.70E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001362 -0.0000001362
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001368
Total charge density g-space grids: -0.0000001368
Overlap energy of the core charge distribution: 0.00001352908427
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.19537983767759
Hartree energy: 4107.50005573802628
Exchange-correlation energy: -928.18846887947950
Total energy: -3799.96710415666848
outer SCF iter = 1 RMS gradient = 0.84E-06 energy = -3799.9671041567
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.967104156668483
MD| ***************************************************************************
MD| Step number 25828
MD| Time [fs] 12914.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.420314 22.713084
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379996710416E+04 -0.380000116505E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00240001 -3794.6545847694 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138916 -3797.7267083809 -3.07E+00
3 OT DIIS 0.15E+00 1.4 0.00054496 -3799.4062068247 -1.68E+00
4 OT DIIS 0.15E+00 1.4 0.00030693 -3799.7455057227 -3.39E-01
5 OT DIIS 0.15E+00 1.4 0.00018070 -3799.8862192025 -1.41E-01
6 OT DIIS 0.15E+00 1.4 0.00009377 -3799.9470405873 -6.08E-02
7 OT DIIS 0.15E+00 1.4 0.00005121 -3799.9626928807 -1.57E-02
8 OT DIIS 0.15E+00 1.4 0.00002679 -3799.9674869023 -4.79E-03
9 OT DIIS 0.15E+00 1.4 0.00001373 -3799.9688331027 -1.35E-03
10 OT DIIS 0.15E+00 1.4 0.00000869 -3799.9691275862 -2.94E-04
11 OT DIIS 0.15E+00 1.4 0.00000465 -3799.9692689805 -1.41E-04
12 OT DIIS 0.15E+00 1.4 0.00000281 -3799.9693062301 -3.72E-05
13 OT DIIS 0.15E+00 1.4 0.00000166 -3799.9693194249 -1.32E-05
14 OT DIIS 0.15E+00 1.4 0.00000111 -3799.9693231791 -3.75E-06
15 OT DIIS 0.15E+00 1.4 0.00000079 -3799.9693247066 -1.53E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000388 -0.0000000388
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000394
Total charge density g-space grids: -0.0000000394
Overlap energy of the core charge distribution: 0.00001190478076
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.92334417596066
Hartree energy: 4106.25831214962818
Exchange-correlation energy: -928.67690855498699
Total energy: -3799.96932470659613
outer SCF iter = 1 RMS gradient = 0.79E-06 energy = -3799.9693247066
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.969324706596126
MD| ***************************************************************************
MD| Step number 25836
MD| Time [fs] 12918.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.474479 22.713236
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379996932471E+04 -0.380000115869E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00239938 -3794.6533931017 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138882 -3797.7246516280 -3.07E+00
3 OT DIIS 0.15E+00 1.4 0.00054299 -3799.4030732755 -1.68E+00
4 OT DIIS 0.15E+00 1.4 0.00030404 -3799.7415940928 -3.39E-01
5 OT DIIS 0.15E+00 1.4 0.00017727 -3799.8816961003 -1.40E-01
6 OT DIIS 0.15E+00 1.5 0.00009379 -3799.9396612238 -5.80E-02
7 OT DIIS 0.15E+00 1.4 0.00005172 -3799.9553456021 -1.57E-02
8 OT DIIS 0.15E+00 1.4 0.00002712 -3799.9602489002 -4.90E-03
9 OT DIIS 0.15E+00 1.4 0.00001401 -3799.9616261497 -1.38E-03
10 OT DIIS 0.15E+00 1.4 0.00000886 -3799.9619353514 -3.09E-04
11 OT DIIS 0.15E+00 1.4 0.00000483 -3799.9620813731 -1.46E-04
12 OT DIIS 0.15E+00 1.4 0.00000263 -3799.9621259545 -4.46E-05
13 OT DIIS 0.15E+00 1.4 0.00000169 -3799.9621368405 -1.09E-05
14 OT DIIS 0.15E+00 1.4 0.00000110 -3799.9621410702 -4.23E-06
15 OT DIIS 0.15E+00 1.4 0.00000079 -3799.9621426465 -1.58E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999355 0.0000000645
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000638
Total charge density g-space grids: 0.0000000638
Overlap energy of the core charge distribution: 0.00001016646078
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.08630388919028
Hartree energy: 4107.57421502408215
Exchange-correlation energy: -928.14858734426389
Total energy: -3799.96214264650871
outer SCF iter = 1 RMS gradient = 0.79E-06 energy = -3799.9621426465
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.962142646508710
MD| ***************************************************************************
MD| Step number 25844
MD| Time [fs] 12922.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.378316 22.713368
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379996214265E+04 -0.380000115091E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00239772 -3794.6580223334 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138568 -3797.7210855235 -3.06E+00
3 OT DIIS 0.15E+00 1.4 0.00054884 -3799.3916171814 -1.67E+00
4 OT DIIS 0.15E+00 1.4 0.00030722 -3799.7386423433 -3.47E-01
5 OT DIIS 0.15E+00 1.4 0.00017830 -3799.8820856489 -1.43E-01
6 OT DIIS 0.15E+00 1.4 0.00009307 -3799.9413680316 -5.93E-02
7 OT DIIS 0.15E+00 1.4 0.00005120 -3799.9568305991 -1.55E-02
8 OT DIIS 0.15E+00 1.4 0.00002665 -3799.9616753467 -4.84E-03
9 OT DIIS 0.15E+00 1.4 0.00001374 -3799.9630118825 -1.34E-03
10 OT DIIS 0.15E+00 1.4 0.00000861 -3799.9633141280 -3.02E-04
11 OT DIIS 0.15E+00 1.4 0.00000469 -3799.9634530639 -1.39E-04
12 OT DIIS 0.15E+00 1.4 0.00000311 -3799.9634880895 -3.50E-05
13 OT DIIS 0.15E+00 1.4 0.00000162 -3799.9635072602 -1.92E-05
14 OT DIIS 0.15E+00 1.4 0.00000113 -3799.9635111403 -3.88E-06
15 OT DIIS 0.15E+00 1.4 0.00000084 -3799.9635129563 -1.82E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999036 0.0000000964
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000958
Total charge density g-space grids: 0.0000000958
Overlap energy of the core charge distribution: 0.00001342886786
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.38934420395344
Hartree energy: 4106.63866727812365
Exchange-correlation energy: -928.51745348526561
Total energy: -3799.96351295629938
outer SCF iter = 1 RMS gradient = 0.84E-06 energy = -3799.9635129563
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.963512956299382
MD| ***************************************************************************
MD| Step number 25852
MD| Time [fs] 12926.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.472332 22.713719
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379996351296E+04 -0.380000114342E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00237688 -3794.7614347003 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00136992 -3797.7687349490 -3.01E+00
3 OT DIIS 0.15E+00 1.4 0.00054224 -3799.3948600704 -1.63E+00
4 OT DIIS 0.15E+00 1.4 0.00030244 -3799.7327037528 -3.38E-01
5 OT DIIS 0.15E+00 1.4 0.00017507 -3799.8712548612 -1.39E-01
6 OT DIIS 0.15E+00 1.4 0.00009207 -3799.9275767566 -5.63E-02
7 OT DIIS 0.15E+00 1.4 0.00005117 -3799.9425390456 -1.50E-02
8 OT DIIS 0.15E+00 1.4 0.00002693 -3799.9473341892 -4.80E-03
9 OT DIIS 0.15E+00 1.4 0.00001404 -3799.9486912384 -1.36E-03
10 OT DIIS 0.15E+00 1.4 0.00000884 -3799.9490054527 -3.14E-04
11 OT DIIS 0.15E+00 1.4 0.00000487 -3799.9491521313 -1.47E-04
12 OT DIIS 0.15E+00 1.4 0.00000289 -3799.9491956122 -4.35E-05
13 OT DIIS 0.15E+00 1.4 0.00000192 -3799.9492090816 -1.35E-05
14 OT DIIS 0.15E+00 1.4 0.00000129 -3799.9492149886 -5.91E-06
15 OT DIIS 0.15E+00 1.4 0.00000095 -3799.9492173659 -2.38E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998842 0.0000001158
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001152
Total charge density g-space grids: 0.0000001152
Overlap energy of the core charge distribution: 0.00001271510135
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.58546162242965
Hartree energy: 4106.51152711459599
Exchange-correlation energy: -928.57213443599949
Total energy: -3799.94921736585047
outer SCF iter = 1 RMS gradient = 0.95E-06 energy = -3799.9492173659
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.949217365850473
MD| ***************************************************************************
MD| Step number 25860
MD| Time [fs] 12930.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.458527 22.713867
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379994921737E+04 -0.380000113311E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00236915 -3794.7631522990 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00136842 -3797.7527767714 -2.99E+00
3 OT DIIS 0.15E+00 1.4 0.00054226 -3799.3797153960 -1.63E+00
4 OT DIIS 0.15E+00 1.4 0.00030632 -3799.7160584977 -3.36E-01
5 OT DIIS 0.15E+00 1.4 0.00017783 -3799.8584277238 -1.42E-01
6 OT DIIS 0.15E+00 1.4 0.00009129 -3799.9176426614 -5.92E-02
7 OT DIIS 0.15E+00 1.4 0.00005035 -3799.9323731308 -1.47E-02
8 OT DIIS 0.15E+00 1.4 0.00002637 -3799.9370126867 -4.64E-03
9 OT DIIS 0.15E+00 1.4 0.00001357 -3799.9383164776 -1.30E-03
10 OT DIIS 0.15E+00 1.4 0.00000834 -3799.9386147978 -2.98E-04
11 OT DIIS 0.15E+00 1.4 0.00000451 -3799.9387424725 -1.28E-04
12 OT DIIS 0.15E+00 1.4 0.00000294 -3799.9387747752 -3.23E-05
13 OT DIIS 0.15E+00 1.4 0.00000146 -3799.9387914542 -1.67E-05
14 OT DIIS 0.15E+00 1.4 0.00000096 -3799.9387944289 -2.97E-06
*** SCF run converged in 14 steps ***
Electronic density on regular grids: -1780.0000000488 -0.0000000488
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000494
Total charge density g-space grids: -0.0000000494
Overlap energy of the core charge distribution: 0.00001139190371
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.74682916865368
Hartree energy: 4107.12114774959809
Exchange-correlation energy: -928.33269835710485
Total energy: -3799.93879442892830
outer SCF iter = 1 RMS gradient = 0.96E-06 energy = -3799.9387944289
outer SCF loop converged in 1 iterations or 14 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.938794428928304
MD| ***************************************************************************
MD| Step number 25868
MD| Time [fs] 12934.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 22.140822 22.713753
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379993879443E+04 -0.380000112074E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00241481 -3794.5701844591 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139672 -3797.6796614833 -3.11E+00
3 OT DIIS 0.15E+00 1.4 0.00054887 -3799.3756926942 -1.70E+00
4 OT DIIS 0.15E+00 1.4 0.00030766 -3799.7208939815 -3.45E-01
5 OT DIIS 0.15E+00 1.4 0.00018083 -3799.8621946669 -1.41E-01
6 OT DIIS 0.15E+00 1.4 0.00009634 -3799.9217239845 -5.95E-02
7 OT DIIS 0.15E+00 1.4 0.00005382 -3799.9381113955 -1.64E-02
8 OT DIIS 0.15E+00 1.4 0.00002847 -3799.9434062719 -5.29E-03
9 OT DIIS 0.15E+00 1.4 0.00001502 -3799.9449148922 -1.51E-03
10 OT DIIS 0.15E+00 1.4 0.00000922 -3799.9452858723 -3.71E-04
11 OT DIIS 0.15E+00 1.4 0.00000516 -3799.9454433603 -1.57E-04
12 OT DIIS 0.15E+00 1.4 0.00000293 -3799.9454942408 -5.09E-05
13 OT DIIS 0.15E+00 1.4 0.00000200 -3799.9455075483 -1.33E-05
14 OT DIIS 0.15E+00 1.4 0.00000125 -3799.9455144901 -6.94E-06
15 OT DIIS 0.15E+00 1.4 0.00000090 -3799.9455168185 -2.33E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000676 -0.0000000676
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000683
Total charge density g-space grids: -0.0000000683
Overlap energy of the core charge distribution: 0.00001300720921
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.68121051957996
Hartree energy: 4106.45170734745989
Exchange-correlation energy: -928.60436331076392
Total energy: -3799.94551681849225
outer SCF iter = 1 RMS gradient = 0.90E-06 energy = -3799.9455168185
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.945516818492251
MD| ***************************************************************************
MD| Step number 25876
MD| Time [fs] 12938.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.332098 22.713875
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379994551682E+04 -0.380000110973E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00246100 -3794.3817613382 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142227 -3797.6095490057 -3.23E+00
3 OT DIIS 0.15E+00 1.4 0.00055821 -3799.3670016884 -1.76E+00
4 OT DIIS 0.15E+00 1.4 0.00031612 -3799.7223059347 -3.55E-01
5 OT DIIS 0.15E+00 1.4 0.00018492 -3799.8736629036 -1.51E-01
6 OT DIIS 0.15E+00 1.4 0.00009543 -3799.9379636313 -6.43E-02
7 OT DIIS 0.15E+00 1.4 0.00005223 -3799.9542161868 -1.63E-02
8 OT DIIS 0.15E+00 1.4 0.00002730 -3799.9592056317 -4.99E-03
9 OT DIIS 0.15E+00 1.4 0.00001415 -3799.9605984104 -1.39E-03
10 OT DIIS 0.15E+00 1.4 0.00000893 -3799.9609158170 -3.17E-04
11 OT DIIS 0.15E+00 1.4 0.00000478 -3799.9610668927 -1.51E-04
12 OT DIIS 0.15E+00 1.4 0.00000310 -3799.9611040086 -3.71E-05
13 OT DIIS 0.15E+00 1.4 0.00000172 -3799.9611217205 -1.77E-05
14 OT DIIS 0.15E+00 1.4 0.00000119 -3799.9611258789 -4.16E-06
15 OT DIIS 0.15E+00 1.4 0.00000087 -3799.9611277586 -1.88E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000328 -0.0000000328
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000335
Total charge density g-space grids: -0.0000000335
Overlap energy of the core charge distribution: 0.00001382114776
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.63300278262932
Hartree energy: 4106.46074006353774
Exchange-correlation energy: -928.58080004394947
Total energy: -3799.96112775861275
outer SCF iter = 1 RMS gradient = 0.87E-06 energy = -3799.9611277586
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.961127758612747
MD| ***************************************************************************
MD| Step number 25884
MD| Time [fs] 12942.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.490305 22.714029
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379996112776E+04 -0.380000110182E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00242027 -3794.5798107272 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139772 -3797.7010914475 -3.12E+00
3 OT DIIS 0.15E+00 1.4 0.00055015 -3799.3967631262 -1.70E+00
4 OT DIIS 0.15E+00 1.4 0.00030864 -3799.7428907300 -3.46E-01
5 OT DIIS 0.15E+00 1.4 0.00018044 -3799.8858505526 -1.43E-01
6 OT DIIS 0.15E+00 1.4 0.00009526 -3799.9455492785 -5.97E-02
7 OT DIIS 0.15E+00 1.4 0.00005326 -3799.9615325866 -1.60E-02
8 OT DIIS 0.15E+00 1.4 0.00002826 -3799.9667210049 -5.19E-03
9 OT DIIS 0.15E+00 1.4 0.00001480 -3799.9682148577 -1.49E-03
10 OT DIIS 0.15E+00 1.4 0.00000910 -3799.9685723221 -3.57E-04
11 OT DIIS 0.15E+00 1.4 0.00000502 -3799.9687256638 -1.53E-04
12 OT DIIS 0.15E+00 1.4 0.00000283 -3799.9687726284 -4.70E-05
13 OT DIIS 0.15E+00 1.4 0.00000186 -3799.9687849741 -1.23E-05
14 OT DIIS 0.15E+00 1.4 0.00000117 -3799.9687903769 -5.40E-06
15 OT DIIS 0.15E+00 1.4 0.00000081 -3799.9687922918 -1.91E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000291 -0.0000000291
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000297
Total charge density g-space grids: -0.0000000297
Overlap energy of the core charge distribution: 0.00001206366471
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.43623204905680
Hartree energy: 4107.30874299515199
Exchange-correlation energy: -928.23969501769920
Total energy: -3799.96879229180377
outer SCF iter = 1 RMS gradient = 0.81E-06 energy = -3799.9687922918
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.968792291803766
MD| ***************************************************************************
MD| Step number 25892
MD| Time [fs] 12946.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.440590 22.714172
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379996879229E+04 -0.380000109544E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00235252 -3794.8556249153 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00135860 -3797.8038768864 -2.95E+00
3 OT DIIS 0.15E+00 1.4 0.00053693 -3799.4068068765 -1.60E+00
4 OT DIIS 0.15E+00 1.4 0.00029976 -3799.7374570658 -3.31E-01
5 OT DIIS 0.15E+00 1.4 0.00017538 -3799.8717051774 -1.34E-01
6 OT DIIS 0.15E+00 1.4 0.00009102 -3799.9287125559 -5.70E-02
7 OT DIIS 0.15E+00 1.4 0.00004981 -3799.9434523600 -1.47E-02
8 OT DIIS 0.15E+00 1.4 0.00002608 -3799.9480042441 -4.55E-03
9 OT DIIS 0.15E+00 1.4 0.00001348 -3799.9492803673 -1.28E-03
10 OT DIIS 0.15E+00 1.4 0.00000849 -3799.9495676622 -2.87E-04
11 OT DIIS 0.15E+00 1.4 0.00000456 -3799.9497029615 -1.35E-04
12 OT DIIS 0.15E+00 1.4 0.00000284 -3799.9497377927 -3.48E-05
13 OT DIIS 0.15E+00 1.4 0.00000164 -3799.9497518419 -1.40E-05
14 OT DIIS 0.15E+00 1.4 0.00000110 -3799.9497555351 -3.69E-06
15 OT DIIS 0.15E+00 1.4 0.00000079 -3799.9497570477 -1.51E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999997458 0.0000002542
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000002536
Total charge density g-space grids: 0.0000002536
Overlap energy of the core charge distribution: 0.00001115528398
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.72502374354235
Hartree energy: 4106.39678238114357
Exchange-correlation energy: -928.59748994567349
Total energy: -3799.94975704768240
outer SCF iter = 1 RMS gradient = 0.79E-06 energy = -3799.9497570477
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.949757047682397
MD| ***************************************************************************
MD| Step number 25900
MD| Time [fs] 12950.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.470387 22.714321
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379994975705E+04 -0.380000108532E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00240950 -3794.5947691740 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138948 -3797.6853522408 -3.09E+00
3 OT DIIS 0.15E+00 1.4 0.00055243 -3799.3600504036 -1.67E+00
4 OT DIIS 0.15E+00 1.4 0.00030944 -3799.7110577313 -3.51E-01
5 OT DIIS 0.15E+00 1.4 0.00018018 -3799.8556243116 -1.45E-01
6 OT DIIS 0.15E+00 1.4 0.00009379 -3799.9158635519 -6.02E-02
7 OT DIIS 0.15E+00 1.4 0.00005171 -3799.9314496904 -1.56E-02
8 OT DIIS 0.15E+00 1.4 0.00002705 -3799.9363578794 -4.91E-03
9 OT DIIS 0.15E+00 1.4 0.00001393 -3799.9377262619 -1.37E-03
10 OT DIIS 0.15E+00 1.4 0.00000874 -3799.9380328196 -3.07E-04
11 OT DIIS 0.15E+00 1.4 0.00000472 -3799.9381755754 -1.43E-04
12 OT DIIS 0.15E+00 1.4 0.00000297 -3799.9382127229 -3.71E-05
13 OT DIIS 0.15E+00 1.4 0.00000174 -3799.9382281785 -1.55E-05
14 OT DIIS 0.15E+00 1.4 0.00000117 -3799.9382323635 -4.18E-06
15 OT DIIS 0.15E+00 1.4 0.00000084 -3799.9382341748 -1.81E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999997516 0.0000002484
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000002478
Total charge density g-space grids: 0.0000002478
Overlap energy of the core charge distribution: 0.00001184669797
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.44027582949548
Hartree energy: 4106.60380201252337
Exchange-correlation energy: -928.50823948151333
Total energy: -3799.93823417477506
outer SCF iter = 1 RMS gradient = 0.84E-06 energy = -3799.9382341748
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.938234174775062
MD| ***************************************************************************
MD| Step number 25908
MD| Time [fs] 12954.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.700961 22.714516
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379993823417E+04 -0.380000107295E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00245844 -3794.3611003946 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142424 -3797.5852672307 -3.22E+00
3 OT DIIS 0.15E+00 1.4 0.00056227 -3799.3535169141 -1.77E+00
4 OT DIIS 0.15E+00 1.4 0.00031385 -3799.7178416731 -3.64E-01
5 OT DIIS 0.15E+00 1.4 0.00018322 -3799.8665529434 -1.49E-01
6 OT DIIS 0.15E+00 1.4 0.00009669 -3799.9285649864 -6.20E-02
7 OT DIIS 0.15E+00 1.4 0.00005341 -3799.9452512645 -1.67E-02
8 OT DIIS 0.15E+00 1.4 0.00002794 -3799.9505094433 -5.26E-03
9 OT DIIS 0.15E+00 1.4 0.00001446 -3799.9519743767 -1.46E-03
10 OT DIIS 0.15E+00 1.4 0.00000912 -3799.9523047287 -3.30E-04
11 OT DIIS 0.15E+00 1.4 0.00000491 -3799.9524609379 -1.56E-04
12 OT DIIS 0.15E+00 1.4 0.00000294 -3799.9525033165 -4.24E-05
13 OT DIIS 0.15E+00 1.4 0.00000184 -3799.9525172695 -1.40E-05
14 OT DIIS 0.15E+00 1.4 0.00000119 -3799.9525222298 -4.96E-06
15 OT DIIS 0.15E+00 1.4 0.00000086 -3799.9525239811 -1.75E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998365 0.0000001635
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001629
Total charge density g-space grids: 0.0000001629
Overlap energy of the core charge distribution: 0.00001404717420
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.12668613126152
Hartree energy: 4107.55381957139525
Exchange-correlation energy: -928.15895934892046
Total energy: -3799.95252398106732
outer SCF iter = 1 RMS gradient = 0.86E-06 energy = -3799.9525239811
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.952523981067316
MD| ***************************************************************************
MD| Step number 25916
MD| Time [fs] 12958.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.452129 22.714660
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379995252398E+04 -0.380000106341E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243051 -3794.5237977263 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139987 -3797.6669291309 -3.14E+00
3 OT DIIS 0.15E+00 1.4 0.00055233 -3799.3635198074 -1.70E+00
4 OT DIIS 0.15E+00 1.4 0.00031124 -3799.7115981092 -3.48E-01
5 OT DIIS 0.15E+00 1.4 0.00018121 -3799.8583912335 -1.47E-01
6 OT DIIS 0.15E+00 1.4 0.00009349 -3799.9199133871 -6.15E-02
7 OT DIIS 0.15E+00 1.4 0.00005133 -3799.9354360922 -1.55E-02
8 OT DIIS 0.15E+00 1.4 0.00002676 -3799.9402465345 -4.81E-03
9 OT DIIS 0.15E+00 1.4 0.00001388 -3799.9415758897 -1.33E-03
10 OT DIIS 0.15E+00 1.4 0.00000852 -3799.9418896003 -3.14E-04
11 OT DIIS 0.15E+00 1.4 0.00000456 -3799.9420246384 -1.35E-04
12 OT DIIS 0.15E+00 1.4 0.00000298 -3799.9420573615 -3.27E-05
13 OT DIIS 0.15E+00 1.4 0.00000152 -3799.9420743517 -1.70E-05
14 OT DIIS 0.15E+00 1.4 0.00000101 -3799.9420775905 -3.24E-06
15 OT DIIS 0.15E+00 1.4 0.00000072 -3799.9420789410 -1.35E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999134 0.0000000866
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000859
Total charge density g-space grids: 0.0000000859
Overlap energy of the core charge distribution: 0.00001270936803
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.93357672179991
Hartree energy: 4105.54649943040295
Exchange-correlation energy: -928.94808342062788
Total energy: -3799.94207894103511
outer SCF iter = 1 RMS gradient = 0.72E-06 energy = -3799.9420789410
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.942078941035106
MD| ***************************************************************************
MD| Step number 25924
MD| Time [fs] 12962.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.692504 22.714852
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379994207894E+04 -0.380000105184E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00238391 -3794.7471312468 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137322 -3797.7731535262 -3.03E+00
3 OT DIIS 0.15E+00 1.4 0.00053878 -3799.4041470085 -1.63E+00
4 OT DIIS 0.15E+00 1.4 0.00030058 -3799.7364894354 -3.32E-01
5 OT DIIS 0.15E+00 1.4 0.00017568 -3799.8719618761 -1.35E-01
6 OT DIIS 0.15E+00 1.4 0.00009297 -3799.9282419906 -5.63E-02
7 OT DIIS 0.15E+00 1.4 0.00005161 -3799.9434612987 -1.52E-02
8 OT DIIS 0.15E+00 1.4 0.00002717 -3799.9483313034 -4.87E-03
9 OT DIIS 0.15E+00 1.4 0.00001407 -3799.9497132981 -1.38E-03
10 OT DIIS 0.15E+00 1.4 0.00000884 -3799.9500285314 -3.15E-04
11 OT DIIS 0.15E+00 1.4 0.00000490 -3799.9501721809 -1.44E-04
12 OT DIIS 0.15E+00 1.4 0.00000247 -3799.9502204584 -4.83E-05
13 OT DIIS 0.15E+00 1.4 0.00000147 -3799.9502310405 -1.06E-05
14 OT DIIS 0.15E+00 1.4 0.00000101 -3799.9502340490 -3.01E-06
15 OT DIIS 0.15E+00 1.4 0.00000066 -3799.9502355855 -1.54E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001319 -0.0000001319
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001326
Total charge density g-space grids: -0.0000001326
Overlap energy of the core charge distribution: 0.00001109020994
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.86236563638067
Hartree energy: 4107.73382498248702
Exchange-correlation energy: -928.07235291258064
Total energy: -3799.95023558548201
outer SCF iter = 1 RMS gradient = 0.66E-06 energy = -3799.9502355855
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.950235585482005
MD| ***************************************************************************
MD| Step number 25932
MD| Time [fs] 12966.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.566010 22.715019
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379995023559E+04 -0.380000104188E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00239621 -3794.6538544636 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138983 -3797.7164665254 -3.06E+00
3 OT DIIS 0.15E+00 1.4 0.00055080 -3799.4040199456 -1.69E+00
4 OT DIIS 0.15E+00 1.4 0.00030921 -3799.7520315660 -3.48E-01
5 OT DIIS 0.15E+00 1.4 0.00017866 -3799.8972057628 -1.45E-01
6 OT DIIS 0.15E+00 1.4 0.00009190 -3799.9569173179 -5.97E-02
7 OT DIIS 0.15E+00 1.4 0.00005050 -3799.9719393724 -1.50E-02
8 OT DIIS 0.15E+00 1.4 0.00002641 -3799.9766346732 -4.70E-03
9 OT DIIS 0.15E+00 1.4 0.00001375 -3799.9779455355 -1.31E-03
10 OT DIIS 0.15E+00 1.4 0.00000735 -3799.9783023046 -3.57E-04
11 OT DIIS 0.15E+00 1.4 0.00000478 -3799.9783868129 -8.45E-05
12 OT DIIS 0.15E+00 1.4 0.00000256 -3799.9784316598 -4.48E-05
13 OT DIIS 0.15E+00 1.4 0.00000142 -3799.9784441334 -1.25E-05
14 OT DIIS 0.15E+00 1.4 0.00000087 -3799.9784477053 -3.57E-06
*** SCF run converged in 14 steps ***
Electronic density on regular grids: -1780.0000000288 -0.0000000288
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000294
Total charge density g-space grids: -0.0000000294
Overlap energy of the core charge distribution: 0.00001443458650
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.78147861505886
Hartree energy: 4106.32369278550505
Exchange-correlation energy: -928.60954915849425
Total energy: -3799.97844770532129
outer SCF iter = 1 RMS gradient = 0.87E-06 energy = -3799.9784477053
outer SCF loop converged in 1 iterations or 14 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.978447705321287
MD| ***************************************************************************
MD| Step number 25940
MD| Time [fs] 12970.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 22.428697 22.714963
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997844771E+04 -0.380000103747E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00242666 -3794.5872775164 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139889 -3797.7222158019 -3.13E+00
3 OT DIIS 0.15E+00 1.4 0.00055481 -3799.4170747907 -1.69E+00
4 OT DIIS 0.15E+00 1.4 0.00031040 -3799.7699032905 -3.53E-01
5 OT DIIS 0.15E+00 1.4 0.00018089 -3799.9146536889 -1.45E-01
6 OT DIIS 0.15E+00 1.4 0.00009520 -3799.9743605334 -5.97E-02
7 OT DIIS 0.15E+00 1.4 0.00005359 -3799.9901480717 -1.58E-02
8 OT DIIS 0.15E+00 1.4 0.00002854 -3799.9953504351 -5.20E-03
9 OT DIIS 0.15E+00 1.4 0.00001497 -3799.9968650980 -1.51E-03
10 OT DIIS 0.15E+00 1.4 0.00000919 -3799.9972312954 -3.66E-04
11 OT DIIS 0.15E+00 1.4 0.00000521 -3799.9973862974 -1.55E-04
12 OT DIIS 0.15E+00 1.4 0.00000288 -3799.9974400865 -5.38E-05
13 OT DIIS 0.15E+00 1.4 0.00000199 -3799.9974530615 -1.30E-05
14 OT DIIS 0.15E+00 1.4 0.00000133 -3799.9974597496 -6.69E-06
15 OT DIIS 0.15E+00 1.4 0.00000095 -3799.9974627119 -2.96E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000419 -0.0000000419
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000425
Total charge density g-space grids: -0.0000000425
Overlap energy of the core charge distribution: 0.00001488861830
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.34219792182739
Hartree energy: 4105.89835801988920
Exchange-correlation energy: -928.76394916021923
Total energy: -3799.99746271186359
outer SCF iter = 1 RMS gradient = 0.95E-06 energy = -3799.9974627119
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.997462711863591
MD| ***************************************************************************
MD| Step number 25948
MD| Time [fs] 12974.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.464341 22.715109
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999746271E+04 -0.380000103677E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00240674 -3794.6870836174 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138800 -3797.7711769048 -3.08E+00
3 OT DIIS 0.15E+00 1.4 0.00054726 -3799.4416568368 -1.67E+00
4 OT DIIS 0.15E+00 1.4 0.00030707 -3799.7841997399 -3.43E-01
5 OT DIIS 0.15E+00 1.4 0.00018064 -3799.9254059588 -1.41E-01
6 OT DIIS 0.15E+00 1.4 0.00009357 -3799.9865214076 -6.11E-02
7 OT DIIS 0.15E+00 1.4 0.00005131 -3800.0021860047 -1.57E-02
8 OT DIIS 0.15E+00 1.4 0.00002676 -3800.0070408351 -4.85E-03
9 OT DIIS 0.15E+00 1.4 0.00001379 -3800.0083866615 -1.35E-03
10 OT DIIS 0.15E+00 1.4 0.00000870 -3800.0086863806 -3.00E-04
11 OT DIIS 0.15E+00 1.4 0.00000463 -3800.0088286398 -1.42E-04
12 OT DIIS 0.15E+00 1.4 0.00000296 -3800.0088632411 -3.46E-05
13 OT DIIS 0.15E+00 1.4 0.00000160 -3800.0088792952 -1.61E-05
14 OT DIIS 0.15E+00 1.4 0.00000108 -3800.0088827408 -3.45E-06
15 OT DIIS 0.15E+00 1.4 0.00000077 -3800.0088841767 -1.44E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001565 -0.0000001565
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001571
Total charge density g-space grids: -0.0000001571
Overlap energy of the core charge distribution: 0.00001212310732
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.75594942364114
Hartree energy: 4107.75480199651065
Exchange-correlation energy: -928.04556333794540
Total energy: -3800.00888417666374
outer SCF iter = 1 RMS gradient = 0.77E-06 energy = -3800.0088841767
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.008884176663742
MD| ***************************************************************************
MD| Step number 25956
MD| Time [fs] 12978.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.230674 22.715210
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000888418E+04 -0.380000103830E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00241079 -3794.6552186501 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138832 -3797.7476145739 -3.09E+00
3 OT DIIS 0.15E+00 1.4 0.00054864 -3799.4157361079 -1.67E+00
4 OT DIIS 0.15E+00 1.4 0.00030723 -3799.7596354535 -3.44E-01
5 OT DIIS 0.15E+00 1.4 0.00018019 -3799.9009388270 -1.41E-01
6 OT DIIS 0.15E+00 1.4 0.00009385 -3799.9612491153 -6.03E-02
7 OT DIIS 0.15E+00 1.4 0.00005188 -3799.9768857824 -1.56E-02
8 OT DIIS 0.15E+00 1.4 0.00002723 -3799.9818181344 -4.93E-03
9 OT DIIS 0.15E+00 1.4 0.00001428 -3799.9831953593 -1.38E-03
10 OT DIIS 0.15E+00 1.4 0.00000889 -3799.9835251193 -3.30E-04
11 OT DIIS 0.15E+00 1.5 0.00000480 -3799.9836754598 -1.50E-04
12 OT DIIS 0.15E+00 1.4 0.00000310 -3799.9837134401 -3.80E-05
13 OT DIIS 0.15E+00 1.4 0.00000187 -3799.9837302804 -1.68E-05
14 OT DIIS 0.15E+00 1.4 0.00000126 -3799.9837354656 -5.19E-06
15 OT DIIS 0.15E+00 1.4 0.00000092 -3799.9837377053 -2.24E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000777 -0.0000000777
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000783
Total charge density g-space grids: -0.0000000783
Overlap energy of the core charge distribution: 0.00001316881479
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.99472790544542
Hartree energy: 4105.46056115700230
Exchange-correlation energy: -928.96495555454715
Total energy: -3799.98373770526405
outer SCF iter = 1 RMS gradient = 0.92E-06 energy = -3799.9837377053
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.983737705264048
MD| ***************************************************************************
MD| Step number 25964
MD| Time [fs] 12982.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.780132 22.715417
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998373771E+04 -0.380000103493E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243524 -3794.5434366663 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140268 -3797.7013729258 -3.16E+00
3 OT DIIS 0.15E+00 1.4 0.00055025 -3799.4035469448 -1.70E+00
4 OT DIIS 0.15E+00 1.4 0.00030608 -3799.7513573735 -3.48E-01
5 OT DIIS 0.15E+00 1.4 0.00018029 -3799.8910630938 -1.40E-01
6 OT DIIS 0.15E+00 1.4 0.00009488 -3799.9507893727 -5.97E-02
7 OT DIIS 0.15E+00 1.4 0.00005202 -3799.9667597674 -1.60E-02
8 OT DIIS 0.15E+00 1.4 0.00002716 -3799.9717115442 -4.95E-03
9 OT DIIS 0.15E+00 1.4 0.00001390 -3799.9730894832 -1.38E-03
10 OT DIIS 0.15E+00 1.4 0.00000885 -3799.9733898542 -3.00E-04
11 OT DIIS 0.15E+00 1.4 0.00000490 -3799.9735338111 -1.44E-04
12 OT DIIS 0.15E+00 1.4 0.00000249 -3799.9735821553 -4.83E-05
13 OT DIIS 0.15E+00 1.4 0.00000143 -3799.9735934167 -1.13E-05
14 OT DIIS 0.15E+00 1.4 0.00000099 -3799.9735963357 -2.92E-06
*** SCF run converged in 14 steps ***
Electronic density on regular grids: -1779.9999997779 0.0000002221
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000002215
Total charge density g-space grids: 0.0000002215
Overlap energy of the core charge distribution: 0.00001390119994
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.77810883141501
Hartree energy: 4107.05243432777934
Exchange-correlation energy: -928.33006901409226
Total energy: -3799.97359633567703
outer SCF iter = 1 RMS gradient = 0.99E-06 energy = -3799.9735963357
outer SCF loop converged in 1 iterations or 14 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.973596335677030
MD| ***************************************************************************
MD| Step number 25972
MD| Time [fs] 12986.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 21.874271 22.715254
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997359634E+04 -0.380000102960E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243549 -3794.4941202004 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141264 -3797.6583307369 -3.16E+00
3 OT DIIS 0.15E+00 1.4 0.00055723 -3799.4018045147 -1.74E+00
4 OT DIIS 0.15E+00 1.4 0.00031319 -3799.7580822749 -3.56E-01
5 OT DIIS 0.15E+00 1.4 0.00018020 -3799.9086397827 -1.51E-01
6 OT DIIS 0.15E+00 1.4 0.00009315 -3799.9696012381 -6.10E-02
7 OT DIIS 0.15E+00 1.4 0.00005148 -3799.9850272077 -1.54E-02
8 OT DIIS 0.15E+00 1.4 0.00002699 -3799.9898964488 -4.87E-03
9 OT DIIS 0.15E+00 1.4 0.00001403 -3799.9912609972 -1.36E-03
10 OT DIIS 0.15E+00 1.4 0.00000752 -3799.9916296404 -3.69E-04
11 OT DIIS 0.15E+00 1.4 0.00000485 -3799.9917183782 -8.87E-05
12 OT DIIS 0.15E+00 1.4 0.00000256 -3799.9917642439 -4.59E-05
13 OT DIIS 0.15E+00 1.4 0.00000140 -3799.9917764604 -1.22E-05
14 OT DIIS 0.15E+00 1.4 0.00000084 -3799.9917798506 -3.39E-06
*** SCF run converged in 14 steps ***
Electronic density on regular grids: -1779.9999999974 0.0000000026
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000020
Total charge density g-space grids: 0.0000000020
Overlap energy of the core charge distribution: 0.00001368836710
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.96987817159925
Hartree energy: 4106.89606541344983
Exchange-correlation energy: -928.38365274203261
Total energy: -3799.99177985059487
outer SCF iter = 1 RMS gradient = 0.84E-06 energy = -3799.9917798506
outer SCF loop converged in 1 iterations or 14 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.991779850594867
MD| ***************************************************************************
MD| Step number 25980
MD| Time [fs] 12990.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 22.122418 22.715139
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999177985E+04 -0.380000102780E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00240777 -3794.6498261067 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139187 -3797.7402821819 -3.09E+00
3 OT DIIS 0.15E+00 1.4 0.00054914 -3799.4233785760 -1.68E+00
4 OT DIIS 0.15E+00 1.4 0.00030701 -3799.7695226698 -3.46E-01
5 OT DIIS 0.15E+00 1.4 0.00017938 -3799.9108584509 -1.41E-01
6 OT DIIS 0.15E+00 1.4 0.00009477 -3799.9696291459 -5.88E-02
7 OT DIIS 0.15E+00 1.4 0.00005302 -3799.9854114801 -1.58E-02
8 OT DIIS 0.15E+00 1.4 0.00002784 -3799.9905815349 -5.17E-03
9 OT DIIS 0.15E+00 1.4 0.00001433 -3799.9920395171 -1.46E-03
10 OT DIIS 0.15E+00 1.4 0.00000898 -3799.9923644962 -3.25E-04
11 OT DIIS 0.15E+00 1.4 0.00000494 -3799.9925126529 -1.48E-04
12 OT DIIS 0.15E+00 1.4 0.00000261 -3799.9925601113 -4.75E-05
13 OT DIIS 0.15E+00 1.4 0.00000167 -3799.9925709188 -1.08E-05
14 OT DIIS 0.15E+00 1.4 0.00000109 -3799.9925750370 -4.12E-06
15 OT DIIS 0.15E+00 2.8 0.00000077 -3799.9925766448 -1.61E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000002348 -0.0000002348
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000002355
Total charge density g-space grids: -0.0000002355
Overlap energy of the core charge distribution: 0.00001080463562
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.03119707244787
Hartree energy: 4106.13590944549924
Exchange-correlation energy: -928.68560958539479
Total energy: -3799.99257664479046
outer SCF iter = 1 RMS gradient = 0.77E-06 energy = -3799.9925766448
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.992576644790461
MD| ***************************************************************************
MD| Step number 25988
MD| Time [fs] 12994.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.294366 22.715638
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999257664E+04 -0.380000102616E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00236999 -3794.8200705298 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00136900 -3797.8122478707 -2.99E+00
3 OT DIIS 0.15E+00 1.4 0.00053964 -3799.4405186021 -1.63E+00
4 OT DIIS 0.15E+00 1.4 0.00030551 -3799.7730174281 -3.32E-01
5 OT DIIS 0.15E+00 1.4 0.00017706 -3799.9156026581 -1.43E-01
6 OT DIIS 0.15E+00 1.4 0.00009085 -3799.9746414934 -5.90E-02
7 OT DIIS 0.15E+00 1.4 0.00005018 -3799.9892369010 -1.46E-02
8 OT DIIS 0.15E+00 1.4 0.00002639 -3799.9938364114 -4.60E-03
9 OT DIIS 0.15E+00 1.4 0.00001363 -3799.9951441797 -1.31E-03
10 OT DIIS 0.15E+00 1.4 0.00000850 -3799.9954441914 -3.00E-04
11 OT DIIS 0.15E+00 1.4 0.00000457 -3799.9955796755 -1.35E-04
12 OT DIIS 0.15E+00 1.4 0.00000302 -3799.9956124794 -3.28E-05
13 OT DIIS 0.15E+00 1.4 0.00000154 -3799.9956301145 -1.76E-05
14 OT DIIS 0.15E+00 1.4 0.00000103 -3799.9956334988 -3.38E-06
15 OT DIIS 0.15E+00 1.4 0.00000075 -3799.9956349119 -1.41E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001411 -0.0000001411
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001417
Total charge density g-space grids: -0.0000001417
Overlap energy of the core charge distribution: 0.00001135184985
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.98313876545853
Hartree energy: 4107.61516281469267
Exchange-correlation energy: -928.11986346194465
Total energy: -3799.99563491192248
outer SCF iter = 1 RMS gradient = 0.75E-06 energy = -3799.9956349119
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.995634911922480
MD| ***************************************************************************
MD| Step number 25996
MD| Time [fs] 12998.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.719817 22.715833
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999563491E+04 -0.380000102512E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00240752 -3794.6358973105 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139221 -3797.7255526178 -3.09E+00
3 OT DIIS 0.15E+00 1.4 0.00054807 -3799.4105294201 -1.68E+00
4 OT DIIS 0.15E+00 1.4 0.00030701 -3799.7540238610 -3.43E-01
5 OT DIIS 0.15E+00 1.4 0.00017927 -3799.8955217667 -1.41E-01
6 OT DIIS 0.15E+00 1.4 0.00009363 -3799.9547712528 -5.92E-02
7 OT DIIS 0.15E+00 1.4 0.00005200 -3799.9701978581 -1.54E-02
8 OT DIIS 0.15E+00 1.4 0.00002728 -3799.9751212727 -4.92E-03
9 OT DIIS 0.15E+00 1.4 0.00001419 -3799.9765034434 -1.38E-03
10 OT DIIS 0.15E+00 1.4 0.00000884 -3799.9768254195 -3.22E-04
11 OT DIIS 0.15E+00 1.4 0.00000474 -3799.9769719930 -1.47E-04
12 OT DIIS 0.15E+00 1.4 0.00000285 -3799.9770108862 -3.89E-05
13 OT DIIS 0.15E+00 1.4 0.00000178 -3799.9770236921 -1.28E-05
14 OT DIIS 0.15E+00 1.4 0.00000110 -3799.9770284658 -4.77E-06
15 OT DIIS 0.15E+00 1.4 0.00000079 -3799.9770299769 -1.51E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000429 -0.0000000429
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000435
Total charge density g-space grids: -0.0000000435
Overlap energy of the core charge distribution: 0.00001403183327
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.31829332179586
Hartree energy: 4106.68267014747835
Exchange-correlation energy: -928.50392309599852
Total energy: -3799.97702997686883
outer SCF iter = 1 RMS gradient = 0.79E-06 energy = -3799.9770299769
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.977029976868835
MD| ***************************************************************************
MD| Step number 26004
MD| Time [fs] 13002.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.692685 22.716021
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997702998E+04 -0.380000102049E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00248649 -3794.2973425032 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00143454 -3797.5906236763 -3.29E+00
3 OT DIIS 0.15E+00 1.4 0.00056490 -3799.3747626226 -1.78E+00
4 OT DIIS 0.15E+00 1.4 0.00031668 -3799.7398453107 -3.65E-01
5 OT DIIS 0.15E+00 1.4 0.00018801 -3799.8882214110 -1.48E-01
6 OT DIIS 0.15E+00 1.4 0.00009702 -3799.9541335583 -6.59E-02
7 OT DIIS 0.15E+00 1.4 0.00005264 -3799.9708925167 -1.68E-02
8 OT DIIS 0.15E+00 1.4 0.00002738 -3799.9759378334 -5.05E-03
9 OT DIIS 0.15E+00 1.4 0.00001407 -3799.9773308735 -1.39E-03
10 OT DIIS 0.15E+00 1.4 0.00000899 -3799.9776363748 -3.06E-04
11 OT DIIS 0.15E+00 1.4 0.00000489 -3799.9777874137 -1.51E-04
12 OT DIIS 0.15E+00 1.4 0.00000280 -3799.9778316344 -4.42E-05
13 OT DIIS 0.15E+00 1.4 0.00000172 -3799.9778447303 -1.31E-05
14 OT DIIS 0.15E+00 1.4 0.00000119 -3799.9778488408 -4.11E-06
15 OT DIIS 0.15E+00 1.4 0.00000085 -3799.9778507946 -1.95E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000693 -0.0000000693
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000699
Total charge density g-space grids: -0.0000000699
Overlap energy of the core charge distribution: 0.00001171305374
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.36230400178101
Hartree energy: 4106.64227347782162
Exchange-correlation energy: -928.50835560523979
Total energy: -3799.97785079456207
outer SCF iter = 1 RMS gradient = 0.85E-06 energy = -3799.9778507946
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.977850794562073
MD| ***************************************************************************
MD| Step number 26012
MD| Time [fs] 13006.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.125612 22.716293
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997785079E+04 -0.380000101602E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00248139 -3794.2923846561 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00143614 -3797.5752180463 -3.28E+00
3 OT DIIS 0.15E+00 1.4 0.00056619 -3799.3712076576 -1.80E+00
4 OT DIIS 0.15E+00 1.4 0.00031698 -3799.7392184838 -3.68E-01
5 OT DIIS 0.15E+00 1.4 0.00018236 -3799.8928367716 -1.54E-01
6 OT DIIS 0.15E+00 1.4 0.00009508 -3799.9543246832 -6.15E-02
7 OT DIIS 0.15E+00 1.4 0.00005327 -3799.9701357350 -1.58E-02
8 OT DIIS 0.15E+00 1.4 0.00002820 -3799.9752839060 -5.15E-03
9 OT DIIS 0.15E+00 1.4 0.00001481 -3799.9767584296 -1.47E-03
10 OT DIIS 0.15E+00 1.4 0.00000908 -3799.9771180549 -3.60E-04
11 OT DIIS 0.15E+00 1.4 0.00000479 -3799.9772747262 -1.57E-04
12 OT DIIS 0.15E+00 1.4 0.00000308 -3799.9773112213 -3.65E-05
13 OT DIIS 0.15E+00 1.4 0.00000188 -3799.9773268451 -1.56E-05
14 OT DIIS 0.15E+00 1.4 0.00000115 -3799.9773322917 -5.45E-06
15 OT DIIS 0.15E+00 1.4 0.00000081 -3799.9773339899 -1.70E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000691 -0.0000000691
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000698
Total charge density g-space grids: -0.0000000698
Overlap energy of the core charge distribution: 0.00001044877294
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.46610147711726
Hartree energy: 4107.26940101740456
Exchange-correlation energy: -928.23876255120376
Total energy: -3799.97733398988657
outer SCF iter = 1 RMS gradient = 0.81E-06 energy = -3799.9773339899
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.977333989886574
MD| ***************************************************************************
MD| Step number 26020
MD| Time [fs] 13010.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.585459 22.716461
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997733399E+04 -0.380000101146E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00239060 -3794.6852360154 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138298 -3797.7316395996 -3.05E+00
3 OT DIIS 0.15E+00 1.4 0.00054594 -3799.3962442760 -1.66E+00
4 OT DIIS 0.15E+00 1.4 0.00030550 -3799.7382047553 -3.42E-01
5 OT DIIS 0.15E+00 1.4 0.00017592 -3799.8800737572 -1.42E-01
6 OT DIIS 0.15E+00 1.4 0.00009155 -3799.9371817619 -5.71E-02
7 OT DIIS 0.15E+00 1.4 0.00005101 -3799.9518636310 -1.47E-02
8 OT DIIS 0.15E+00 1.4 0.00002680 -3799.9566186485 -4.76E-03
9 OT DIIS 0.15E+00 1.4 0.00001382 -3799.9579671393 -1.35E-03
10 OT DIIS 0.15E+00 1.4 0.00000868 -3799.9582695500 -3.02E-04
11 OT DIIS 0.15E+00 1.4 0.00000461 -3799.9584117922 -1.42E-04
12 OT DIIS 0.15E+00 1.4 0.00000295 -3799.9584462584 -3.45E-05
13 OT DIIS 0.15E+00 1.4 0.00000174 -3799.9584610983 -1.48E-05
14 OT DIIS 0.15E+00 1.4 0.00000113 -3799.9584654689 -4.37E-06
15 OT DIIS 0.15E+00 1.4 0.00000081 -3799.9584670395 -1.57E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000464 -0.0000000464
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000470
Total charge density g-space grids: -0.0000000470
Overlap energy of the core charge distribution: 0.00001176267222
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.07658412757200
Hartree energy: 4106.11373303349410
Exchange-correlation energy: -928.67471158123749
Total energy: -3799.95846703947882
outer SCF iter = 1 RMS gradient = 0.81E-06 energy = -3799.9584670395
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.958467039478819
MD| ***************************************************************************
MD| Step number 26028
MD| Time [fs] 13014.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.665712 22.716643
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379995846704E+04 -0.380000100328E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00232011 -3795.0176894906 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00134150 -3797.8869131108 -2.87E+00
3 OT DIIS 0.15E+00 1.4 0.00052785 -3799.4519499661 -1.57E+00
4 OT DIIS 0.15E+00 1.4 0.00029693 -3799.7712957014 -3.19E-01
5 OT DIIS 0.15E+00 1.4 0.00017130 -3799.9062947510 -1.35E-01
6 OT DIIS 0.15E+00 1.4 0.00008867 -3799.9610215212 -5.47E-02
7 OT DIIS 0.15E+00 1.4 0.00004930 -3799.9748177670 -1.38E-02
8 OT DIIS 0.15E+00 1.4 0.00002600 -3799.9792325958 -4.41E-03
9 OT DIIS 0.15E+00 1.4 0.00001342 -3799.9804978307 -1.27E-03
10 OT DIIS 0.15E+00 1.4 0.00000846 -3799.9807819816 -2.84E-04
11 OT DIIS 0.15E+00 1.4 0.00000451 -3799.9809167549 -1.35E-04
12 OT DIIS 0.15E+00 1.4 0.00000279 -3799.9809509865 -3.42E-05
13 OT DIIS 0.15E+00 1.4 0.00000171 -3799.9809637464 -1.28E-05
14 OT DIIS 0.15E+00 1.4 0.00000111 -3799.9809680035 -4.26E-06
15 OT DIIS 0.15E+00 1.4 0.00000081 -3799.9809695702 -1.57E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001433 -0.0000001433
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001439
Total charge density g-space grids: -0.0000001439
Overlap energy of the core charge distribution: 0.00001432124757
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.31250559603268
Hartree energy: 4106.65201704701485
Exchange-correlation energy: -928.47142215250710
Total energy: -3799.98096957019061
outer SCF iter = 1 RMS gradient = 0.81E-06 energy = -3799.9809695702
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.980969570190609
MD| ***************************************************************************
MD| Step number 26036
MD| Time [fs] 13018.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.211210 22.716738
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998096957E+04 -0.380000099943E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00237159 -3794.7966282432 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137262 -3797.7961329638 -3.00E+00
3 OT DIIS 0.15E+00 1.4 0.00053919 -3799.4362858644 -1.64E+00
4 OT DIIS 0.15E+00 1.4 0.00030193 -3799.7698659901 -3.34E-01
5 OT DIIS 0.15E+00 1.4 0.00017518 -3799.9082342161 -1.38E-01
6 OT DIIS 0.15E+00 1.4 0.00009170 -3799.9649325123 -5.67E-02
7 OT DIIS 0.15E+00 1.4 0.00005074 -3799.9797852040 -1.49E-02
8 OT DIIS 0.15E+00 1.4 0.00002664 -3799.9844803380 -4.70E-03
9 OT DIIS 0.15E+00 1.4 0.00001383 -3799.9858073206 -1.33E-03
10 OT DIIS 0.15E+00 1.4 0.00000873 -3799.9861101052 -3.03E-04
11 OT DIIS 0.15E+00 1.4 0.00000467 -3799.9862537168 -1.44E-04
12 OT DIIS 0.15E+00 1.4 0.00000277 -3799.9862922329 -3.85E-05
13 OT DIIS 0.15E+00 1.4 0.00000175 -3799.9863044339 -1.22E-05
14 OT DIIS 0.15E+00 1.4 0.00000113 -3799.9863089418 -4.51E-06
15 OT DIIS 0.15E+00 1.4 0.00000082 -3799.9863105727 -1.63E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000289 -0.0000000289
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000294
Total charge density g-space grids: -0.0000000294
Overlap energy of the core charge distribution: 0.00001296584234
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.41658117563111
Hartree energy: 4106.59415660712875
Exchange-correlation energy: -928.52297693934645
Total energy: -3799.98631057272269
outer SCF iter = 1 RMS gradient = 0.82E-06 energy = -3799.9863105727
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.986310572722687
MD| ***************************************************************************
MD| Step number 26044
MD| Time [fs] 13022.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.443204 22.717069
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998631057E+04 -0.380000099662E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243818 -3794.4945211056 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141064 -3797.6643867422 -3.17E+00
3 OT DIIS 0.15E+00 1.4 0.00055366 -3799.3959532473 -1.73E+00
4 OT DIIS 0.15E+00 1.4 0.00031094 -3799.7471258627 -3.51E-01
5 OT DIIS 0.15E+00 1.4 0.00018152 -3799.8932215012 -1.46E-01
6 OT DIIS 0.15E+00 1.4 0.00009359 -3799.9548440542 -6.16E-02
7 OT DIIS 0.15E+00 1.4 0.00005127 -3799.9703516358 -1.55E-02
8 OT DIIS 0.15E+00 1.4 0.00002693 -3799.9751219616 -4.77E-03
9 OT DIIS 0.15E+00 1.4 0.00001401 -3799.9764733230 -1.35E-03
10 OT DIIS 0.15E+00 1.4 0.00000889 -3799.9767834540 -3.10E-04
11 OT DIIS 0.15E+00 1.4 0.00000479 -3799.9769342102 -1.51E-04
12 OT DIIS 0.15E+00 1.4 0.00000310 -3799.9769719281 -3.77E-05
13 OT DIIS 0.15E+00 1.4 0.00000183 -3799.9769892285 -1.73E-05
14 OT DIIS 0.15E+00 1.4 0.00000127 -3799.9769941669 -4.94E-06
15 OT DIIS 0.15E+00 1.4 0.00000095 -3799.9769963980 -2.23E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998894 0.0000001106
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001100
Total charge density g-space grids: 0.0000001100
Overlap energy of the core charge distribution: 0.00001143505417
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.67775317560609
Hartree energy: 4106.41054287909174
Exchange-correlation energy: -928.59121950575673
Total energy: -3799.97699639798202
outer SCF iter = 1 RMS gradient = 0.95E-06 energy = -3799.9769963980
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.976996397982020
MD| ***************************************************************************
MD| Step number 26052
MD| Time [fs] 13026.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.672541 22.717252
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997699640E+04 -0.380000099202E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00244636 -3794.4708823039 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141479 -3797.6621967457 -3.19E+00
3 OT DIIS 0.15E+00 1.4 0.00055321 -3799.4014744187 -1.74E+00
4 OT DIIS 0.15E+00 1.4 0.00031056 -3799.7505052539 -3.49E-01
5 OT DIIS 0.15E+00 1.4 0.00018287 -3799.8942544620 -1.44E-01
6 OT DIIS 0.15E+00 1.4 0.00009557 -3799.9559838126 -6.17E-02
7 OT DIIS 0.15E+00 1.4 0.00005271 -3799.9721811127 -1.62E-02
8 OT DIIS 0.15E+00 1.4 0.00002753 -3799.9772756773 -5.09E-03
9 OT DIIS 0.15E+00 1.4 0.00001420 -3799.9786965844 -1.42E-03
10 OT DIIS 0.15E+00 1.4 0.00000901 -3799.9790129083 -3.16E-04
11 OT DIIS 0.15E+00 1.4 0.00000485 -3799.9791651861 -1.52E-04
12 OT DIIS 0.15E+00 1.4 0.00000277 -3799.9792082347 -4.30E-05
13 OT DIIS 0.15E+00 1.4 0.00000173 -3799.9792205626 -1.23E-05
14 OT DIIS 0.15E+00 1.4 0.00000114 -3799.9792248349 -4.27E-06
15 OT DIIS 0.15E+00 1.4 0.00000081 -3799.9792264854 -1.65E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999581 0.0000000419
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000413
Total charge density g-space grids: 0.0000000413
Overlap energy of the core charge distribution: 0.00001286251818
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.88323598281477
Hartree energy: 4106.96594535533404
Exchange-correlation energy: -928.35433630406737
Total energy: -3799.97922648537860
outer SCF iter = 1 RMS gradient = 0.81E-06 energy = -3799.9792264854
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.979226485378604
MD| ***************************************************************************
MD| Step number 26060
MD| Time [fs] 13030.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.607834 22.717422
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997922649E+04 -0.380000098786E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243195 -3794.4977668635 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140601 -3797.6495839903 -3.15E+00
3 OT DIIS 0.15E+00 1.4 0.00055397 -3799.3682344858 -1.72E+00
4 OT DIIS 0.15E+00 1.4 0.00031196 -3799.7187160394 -3.50E-01
5 OT DIIS 0.15E+00 1.4 0.00018046 -3799.8667016035 -1.48E-01
6 OT DIIS 0.15E+00 1.4 0.00009316 -3799.9274183264 -6.07E-02
7 OT DIIS 0.15E+00 1.4 0.00005166 -3799.9427233577 -1.53E-02
8 OT DIIS 0.15E+00 1.4 0.00002722 -3799.9476100593 -4.89E-03
9 OT DIIS 0.15E+00 1.4 0.00001415 -3799.9490074950 -1.40E-03
10 OT DIIS 0.15E+00 1.4 0.00000887 -3799.9493305895 -3.23E-04
11 OT DIIS 0.15E+00 1.4 0.00000478 -3799.9494800619 -1.49E-04
12 OT DIIS 0.15E+00 1.4 0.00000317 -3799.9495164460 -3.64E-05
13 OT DIIS 0.15E+00 1.4 0.00000172 -3799.9495355606 -1.91E-05
14 OT DIIS 0.15E+00 1.4 0.00000116 -3799.9495399080 -4.35E-06
15 OT DIIS 0.15E+00 1.4 0.00000085 -3799.9495417208 -1.81E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001240 -0.0000001240
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001247
Total charge density g-space grids: -0.0000001247
Overlap energy of the core charge distribution: 0.00001419713668
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.96756041096160
Hartree energy: 4106.20276719848698
Exchange-correlation energy: -928.64579914540764
Total energy: -3799.94954172080134
outer SCF iter = 1 RMS gradient = 0.85E-06 energy = -3799.9495417208
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.949541720801335
MD| ***************************************************************************
MD| Step number 26068
MD| Time [fs] 13034.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.497270 22.717571
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379994954172E+04 -0.380000097805E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243042 -3794.5293023507 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140154 -3797.6747883258 -3.15E+00
3 OT DIIS 0.15E+00 1.4 0.00055076 -3799.3763021899 -1.70E+00
4 OT DIIS 0.15E+00 1.4 0.00030849 -3799.7224118590 -3.46E-01
5 OT DIIS 0.15E+00 1.4 0.00017911 -3799.8658546619 -1.43E-01
6 OT DIIS 0.15E+00 1.4 0.00009389 -3799.9246484517 -5.88E-02
7 OT DIIS 0.15E+00 1.4 0.00005210 -3799.9401471486 -1.55E-02
8 OT DIIS 0.15E+00 1.4 0.00002731 -3799.9450963318 -4.95E-03
9 OT DIIS 0.15E+00 1.4 0.00001418 -3799.9464878616 -1.39E-03
10 OT DIIS 0.15E+00 1.4 0.00000889 -3799.9468076535 -3.20E-04
11 OT DIIS 0.15E+00 1.4 0.00000483 -3799.9469551661 -1.48E-04
12 OT DIIS 0.15E+00 1.4 0.00000275 -3799.9469979488 -4.28E-05
13 OT DIIS 0.15E+00 1.4 0.00000177 -3799.9470098058 -1.19E-05
14 OT DIIS 0.15E+00 1.4 0.00000112 -3799.9470145337 -4.73E-06
15 OT DIIS 0.15E+00 1.4 0.00000081 -3799.9470161430 -1.61E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000036 -0.0000000036
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000042
Total charge density g-space grids: -0.0000000042
Overlap energy of the core charge distribution: 0.00001082689697
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.04426699659143
Hartree energy: 4106.88377136920462
Exchange-correlation energy: -928.40098095367762
Total energy: -3799.94701614296173
outer SCF iter = 1 RMS gradient = 0.81E-06 energy = -3799.9470161430
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.947016142961729
MD| ***************************************************************************
MD| Step number 26076
MD| Time [fs] 13038.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.268786 22.717866
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379994701614E+04 -0.380000096777E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00245409 -3794.4260146495 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141724 -3797.6350958277 -3.21E+00
3 OT DIIS 0.15E+00 1.4 0.00055571 -3799.3788330303 -1.74E+00
4 OT DIIS 0.15E+00 1.4 0.00031078 -3799.7320244317 -3.53E-01
5 OT DIIS 0.15E+00 1.4 0.00018114 -3799.8773257228 -1.45E-01
6 OT DIIS 0.15E+00 1.4 0.00009496 -3799.9377577267 -6.04E-02
7 OT DIIS 0.15E+00 1.4 0.00005223 -3799.9537413993 -1.60E-02
8 OT DIIS 0.15E+00 1.4 0.00002714 -3799.9587322375 -4.99E-03
9 OT DIIS 0.15E+00 1.4 0.00001410 -3799.9601006114 -1.37E-03
10 OT DIIS 0.15E+00 1.4 0.00000891 -3799.9604146175 -3.14E-04
11 OT DIIS 0.15E+00 1.4 0.00000479 -3799.9605647666 -1.50E-04
12 OT DIIS 0.15E+00 1.4 0.00000291 -3799.9606045922 -3.98E-05
13 OT DIIS 0.15E+00 1.4 0.00000178 -3799.9606186678 -1.41E-05
14 OT DIIS 0.15E+00 1.4 0.00000117 -3799.9606232079 -4.54E-06
15 OT DIIS 0.15E+00 1.4 0.00000084 -3799.9606249108 -1.70E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001390 -0.0000001390
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001396
Total charge density g-space grids: -0.0000001396
Overlap energy of the core charge distribution: 0.00001094076543
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.52072547950456
Hartree energy: 4106.55240140623482
Exchange-correlation energy: -928.55967835531078
Total energy: -3799.96062491078555
outer SCF iter = 1 RMS gradient = 0.84E-06 energy = -3799.9606249108
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.960624910785555
MD| ***************************************************************************
MD| Step number 26084
MD| Time [fs] 13042.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.549584 22.718025
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379996062491E+04 -0.380000096009E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00244218 -3794.4906226737 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141373 -3797.6712665885 -3.18E+00
3 OT DIIS 0.15E+00 1.4 0.00055488 -3799.4116854601 -1.74E+00
4 OT DIIS 0.15E+00 1.4 0.00031047 -3799.7645978693 -3.53E-01
5 OT DIIS 0.15E+00 1.4 0.00017873 -3799.9118615672 -1.47E-01
6 OT DIIS 0.15E+00 1.4 0.00009267 -3799.9711951981 -5.93E-02
7 OT DIIS 0.15E+00 1.4 0.00005164 -3799.9862403819 -1.50E-02
8 OT DIIS 0.15E+00 1.4 0.00002741 -3799.9910717680 -4.83E-03
9 OT DIIS 0.15E+00 1.4 0.00001430 -3799.9924721552 -1.40E-03
10 OT DIIS 0.15E+00 1.4 0.00000892 -3799.9928021472 -3.30E-04
11 OT DIIS 0.15E+00 1.4 0.00000477 -3799.9929529674 -1.51E-04
12 OT DIIS 0.15E+00 1.4 0.00000302 -3799.9929906843 -3.77E-05
13 OT DIIS 0.15E+00 1.4 0.00000188 -3799.9930056676 -1.50E-05
14 OT DIIS 0.15E+00 1.4 0.00000120 -3799.9930109825 -5.31E-06
15 OT DIIS 0.15E+00 1.4 0.00000086 -3799.9930128722 -1.89E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000803 -0.0000000803
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000809
Total charge density g-space grids: -0.0000000809
Overlap energy of the core charge distribution: 0.00001301702180
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.07092310801454
Hartree energy: 4106.83488150040466
Exchange-correlation energy: -928.42474611565831
Total energy: -3799.99301287219623
outer SCF iter = 1 RMS gradient = 0.86E-06 energy = -3799.9930128722
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.993012872196232
MD| ***************************************************************************
MD| Step number 26092
MD| Time [fs] 13046.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.701464 22.718211
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999301287E+04 -0.380000095858E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00238359 -3794.7507769788 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137910 -3797.7801438215 -3.03E+00
3 OT DIIS 0.15E+00 1.4 0.00054210 -3799.4348486705 -1.65E+00
4 OT DIIS 0.15E+00 1.4 0.00030494 -3799.7709903547 -3.36E-01
5 OT DIIS 0.15E+00 1.4 0.00017795 -3799.9111794848 -1.40E-01
6 OT DIIS 0.15E+00 1.4 0.00009247 -3799.9700247239 -5.88E-02
7 OT DIIS 0.15E+00 1.4 0.00005104 -3799.9851494647 -1.51E-02
8 OT DIIS 0.15E+00 1.4 0.00002681 -3799.9899147905 -4.77E-03
9 OT DIIS 0.15E+00 1.4 0.00001390 -3799.9912638056 -1.35E-03
10 OT DIIS 0.15E+00 1.4 0.00000879 -3799.9915700821 -3.06E-04
11 OT DIIS 0.15E+00 1.4 0.00000469 -3799.9917168024 -1.47E-04
12 OT DIIS 0.15E+00 1.4 0.00000288 -3799.9917542786 -3.75E-05
13 OT DIIS 0.15E+00 1.4 0.00000175 -3799.9917681652 -1.39E-05
14 OT DIIS 0.15E+00 1.4 0.00000116 -3799.9917724853 -4.32E-06
15 OT DIIS 0.15E+00 1.4 0.00000084 -3799.9917742141 -1.73E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999206 0.0000000794
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000788
Total charge density g-space grids: 0.0000000788
Overlap energy of the core charge distribution: 0.00001499752446
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.15559957197274
Hartree energy: 4106.74705567710225
Exchange-correlation energy: -928.42036007867864
Total energy: -3799.99177421405784
outer SCF iter = 1 RMS gradient = 0.84E-06 energy = -3799.9917742141
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.991774214057841
MD| ***************************************************************************
MD| Step number 26100
MD| Time [fs] 13050.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.316514 22.718325
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999177421E+04 -0.380000095684E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00234810 -3794.8697768511 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00135763 -3797.8086139196 -2.94E+00
3 OT DIIS 0.15E+00 1.4 0.00053469 -3799.4111632132 -1.60E+00
4 OT DIIS 0.15E+00 1.4 0.00030014 -3799.7386223310 -3.27E-01
5 OT DIIS 0.15E+00 1.4 0.00017316 -3799.8756214466 -1.37E-01
6 OT DIIS 0.15E+00 1.4 0.00009011 -3799.9310732409 -5.55E-02
7 OT DIIS 0.15E+00 1.4 0.00005016 -3799.9453178266 -1.42E-02
8 OT DIIS 0.15E+00 1.4 0.00002657 -3799.9499063061 -4.59E-03
9 OT DIIS 0.15E+00 1.4 0.00001379 -3799.9512317868 -1.33E-03
10 OT DIIS 0.15E+00 1.4 0.00000859 -3799.9515375078 -3.06E-04
11 OT DIIS 0.15E+00 1.4 0.00000461 -3799.9516758858 -1.38E-04
12 OT DIIS 0.15E+00 1.4 0.00000278 -3799.9517127402 -3.69E-05
13 OT DIIS 0.15E+00 1.4 0.00000173 -3799.9517250307 -1.23E-05
14 OT DIIS 0.15E+00 1.4 0.00000112 -3799.9517293433 -4.31E-06
15 OT DIIS 0.15E+00 1.4 0.00000078 -3799.9517309546 -1.61E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999462 0.0000000538
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000532
Total charge density g-space grids: 0.0000000532
Overlap energy of the core charge distribution: 0.00001294717732
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.33190622641996
Hartree energy: 4105.91583591489052
Exchange-correlation energy: -928.72540166108593
Total energy: -3799.95173095457631
outer SCF iter = 1 RMS gradient = 0.78E-06 energy = -3799.9517309546
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.951730954576306
MD| ***************************************************************************
MD| Step number 26108
MD| Time [fs] 13054.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.838621 22.718726
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379995173095E+04 -0.380000094752E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00242854 -3794.5338859912 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140135 -3797.6751219017 -3.14E+00
3 OT DIIS 0.15E+00 1.4 0.00055145 -3799.3780677999 -1.70E+00
4 OT DIIS 0.15E+00 1.4 0.00030875 -3799.7256461496 -3.48E-01
5 OT DIIS 0.15E+00 1.4 0.00018044 -3799.8688273306 -1.43E-01
6 OT DIIS 0.15E+00 1.4 0.00009418 -3799.9290782623 -6.03E-02
7 OT DIIS 0.15E+00 1.4 0.00005189 -3799.9448278149 -1.57E-02
8 OT DIIS 0.15E+00 1.4 0.00002720 -3799.9497618159 -4.93E-03
9 OT DIIS 0.15E+00 1.4 0.00001407 -3799.9511471023 -1.39E-03
10 OT DIIS 0.15E+00 1.4 0.00000889 -3799.9514596460 -3.13E-04
11 OT DIIS 0.15E+00 1.4 0.00000480 -3799.9516084764 -1.49E-04
12 OT DIIS 0.15E+00 1.4 0.00000296 -3799.9516480538 -3.96E-05
13 OT DIIS 0.15E+00 1.4 0.00000179 -3799.9516628037 -1.47E-05
14 OT DIIS 0.15E+00 1.4 0.00000119 -3799.9516674395 -4.64E-06
15 OT DIIS 0.15E+00 1.4 0.00000086 -3799.9516692474 -1.81E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999936 0.0000000064
Core density on regular grids: 1779.9999999993 -0.0000000007
Total charge density on r-space grids: 0.0000000058
Total charge density g-space grids: 0.0000000058
Overlap energy of the core charge distribution: 0.00001197696210
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.85549728916612
Hartree energy: 4106.98929240600501
Exchange-correlation energy: -928.32238653758577
Total energy: -3799.95166924742989
outer SCF iter = 1 RMS gradient = 0.86E-06 energy = -3799.9516692474
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.951669247429891
MD| ***************************************************************************
MD| Step number 26116
MD| Time [fs] 13058.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.465232 22.718867
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379995166925E+04 -0.380000093820E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00254441 -3794.0457204121 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00146899 -3797.4940238307 -3.45E+00
3 OT DIIS 0.15E+00 1.4 0.00058061 -3799.3673654064 -1.87E+00
4 OT DIIS 0.15E+00 1.4 0.00032460 -3799.7535206829 -3.86E-01
5 OT DIIS 0.15E+00 1.4 0.00019072 -3799.9110815692 -1.58E-01
6 OT DIIS 0.15E+00 1.4 0.00009959 -3799.9784718500 -6.74E-02
7 OT DIIS 0.15E+00 1.4 0.00005472 -3799.9961134254 -1.76E-02
8 OT DIIS 0.15E+00 1.4 0.00002854 -3800.0015788431 -5.47E-03
9 OT DIIS 0.15E+00 1.4 0.00001501 -3800.0030759532 -1.50E-03
10 OT DIIS 0.15E+00 1.4 0.00000927 -3800.0034419701 -3.66E-04
11 OT DIIS 0.15E+00 1.4 0.00000493 -3800.0036049963 -1.63E-04
12 OT DIIS 0.15E+00 1.4 0.00000315 -3800.0036442644 -3.93E-05
13 OT DIIS 0.15E+00 1.4 0.00000182 -3800.0036615301 -1.73E-05
14 OT DIIS 0.15E+00 1.4 0.00000119 -3800.0036661943 -4.66E-06
15 OT DIIS 0.15E+00 1.4 0.00000083 -3800.0036679930 -1.80E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999009 0.0000000991
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000985
Total charge density g-space grids: 0.0000000985
Overlap energy of the core charge distribution: 0.00001534942987
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.51231117493535
Hartree energy: 4105.79488742817921
Exchange-correlation energy: -928.83679756359652
Total energy: -3800.00366799303083
outer SCF iter = 1 RMS gradient = 0.83E-06 energy = -3800.0036679930
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.003667993030831
MD| ***************************************************************************
MD| Step number 26124
MD| Time [fs] 13062.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.681698 22.719049
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000366799E+04 -0.380000093872E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00251663 -3794.1794116062 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00145431 -3797.5556401320 -3.38E+00
3 OT DIIS 0.15E+00 1.4 0.00057331 -3799.3918082625 -1.84E+00
4 OT DIIS 0.15E+00 1.4 0.00031817 -3799.7687879115 -3.77E-01
5 OT DIIS 0.15E+00 1.4 0.00018949 -3799.9169185963 -1.48E-01
6 OT DIIS 0.15E+00 1.4 0.00010065 -3799.9820614672 -6.51E-02
7 OT DIIS 0.15E+00 1.4 0.00005543 -3800.0000578723 -1.80E-02
8 OT DIIS 0.15E+00 1.4 0.00002899 -3800.0056868508 -5.63E-03
9 OT DIIS 0.15E+00 1.4 0.00001514 -3800.0072437092 -1.56E-03
10 OT DIIS 0.15E+00 1.4 0.00000942 -3800.0076104873 -3.67E-04
11 OT DIIS 0.15E+00 1.4 0.00000522 -3800.0077741400 -1.64E-04
12 OT DIIS 0.15E+00 1.4 0.00000278 -3800.0078273370 -5.32E-05
13 OT DIIS 0.15E+00 1.4 0.00000177 -3800.0078400086 -1.27E-05
14 OT DIIS 0.15E+00 1.4 0.00000117 -3800.0078447465 -4.74E-06
15 OT DIIS 0.15E+00 1.4 0.00000082 -3800.0078466840 -1.94E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999096 0.0000000904
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000898
Total charge density g-space grids: 0.0000000898
Overlap energy of the core charge distribution: 0.00001296697764
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.19861297460102
Hartree energy: 4107.46529396257574
Exchange-correlation energy: -928.19768220616902
Total energy: -3800.00784668399319
outer SCF iter = 1 RMS gradient = 0.82E-06 energy = -3800.0078466840
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.007846683993193
MD| ***************************************************************************
MD| Step number 26132
MD| Time [fs] 13066.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.541908 22.719204
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000784668E+04 -0.380000094002E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00235237 -3794.8436828011 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00136817 -3797.7994872840 -2.96E+00
3 OT DIIS 0.15E+00 1.4 0.00053968 -3799.4398618222 -1.64E+00
4 OT DIIS 0.15E+00 1.4 0.00030321 -3799.7755920411 -3.36E-01
5 OT DIIS 0.15E+00 1.4 0.00017278 -3799.9179311235 -1.42E-01
6 OT DIIS 0.15E+00 1.4 0.00008923 -3799.9735815866 -5.57E-02
7 OT DIIS 0.15E+00 1.4 0.00004935 -3799.9875839578 -1.40E-02
8 OT DIIS 0.15E+00 1.4 0.00002589 -3799.9920079671 -4.42E-03
9 OT DIIS 0.15E+00 1.4 0.00001358 -3799.9932530197 -1.25E-03
10 OT DIIS 0.15E+00 1.4 0.00000818 -3799.9935653753 -3.12E-04
11 OT DIIS 0.15E+00 1.4 0.00000451 -3799.9936891075 -1.24E-04
12 OT DIIS 0.15E+00 1.4 0.00000297 -3799.9937217916 -3.27E-05
13 OT DIIS 0.15E+00 1.4 0.00000150 -3799.9937390821 -1.73E-05
14 OT DIIS 0.15E+00 1.4 0.00000099 -3799.9937424953 -3.41E-06
*** SCF run converged in 14 steps ***
Electronic density on regular grids: -1780.0000000119 -0.0000000119
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000125
Total charge density g-space grids: -0.0000000125
Overlap energy of the core charge distribution: 0.00001119841359
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.28986914743791
Hartree energy: 4106.68301700573465
Exchange-correlation energy: -928.49255546493964
Total energy: -3799.99374249533139
outer SCF iter = 1 RMS gradient = 0.99E-06 energy = -3799.9937424953
outer SCF loop converged in 1 iterations or 14 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.993742495331389
MD| ***************************************************************************
MD| Step number 26140
MD| Time [fs] 13070.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 22.004233 22.719070
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999374250E+04 -0.380000093867E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00235989 -3794.8479664277 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00136412 -3797.8162811388 -2.97E+00
3 OT DIIS 0.15E+00 1.4 0.00053744 -3799.4330876357 -1.62E+00
4 OT DIIS 0.15E+00 1.4 0.00030206 -3799.7632252398 -3.30E-01
5 OT DIIS 0.15E+00 1.4 0.00017536 -3799.9009554394 -1.38E-01
6 OT DIIS 0.15E+00 1.4 0.00009164 -3799.9573954599 -5.64E-02
7 OT DIIS 0.15E+00 1.4 0.00005140 -3799.9720057698 -1.46E-02
8 OT DIIS 0.15E+00 1.4 0.00002721 -3799.9767976625 -4.79E-03
9 OT DIIS 0.15E+00 1.4 0.00001411 -3799.9781791216 -1.38E-03
10 OT DIIS 0.15E+00 1.4 0.00000874 -3799.9785000872 -3.21E-04
11 OT DIIS 0.15E+00 1.4 0.00000477 -3799.9786411680 -1.41E-04
12 OT DIIS 0.15E+00 1.4 0.00000271 -3799.9786829122 -4.17E-05
13 OT DIIS 0.15E+00 1.4 0.00000177 -3799.9786942455 -1.13E-05
14 OT DIIS 0.15E+00 1.4 0.00000111 -3799.9786991633 -4.92E-06
15 OT DIIS 0.15E+00 1.4 0.00000078 -3799.9787008399 -1.68E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000727 -0.0000000727
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000733
Total charge density g-space grids: -0.0000000733
Overlap energy of the core charge distribution: 0.00001225248381
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.05981134704371
Hartree energy: 4106.12217437247818
Exchange-correlation energy: -928.68661442988355
Total energy: -3799.97870083985617
outer SCF iter = 1 RMS gradient = 0.78E-06 energy = -3799.9787008399
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.978700839856174
MD| ***************************************************************************
MD| Step number 26148
MD| Time [fs] 13074.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.613368 22.719238
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997870084E+04 -0.380000093449E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00250980 -3794.1617458272 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00145421 -3797.5217200093 -3.36E+00
3 OT DIIS 0.15E+00 1.4 0.00057430 -3799.3652894631 -1.84E+00
4 OT DIIS 0.15E+00 1.4 0.00032162 -3799.7439604211 -3.79E-01
5 OT DIIS 0.15E+00 1.4 0.00018829 -3799.8998019437 -1.56E-01
6 OT DIIS 0.15E+00 1.4 0.00009877 -3799.9656901019 -6.59E-02
7 OT DIIS 0.15E+00 1.4 0.00005460 -3799.9831579740 -1.75E-02
8 OT DIIS 0.15E+00 1.4 0.00002852 -3799.9886815706 -5.52E-03
9 OT DIIS 0.15E+00 1.4 0.00001475 -3799.9902129650 -1.53E-03
10 OT DIIS 0.15E+00 1.4 0.00000934 -3799.9905568204 -3.44E-04
11 OT DIIS 0.15E+00 1.4 0.00000496 -3799.9907227280 -1.66E-04
12 OT DIIS 0.15E+00 1.4 0.00000320 -3799.9907625296 -3.98E-05
13 OT DIIS 0.15E+00 3.8 0.00000182 -3799.9907809717 -1.84E-05
14 OT DIIS 0.15E+00 7.7 0.00000122 -3799.9907857670 -4.80E-06
15 OT DIIS 0.15E+00 1.6 0.00000090 -3799.9907876952 -1.93E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000867 -0.0000000867
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000873
Total charge density g-space grids: -0.0000000873
Overlap energy of the core charge distribution: 0.00001290638634
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.53897780232273
Hartree energy: 4107.92292340793756
Exchange-correlation energy: -927.97861742991154
Total energy: -3799.99078769524294
outer SCF iter = 1 RMS gradient = 0.90E-06 energy = -3799.9907876952
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.990787695242943
MD| ***************************************************************************
MD| Step number 26156
MD| Time [fs] 13078.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 32.419517 22.721058
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999078770E+04 -0.380000093258E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00256121 -3793.9955256224 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00147720 -3797.4870386797 -3.49E+00
3 OT DIIS 0.15E+00 1.4 0.00058862 -3799.3799786293 -1.89E+00
4 OT DIIS 0.15E+00 1.4 0.00032660 -3799.7783298431 -3.98E-01
5 OT DIIS 0.15E+00 1.4 0.00019244 -3799.9366702382 -1.58E-01
6 OT DIIS 0.15E+00 1.4 0.00010108 -3800.0048727817 -6.82E-02
7 OT DIIS 0.15E+00 1.4 0.00005547 -3800.0230984325 -1.82E-02
8 OT DIIS 0.15E+00 1.4 0.00002879 -3800.0287428342 -5.64E-03
9 OT DIIS 0.15E+00 1.4 0.00001502 -3800.0302778265 -1.53E-03
10 OT DIIS 0.15E+00 1.4 0.00000942 -3800.0306377203 -3.60E-04
11 OT DIIS 0.15E+00 1.4 0.00000505 -3800.0308063456 -1.69E-04
12 OT DIIS 0.15E+00 1.4 0.00000326 -3800.0308476056 -4.13E-05
13 OT DIIS 0.15E+00 1.4 0.00000185 -3800.0308666641 -1.91E-05
14 OT DIIS 0.15E+00 1.4 0.00000121 -3800.0308717062 -5.04E-06
15 OT DIIS 0.15E+00 1.4 0.00000088 -3800.0308735303 -1.82E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000002263 -0.0000002263
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000002269
Total charge density g-space grids: -0.0000002269
Overlap energy of the core charge distribution: 0.00001299334705
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.96791139522838
Hartree energy: 4105.45743827978367
Exchange-correlation energy: -928.98215181665751
Total energy: -3800.03087353027695
outer SCF iter = 1 RMS gradient = 0.88E-06 energy = -3800.0308735303
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.030873530276949
MD| ***************************************************************************
MD| Step number 26164
MD| Time [fs] 13082.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.430940 22.721191
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003087353E+04 -0.380000093819E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00248621 -3794.3706803979 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00143129 -3797.6604755823 -3.29E+00
3 OT DIIS 0.15E+00 1.4 0.00056716 -3799.4315516538 -1.77E+00
4 OT DIIS 0.15E+00 1.4 0.00031344 -3799.8008389311 -3.69E-01
5 OT DIIS 0.15E+00 1.4 0.00018699 -3799.9438956613 -1.43E-01
6 OT DIIS 0.15E+00 1.4 0.00009776 -3800.0077953632 -6.39E-02
7 OT DIIS 0.15E+00 1.4 0.00005318 -3800.0247718168 -1.70E-02
8 OT DIIS 0.15E+00 1.4 0.00002769 -3800.0299231013 -5.15E-03
9 OT DIIS 0.15E+00 1.4 0.00001434 -3800.0313382578 -1.42E-03
10 OT DIIS 0.15E+00 1.4 0.00000903 -3800.0316618656 -3.24E-04
11 OT DIIS 0.15E+00 1.4 0.00000502 -3800.0318115740 -1.50E-04
12 OT DIIS 0.15E+00 1.4 0.00000260 -3800.0318620231 -5.04E-05
13 OT DIIS 0.15E+00 1.4 0.00000154 -3800.0318740022 -1.20E-05
14 OT DIIS 0.15E+00 1.4 0.00000106 -3800.0318774053 -3.40E-06
15 OT DIIS 0.15E+00 1.4 0.00000071 -3800.0318791327 -1.73E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001220 -0.0000001220
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001227
Total charge density g-space grids: -0.0000001227
Overlap energy of the core charge distribution: 0.00000978401438
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.28437814819154
Hartree energy: 4108.10946596332178
Exchange-correlation energy: -927.95164864623280
Total energy: -3800.03187913268266
outer SCF iter = 1 RMS gradient = 0.71E-06 energy = -3800.0318791327
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.031879132682661
MD| ***************************************************************************
MD| Step number 26172
MD| Time [fs] 13086.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.731613 22.721380
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003187913E+04 -0.380000094398E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00239590 -3794.6988229880 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138966 -3797.7604399009 -3.06E+00
3 OT DIIS 0.15E+00 1.4 0.00055255 -3799.4484451505 -1.69E+00
4 OT DIIS 0.15E+00 1.4 0.00030725 -3799.8009971701 -3.53E-01
5 OT DIIS 0.15E+00 1.4 0.00017587 -3799.9456356969 -1.45E-01
6 OT DIIS 0.15E+00 1.4 0.00009186 -3800.0027977273 -5.72E-02
7 OT DIIS 0.15E+00 1.4 0.00005110 -3800.0176568126 -1.49E-02
8 OT DIIS 0.15E+00 1.4 0.00002684 -3800.0224062769 -4.75E-03
9 OT DIIS 0.15E+00 1.4 0.00001422 -3800.0237312897 -1.33E-03
10 OT DIIS 0.15E+00 1.4 0.00000803 -3800.0240953672 -3.64E-04
11 OT DIIS 0.15E+00 1.4 0.00000458 -3800.0242119213 -1.17E-04
12 OT DIIS 0.15E+00 1.4 0.00000299 -3800.0242458006 -3.39E-05
13 OT DIIS 0.15E+00 1.4 0.00000155 -3800.0242631392 -1.73E-05
14 OT DIIS 0.15E+00 1.4 0.00000098 -3800.0242670188 -3.88E-06
*** SCF run converged in 14 steps ***
Electronic density on regular grids: -1780.0000000682 -0.0000000682
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000688
Total charge density g-space grids: -0.0000000688
Overlap energy of the core charge distribution: 0.00001138671641
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.27949241831720
Hartree energy: 4106.66387082636902
Exchange-correlation energy: -928.49355726821273
Total energy: -3800.02426701878721
outer SCF iter = 1 RMS gradient = 0.98E-06 energy = -3800.0242670188
outer SCF loop converged in 1 iterations or 14 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.024267018787214
MD| ***************************************************************************
MD| Step number 26180
MD| Time [fs] 13090.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 22.939703 22.721421
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002426702E+04 -0.380000094834E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00239872 -3794.6713037863 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138721 -3797.7394951643 -3.07E+00
3 OT DIIS 0.15E+00 1.4 0.00054590 -3799.4122098776 -1.67E+00
4 OT DIIS 0.15E+00 1.4 0.00030469 -3799.7542463708 -3.42E-01
5 OT DIIS 0.15E+00 1.4 0.00017911 -3799.8925161704 -1.38E-01
6 OT DIIS 0.15E+00 1.4 0.00009421 -3799.9512632319 -5.87E-02
7 OT DIIS 0.15E+00 1.4 0.00005189 -3799.9669604852 -1.57E-02
8 OT DIIS 0.15E+00 1.4 0.00002693 -3799.9719086871 -4.95E-03
9 OT DIIS 0.15E+00 1.4 0.00001384 -3799.9732627807 -1.35E-03
10 OT DIIS 0.15E+00 1.4 0.00000879 -3799.9735618749 -2.99E-04
11 OT DIIS 0.15E+00 1.4 0.00000479 -3799.9737047852 -1.43E-04
12 OT DIIS 0.15E+00 1.4 0.00000248 -3799.9737498109 -4.50E-05
13 OT DIIS 0.15E+00 1.4 0.00000151 -3799.9737601460 -1.03E-05
14 OT DIIS 0.15E+00 1.4 0.00000102 -3799.9737633250 -3.18E-06
15 OT DIIS 0.15E+00 1.4 0.00000070 -3799.9737648040 -1.48E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000210 -0.0000000210
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000216
Total charge density g-space grids: -0.0000000216
Overlap energy of the core charge distribution: 0.00001477148676
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.82109907641507
Hartree energy: 4105.57970422043309
Exchange-correlation energy: -928.90049849037246
Total energy: -3799.97376480401545
outer SCF iter = 1 RMS gradient = 0.70E-06 energy = -3799.9737648040
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.973764804015445
MD| ***************************************************************************
MD| Step number 26188
MD| Time [fs] 13094.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.484108 22.721750
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997376480E+04 -0.380000094327E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00244956 -3794.3708900385 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142026 -3797.5728635106 -3.20E+00
3 OT DIIS 0.15E+00 1.4 0.00055962 -3799.3330593794 -1.76E+00
4 OT DIIS 0.15E+00 1.4 0.00031476 -3799.6932185772 -3.60E-01
5 OT DIIS 0.15E+00 1.4 0.00018387 -3799.8436917113 -1.50E-01
6 OT DIIS 0.15E+00 1.4 0.00009576 -3799.9070885043 -6.34E-02
7 OT DIIS 0.15E+00 1.4 0.00005260 -3799.9235232484 -1.64E-02
8 OT DIIS 0.15E+00 1.4 0.00002760 -3799.9286159684 -5.09E-03
9 OT DIIS 0.15E+00 1.4 0.00001446 -3799.9300429226 -1.43E-03
10 OT DIIS 0.15E+00 1.4 0.00000917 -3799.9303761069 -3.33E-04
11 OT DIIS 0.15E+00 1.4 0.00000493 -3799.9305371738 -1.61E-04
12 OT DIIS 0.15E+00 1.4 0.00000320 -3799.9305770280 -3.99E-05
13 OT DIIS 0.15E+00 1.4 0.00000188 -3799.9305957066 -1.87E-05
14 OT DIIS 0.15E+00 1.4 0.00000130 -3799.9306008624 -5.16E-06
15 OT DIIS 0.15E+00 1.4 0.00000097 -3799.9306032160 -2.35E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999481 0.0000000519
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000512
Total charge density g-space grids: 0.0000000512
Overlap energy of the core charge distribution: 0.00001189650763
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.85766804000195
Hartree energy: 4107.74929231779242
Exchange-correlation energy: -928.06349108835775
Total energy: -3799.93060321603434
outer SCF iter = 1 RMS gradient = 0.97E-06 energy = -3799.9306032160
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.930603216034342
MD| ***************************************************************************
MD| Step number 26196
MD| Time [fs] 13098.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.598735 22.721913
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379993060322E+04 -0.380000093017E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00252675 -3794.0852089804 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00145324 -3797.4797098530 -3.39E+00
3 OT DIIS 0.15E+00 1.4 0.00057635 -3799.3055714843 -1.83E+00
4 OT DIIS 0.15E+00 1.4 0.00031888 -3799.6860654819 -3.80E-01
5 OT DIIS 0.15E+00 1.4 0.00018705 -3799.8371253648 -1.51E-01
6 OT DIIS 0.15E+00 1.4 0.00009953 -3799.9009463764 -6.38E-02
7 OT DIIS 0.15E+00 1.4 0.00005490 -3799.9186877542 -1.77E-02
8 OT DIIS 0.15E+00 1.4 0.00002812 -3799.9242946756 -5.61E-03
9 OT DIIS 0.15E+00 1.4 0.00001444 -3799.9257727543 -1.48E-03
10 OT DIIS 0.15E+00 1.4 0.00000912 -3799.9260991314 -3.26E-04
11 OT DIIS 0.15E+00 1.4 0.00000484 -3799.9262560571 -1.57E-04
12 OT DIIS 0.15E+00 1.4 0.00000317 -3799.9262927437 -3.67E-05
13 OT DIIS 0.15E+00 1.4 0.00000166 -3799.9263117021 -1.90E-05
14 OT DIIS 0.15E+00 1.5 0.00000107 -3799.9263157683 -4.07E-06
15 OT DIIS 0.15E+00 1.4 0.00000078 -3799.9263171761 -1.41E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999455 0.0000000545
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000539
Total charge density g-space grids: 0.0000000539
Overlap energy of the core charge distribution: 0.00001200991564
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2856.38555093762170
Hartree energy: 4105.25729398783187
Exchange-correlation energy: -929.09508972952403
Total energy: -3799.92631717613313
outer SCF iter = 1 RMS gradient = 0.78E-06 energy = -3799.9263171761
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.926317176133125
MD| ***************************************************************************
MD| Step number 26204
MD| Time [fs] 13102.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.648773 22.722086
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379992631718E+04 -0.380000091629E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00257988 -3793.8797628304 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00148342 -3797.4197138721 -3.54E+00
3 OT DIIS 0.15E+00 1.4 0.00059090 -3799.3202063659 -1.90E+00
4 OT DIIS 0.15E+00 1.4 0.00032554 -3799.7226850385 -4.02E-01
5 OT DIIS 0.15E+00 1.4 0.00019337 -3799.8782025176 -1.56E-01
6 OT DIIS 0.15E+00 1.4 0.00010187 -3799.9464751586 -6.83E-02
7 OT DIIS 0.15E+00 1.4 0.00005545 -3799.9649961090 -1.85E-02
8 OT DIIS 0.15E+00 1.4 0.00002883 -3799.9706272227 -5.63E-03
9 OT DIIS 0.15E+00 1.4 0.00001498 -3799.9721663396 -1.54E-03
10 OT DIIS 0.15E+00 1.4 0.00000955 -3799.9725182583 -3.52E-04
11 OT DIIS 0.15E+00 1.4 0.00000533 -3799.9726881419 -1.70E-04
12 OT DIIS 0.15E+00 1.4 0.00000282 -3799.9727455883 -5.74E-05
13 OT DIIS 0.15E+00 1.4 0.00000176 -3799.9727595985 -1.40E-05
14 OT DIIS 0.15E+00 1.4 0.00000125 -3799.9727641981 -4.60E-06
15 OT DIIS 0.15E+00 1.4 0.00000089 -3799.9727666872 -2.49E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999546 0.0000000454
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000448
Total charge density g-space grids: 0.0000000448
Overlap energy of the core charge distribution: 0.00001283879493
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.35836290595398
Hartree energy: 4107.41205673328841
Exchange-correlation energy: -928.26911478327838
Total energy: -3799.97276668721952
outer SCF iter = 1 RMS gradient = 0.89E-06 energy = -3799.9727666872
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.972766687219519
MD| ***************************************************************************
MD| Step number 26212
MD| Time [fs] 13106.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.329097 22.722198
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997276669E+04 -0.380000091106E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00249085 -3794.2669128224 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00144013 -3797.5720284072 -3.31E+00
3 OT DIIS 0.15E+00 1.4 0.00057408 -3799.3776286784 -1.81E+00
4 OT DIIS 0.15E+00 1.4 0.00031877 -3799.7579821591 -3.80E-01
5 OT DIIS 0.15E+00 1.4 0.00018490 -3799.9117574144 -1.54E-01
6 OT DIIS 0.15E+00 1.4 0.00009740 -3799.9748764162 -6.31E-02
7 OT DIIS 0.15E+00 1.4 0.00005378 -3799.9918099587 -1.69E-02
8 OT DIIS 0.15E+00 1.4 0.00002801 -3799.9971448836 -5.33E-03
9 OT DIIS 0.15E+00 1.4 0.00001461 -3799.9986102321 -1.47E-03
10 OT DIIS 0.15E+00 1.4 0.00000903 -3799.9989596532 -3.49E-04
11 OT DIIS 0.15E+00 1.4 0.00000486 -3799.9991139105 -1.54E-04
12 OT DIIS 0.15E+00 1.4 0.00000327 -3799.9991503793 -3.65E-05
13 OT DIIS 0.15E+00 1.4 0.00000165 -3799.9991716502 -2.13E-05
14 OT DIIS 0.15E+00 1.4 0.00000108 -3799.9991758129 -4.16E-06
15 OT DIIS 0.15E+00 1.4 0.00000078 -3799.9991773963 -1.58E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999663 0.0000000337
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000331
Total charge density g-space grids: 0.0000000331
Overlap energy of the core charge distribution: 0.00001477987553
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.65578805938776
Hartree energy: 4107.15612231752311
Exchange-correlation energy: -928.33701817112433
Total energy: -3799.99917739631474
outer SCF iter = 1 RMS gradient = 0.78E-06 energy = -3799.9991773963
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.999177396314735
MD| ***************************************************************************
MD| Step number 26220
MD| Time [fs] 13110.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.675702 22.722375
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999917740E+04 -0.380000091074E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00239387 -3794.7148822660 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138355 -3797.7694135320 -3.05E+00
3 OT DIIS 0.15E+00 1.4 0.00054623 -3799.4326769052 -1.66E+00
4 OT DIIS 0.15E+00 1.4 0.00030506 -3799.7757125044 -3.43E-01
5 OT DIIS 0.15E+00 1.4 0.00017855 -3799.9153055953 -1.40E-01
6 OT DIIS 0.15E+00 1.4 0.00009380 -3799.9739637443 -5.87E-02
7 OT DIIS 0.15E+00 1.4 0.00005171 -3799.9895586028 -1.56E-02
8 OT DIIS 0.15E+00 1.4 0.00002691 -3799.9944658893 -4.91E-03
9 OT DIIS 0.15E+00 1.4 0.00001387 -3799.9958184000 -1.35E-03
10 OT DIIS 0.15E+00 1.4 0.00000880 -3799.9961184249 -3.00E-04
11 OT DIIS 0.15E+00 1.4 0.00000475 -3799.9962625299 -1.44E-04
12 OT DIIS 0.15E+00 1.4 0.00000257 -3799.9963053931 -4.29E-05
13 OT DIIS 0.15E+00 1.4 0.00000163 -3799.9963158085 -1.04E-05
14 OT DIIS 0.15E+00 1.4 0.00000107 -3799.9963195544 -3.75E-06
15 OT DIIS 0.15E+00 1.4 0.00000076 -3799.9963210423 -1.49E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998438 0.0000001562
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001556
Total charge density g-space grids: 0.0000001556
Overlap energy of the core charge distribution: 0.00001329685923
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.68962249420019
Hartree energy: 4105.68185964050372
Exchange-correlation energy: -928.89373209186533
Total energy: -3799.99632104227976
outer SCF iter = 1 RMS gradient = 0.76E-06 energy = -3799.9963210423
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.996321042279760
MD| ***************************************************************************
MD| Step number 26228
MD| Time [fs] 13114.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.737045 22.722563
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999632104E+04 -0.380000090989E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243602 -3794.5032409687 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141241 -3797.6705642475 -3.17E+00
3 OT DIIS 0.15E+00 1.4 0.00055836 -3799.4108721956 -1.74E+00
4 OT DIIS 0.15E+00 1.4 0.00031373 -3799.7702084212 -3.59E-01
5 OT DIIS 0.15E+00 1.4 0.00018625 -3799.9171071663 -1.47E-01
6 OT DIIS 0.15E+00 1.4 0.00009707 -3799.9820385023 -6.49E-02
7 OT DIIS 0.15E+00 1.4 0.00005318 -3799.9989580129 -1.69E-02
8 OT DIIS 0.15E+00 1.4 0.00002802 -3800.0041615737 -5.20E-03
9 OT DIIS 0.15E+00 1.4 0.00001464 -3800.0056289046 -1.47E-03
10 OT DIIS 0.15E+00 1.4 0.00000920 -3800.0059710877 -3.42E-04
11 OT DIIS 0.15E+00 1.4 0.00000503 -3800.0061292809 -1.58E-04
12 OT DIIS 0.15E+00 1.4 0.00000285 -3800.0061766257 -4.73E-05
13 OT DIIS 0.15E+00 2.8 0.00000180 -3800.0061898450 -1.32E-05
14 OT DIIS 0.15E+00 4.3 0.00000123 -3800.0061944539 -4.61E-06
15 OT DIIS 0.15E+00 2.3 0.00000086 -3800.0061966238 -2.17E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999997910 0.0000002090
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000002084
Total charge density g-space grids: 0.0000002084
Overlap energy of the core charge distribution: 0.00001053384148
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.93844323753729
Hartree energy: 4107.64729419913601
Exchange-correlation energy: -928.11786021237799
Total energy: -3800.00619662384088
outer SCF iter = 1 RMS gradient = 0.86E-06 energy = -3800.0061966238
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.006196623840879
MD| ***************************************************************************
MD| Step number 26236
MD| Time [fs] 13118.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 28.774186 22.723682
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000619662E+04 -0.380000091087E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00248142 -3794.2897034190 -3.79E+03
2 OT DIIS 0.15E+00 1.3 0.00143509 -3797.5703821312 -3.28E+00
3 OT DIIS 0.15E+00 1.4 0.00057108 -3799.3643990701 -1.79E+00
4 OT DIIS 0.15E+00 1.4 0.00031640 -3799.7415904795 -3.77E-01
5 OT DIIS 0.15E+00 1.4 0.00018269 -3799.8940178797 -1.52E-01
6 OT DIIS 0.15E+00 1.4 0.00009724 -3799.9555245730 -6.15E-02
7 OT DIIS 0.15E+00 1.4 0.00005420 -3799.9724655922 -1.69E-02
8 OT DIIS 0.15E+00 1.4 0.00002820 -3799.9779561164 -5.49E-03
9 OT DIIS 0.15E+00 1.4 0.00001463 -3799.9794573255 -1.50E-03
10 OT DIIS 0.15E+00 6.0 0.00000900 -3799.9798101401 -3.53E-04
11 OT DIIS 0.15E+00 3.0 0.00000489 -3799.9799620961 -1.52E-04
12 OT DIIS 0.15E+00 1.4 0.00000329 -3799.9799991392 -3.70E-05
13 OT DIIS 0.15E+00 1.4 0.00000164 -3799.9800209386 -2.18E-05
14 OT DIIS 0.15E+00 1.4 0.00000107 -3799.9800251929 -4.25E-06
15 OT DIIS 0.15E+00 2.1 0.00000078 -3799.9800268313 -1.64E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999434 0.0000000566
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000559
Total charge density g-space grids: 0.0000000559
Overlap energy of the core charge distribution: 0.00001204378549
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.16180274296312
Hartree energy: 4106.81415430920970
Exchange-correlation energy: -928.48191154525853
Total energy: -3799.98002683127834
outer SCF iter = 1 RMS gradient = 0.78E-06 energy = -3799.9800268313
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.980026831278337
MD| ***************************************************************************
MD| Step number 26244
MD| Time [fs] 13122.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 30.316787 22.725083
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998002683E+04 -0.380000090701E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00251178 -3794.1870169570 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00144465 -3797.5423032534 -3.36E+00
3 OT DIIS 0.15E+00 1.4 0.00057498 -3799.3461212508 -1.80E+00
4 OT DIIS 0.15E+00 1.4 0.00031849 -3799.7264377003 -3.80E-01
5 OT DIIS 0.15E+00 1.4 0.00018717 -3799.8771246011 -1.51E-01
6 OT DIIS 0.15E+00 1.4 0.00009730 -3799.9416532409 -6.45E-02
7 OT DIIS 0.15E+00 1.4 0.00005289 -3799.9584265168 -1.68E-02
8 OT DIIS 0.15E+00 1.4 0.00002761 -3799.9635041045 -5.08E-03
9 OT DIIS 0.15E+00 1.4 0.00001421 -3799.9649176043 -1.41E-03
10 OT DIIS 0.15E+00 1.4 0.00000903 -3799.9652319215 -3.14E-04
11 OT DIIS 0.15E+00 1.4 0.00000493 -3799.9653840741 -1.52E-04
12 OT DIIS 0.15E+00 1.4 0.00000280 -3799.9654294738 -4.54E-05
13 OT DIIS 0.15E+00 1.4 0.00000173 -3799.9654424693 -1.30E-05
14 OT DIIS 0.15E+00 1.4 0.00000117 -3799.9654466910 -4.22E-06
15 OT DIIS 0.15E+00 1.4 0.00000082 -3799.9654485150 -1.82E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999793 0.0000000207
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000201
Total charge density g-space grids: 0.0000000201
Overlap energy of the core charge distribution: 0.00001484523069
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.70471920574528
Hartree energy: 4106.46310719377107
Exchange-correlation energy: -928.65920537780471
Total energy: -3799.96544851503586
outer SCF iter = 1 RMS gradient = 0.82E-06 energy = -3799.9654485150
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.965448515035860
MD| ***************************************************************************
MD| Step number 26252
MD| Time [fs] 13126.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.398201 22.725208
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379996544852E+04 -0.380000090048E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00256507 -3793.9047161247 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00148788 -3797.4171218233 -3.51E+00
3 OT DIIS 0.15E+00 1.4 0.00058683 -3799.3489937833 -1.93E+00
4 OT DIIS 0.15E+00 1.4 0.00032829 -3799.7458853620 -3.97E-01
5 OT DIIS 0.15E+00 1.4 0.00019380 -3799.9069126169 -1.61E-01
6 OT DIIS 0.15E+00 1.4 0.00010205 -3799.9762557437 -6.93E-02
7 OT DIIS 0.15E+00 1.4 0.00005578 -3799.9948906926 -1.86E-02
8 OT DIIS 0.15E+00 1.4 0.00002897 -3800.0006058279 -5.72E-03
9 OT DIIS 0.15E+00 1.4 0.00001497 -3800.0021723000 -1.57E-03
10 OT DIIS 0.15E+00 1.4 0.00000956 -3800.0025210535 -3.49E-04
11 OT DIIS 0.15E+00 1.4 0.00000518 -3800.0026930895 -1.72E-04
12 OT DIIS 0.15E+00 1.4 0.00000292 -3800.0027432785 -5.02E-05
13 OT DIIS 0.15E+00 1.4 0.00000182 -3800.0027572073 -1.39E-05
14 OT DIIS 0.15E+00 1.4 0.00000120 -3800.0027619799 -4.77E-06
15 OT DIIS 0.15E+00 1.4 0.00000087 -3800.0027638166 -1.84E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999420 0.0000000580
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000573
Total charge density g-space grids: 0.0000000573
Overlap energy of the core charge distribution: 0.00001115809875
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.48785451305821
Hartree energy: 4108.01268818072458
Exchange-correlation energy: -928.02923328646307
Total energy: -3800.00276381655931
outer SCF iter = 1 RMS gradient = 0.87E-06 energy = -3800.0027638166
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.002763816559309
MD| ***************************************************************************
MD| Step number 26260
MD| Time [fs] 13130.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.467978 22.725344
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000276382E+04 -0.380000090082E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00255543 -3793.9327987052 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00148701 -3797.4222761320 -3.49E+00
3 OT DIIS 0.15E+00 1.4 0.00058587 -3799.3615569543 -1.94E+00
4 OT DIIS 0.15E+00 1.4 0.00033088 -3799.7577892296 -3.96E-01
5 OT DIIS 0.15E+00 1.4 0.00019139 -3799.9266136142 -1.69E-01
6 OT DIIS 0.15E+00 1.4 0.00010031 -3799.9954508798 -6.88E-02
7 OT DIIS 0.15E+00 1.4 0.00005564 -3800.0134405190 -1.80E-02
8 OT DIIS 0.15E+00 1.4 0.00002906 -3800.0191737352 -5.73E-03
9 OT DIIS 0.15E+00 1.4 0.00001512 -3800.0207598390 -1.59E-03
10 OT DIIS 0.15E+00 1.4 0.00000933 -3800.0211355567 -3.76E-04
11 OT DIIS 0.15E+00 1.4 0.00000509 -3800.0212985844 -1.63E-04
12 OT DIIS 0.15E+00 1.4 0.00000341 -3800.0213395684 -4.10E-05
13 OT DIIS 0.15E+00 1.4 0.00000179 -3800.0213629948 -2.34E-05
14 OT DIIS 0.15E+00 1.4 0.00000123 -3800.0213680193 -5.02E-06
15 OT DIIS 0.15E+00 1.4 0.00000090 -3800.0213702996 -2.28E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001210 -0.0000001210
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001216
Total charge density g-space grids: -0.0000001216
Overlap energy of the core charge distribution: 0.00001230813567
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.97750782507183
Hartree energy: 4106.18843527518493
Exchange-correlation energy: -928.71324132605218
Total energy: -3800.02137029963887
outer SCF iter = 1 RMS gradient = 0.90E-06 energy = -3800.0213702996
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.021370299638875
MD| ***************************************************************************
MD| Step number 26268
MD| Time [fs] 13134.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.787009 22.725539
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002137030E+04 -0.380000090458E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00244456 -3794.4858322431 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141442 -3797.6735054586 -3.19E+00
3 OT DIIS 0.15E+00 1.4 0.00055798 -3799.4128119197 -1.74E+00
4 OT DIIS 0.15E+00 1.4 0.00031459 -3799.7704850284 -3.58E-01
5 OT DIIS 0.15E+00 1.4 0.00018775 -3799.9173368483 -1.47E-01
6 OT DIIS 0.15E+00 1.4 0.00009890 -3799.9825379050 -6.52E-02
7 OT DIIS 0.15E+00 1.4 0.00005432 -3800.0000133786 -1.75E-02
8 OT DIIS 0.15E+00 1.4 0.00002838 -3800.0054361144 -5.42E-03
9 OT DIIS 0.15E+00 1.4 0.00001466 -3800.0069355051 -1.50E-03
10 OT DIIS 0.15E+00 1.4 0.00000918 -3800.0072762356 -3.41E-04
11 OT DIIS 0.15E+00 1.4 0.00000508 -3800.0074309451 -1.55E-04
12 OT DIIS 0.15E+00 1.4 0.00000262 -3800.0074819805 -5.10E-05
13 OT DIIS 0.15E+00 1.4 0.00000160 -3800.0074936377 -1.17E-05
14 OT DIIS 0.15E+00 1.4 0.00000110 -3800.0074972731 -3.64E-06
15 OT DIIS 0.15E+00 1.4 0.00000075 -3800.0074990871 -1.81E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000002202 -0.0000002202
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000002208
Total charge density g-space grids: -0.0000002208
Overlap energy of the core charge distribution: 0.00001560199237
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.83217232809056
Hartree energy: 4107.02076168034910
Exchange-correlation energy: -928.38636431551981
Total energy: -3800.00749908706621
outer SCF iter = 1 RMS gradient = 0.75E-06 energy = -3800.0074990871
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.007499087066208
MD| ***************************************************************************
MD| Step number 26276
MD| Time [fs] 13138.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.382781 22.725660
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000749909E+04 -0.380000090579E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00237147 -3794.7626523918 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137428 -3797.7624881792 -3.00E+00
3 OT DIIS 0.15E+00 1.4 0.00054353 -3799.4098638448 -1.65E+00
4 OT DIIS 0.15E+00 1.4 0.00030446 -3799.7492274631 -3.39E-01
5 OT DIIS 0.15E+00 1.4 0.00017977 -3799.8874755393 -1.38E-01
6 OT DIIS 0.15E+00 1.4 0.00009458 -3799.9475237445 -6.00E-02
7 OT DIIS 0.15E+00 1.4 0.00005186 -3799.9636337076 -1.61E-02
8 OT DIIS 0.15E+00 1.4 0.00002689 -3799.9686255686 -4.99E-03
9 OT DIIS 0.15E+00 1.4 0.00001401 -3799.9699803098 -1.35E-03
10 OT DIIS 0.15E+00 1.4 0.00000884 -3799.9702929957 -3.13E-04
11 OT DIIS 0.15E+00 1.4 0.00000476 -3799.9704419085 -1.49E-04
12 OT DIIS 0.15E+00 1.4 0.00000316 -3799.9704782720 -3.64E-05
13 OT DIIS 0.15E+00 1.4 0.00000171 -3799.9704976865 -1.94E-05
14 OT DIIS 0.15E+00 1.4 0.00000118 -3799.9705020814 -4.39E-06
15 OT DIIS 0.15E+00 1.4 0.00000088 -3799.9705040325 -1.95E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000211 -0.0000000211
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000217
Total charge density g-space grids: -0.0000000217
Overlap energy of the core charge distribution: 0.00001470853433
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.51580739713199
Hartree energy: 4107.29702556942175
Exchange-correlation energy: -928.30926732558441
Total energy: -3799.97050403247431
outer SCF iter = 1 RMS gradient = 0.88E-06 energy = -3799.9705040325
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.970504032474309
MD| ***************************************************************************
MD| Step number 26284
MD| Time [fs] 13142.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.545863 22.725810
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997050403E+04 -0.380000090022E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00246362 -3794.3639843320 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142321 -3797.5976563835 -3.23E+00
3 OT DIIS 0.15E+00 1.4 0.00056567 -3799.3574474498 -1.76E+00
4 OT DIIS 0.15E+00 1.4 0.00031550 -3799.7263002962 -3.69E-01
5 OT DIIS 0.15E+00 1.4 0.00018460 -3799.8761549255 -1.50E-01
6 OT DIIS 0.15E+00 1.4 0.00009618 -3799.9393902433 -6.32E-02
7 OT DIIS 0.15E+00 1.4 0.00005291 -3799.9557593785 -1.64E-02
8 OT DIIS 0.15E+00 1.4 0.00002781 -3799.9608518832 -5.09E-03
9 OT DIIS 0.15E+00 1.4 0.00001442 -3799.9622873062 -1.44E-03
10 OT DIIS 0.15E+00 1.4 0.00000911 -3799.9626143898 -3.27E-04
11 OT DIIS 0.15E+00 1.4 0.00000493 -3799.9627697265 -1.55E-04
12 OT DIIS 0.15E+00 1.4 0.00000283 -3799.9628141758 -4.44E-05
13 OT DIIS 0.15E+00 1.4 0.00000181 -3799.9628268903 -1.27E-05
14 OT DIIS 0.15E+00 1.4 0.00000117 -3799.9628316640 -4.77E-06
15 OT DIIS 0.15E+00 1.4 0.00000083 -3799.9628334708 -1.81E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998893 0.0000001107
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001101
Total charge density g-space grids: 0.0000001101
Overlap energy of the core charge distribution: 0.00001230641010
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.65491582193408
Hartree energy: 4106.52064087881445
Exchange-correlation energy: -928.66431809602739
Total energy: -3799.96283347084773
outer SCF iter = 1 RMS gradient = 0.83E-06 energy = -3799.9628334708
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.962833470847727
MD| ***************************************************************************
MD| Step number 26292
MD| Time [fs] 13146.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.499840 22.725952
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379996283347E+04 -0.380000089326E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00256498 -3793.8673355843 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00148606 -3797.3777070082 -3.51E+00
3 OT DIIS 0.15E+00 1.4 0.00058724 -3799.3022257563 -1.92E+00
4 OT DIIS 0.15E+00 1.4 0.00033081 -3799.6989636696 -3.97E-01
5 OT DIIS 0.15E+00 1.4 0.00019627 -3799.8624279494 -1.63E-01
6 OT DIIS 0.15E+00 1.4 0.00010229 -3799.9343864669 -7.20E-02
7 OT DIIS 0.15E+00 1.4 0.00005576 -3799.9531332335 -1.87E-02
8 OT DIIS 0.15E+00 1.4 0.00002908 -3799.9588338698 -5.70E-03
9 OT DIIS 0.15E+00 1.4 0.00001503 -3799.9604102301 -1.58E-03
10 OT DIIS 0.15E+00 1.4 0.00000954 -3799.9607637052 -3.53E-04
11 OT DIIS 0.15E+00 1.4 0.00000516 -3799.9609337458 -1.70E-04
12 OT DIIS 0.15E+00 1.4 0.00000290 -3799.9609833764 -4.96E-05
13 OT DIIS 0.15E+00 1.4 0.00000180 -3799.9609971474 -1.38E-05
14 OT DIIS 0.15E+00 1.4 0.00000121 -3799.9610016765 -4.53E-06
15 OT DIIS 0.15E+00 1.4 0.00000086 -3799.9610035851 -1.91E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998482 0.0000001518
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001511
Total charge density g-space grids: 0.0000001511
Overlap energy of the core charge distribution: 0.00001094569611
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.16914737946718
Hartree energy: 4107.57881736121180
Exchange-correlation energy: -928.23489488946768
Total energy: -3799.96100358507101
outer SCF iter = 1 RMS gradient = 0.86E-06 energy = -3799.9610035851
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.961003585071012
MD| ***************************************************************************
MD| Step number 26300
MD| Time [fs] 13150.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.020440 22.726188
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379996100359E+04 -0.380000088597E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00254055 -3793.9686985980 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00147429 -3797.4132905317 -3.44E+00
3 OT DIIS 0.15E+00 1.4 0.00058260 -3799.3125313823 -1.90E+00
4 OT DIIS 0.15E+00 1.4 0.00032923 -3799.7029125225 -3.90E-01
5 OT DIIS 0.15E+00 1.4 0.00018997 -3799.8699864480 -1.67E-01
6 OT DIIS 0.15E+00 1.4 0.00009951 -3799.9374948250 -6.75E-02
7 OT DIIS 0.15E+00 1.4 0.00005552 -3799.9550741429 -1.76E-02
8 OT DIIS 0.15E+00 1.4 0.00002929 -3799.9607469097 -5.67E-03
9 OT DIIS 0.15E+00 1.4 0.00001532 -3799.9623570709 -1.61E-03
10 OT DIIS 0.15E+00 1.4 0.00000946 -3799.9627436835 -3.87E-04
11 OT DIIS 0.15E+00 1.4 0.00000502 -3799.9629152053 -1.72E-04
12 OT DIIS 0.15E+00 1.4 0.00000337 -3799.9629535595 -3.84E-05
13 OT DIIS 0.15E+00 1.4 0.00000179 -3799.9629751852 -2.16E-05
14 OT DIIS 0.15E+00 1.4 0.00000118 -3799.9629800318 -4.85E-06
15 OT DIIS 0.15E+00 1.4 0.00000085 -3799.9629819330 -1.90E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000625 -0.0000000625
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000632
Total charge density g-space grids: -0.0000000632
Overlap energy of the core charge distribution: 0.00001430365497
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.08615963485136
Hartree energy: 4106.88823694642724
Exchange-correlation energy: -928.46330843593364
Total energy: -3799.96298193297935
outer SCF iter = 1 RMS gradient = 0.85E-06 energy = -3799.9629819330
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.962981932979346
MD| ***************************************************************************
MD| Step number 26308
MD| Time [fs] 13154.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 45.689458 22.730378
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379996298193E+04 -0.380000087905E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00247313 -3794.3214110905 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142968 -3797.5830098239 -3.26E+00
3 OT DIIS 0.15E+00 1.4 0.00056144 -3799.3575636623 -1.77E+00
4 OT DIIS 0.15E+00 1.4 0.00031639 -3799.7175624193 -3.60E-01
5 OT DIIS 0.15E+00 1.4 0.00018944 -3799.8644237395 -1.47E-01
6 OT DIIS 0.15E+00 1.4 0.00009854 -3799.9310003500 -6.66E-02
7 OT DIIS 0.15E+00 1.4 0.00005404 -3799.9482728927 -1.73E-02
8 OT DIIS 0.15E+00 1.4 0.00002840 -3799.9536439943 -5.37E-03
9 OT DIIS 0.15E+00 1.4 0.00001472 -3799.9551616103 -1.52E-03
10 OT DIIS 0.15E+00 1.4 0.00000934 -3799.9555061407 -3.45E-04
11 OT DIIS 0.15E+00 1.4 0.00000521 -3799.9556684038 -1.62E-04
12 OT DIIS 0.15E+00 1.4 0.00000280 -3799.9557227129 -5.43E-05
13 OT DIIS 0.15E+00 1.4 0.00000174 -3799.9557366586 -1.39E-05
14 OT DIIS 0.15E+00 1.4 0.00000124 -3799.9557411862 -4.53E-06
15 OT DIIS 0.15E+00 1.4 0.00000088 -3799.9557437656 -2.58E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999824 0.0000000176
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000169
Total charge density g-space grids: 0.0000000169
Overlap energy of the core charge distribution: 0.00001418899033
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.34942763618164
Hartree energy: 4106.70344773481884
Exchange-correlation energy: -928.53454894357128
Total energy: -3799.95574376555851
outer SCF iter = 1 RMS gradient = 0.88E-06 energy = -3799.9557437656
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.955743765558509
MD| ***************************************************************************
MD| Step number 26316
MD| Time [fs] 13158.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.919143 22.730595
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379995574377E+04 -0.380000087083E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00250963 -3794.1088061848 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00145660 -3797.4717589037 -3.36E+00
3 OT DIIS 0.15E+00 1.4 0.00057254 -3799.3247024148 -1.85E+00
4 OT DIIS 0.15E+00 1.4 0.00032235 -3799.7013661629 -3.77E-01
5 OT DIIS 0.15E+00 1.4 0.00018925 -3799.8578209667 -1.56E-01
6 OT DIIS 0.15E+00 1.4 0.00009911 -3799.9244809581 -6.67E-02
7 OT DIIS 0.15E+00 1.4 0.00005448 -3799.9420446848 -1.76E-02
8 OT DIIS 0.15E+00 1.4 0.00002855 -3799.9475289611 -5.48E-03
9 OT DIIS 0.15E+00 1.4 0.00001488 -3799.9490643508 -1.54E-03
10 OT DIIS 0.15E+00 1.4 0.00000948 -3799.9494151419 -3.51E-04
11 OT DIIS 0.15E+00 1.4 0.00000509 -3799.9495875606 -1.72E-04
12 OT DIIS 0.15E+00 1.4 0.00000315 -3799.9496322132 -4.47E-05
13 OT DIIS 0.15E+00 1.4 0.00000187 -3799.9496493533 -1.71E-05
14 OT DIIS 0.15E+00 1.4 0.00000127 -3799.9496542871 -4.93E-06
15 OT DIIS 0.15E+00 1.4 0.00000092 -3799.9496563824 -2.10E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999621 0.0000000379
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000373
Total charge density g-space grids: 0.0000000373
Overlap energy of the core charge distribution: 0.00001016462127
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.26302169083147
Hartree energy: 4107.49484230551570
Exchange-correlation energy: -928.23344616142663
Total energy: -3799.94965638243593
outer SCF iter = 1 RMS gradient = 0.92E-06 energy = -3799.9496563824
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.949656382435933
MD| ***************************************************************************
MD| Step number 26324
MD| Time [fs] 13162.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.902455 22.730990
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379994965638E+04 -0.380000086151E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00257301 -3793.8164638088 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00149871 -3797.3561155709 -3.54E+00
3 OT DIIS 0.15E+00 1.4 0.00059227 -3799.3265775131 -1.97E+00
4 OT DIIS 0.15E+00 1.4 0.00033279 -3799.7321448764 -4.06E-01
5 OT DIIS 0.15E+00 1.4 0.00019432 -3799.9002104864 -1.68E-01
6 OT DIIS 0.15E+00 1.4 0.00010224 -3799.9703052346 -7.01E-02
7 OT DIIS 0.15E+00 1.4 0.00005624 -3799.9889688670 -1.87E-02
8 OT DIIS 0.15E+00 1.4 0.00002938 -3799.9947919330 -5.82E-03
9 OT DIIS 0.15E+00 1.4 0.00001532 -3799.9964063520 -1.61E-03
10 OT DIIS 0.15E+00 1.4 0.00000980 -3799.9967750798 -3.69E-04
11 OT DIIS 0.15E+00 1.4 0.00000530 -3799.9969584893 -1.83E-04
12 OT DIIS 0.15E+00 1.4 0.00000319 -3799.9970089861 -5.05E-05
13 OT DIIS 0.15E+00 1.4 0.00000203 -3799.9970257699 -1.68E-05
14 OT DIIS 0.15E+00 1.4 0.00000136 -3799.9970319546 -6.18E-06
15 OT DIIS 0.15E+00 1.4 0.00000100 -3799.9970343896 -2.44E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000000170 -0.0000000170
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000176
Total charge density g-space grids: -0.0000000176
Overlap energy of the core charge distribution: 0.00001159175368
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.16301093716856
Hartree energy: 4107.54960886547724
Exchange-correlation energy: -928.23558140206853
Total energy: -3799.99703438964661
outer SCF iter = 1 RMS gradient = 0.10E-05 energy = -3799.9970343896
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000067 -3799.9970361777 -1.79E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000000171 -0.0000000171
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000176
Total charge density g-space grids: -0.0000000176
Overlap energy of the core charge distribution: 0.00001159175368
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.16385902984848
Hartree energy: 4107.54893057799654
Exchange-correlation energy: -928.23575299531217
Total energy: -3799.99703617769228
outer SCF iter = 2 RMS gradient = 0.67E-06 energy = -3799.9970361777
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.997036177692280
MD| ***************************************************************************
MD| Step number 26332
MD| Time [fs] 13166.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.546273 22.731501
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999703618E+04 -0.380000086082E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00252219 -3794.1068512581 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00146255 -3797.5024907987 -3.40E+00
3 OT DIIS 0.15E+00 1.4 0.00057618 -3799.3688236938 -1.87E+00
4 OT DIIS 0.15E+00 1.4 0.00032445 -3799.7512553236 -3.82E-01
5 OT DIIS 0.15E+00 1.4 0.00019065 -3799.9102917914 -1.59E-01
6 OT DIIS 0.15E+00 1.4 0.00010051 -3799.9778168950 -6.75E-02
7 OT DIIS 0.15E+00 1.4 0.00005521 -3799.9958767443 -1.81E-02
8 OT DIIS 0.15E+00 1.4 0.00002878 -3800.0014961217 -5.62E-03
9 OT DIIS 0.15E+00 1.4 0.00001488 -3800.0030483265 -1.55E-03
10 OT DIIS 0.15E+00 1.4 0.00000950 -3800.0033946994 -3.46E-04
11 OT DIIS 0.15E+00 1.4 0.00000518 -3800.0035644072 -1.70E-04
12 OT DIIS 0.15E+00 1.4 0.00000293 -3800.0036152050 -5.08E-05
13 OT DIIS 0.15E+00 1.4 0.00000188 -3800.0036292779 -1.41E-05
14 OT DIIS 0.15E+00 1.4 0.00000129 -3800.0036344471 -5.17E-06
15 OT DIIS 0.15E+00 1.4 0.00000093 -3800.0036368061 -2.36E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000148 -0.0000000148
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000155
Total charge density g-space grids: -0.0000000155
Overlap energy of the core charge distribution: 0.00001464324651
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.10281786521591
Hartree energy: 4106.84984113447354
Exchange-correlation energy: -928.48222606707304
Total energy: -3800.00363680611508
outer SCF iter = 1 RMS gradient = 0.93E-06 energy = -3800.0036368061
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.003636806115082
MD| ***************************************************************************
MD| Step number 26340
MD| Time [fs] 13170.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.844828 22.731703
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000363681E+04 -0.380000086132E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00238993 -3794.6564030279 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138884 -3797.7072094410 -3.05E+00
3 OT DIIS 0.15E+00 1.4 0.00054838 -3799.3950743413 -1.69E+00
4 OT DIIS 0.15E+00 1.4 0.00030822 -3799.7426847555 -3.48E-01
5 OT DIIS 0.15E+00 1.4 0.00017854 -3799.8886303765 -1.46E-01
6 OT DIIS 0.15E+00 1.4 0.00009416 -3799.9480338847 -5.94E-02
7 OT DIIS 0.15E+00 1.4 0.00005213 -3799.9638825026 -1.58E-02
8 OT DIIS 0.15E+00 1.4 0.00002734 -3799.9689064493 -5.02E-03
9 OT DIIS 0.15E+00 1.4 0.00001419 -3799.9703151427 -1.41E-03
10 OT DIIS 0.15E+00 1.4 0.00000908 -3799.9706311454 -3.16E-04
11 OT DIIS 0.15E+00 1.4 0.00000487 -3799.9707885863 -1.57E-04
12 OT DIIS 0.15E+00 1.4 0.00000294 -3799.9708304769 -4.19E-05
13 OT DIIS 0.15E+00 1.4 0.00000187 -3799.9708444715 -1.40E-05
14 OT DIIS 0.15E+00 1.4 0.00000122 -3799.9708496750 -5.20E-06
15 OT DIIS 0.15E+00 1.4 0.00000090 -3799.9708515997 -1.92E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000177 -0.0000000177
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000183
Total charge density g-space grids: -0.0000000183
Overlap energy of the core charge distribution: 0.00001204623501
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.27297436193658
Hartree energy: 4107.44401978079532
Exchange-correlation energy: -928.21377340671688
Total energy: -3799.97085159972767
outer SCF iter = 1 RMS gradient = 0.90E-06 energy = -3799.9708515997
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.970851599727666
MD| ***************************************************************************
MD| Step number 26348
MD| Time [fs] 13174.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.735017 22.731885
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997085160E+04 -0.380000085589E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00235224 -3794.8336879714 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00135890 -3797.7815959035 -2.95E+00
3 OT DIIS 0.15E+00 1.4 0.00053815 -3799.3862185886 -1.60E+00
4 OT DIIS 0.15E+00 1.4 0.00030129 -3799.7186443227 -3.32E-01
5 OT DIIS 0.15E+00 1.4 0.00017714 -3799.8543266870 -1.36E-01
6 OT DIIS 0.15E+00 1.4 0.00009293 -3799.9124873024 -5.82E-02
7 OT DIIS 0.15E+00 1.4 0.00005110 -3799.9279134532 -1.54E-02
8 OT DIIS 0.15E+00 1.4 0.00002668 -3799.9327317551 -4.82E-03
9 OT DIIS 0.15E+00 1.4 0.00001376 -3799.9340644684 -1.33E-03
10 OT DIIS 0.15E+00 1.4 0.00000868 -3799.9343628693 -2.98E-04
11 OT DIIS 0.15E+00 1.4 0.00000468 -3799.9345041694 -1.41E-04
12 OT DIIS 0.15E+00 1.4 0.00000290 -3799.9345415114 -3.73E-05
13 OT DIIS 0.15E+00 1.4 0.00000173 -3799.9345559498 -1.44E-05
14 OT DIIS 0.15E+00 1.4 0.00000116 -3799.9345601772 -4.23E-06
15 OT DIIS 0.15E+00 1.4 0.00000083 -3799.9345619164 -1.74E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998963 0.0000001037
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001031
Total charge density g-space grids: 0.0000001031
Overlap energy of the core charge distribution: 0.00001208074521
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.52663466702143
Hartree energy: 4106.58047129468378
Exchange-correlation energy: -928.56759557689679
Total energy: -3799.93456191642417
outer SCF iter = 1 RMS gradient = 0.83E-06 energy = -3799.9345619164
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.934561916424173
MD| ***************************************************************************
MD| Step number 26356
MD| Time [fs] 13178.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.780790 22.732074
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379993456192E+04 -0.380000084389E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00248139 -3794.2468683447 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00143277 -3797.5265188864 -3.28E+00
3 OT DIIS 0.15E+00 1.4 0.00056651 -3799.3081532886 -1.78E+00
4 OT DIIS 0.15E+00 1.4 0.00031955 -3799.6746125200 -3.66E-01
5 OT DIIS 0.15E+00 1.4 0.00018801 -3799.8280178479 -1.53E-01
6 OT DIIS 0.15E+00 1.4 0.00009750 -3799.8942486787 -6.62E-02
7 OT DIIS 0.15E+00 1.4 0.00005341 -3799.9112557279 -1.70E-02
8 OT DIIS 0.15E+00 1.4 0.00002799 -3799.9164812741 -5.23E-03
9 OT DIIS 0.15E+00 1.4 0.00001458 -3799.9179396397 -1.46E-03
10 OT DIIS 0.15E+00 1.4 0.00000914 -3799.9182803059 -3.41E-04
11 OT DIIS 0.15E+00 1.4 0.00000492 -3799.9184382218 -1.58E-04
12 OT DIIS 0.15E+00 1.4 0.00000314 -3799.9184782517 -4.00E-05
13 OT DIIS 0.15E+00 1.4 0.00000180 -3799.9184958256 -1.76E-05
14 OT DIIS 0.15E+00 1.4 0.00000120 -3799.9185003440 -4.52E-06
15 OT DIIS 0.15E+00 1.4 0.00000086 -3799.9185022391 -1.90E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999997361 0.0000002639
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000002633
Total charge density g-space grids: 0.0000002633
Overlap energy of the core charge distribution: 0.00001268128744
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.11922746044593
Hartree energy: 4106.89945049954258
Exchange-correlation energy: -928.46310849836482
Total energy: -3799.91850223906840
outer SCF iter = 1 RMS gradient = 0.86E-06 energy = -3799.9185022391
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.918502239068403
MD| ***************************************************************************
MD| Step number 26364
MD| Time [fs] 13182.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.376187 22.732191
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379991850224E+04 -0.380000082902E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00263735 -3793.5305049451 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00153212 -3797.2458495946 -3.72E+00
3 OT DIIS 0.15E+00 1.4 0.00060259 -3799.2970402476 -2.05E+00
4 OT DIIS 0.15E+00 1.4 0.00033977 -3799.7136812920 -4.17E-01
5 OT DIIS 0.15E+00 1.4 0.00020006 -3799.8871503573 -1.73E-01
6 OT DIIS 0.15E+00 1.4 0.00010579 -3799.9611637237 -7.40E-02
7 OT DIIS 0.15E+00 1.4 0.00005821 -3799.9812478009 -2.01E-02
8 OT DIIS 0.15E+00 1.4 0.00003035 -3799.9875108224 -6.26E-03
9 OT DIIS 0.15E+00 1.4 0.00001578 -3799.9892382183 -1.73E-03
10 OT DIIS 0.15E+00 1.4 0.00001002 -3799.9896314774 -3.93E-04
11 OT DIIS 0.15E+00 1.4 0.00000542 -3799.9898212114 -1.90E-04
12 OT DIIS 0.15E+00 1.4 0.00000315 -3799.9898749132 -5.37E-05
13 OT DIIS 0.15E+00 1.4 0.00000198 -3799.9898910034 -1.61E-05
14 OT DIIS 0.15E+00 1.4 0.00000130 -3799.9898968222 -5.82E-06
15 OT DIIS 0.15E+00 1.4 0.00000095 -3799.9898989783 -2.16E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998836 0.0000001164
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001158
Total charge density g-space grids: 0.0000001158
Overlap energy of the core charge distribution: 0.00001549460666
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.62905328879060
Hartree energy: 4107.94481968044693
Exchange-correlation energy: -928.08970306017693
Total energy: -3799.98989897831098
outer SCF iter = 1 RMS gradient = 0.95E-06 energy = -3799.9898989783
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.989898978310976
MD| ***************************************************************************
MD| Step number 26372
MD| Time [fs] 13186.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.765000 22.732377
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998989898E+04 -0.380000082705E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00260113 -3793.7630698762 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00151012 -3797.3765112055 -3.61E+00
3 OT DIIS 0.15E+00 1.4 0.00059223 -3799.3683039489 -1.99E+00
4 OT DIIS 0.15E+00 1.4 0.00033475 -3799.7701218733 -4.02E-01
5 OT DIIS 0.15E+00 1.4 0.00019784 -3799.9377907460 -1.68E-01
6 OT DIIS 0.15E+00 1.4 0.00010334 -3800.0107548920 -7.30E-02
7 OT DIIS 0.15E+00 1.4 0.00005670 -3800.0298065400 -1.91E-02
8 OT DIIS 0.15E+00 1.4 0.00002968 -3800.0357038283 -5.90E-03
9 OT DIIS 0.15E+00 1.4 0.00001556 -3800.0373453551 -1.64E-03
10 OT DIIS 0.15E+00 1.4 0.00000980 -3800.0377328787 -3.88E-04
11 OT DIIS 0.15E+00 1.4 0.00000527 -3800.0379149170 -1.82E-04
12 OT DIIS 0.15E+00 1.5 0.00000311 -3800.0379647780 -4.99E-05
13 OT DIIS 0.15E+00 1.4 0.00000198 -3800.0379805028 -1.57E-05
14 OT DIIS 0.15E+00 1.4 0.00000134 -3800.0379862086 -5.71E-06
15 OT DIIS 0.15E+00 1.4 0.00000097 -3800.0379886892 -2.48E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999997886 0.0000002114
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000002107
Total charge density g-space grids: 0.0000002107
Overlap energy of the core charge distribution: 0.00001295178722
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.47423859763740
Hartree energy: 4106.56817315381886
Exchange-correlation energy: -928.60632901047120
Total energy: -3800.03798868920694
outer SCF iter = 1 RMS gradient = 0.97E-06 energy = -3800.0379886892
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.037988689206941
MD| ***************************************************************************
MD| Step number 26380
MD| Time [fs] 13190.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 29.528654 22.733601
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003798869E+04 -0.380000083374E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00241140 -3794.6061312135 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139863 -3797.7100787431 -3.10E+00
3 OT DIIS 0.15E+00 1.4 0.00054834 -3799.4173539060 -1.71E+00
4 OT DIIS 0.15E+00 1.4 0.00030870 -3799.7630284559 -3.46E-01
5 OT DIIS 0.15E+00 1.4 0.00017684 -3799.9101036953 -1.47E-01
6 OT DIIS 0.15E+00 1.4 0.00009257 -3799.9680476919 -5.79E-02
7 OT DIIS 0.15E+00 1.4 0.00005157 -3799.9831145910 -1.51E-02
8 OT DIIS 0.15E+00 1.4 0.00002737 -3799.9879673344 -4.85E-03
9 OT DIIS 0.15E+00 1.4 0.00001430 -3799.9893804638 -1.41E-03
10 OT DIIS 0.15E+00 1.4 0.00000912 -3799.9897061140 -3.26E-04
11 OT DIIS 0.15E+00 1.4 0.00000499 -3799.9898656847 -1.60E-04
12 OT DIIS 0.15E+00 1.4 0.00000305 -3799.9899106883 -4.50E-05
13 OT DIIS 0.15E+00 1.4 0.00000204 -3799.9899258052 -1.51E-05
14 OT DIIS 0.15E+00 1.4 0.00000137 -3799.9899325951 -6.79E-06
15 OT DIIS 0.15E+00 1.4 0.00000103 -3799.9899353306 -2.74E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1779.9999998816 0.0000001184
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001178
Total charge density g-space grids: 0.0000001178
Overlap energy of the core charge distribution: 0.00001027657728
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.12874187585930
Hartree energy: 4108.26096880535715
Exchange-correlation energy: -927.90557190644881
Total energy: -3799.98993533063367
outer SCF iter = 1 RMS gradient = 0.10E-05 energy = -3799.9899353306
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000072 -3799.9899373604 -2.03E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1779.9999998816 0.0000001184
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001178
Total charge density g-space grids: 0.0000001178
Overlap energy of the core charge distribution: 0.00001027657728
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.12875680821617
Hartree energy: 4108.26100156852954
Exchange-correlation energy: -927.90562163172785
Total energy: -3799.98993736038301
outer SCF iter = 2 RMS gradient = 0.72E-06 energy = -3799.9899373604
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.989937360383010
MD| ***************************************************************************
MD| Step number 26388
MD| Time [fs] 13194.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.484228 22.734096
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998993736E+04 -0.380000083179E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00233379 -3794.9615615971 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00135006 -3797.8647431617 -2.90E+00
3 OT DIIS 0.15E+00 1.4 0.00053492 -3799.4515071900 -1.59E+00
4 OT DIIS 0.15E+00 1.4 0.00030013 -3799.7804172765 -3.29E-01
5 OT DIIS 0.15E+00 1.4 0.00017548 -3799.9158309695 -1.35E-01
6 OT DIIS 0.15E+00 1.4 0.00009091 -3799.9732217249 -5.74E-02
7 OT DIIS 0.15E+00 1.4 0.00004991 -3799.9878740067 -1.47E-02
8 OT DIIS 0.15E+00 1.4 0.00002612 -3799.9924364245 -4.56E-03
9 OT DIIS 0.15E+00 1.4 0.00001355 -3799.9937094497 -1.27E-03
10 OT DIIS 0.15E+00 1.4 0.00000855 -3799.9940021539 -2.93E-04
11 OT DIIS 0.15E+00 1.4 0.00000463 -3799.9941410053 -1.39E-04
12 OT DIIS 0.15E+00 2.8 0.00000306 -3799.9941757158 -3.47E-05
13 OT DIIS 0.15E+00 1.4 0.00000177 -3799.9941933240 -1.76E-05
14 OT DIIS 0.15E+00 1.4 0.00000125 -3799.9941979828 -4.66E-06
15 OT DIIS 0.15E+00 1.4 0.00000093 -3799.9942002853 -2.30E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001450 -0.0000001450
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001456
Total charge density g-space grids: -0.0000001456
Overlap energy of the core charge distribution: 0.00001465556184
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.57283478569161
Hartree energy: 4106.49846876830543
Exchange-correlation energy: -928.59143411286448
Total energy: -3799.99420028528493
outer SCF iter = 1 RMS gradient = 0.93E-06 energy = -3799.9942002853
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.994200285284933
MD| ***************************************************************************
MD| Step number 26396
MD| Time [fs] 13198.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.733886 22.734455
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999420029E+04 -0.380000083059E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243629 -3794.4933619909 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140545 -3797.6540773432 -3.16E+00
3 OT DIIS 0.15E+00 1.4 0.00055869 -3799.3675006213 -1.71E+00
4 OT DIIS 0.15E+00 1.4 0.00031231 -3799.7272022232 -3.60E-01
5 OT DIIS 0.15E+00 1.4 0.00018316 -3799.8740565803 -1.47E-01
6 OT DIIS 0.15E+00 1.4 0.00009590 -3799.9363270060 -6.23E-02
7 OT DIIS 0.15E+00 1.4 0.00005273 -3799.9526971722 -1.64E-02
8 OT DIIS 0.15E+00 1.4 0.00002761 -3799.9577978905 -5.10E-03
9 OT DIIS 0.15E+00 1.4 0.00001427 -3799.9592241830 -1.43E-03
10 OT DIIS 0.15E+00 1.4 0.00000916 -3799.9595418786 -3.18E-04
11 OT DIIS 0.15E+00 1.4 0.00000507 -3799.9596997568 -1.58E-04
12 OT DIIS 0.15E+00 1.4 0.00000289 -3799.9597491531 -4.94E-05
13 OT DIIS 0.15E+00 1.4 0.00000188 -3799.9597632817 -1.41E-05
14 OT DIIS 0.15E+00 1.4 0.00000132 -3799.9597686433 -5.36E-06
15 OT DIIS 0.15E+00 1.4 0.00000096 -3799.9597712684 -2.63E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999589 0.0000000411
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000404
Total charge density g-space grids: 0.0000000404
Overlap energy of the core charge distribution: 0.00001504524807
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.55363856285385
Hartree energy: 4107.27785044161647
Exchange-correlation energy: -928.31719093611082
Total energy: -3799.95977126836988
outer SCF iter = 1 RMS gradient = 0.96E-06 energy = -3799.9597712684
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.959771268369877
MD| ***************************************************************************
MD| Step number 26404
MD| Time [fs] 13202.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.640826 22.734617
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379995977127E+04 -0.380000082323E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00249225 -3794.1841338441 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00144449 -3797.4983472623 -3.31E+00
3 OT DIIS 0.15E+00 1.4 0.00056922 -3799.3179017987 -1.82E+00
4 OT DIIS 0.15E+00 1.4 0.00031874 -3799.6900843258 -3.72E-01
5 OT DIIS 0.15E+00 1.4 0.00018670 -3799.8428630153 -1.53E-01
6 OT DIIS 0.15E+00 1.4 0.00009804 -3799.9074681291 -6.46E-02
7 OT DIIS 0.15E+00 1.4 0.00005403 -3799.9246096871 -1.71E-02
8 OT DIIS 0.15E+00 1.4 0.00002845 -3799.9299729491 -5.36E-03
9 OT DIIS 0.15E+00 1.4 0.00001480 -3799.9314925966 -1.52E-03
10 OT DIIS 0.15E+00 1.4 0.00000940 -3799.9318395786 -3.47E-04
11 OT DIIS 0.15E+00 1.4 0.00000504 -3799.9320077468 -1.68E-04
12 OT DIIS 0.15E+00 1.4 0.00000307 -3799.9320519055 -4.42E-05
13 OT DIIS 0.15E+00 1.4 0.00000190 -3799.9320674558 -1.56E-05
14 OT DIIS 0.15E+00 1.4 0.00000126 -3799.9320726734 -5.22E-06
15 OT DIIS 0.15E+00 1.4 0.00000091 -3799.9320747141 -2.04E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998308 0.0000001692
Core density on regular grids: 1779.9999999993 -0.0000000007
Total charge density on r-space grids: 0.0000001686
Total charge density g-space grids: 0.0000001686
Overlap energy of the core charge distribution: 0.00001030017148
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.39752371872282
Hartree energy: 4108.15202018984564
Exchange-correlation energy: -928.00754454089088
Total energy: -3799.93207471413007
outer SCF iter = 1 RMS gradient = 0.91E-06 energy = -3799.9320747141
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.932074714130067
MD| ***************************************************************************
MD| Step number 26412
MD| Time [fs] 13206.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.231853 22.734885
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379993207471E+04 -0.380000081092E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00245127 -3794.4299387086 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141987 -3797.6350449752 -3.21E+00
3 OT DIIS 0.15E+00 1.4 0.00055632 -3799.3918856809 -1.76E+00
4 OT DIIS 0.15E+00 1.4 0.00031438 -3799.7454259742 -3.54E-01
5 OT DIIS 0.15E+00 1.4 0.00018164 -3799.8962890592 -1.51E-01
6 OT DIIS 0.15E+00 1.4 0.00009378 -3799.9578775148 -6.16E-02
7 OT DIIS 0.15E+00 1.4 0.00005169 -3799.9733838553 -1.55E-02
8 OT DIIS 0.15E+00 1.4 0.00002732 -3799.9782267757 -4.84E-03
9 OT DIIS 0.15E+00 1.4 0.00001427 -3799.9796238694 -1.40E-03
10 OT DIIS 0.15E+00 1.4 0.00000884 -3799.9799573570 -3.33E-04
11 OT DIIS 0.15E+00 1.4 0.00000473 -3799.9801057536 -1.48E-04
12 OT DIIS 0.15E+00 1.4 0.00000318 -3799.9801403246 -3.46E-05
13 OT DIIS 0.15E+00 1.4 0.00000165 -3799.9801600483 -1.97E-05
14 OT DIIS 0.15E+00 1.4 0.00000110 -3799.9801641797 -4.13E-06
15 OT DIIS 0.15E+00 1.4 0.00000080 -3799.9801658630 -1.68E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000396 -0.0000000396
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000402
Total charge density g-space grids: -0.0000000402
Overlap energy of the core charge distribution: 0.00001189415785
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.24349960173504
Hartree energy: 4106.05491430678012
Exchange-correlation energy: -928.80450728371784
Total energy: -3799.98016586302401
outer SCF iter = 1 RMS gradient = 0.80E-06 energy = -3799.9801658630
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.980165863024013
MD| ***************************************************************************
MD| Step number 26420
MD| Time [fs] 13210.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.694663 22.735057
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998016586E+04 -0.380000080723E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00245785 -3794.4067075795 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142361 -3797.6308589899 -3.22E+00
3 OT DIIS 0.15E+00 1.4 0.00055443 -3799.3947660708 -1.76E+00
4 OT DIIS 0.15E+00 1.4 0.00031261 -3799.7462635832 -3.51E-01
5 OT DIIS 0.15E+00 1.4 0.00018187 -3799.8943331976 -1.48E-01
6 OT DIIS 0.15E+00 1.4 0.00009564 -3799.9550525595 -6.07E-02
7 OT DIIS 0.15E+00 1.4 0.00005293 -3799.9711339316 -1.61E-02
8 OT DIIS 0.15E+00 1.4 0.00002807 -3799.9762032103 -5.07E-03
9 OT DIIS 0.15E+00 1.4 0.00001461 -3799.9776781058 -1.47E-03
10 OT DIIS 0.15E+00 1.4 0.00000915 -3799.9780204133 -3.42E-04
11 OT DIIS 0.15E+00 1.4 0.00000501 -3799.9781762577 -1.56E-04
12 OT DIIS 0.15E+00 1.4 0.00000262 -3799.9782252572 -4.90E-05
13 OT DIIS 0.15E+00 1.4 0.00000169 -3799.9782360035 -1.07E-05
14 OT DIIS 0.15E+00 1.4 0.00000112 -3799.9782402197 -4.22E-06
15 OT DIIS 0.15E+00 1.4 0.00000078 -3799.9782419646 -1.74E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999629 0.0000000371
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000365
Total charge density g-space grids: 0.0000000365
Overlap energy of the core charge distribution: 0.00001385822335
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.21745414743873
Hartree energy: 4108.18904299459427
Exchange-correlation energy: -927.91066858283352
Total energy: -3799.97824196455531
outer SCF iter = 1 RMS gradient = 0.78E-06 energy = -3799.9782419646
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.978241964555309
MD| ***************************************************************************
MD| Step number 26428
MD| Time [fs] 13214.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.861732 22.735258
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997824196E+04 -0.380000080320E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00249691 -3794.2424969938 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00145046 -3797.5714393192 -3.33E+00
3 OT DIIS 0.15E+00 1.4 0.00057165 -3799.4120006382 -1.84E+00
4 OT DIIS 0.15E+00 1.4 0.00032178 -3799.7874778824 -3.75E-01
5 OT DIIS 0.15E+00 1.5 0.00018645 -3799.9446016447 -1.57E-01
6 OT DIIS 0.15E+00 1.4 0.00009628 -3800.0094347656 -6.48E-02
7 OT DIIS 0.15E+00 1.4 0.00005285 -3800.0258450515 -1.64E-02
8 OT DIIS 0.15E+00 1.4 0.00002770 -3800.0309516000 -5.11E-03
9 OT DIIS 0.15E+00 1.4 0.00001427 -3800.0323899666 -1.44E-03
10 OT DIIS 0.15E+00 1.4 0.00000879 -3800.0327207194 -3.31E-04
11 OT DIIS 0.15E+00 1.4 0.00000473 -3800.0328639656 -1.43E-04
12 OT DIIS 0.15E+00 1.4 0.00000309 -3800.0328993689 -3.54E-05
13 OT DIIS 0.15E+00 1.4 0.00000155 -3800.0329178176 -1.84E-05
14 OT DIIS 0.15E+00 1.4 0.00000103 -3800.0329212408 -3.42E-06
15 OT DIIS 0.15E+00 1.4 0.00000072 -3800.0329226464 -1.41E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999140 0.0000000860
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000854
Total charge density g-space grids: 0.0000000854
Overlap energy of the core charge distribution: 0.00001609943334
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.35570363722400
Hartree energy: 4105.87882174790775
Exchange-correlation energy: -928.79337974895338
Total energy: -3800.03292264636639
outer SCF iter = 1 RMS gradient = 0.72E-06 energy = -3800.0329226464
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.032922646366387
MD| ***************************************************************************
MD| Step number 26436
MD| Time [fs] 13218.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.533485 22.735400
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003292265E+04 -0.380000080893E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00247225 -3794.3798488115 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142572 -3797.6344665710 -3.25E+00
3 OT DIIS 0.15E+00 1.4 0.00056287 -3799.3961771139 -1.76E+00
4 OT DIIS 0.15E+00 1.4 0.00031391 -3799.7597303313 -3.64E-01
5 OT DIIS 0.15E+00 1.4 0.00018230 -3799.9085236399 -1.49E-01
6 OT DIIS 0.15E+00 1.4 0.00009597 -3799.9694341195 -6.09E-02
7 OT DIIS 0.15E+00 1.4 0.00005342 -3799.9856197830 -1.62E-02
8 OT DIIS 0.15E+00 1.4 0.00002801 -3799.9908264409 -5.21E-03
9 OT DIIS 0.15E+00 1.4 0.00001446 -3799.9922864894 -1.46E-03
10 OT DIIS 0.15E+00 1.4 0.00000906 -3799.9926173310 -3.31E-04
11 OT DIIS 0.15E+00 1.4 0.00000497 -3799.9927692752 -1.52E-04
12 OT DIIS 0.15E+00 1.4 0.00000279 -3799.9928155712 -4.63E-05
13 OT DIIS 0.15E+00 1.4 0.00000184 -3799.9928277435 -1.22E-05
14 OT DIIS 0.15E+00 1.4 0.00000119 -3799.9928330188 -5.28E-06
15 OT DIIS 0.15E+00 1.4 0.00000086 -3799.9928350022 -1.98E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000036 -0.0000000036
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000042
Total charge density g-space grids: -0.0000000042
Overlap energy of the core charge distribution: 0.00001172526420
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.05662183821551
Hartree energy: 4107.59167864829669
Exchange-correlation energy: -928.16706283197072
Total energy: -3799.99283500217280
outer SCF iter = 1 RMS gradient = 0.86E-06 energy = -3799.9928350022
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.992835002172797
MD| ***************************************************************************
MD| Step number 26444
MD| Time [fs] 13222.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.275839 22.735497
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999283500E+04 -0.380000080751E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00241566 -3794.5747882485 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139471 -3797.6824177160 -3.11E+00
3 OT DIIS 0.15E+00 1.4 0.00055286 -3799.3723604321 -1.69E+00
4 OT DIIS 0.15E+00 1.4 0.00030887 -3799.7233566650 -3.51E-01
5 OT DIIS 0.15E+00 1.4 0.00018000 -3799.8669415013 -1.44E-01
6 OT DIIS 0.15E+00 1.4 0.00009330 -3799.9272773660 -6.03E-02
7 OT DIIS 0.15E+00 1.4 0.00005110 -3799.9427587402 -1.55E-02
8 OT DIIS 0.15E+00 1.4 0.00002676 -3799.9475407666 -4.78E-03
9 OT DIIS 0.15E+00 1.4 0.00001393 -3799.9488798052 -1.34E-03
10 OT DIIS 0.15E+00 1.4 0.00000877 -3799.9491919604 -3.12E-04
11 OT DIIS 0.15E+00 1.4 0.00000476 -3799.9493381389 -1.46E-04
12 OT DIIS 0.15E+00 1.4 0.00000318 -3799.9493742940 -3.62E-05
13 OT DIIS 0.15E+00 1.4 0.00000170 -3799.9493943841 -2.01E-05
14 OT DIIS 0.15E+00 1.4 0.00000117 -3799.9493986816 -4.30E-06
15 OT DIIS 0.15E+00 1.4 0.00000087 -3799.9494006207 -1.94E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000217 -0.0000000217
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000223
Total charge density g-space grids: -0.0000000223
Overlap energy of the core charge distribution: 0.00001152538061
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.66925792371876
Hartree energy: 4107.20810749710290
Exchange-correlation energy: -928.35269318492453
Total energy: -3799.94940062070054
outer SCF iter = 1 RMS gradient = 0.87E-06 energy = -3799.9494006207
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.949400620700544
MD| ***************************************************************************
MD| Step number 26452
MD| Time [fs] 13226.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.509403 22.735634
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379994940062E+04 -0.380000079837E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00242266 -3794.5686589421 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139999 -3797.6968603244 -3.13E+00
3 OT DIIS 0.15E+00 1.4 0.00055089 -3799.3995602847 -1.70E+00
4 OT DIIS 0.15E+00 1.4 0.00030909 -3799.7473810220 -3.48E-01
5 OT DIIS 0.15E+00 1.4 0.00017946 -3799.8919794605 -1.45E-01
6 OT DIIS 0.15E+00 1.4 0.00009376 -3799.9512761473 -5.93E-02
7 OT DIIS 0.15E+00 1.4 0.00005186 -3799.9667083498 -1.54E-02
8 OT DIIS 0.15E+00 1.4 0.00002729 -3799.9715726057 -4.86E-03
9 OT DIIS 0.15E+00 1.4 0.00001415 -3799.9729559002 -1.38E-03
10 OT DIIS 0.15E+00 1.4 0.00000887 -3799.9732736378 -3.18E-04
11 OT DIIS 0.15E+00 1.4 0.00000482 -3799.9734202564 -1.47E-04
12 OT DIIS 0.15E+00 1.4 0.00000270 -3799.9734636027 -4.33E-05
13 OT DIIS 0.15E+00 1.4 0.00000176 -3799.9734748204 -1.12E-05
14 OT DIIS 0.15E+00 1.4 0.00000112 -3799.9734795035 -4.68E-06
15 OT DIIS 0.15E+00 1.4 0.00000080 -3799.9734811781 -1.67E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000786 -0.0000000786
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000792
Total charge density g-space grids: -0.0000000792
Overlap energy of the core charge distribution: 0.00001611051020
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.85136981144888
Hartree energy: 4106.33631440749559
Exchange-correlation energy: -928.68709712553959
Total energy: -3799.97348117806177
outer SCF iter = 1 RMS gradient = 0.80E-06 energy = -3799.9734811781
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.973481178061775
MD| ***************************************************************************
MD| Step number 26460
MD| Time [fs] 13230.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.772989 22.735818
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997348118E+04 -0.380000079352E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00245914 -3794.3676959374 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142571 -3797.5953215910 -3.23E+00
3 OT DIIS 0.15E+00 1.4 0.00055830 -3799.3684059911 -1.77E+00
4 OT DIIS 0.15E+00 1.4 0.00031396 -3799.7256764104 -3.57E-01
5 OT DIIS 0.15E+00 1.4 0.00018290 -3799.8746023049 -1.49E-01
6 OT DIIS 0.15E+00 1.4 0.00009526 -3799.9367337038 -6.21E-02
7 OT DIIS 0.15E+00 1.4 0.00005241 -3799.9528204780 -1.61E-02
8 OT DIIS 0.15E+00 1.4 0.00002774 -3799.9578350640 -5.01E-03
9 OT DIIS 0.15E+00 1.4 0.00001450 -3799.9592858135 -1.45E-03
10 OT DIIS 0.15E+00 1.4 0.00000932 -3799.9596199925 -3.34E-04
11 OT DIIS 0.15E+00 1.4 0.00000513 -3799.9597878962 -1.68E-04
12 OT DIIS 0.15E+00 1.4 0.00000329 -3799.9598341595 -4.63E-05
13 OT DIIS 0.15E+00 1.4 0.00000212 -3799.9598533710 -1.92E-05
14 OT DIIS 0.15E+00 1.4 0.00000151 -3799.9598605695 -7.20E-06
15 OT DIIS 0.15E+00 1.4 0.00000116 -3799.9598640789 -3.51E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000000812 -0.0000000812
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000818
Total charge density g-space grids: -0.0000000818
Overlap energy of the core charge distribution: 0.00001206286930
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.41579227730927
Hartree energy: 4108.06719028087537
Exchange-correlation energy: -927.96877431796645
Total energy: -3799.95986407888995
outer SCF iter = 1 RMS gradient = 0.12E-05 energy = -3799.9598640789
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.1 0.00000082 -3799.9598668379 -2.76E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000000812 -0.0000000812
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000818
Total charge density g-space grids: -0.0000000818
Overlap energy of the core charge distribution: 0.00001206286930
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.41603522019250
Hartree energy: 4108.06698911454350
Exchange-correlation energy: -927.96881885351593
Total energy: -3799.95986683788806
outer SCF iter = 2 RMS gradient = 0.82E-06 energy = -3799.9598668379
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.959866837888057
MD| ***************************************************************************
MD| Step number 26468
MD| Time [fs] 13234.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.669701 22.736338
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379995986684E+04 -0.380000078627E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00244226 -3794.5173844519 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140879 -3797.6927163219 -3.18E+00
3 OT DIIS 0.15E+00 1.4 0.00055467 -3799.4143527789 -1.72E+00
4 OT DIIS 0.15E+00 1.4 0.00031056 -3799.7655430333 -3.51E-01
5 OT DIIS 0.15E+00 1.4 0.00017930 -3799.9116149645 -1.46E-01
6 OT DIIS 0.15E+00 1.4 0.00009213 -3799.9714359608 -5.98E-02
7 OT DIIS 0.15E+00 1.4 0.00005069 -3799.9863754747 -1.49E-02
8 OT DIIS 0.15E+00 1.4 0.00002660 -3799.9910436003 -4.67E-03
9 OT DIIS 0.15E+00 1.4 0.00001386 -3799.9923633744 -1.32E-03
10 OT DIIS 0.15E+00 1.4 0.00000831 -3799.9926905024 -3.27E-04
11 OT DIIS 0.15E+00 1.4 0.00000469 -3799.9928158848 -1.25E-04
12 OT DIIS 0.15E+00 1.4 0.00000305 -3799.9928521836 -3.63E-05
13 OT DIIS 0.15E+00 1.4 0.00000161 -3799.9928708398 -1.87E-05
14 OT DIIS 0.15E+00 1.4 0.00000111 -3799.9928749122 -4.07E-06
15 OT DIIS 0.15E+00 1.4 0.00000081 -3799.9928767954 -1.88E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000833 -0.0000000833
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000839
Total charge density g-space grids: -0.0000000839
Overlap energy of the core charge distribution: 0.00001043618409
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.42384650377608
Hartree energy: 4105.86550942920530
Exchange-correlation energy: -928.80815878259091
Total energy: -3799.99287679540339
outer SCF iter = 1 RMS gradient = 0.81E-06 energy = -3799.9928767954
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.992876795403390
MD| ***************************************************************************
MD| Step number 26476
MD| Time [fs] 13238.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.656548 22.736678
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999287680E+04 -0.380000078487E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00244986 -3794.5505732040 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140573 -3797.7408823623 -3.19E+00
3 OT DIIS 0.15E+00 1.4 0.00055274 -3799.4426689765 -1.70E+00
4 OT DIIS 0.15E+00 1.4 0.00030628 -3799.7921750295 -3.50E-01
5 OT DIIS 0.15E+00 1.4 0.00017885 -3799.9320298255 -1.40E-01
6 OT DIIS 0.15E+00 1.4 0.00009400 -3799.9902425341 -5.82E-02
7 OT DIIS 0.15E+00 1.4 0.00005170 -3800.0057852594 -1.55E-02
8 OT DIIS 0.15E+00 1.4 0.00002702 -3800.0106415986 -4.86E-03
9 OT DIIS 0.15E+00 1.4 0.00001398 -3800.0119928205 -1.35E-03
10 OT DIIS 0.15E+00 1.4 0.00000877 -3800.0123016269 -3.09E-04
11 OT DIIS 0.15E+00 1.4 0.00000487 -3800.0124431983 -1.42E-04
12 OT DIIS 0.15E+00 1.4 0.00000258 -3800.0124901628 -4.70E-05
13 OT DIIS 0.15E+00 1.4 0.00000165 -3800.0125011774 -1.10E-05
14 OT DIIS 0.15E+00 1.4 0.00000114 -3800.0125051798 -4.00E-06
15 OT DIIS 0.15E+00 1.4 0.00000080 -3800.0125071516 -1.97E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000845 -0.0000000845
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000851
Total charge density g-space grids: -0.0000000851
Overlap energy of the core charge distribution: 0.00001090207730
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.51922555550118
Hartree energy: 4107.95625825023035
Exchange-correlation energy: -928.01391747743060
Total energy: -3800.01250715160040
outer SCF iter = 1 RMS gradient = 0.80E-06 energy = -3800.0125071516
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.012507151600403
MD| ***************************************************************************
MD| Step number 26484
MD| Time [fs] 13242.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.549557 22.736999
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001250715E+04 -0.380000078694E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243137 -3794.5398800968 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140651 -3797.6905346916 -3.15E+00
3 OT DIIS 0.15E+00 1.4 0.00055665 -3799.4135537420 -1.72E+00
4 OT DIIS 0.15E+00 1.4 0.00031025 -3799.7700646481 -3.57E-01
5 OT DIIS 0.15E+00 1.4 0.00018032 -3799.9152717112 -1.45E-01
6 OT DIIS 0.15E+00 1.4 0.00009379 -3799.9757466574 -6.05E-02
7 OT DIIS 0.15E+00 1.4 0.00005135 -3799.9914274256 -1.57E-02
8 OT DIIS 0.15E+00 1.4 0.00002691 -3799.9962622125 -4.83E-03
9 OT DIIS 0.15E+00 1.4 0.00001415 -3799.9976125713 -1.35E-03
10 OT DIIS 0.15E+00 1.4 0.00000867 -3799.9979479012 -3.35E-04
11 OT DIIS 0.15E+00 1.4 0.00000483 -3799.9980877982 -1.40E-04
12 OT DIIS 0.15E+00 1.4 0.00000322 -3799.9981258263 -3.80E-05
13 OT DIIS 0.15E+00 1.4 0.00000169 -3799.9981470539 -2.12E-05
14 OT DIIS 0.15E+00 1.4 0.00000118 -3799.9981515406 -4.49E-06
15 OT DIIS 0.15E+00 1.4 0.00000088 -3799.9981536810 -2.14E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000358 -0.0000000358
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000364
Total charge density g-space grids: -0.0000000364
Overlap energy of the core charge distribution: 0.00001407125782
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.82267035366749
Hartree energy: 4107.04132879247845
Exchange-correlation energy: -928.38808251641035
Total energy: -3799.99815368098461
outer SCF iter = 1 RMS gradient = 0.88E-06 energy = -3799.9981536810
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.998153680984615
MD| ***************************************************************************
MD| Step number 26492
MD| Time [fs] 13246.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.815167 22.737189
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999815368E+04 -0.380000078647E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00236811 -3794.8482077784 -3.79E+03
2 OT DIIS 0.15E+00 1.3 0.00136478 -3797.8333272265 -2.99E+00
3 OT DIIS 0.15E+00 1.4 0.00053922 -3799.4471531053 -1.61E+00
4 OT DIIS 0.15E+00 1.4 0.00030062 -3799.7813117809 -3.34E-01
5 OT DIIS 0.15E+00 1.4 0.00017272 -3799.9193503013 -1.38E-01
6 OT DIIS 0.15E+00 1.4 0.00009000 -3799.9743540703 -5.50E-02
7 OT DIIS 0.15E+00 1.4 0.00005016 -3799.9884747737 -1.41E-02
8 OT DIIS 0.15E+00 1.4 0.00002663 -3799.9930143034 -4.54E-03
9 OT DIIS 0.15E+00 1.4 0.00001390 -3799.9943330024 -1.32E-03
10 OT DIIS 0.15E+00 1.4 0.00000870 -3799.9946427064 -3.10E-04
11 OT DIIS 0.15E+00 1.4 0.00000478 -3799.9947842960 -1.42E-04
12 OT DIIS 0.15E+00 1.4 0.00000271 -3799.9948274012 -4.31E-05
13 OT DIIS 0.15E+00 1.4 0.00000181 -3799.9948386497 -1.12E-05
14 OT DIIS 0.15E+00 1.4 0.00000116 -3799.9948438681 -5.22E-06
15 OT DIIS 0.15E+00 1.4 0.00000082 -3799.9948457913 -1.92E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999875 0.0000000125
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000119
Total charge density g-space grids: 0.0000000119
Overlap energy of the core charge distribution: 0.00001294698099
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.55566245881482
Hartree energy: 4106.51350151366842
Exchange-correlation energy: -928.58993832876263
Total energy: -3799.99484579127602
outer SCF iter = 1 RMS gradient = 0.82E-06 energy = -3799.9948457913
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.994845791276020
MD| ***************************************************************************
MD| Step number 26500
MD| Time [fs] 13250.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 26.664972 22.737881
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999484579E+04 -0.380000078543E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00237415 -3794.8005768282 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00136950 -3797.8017196536 -3.00E+00
3 OT DIIS 0.15E+00 1.4 0.00054016 -3799.4283479378 -1.63E+00
4 OT DIIS 0.15E+00 1.4 0.00030229 -3799.7618746414 -3.34E-01
5 OT DIIS 0.15E+00 1.4 0.00017577 -3799.8994052698 -1.38E-01
6 OT DIIS 0.15E+00 1.4 0.00009058 -3799.9568516942 -5.74E-02
7 OT DIIS 0.15E+00 1.4 0.00004988 -3799.9713216162 -1.45E-02
8 OT DIIS 0.15E+00 1.4 0.00002629 -3799.9758509931 -4.53E-03
9 OT DIIS 0.15E+00 1.4 0.00001356 -3799.9771473384 -1.30E-03
10 OT DIIS 0.15E+00 1.4 0.00000853 -3799.9774386046 -2.91E-04
11 OT DIIS 0.15E+00 1.4 0.00000455 -3799.9775757711 -1.37E-04
12 OT DIIS 0.15E+00 1.4 0.00000295 -3799.9776088674 -3.31E-05
13 OT DIIS 0.15E+00 1.4 0.00000165 -3799.9776246878 -1.58E-05
14 OT DIIS 0.15E+00 1.4 0.00000111 -3799.9776284897 -3.80E-06
15 OT DIIS 0.15E+00 1.4 0.00000080 -3799.9776300623 -1.57E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999560 0.0000000440
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000433
Total charge density g-space grids: 0.0000000433
Overlap energy of the core charge distribution: 0.00001046574174
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.06882650826310
Hartree energy: 4107.57242885494634
Exchange-correlation energy: -928.14481150922666
Total energy: -3799.97763006225478
outer SCF iter = 1 RMS gradient = 0.80E-06 energy = -3799.9776300623
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.977630062254775
MD| ***************************************************************************
MD| Step number 26508
MD| Time [fs] 13254.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.312363 22.737983
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997763006E+04 -0.380000078135E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00247414 -3794.3892892700 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142446 -3797.6451821651 -3.26E+00
3 OT DIIS 0.15E+00 1.4 0.00056483 -3799.4020154580 -1.76E+00
4 OT DIIS 0.15E+00 1.4 0.00031445 -3799.7678155453 -3.66E-01
5 OT DIIS 0.15E+00 1.4 0.00018169 -3799.9175253737 -1.50E-01
6 OT DIIS 0.15E+00 1.4 0.00009433 -3799.9786162820 -6.11E-02
7 OT DIIS 0.15E+00 1.4 0.00005258 -3799.9942491925 -1.56E-02
8 OT DIIS 0.15E+00 1.4 0.00002764 -3799.9992925154 -5.04E-03
9 OT DIIS 0.15E+00 1.4 0.00001444 -3800.0007113226 -1.42E-03
10 OT DIIS 0.15E+00 1.4 0.00000877 -3800.0010575783 -3.46E-04
11 OT DIIS 0.15E+00 1.4 0.00000472 -3800.0012022779 -1.45E-04
12 OT DIIS 0.15E+00 1.4 0.00000321 -3800.0012360255 -3.37E-05
13 OT DIIS 0.15E+00 1.4 0.00000170 -3800.0012562687 -2.02E-05
14 OT DIIS 0.15E+00 1.4 0.00000112 -3800.0012608254 -4.56E-06
15 OT DIIS 0.15E+00 1.4 0.00000082 -3800.0012626367 -1.81E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999807 0.0000000193
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000187
Total charge density g-space grids: 0.0000000187
Overlap energy of the core charge distribution: 0.00001185007260
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.38835157744234
Hartree energy: 4105.87367452935177
Exchange-correlation energy: -928.78921621160407
Total energy: -3800.00126263671609
outer SCF iter = 1 RMS gradient = 0.82E-06 energy = -3800.0012626367
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.001262636716092
MD| ***************************************************************************
MD| Step number 26516
MD| Time [fs] 13258.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.417217 22.738102
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000126264E+04 -0.380000078143E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00250825 -3794.2558473372 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00144113 -3797.6016390243 -3.35E+00
3 OT DIIS 0.15E+00 1.4 0.00056963 -3799.3938080241 -1.79E+00
4 OT DIIS 0.15E+00 1.4 0.00031575 -3799.7665560475 -3.73E-01
5 OT DIIS 0.15E+00 1.4 0.00018636 -3799.9142086220 -1.48E-01
6 OT DIIS 0.15E+00 1.4 0.00009793 -3799.9778707507 -6.37E-02
7 OT DIIS 0.15E+00 1.4 0.00005361 -3799.9948999381 -1.70E-02
8 OT DIIS 0.15E+00 1.4 0.00002790 -3800.0001624618 -5.26E-03
9 OT DIIS 0.15E+00 1.4 0.00001439 -3800.0016071167 -1.44E-03
10 OT DIIS 0.15E+00 1.4 0.00000911 -3800.0019308890 -3.24E-04
11 OT DIIS 0.15E+00 1.4 0.00000506 -3800.0020836325 -1.53E-04
12 OT DIIS 0.15E+00 1.4 0.00000264 -3800.0021347491 -5.11E-05
13 OT DIIS 0.15E+00 1.4 0.00000160 -3800.0021469997 -1.23E-05
14 OT DIIS 0.15E+00 1.4 0.00000112 -3800.0021506968 -3.70E-06
15 OT DIIS 0.15E+00 1.4 0.00000077 -3800.0021526759 -1.98E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001026 -0.0000001026
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001032
Total charge density g-space grids: -0.0000001032
Overlap energy of the core charge distribution: 0.00001550333307
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.79755979818447
Hartree energy: 4107.03650846439723
Exchange-correlation energy: -928.36215205978874
Total energy: -3800.00215267585372
outer SCF iter = 1 RMS gradient = 0.77E-06 energy = -3800.0021526759
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.002152675853722
MD| ***************************************************************************
MD| Step number 26524
MD| Time [fs] 13262.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.687449 22.738269
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000215268E+04 -0.380000078168E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00239169 -3794.6772415255 -3.79E+03
2 OT DIIS 0.15E+00 1.3 0.00138467 -3797.7266711753 -3.05E+00
3 OT DIIS 0.15E+00 1.4 0.00054760 -3799.3987158160 -1.67E+00
4 OT DIIS 0.15E+00 1.4 0.00030514 -3799.7445296421 -3.46E-01
5 OT DIIS 0.15E+00 1.4 0.00017442 -3799.8875851816 -1.43E-01
6 OT DIIS 0.15E+00 1.4 0.00009097 -3799.9440781783 -5.65E-02
7 OT DIIS 0.15E+00 1.4 0.00005046 -3799.9587314865 -1.47E-02
8 OT DIIS 0.15E+00 1.4 0.00002663 -3799.9634049133 -4.67E-03
9 OT DIIS 0.15E+00 1.4 0.00001405 -3799.9647335014 -1.33E-03
10 OT DIIS 0.15E+00 1.4 0.00000825 -3799.9650812055 -3.48E-04
11 OT DIIS 0.15E+00 1.4 0.00000474 -3799.9652046935 -1.23E-04
12 OT DIIS 0.15E+00 1.4 0.00000312 -3799.9652419650 -3.73E-05
13 OT DIIS 0.15E+00 1.4 0.00000164 -3799.9652617259 -1.98E-05
14 OT DIIS 0.15E+00 1.4 0.00000112 -3799.9652660971 -4.37E-06
15 OT DIIS 0.15E+00 1.4 0.00000082 -3799.9652681077 -2.01E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000880 -0.0000000880
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000887
Total charge density g-space grids: -0.0000000887
Overlap energy of the core charge distribution: 0.00001190558424
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.94277067120265
Hartree energy: 4106.97614248442187
Exchange-correlation energy: -928.41010878692259
Total energy: -3799.96526810769183
outer SCF iter = 1 RMS gradient = 0.82E-06 energy = -3799.9652681077
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.965268107691827
MD| ***************************************************************************
MD| Step number 26532
MD| Time [fs] 13266.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.309214 22.738369
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379996526811E+04 -0.380000077545E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00233463 -3794.9574627978 -3.79E+03
2 OT DIIS 0.15E+00 1.3 0.00134600 -3797.8592437171 -2.90E+00
3 OT DIIS 0.15E+00 1.4 0.00053151 -3799.4297507446 -1.57E+00
4 OT DIIS 0.15E+00 1.4 0.00029741 -3799.7542773611 -3.25E-01
5 OT DIIS 0.15E+00 1.4 0.00017113 -3799.8893190327 -1.35E-01
6 OT DIIS 0.15E+00 1.4 0.00008930 -3799.9432901387 -5.40E-02
7 OT DIIS 0.15E+00 1.4 0.00004954 -3799.9572587224 -1.40E-02
8 OT DIIS 0.15E+00 1.4 0.00002595 -3799.9617243667 -4.47E-03
9 OT DIIS 0.15E+00 1.4 0.00001343 -3799.9629832489 -1.26E-03
10 OT DIIS 0.15E+00 1.4 0.00000855 -3799.9632658892 -2.83E-04
11 OT DIIS 0.15E+00 1.4 0.00000462 -3799.9634044019 -1.39E-04
12 OT DIIS 0.15E+00 1.4 0.00000277 -3799.9634423115 -3.79E-05
13 OT DIIS 0.15E+00 1.4 0.00000176 -3799.9634547155 -1.24E-05
14 OT DIIS 0.15E+00 1.4 0.00000116 -3799.9634593762 -4.66E-06
15 OT DIIS 0.15E+00 1.4 0.00000086 -3799.9634611583 -1.78E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000769 -0.0000000769
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000775
Total charge density g-space grids: -0.0000000775
Overlap energy of the core charge distribution: 0.00001119207306
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.05623570716853
Hartree energy: 4106.18226797601892
Exchange-correlation energy: -928.72789165162203
Total energy: -3799.96346115834012
outer SCF iter = 1 RMS gradient = 0.86E-06 energy = -3799.9634611583
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.963461158340124
MD| ***************************************************************************
MD| Step number 26540
MD| Time [fs] 13270.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.691220 22.738536
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379996346116E+04 -0.380000076892E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243090 -3794.5348523501 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140500 -3797.6845390576 -3.15E+00
3 OT DIIS 0.15E+00 1.4 0.00055555 -3799.4008172536 -1.72E+00
4 OT DIIS 0.15E+00 1.4 0.00031153 -3799.7566463169 -3.56E-01
5 OT DIIS 0.15E+00 1.4 0.00018185 -3799.9036971922 -1.47E-01
6 OT DIIS 0.15E+00 1.4 0.00009489 -3799.9651264473 -6.14E-02
7 OT DIIS 0.15E+00 1.4 0.00005223 -3799.9810857605 -1.60E-02
8 OT DIIS 0.15E+00 1.4 0.00002746 -3799.9860633788 -4.98E-03
9 OT DIIS 0.15E+00 1.4 0.00001431 -3799.9874718694 -1.41E-03
10 OT DIIS 0.15E+00 1.4 0.00000905 -3799.9877978385 -3.26E-04
11 OT DIIS 0.15E+00 1.4 0.00000497 -3799.9879519508 -1.54E-04
12 OT DIIS 0.15E+00 1.4 0.00000284 -3799.9879982750 -4.63E-05
13 OT DIIS 0.15E+00 1.4 0.00000181 -3799.9880114469 -1.32E-05
14 OT DIIS 0.15E+00 1.4 0.00000123 -3799.9880162598 -4.81E-06
15 OT DIIS 0.15E+00 1.4 0.00000089 -3799.9880183826 -2.12E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000454 -0.0000000454
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000460
Total charge density g-space grids: -0.0000000460
Overlap energy of the core charge distribution: 0.00001325076490
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.42297435903492
Hartree energy: 4107.31770223916828
Exchange-correlation energy: -928.25462384963680
Total energy: -3799.98801838264717
outer SCF iter = 1 RMS gradient = 0.89E-06 energy = -3799.9880183826
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.988018382647169
MD| ***************************************************************************
MD| Step number 26548
MD| Time [fs] 13274.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.402980 22.738652
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998801838E+04 -0.380000076669E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00246267 -3794.3984603337 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142413 -3797.6304266661 -3.23E+00
3 OT DIIS 0.15E+00 1.4 0.00056456 -3799.3956572907 -1.77E+00
4 OT DIIS 0.15E+00 1.4 0.00031602 -3799.7627525398 -3.67E-01
5 OT DIIS 0.15E+00 1.4 0.00018351 -3799.9146704055 -1.52E-01
6 OT DIIS 0.15E+00 1.4 0.00009615 -3799.9773440536 -6.27E-02
7 OT DIIS 0.15E+00 1.4 0.00005313 -3799.9938266833 -1.65E-02
8 OT DIIS 0.15E+00 1.4 0.00002779 -3799.9990136845 -5.19E-03
9 OT DIIS 0.15E+00 1.4 0.00001464 -3800.0004473030 -1.43E-03
10 OT DIIS 0.15E+00 1.4 0.00000906 -3800.0007977740 -3.50E-04
11 OT DIIS 0.15E+00 1.4 0.00000483 -3800.0009544096 -1.57E-04
12 OT DIIS 0.15E+00 1.5 0.00000325 -3800.0009905029 -3.61E-05
13 OT DIIS 0.15E+00 1.4 0.00000180 -3800.0010104607 -2.00E-05
14 OT DIIS 0.15E+00 1.4 0.00000122 -3800.0010153854 -4.92E-06
15 OT DIIS 0.15E+00 1.4 0.00000090 -3800.0010174630 -2.08E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000574 -0.0000000574
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000581
Total charge density g-space grids: -0.0000000581
Overlap energy of the core charge distribution: 0.00001530581247
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.34612102808296
Hartree energy: 4106.62865722266542
Exchange-correlation energy: -928.50172663757894
Total energy: -3800.00101746299697
outer SCF iter = 1 RMS gradient = 0.90E-06 energy = -3800.0010174630
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.001017462996970
MD| ***************************************************************************
MD| Step number 26556
MD| Time [fs] 13278.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.824835 22.738841
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000101746E+04 -0.380000076673E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00238928 -3794.7709101348 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137518 -3797.8088739654 -3.04E+00
3 OT DIIS 0.15E+00 1.4 0.00054180 -3799.4443679853 -1.64E+00
4 OT DIIS 0.15E+00 1.4 0.00030214 -3799.7812805340 -3.37E-01
5 OT DIIS 0.15E+00 1.4 0.00017661 -3799.9183756177 -1.37E-01
6 OT DIIS 0.15E+00 1.4 0.00009243 -3799.9759146459 -5.75E-02
7 OT DIIS 0.15E+00 1.4 0.00005065 -3799.9910365809 -1.51E-02
8 OT DIIS 0.15E+00 1.4 0.00002649 -3799.9957190340 -4.68E-03
9 OT DIIS 0.15E+00 1.4 0.00001368 -3799.9970277848 -1.31E-03
10 OT DIIS 0.15E+00 1.4 0.00000874 -3799.9973201915 -2.92E-04
11 OT DIIS 0.15E+00 1.4 0.00000483 -3799.9974626303 -1.42E-04
12 OT DIIS 0.15E+00 1.4 0.00000263 -3799.9975084349 -4.58E-05
13 OT DIIS 0.15E+00 1.4 0.00000167 -3799.9975201446 -1.17E-05
14 OT DIIS 0.15E+00 1.4 0.00000117 -3799.9975242198 -4.08E-06
15 OT DIIS 0.15E+00 1.4 0.00000083 -3799.9975263405 -2.12E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000333 -0.0000000333
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000339
Total charge density g-space grids: -0.0000000339
Overlap energy of the core charge distribution: 0.00001240769300
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.00303822981823
Hartree energy: 4106.90707899792596
Exchange-correlation energy: -928.43357159398192
Total energy: -3799.99752634052356
outer SCF iter = 1 RMS gradient = 0.83E-06 energy = -3799.9975263405
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.997526340523564
MD| ***************************************************************************
MD| Step number 26564
MD| Time [fs] 13282.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.207910 22.739097
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999752634E+04 -0.380000076617E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00235830 -3794.8208039632 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00136726 -3797.7874846655 -2.97E+00
3 OT DIIS 0.15E+00 1.4 0.00054021 -3799.4201000250 -1.63E+00
4 OT DIIS 0.15E+00 1.4 0.00030316 -3799.7566652309 -3.37E-01
5 OT DIIS 0.15E+00 1.4 0.00017248 -3799.8999409180 -1.43E-01
6 OT DIIS 0.15E+00 1.4 0.00008967 -3799.9556442723 -5.57E-02
7 OT DIIS 0.15E+00 1.4 0.00005007 -3799.9698247336 -1.42E-02
8 OT DIIS 0.15E+00 1.4 0.00002663 -3799.9743973681 -4.57E-03
9 OT DIIS 0.15E+00 1.4 0.00001401 -3799.9757218239 -1.32E-03
10 OT DIIS 0.15E+00 1.4 0.00000828 -3799.9760624841 -3.41E-04
11 OT DIIS 0.15E+00 1.4 0.00000457 -3799.9761900992 -1.28E-04
12 OT DIIS 0.15E+00 1.4 0.00000308 -3799.9762226921 -3.26E-05
13 OT DIIS 0.15E+00 1.4 0.00000161 -3799.9762415498 -1.89E-05
14 OT DIIS 0.15E+00 1.4 0.00000107 -3799.9762456525 -4.10E-06
15 OT DIIS 0.15E+00 1.4 0.00000077 -3799.9762474084 -1.76E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999734 0.0000000266
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000260
Total charge density g-space grids: 0.0000000260
Overlap energy of the core charge distribution: 0.00001084660328
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.10484284573795
Hartree energy: 4107.58762080089855
Exchange-correlation energy: -928.19463751962553
Total energy: -3799.97624740836454
outer SCF iter = 1 RMS gradient = 0.77E-06 energy = -3799.9762474084
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.976247408364543
MD| ***************************************************************************
MD| Step number 26572
MD| Time [fs] 13286.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.606398 22.739248
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997624741E+04 -0.380000076190E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00240724 -3794.6223381058 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139319 -3797.7119254162 -3.09E+00
3 OT DIIS 0.15E+00 1.4 0.00055063 -3799.4025365746 -1.69E+00
4 OT DIIS 0.15E+00 1.4 0.00030844 -3799.7514780868 -3.49E-01
5 OT DIIS 0.15E+00 1.4 0.00017864 -3799.8963798948 -1.45E-01
6 OT DIIS 0.15E+00 1.4 0.00009331 -3799.9557073182 -5.93E-02
7 OT DIIS 0.15E+00 1.4 0.00005136 -3799.9711631589 -1.55E-02
8 OT DIIS 0.15E+00 1.4 0.00002695 -3799.9759848359 -4.82E-03
9 OT DIIS 0.15E+00 1.4 0.00001393 -3799.9773438755 -1.36E-03
10 OT DIIS 0.15E+00 1.4 0.00000880 -3799.9776498510 -3.06E-04
11 OT DIIS 0.15E+00 1.4 0.00000468 -3799.9777963514 -1.47E-04
12 OT DIIS 0.15E+00 1.4 0.00000292 -3799.9778328059 -3.65E-05
13 OT DIIS 0.15E+00 1.4 0.00000174 -3799.9778470637 -1.43E-05
14 OT DIIS 0.15E+00 1.4 0.00000116 -3799.9778513353 -4.27E-06
15 OT DIIS 0.15E+00 1.4 0.00000084 -3799.9778530240 -1.69E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001343 -0.0000001343
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001349
Total charge density g-space grids: -0.0000001349
Overlap energy of the core charge distribution: 0.00001452858499
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.46961739128346
Hartree energy: 4106.60314871807532
Exchange-correlation energy: -928.57654927995168
Total energy: -3799.97785302398643
outer SCF iter = 1 RMS gradient = 0.84E-06 energy = -3799.9778530240
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.977853023986427
MD| ***************************************************************************
MD| Step number 26580
MD| Time [fs] 13290.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.716607 22.739418
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997785302E+04 -0.380000075792E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243444 -3794.5502058885 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140526 -3797.7075051566 -3.16E+00
3 OT DIIS 0.15E+00 1.4 0.00055247 -3799.4210605615 -1.71E+00
4 OT DIIS 0.15E+00 1.4 0.00030944 -3799.7704237941 -3.49E-01
5 OT DIIS 0.15E+00 1.4 0.00018127 -3799.9141968164 -1.44E-01
6 OT DIIS 0.15E+00 1.4 0.00009436 -3799.9752686684 -6.11E-02
7 OT DIIS 0.15E+00 1.4 0.00005219 -3799.9910453609 -1.58E-02
8 OT DIIS 0.15E+00 1.4 0.00002735 -3799.9960434259 -5.00E-03
9 OT DIIS 0.15E+00 1.4 0.00001405 -3799.9974478302 -1.40E-03
10 OT DIIS 0.15E+00 1.4 0.00000891 -3799.9977561704 -3.08E-04
11 OT DIIS 0.15E+00 1.4 0.00000482 -3799.9979049034 -1.49E-04
12 OT DIIS 0.15E+00 1.4 0.00000288 -3799.9979460819 -4.12E-05
13 OT DIIS 0.15E+00 1.4 0.00000179 -3799.9979598233 -1.37E-05
14 OT DIIS 0.15E+00 1.4 0.00000121 -3799.9979644351 -4.61E-06
15 OT DIIS 0.15E+00 1.4 0.00000087 -3799.9979663719 -1.94E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001254 -0.0000001254
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001260
Total charge density g-space grids: -0.0000001260
Overlap energy of the core charge distribution: 0.00001634421882
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.85020976554006
Hartree energy: 4107.01494895678661
Exchange-correlation energy: -928.38905705645391
Total energy: -3799.99796637188729
outer SCF iter = 1 RMS gradient = 0.87E-06 energy = -3799.9979663719
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.997966371887287
MD| ***************************************************************************
MD| Step number 26588
MD| Time [fs] 13294.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.393236 22.739532
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999796637E+04 -0.380000075743E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00244634 -3794.4857762741 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141519 -3797.6764384964 -3.19E+00
3 OT DIIS 0.15E+00 1.4 0.00055458 -3799.4184783340 -1.74E+00
4 OT DIIS 0.15E+00 1.4 0.00031133 -3799.7698757618 -3.51E-01
5 OT DIIS 0.15E+00 1.4 0.00018141 -3799.9164955411 -1.47E-01
6 OT DIIS 0.15E+00 1.4 0.00009454 -3799.9778384636 -6.13E-02
7 OT DIIS 0.15E+00 1.4 0.00005219 -3799.9937470448 -1.59E-02
8 OT DIIS 0.15E+00 1.4 0.00002741 -3799.9987456140 -5.00E-03
9 OT DIIS 0.15E+00 1.4 0.00001434 -3800.0001514347 -1.41E-03
10 OT DIIS 0.15E+00 1.4 0.00000902 -3800.0004822431 -3.31E-04
11 OT DIIS 0.15E+00 1.4 0.00000482 -3800.0006383742 -1.56E-04
12 OT DIIS 0.15E+00 1.4 0.00000316 -3800.0006758450 -3.75E-05
13 OT DIIS 0.15E+00 1.4 0.00000183 -3800.0006940126 -1.82E-05
14 OT DIIS 0.15E+00 1.4 0.00000124 -3800.0006989774 -4.96E-06
15 OT DIIS 0.15E+00 1.4 0.00000092 -3800.0007010664 -2.09E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000528 -0.0000000528
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000535
Total charge density g-space grids: -0.0000000535
Overlap energy of the core charge distribution: 0.00001134192785
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.87497727533446
Hartree energy: 4106.97309638095430
Exchange-correlation energy: -928.37470168266350
Total energy: -3800.00070106642488
outer SCF iter = 1 RMS gradient = 0.92E-06 energy = -3800.0007010664
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.000701066424881
MD| ***************************************************************************
MD| Step number 26596
MD| Time [fs] 13298.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.923207 22.739737
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000070107E+04 -0.380000075742E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00248998 -3794.2872383205 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00144090 -3797.5941255648 -3.31E+00
3 OT DIIS 0.15E+00 1.4 0.00056427 -3799.4002600892 -1.81E+00
4 OT DIIS 0.15E+00 1.4 0.00031863 -3799.7644768259 -3.64E-01
5 OT DIIS 0.15E+00 1.4 0.00018697 -3799.9180653242 -1.54E-01
6 OT DIIS 0.15E+00 1.4 0.00009810 -3799.9833414678 -6.53E-02
7 OT DIIS 0.15E+00 1.4 0.00005430 -3800.0005121297 -1.72E-02
8 OT DIIS 0.15E+00 1.4 0.00002858 -3800.0059466384 -5.43E-03
9 OT DIIS 0.15E+00 1.4 0.00001483 -3800.0074895480 -1.54E-03
10 OT DIIS 0.15E+00 1.4 0.00000956 -3800.0078350888 -3.46E-04
11 OT DIIS 0.15E+00 1.4 0.00000532 -3800.0080086321 -1.74E-04
12 OT DIIS 0.15E+00 1.4 0.00000315 -3800.0080629639 -5.43E-05
13 OT DIIS 0.15E+00 1.4 0.00000212 -3800.0080798152 -1.69E-05
14 OT DIIS 0.15E+00 1.4 0.00000152 -3800.0080871090 -7.29E-06
15 OT DIIS 0.15E+00 1.4 0.00000115 -3800.0080908067 -3.70E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000000969 -0.0000000969
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000975
Total charge density g-space grids: -0.0000000975
Overlap energy of the core charge distribution: 0.00001189690613
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.12258185536211
Hartree energy: 4106.80724672021643
Exchange-correlation energy: -928.46384689723402
Total energy: -3800.00809080672798
outer SCF iter = 1 RMS gradient = 0.12E-05 energy = -3800.0080908067
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.1 0.00000082 -3800.0080935626 -2.76E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000000969 -0.0000000969
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000975
Total charge density g-space grids: -0.0000000975
Overlap energy of the core charge distribution: 0.00001189690613
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.12302317337344
Hartree energy: 4106.80690021970622
Exchange-correlation energy: -928.46394447058947
Total energy: -3800.00809356258242
outer SCF iter = 2 RMS gradient = 0.82E-06 energy = -3800.0080935626
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.008093562582417
MD| ***************************************************************************
MD| Step number 26604
MD| Time [fs] 13302.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.268182 22.740175
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000809356E+04 -0.380000075869E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00244857 -3794.4245350279 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142168 -3797.6251981381 -3.20E+00
3 OT DIIS 0.15E+00 1.4 0.00056174 -3799.3927092112 -1.77E+00
4 OT DIIS 0.15E+00 1.4 0.00031741 -3799.7562344159 -3.64E-01
5 OT DIIS 0.15E+00 1.4 0.00018331 -3799.9115218550 -1.55E-01
6 OT DIIS 0.15E+00 1.4 0.00009628 -3799.9743175467 -6.28E-02
7 OT DIIS 0.15E+00 1.4 0.00005368 -3799.9907842313 -1.65E-02
8 OT DIIS 0.15E+00 1.4 0.00002823 -3799.9960972305 -5.31E-03
9 OT DIIS 0.15E+00 1.4 0.00001458 -3799.9975948901 -1.50E-03
10 OT DIIS 0.15E+00 1.4 0.00000909 -3799.9979357803 -3.41E-04
11 OT DIIS 0.15E+00 1.4 0.00000478 -3799.9980921350 -1.56E-04
12 OT DIIS 0.15E+00 1.4 0.00000310 -3799.9981279094 -3.58E-05
13 OT DIIS 0.15E+00 1.4 0.00000177 -3799.9981446736 -1.68E-05
14 OT DIIS 0.15E+00 1.4 0.00000115 -3799.9981491143 -4.44E-06
15 OT DIIS 0.15E+00 1.4 0.00000082 -3799.9981507650 -1.65E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001770 -0.0000001770
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001776
Total charge density g-space grids: -0.0000001776
Overlap energy of the core charge distribution: 0.00001636266565
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.53042595488023
Hartree energy: 4107.25605158300550
Exchange-correlation energy: -928.31056028357023
Total energy: -3799.99815076499635
outer SCF iter = 1 RMS gradient = 0.82E-06 energy = -3799.9981507650
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.998150764996353
MD| ***************************************************************************
MD| Step number 26612
MD| Time [fs] 13306.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.451174 22.740297
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999815076E+04 -0.380000075824E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00233265 -3794.9214587425 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00135047 -3797.8233760294 -2.90E+00
3 OT DIIS 0.15E+00 1.4 0.00053448 -3799.4121627290 -1.59E+00
4 OT DIIS 0.15E+00 1.4 0.00029793 -3799.7419079418 -3.30E-01
5 OT DIIS 0.15E+00 1.4 0.00017460 -3799.8752962328 -1.33E-01
6 OT DIIS 0.15E+00 1.4 0.00009235 -3799.9314903886 -5.62E-02
7 OT DIIS 0.15E+00 1.4 0.00005064 -3799.9467511967 -1.53E-02
8 OT DIIS 0.15E+00 1.4 0.00002656 -3799.9514648302 -4.71E-03
9 OT DIIS 0.15E+00 1.4 0.00001385 -3799.9527896588 -1.32E-03
10 OT DIIS 0.15E+00 1.4 0.00000891 -3799.9530914991 -3.02E-04
11 OT DIIS 0.15E+00 1.4 0.00000502 -3799.9532420843 -1.51E-04
12 OT DIIS 0.15E+00 1.4 0.00000299 -3799.9532908905 -4.88E-05
13 OT DIIS 0.15E+00 1.4 0.00000203 -3799.9533062819 -1.54E-05
14 OT DIIS 0.15E+00 1.4 0.00000144 -3799.9533131218 -6.84E-06
15 OT DIIS 0.15E+00 1.4 0.00000110 -3799.9533164112 -3.29E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000000592 -0.0000000592
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000598
Total charge density g-space grids: -0.0000000598
Overlap energy of the core charge distribution: 0.00001325765076
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.78892068666482
Hartree energy: 4107.10482729878277
Exchange-correlation energy: -928.37299327234518
Total energy: -3799.95331641122448
outer SCF iter = 1 RMS gradient = 0.11E-05 energy = -3799.9533164112
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000077 -3799.9533189547 -2.54E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000000592 -0.0000000592
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000598
Total charge density g-space grids: -0.0000000598
Overlap energy of the core charge distribution: 0.00001325765076
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.78963414688042
Hartree energy: 4107.10424701096508
Exchange-correlation energy: -928.37312898817027
Total energy: -3799.95331895465142
outer SCF iter = 2 RMS gradient = 0.77E-06 energy = -3799.9533189547
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.953318954651422
MD| ***************************************************************************
MD| Step number 26620
MD| Time [fs] 13310.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.159777 22.740715
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379995331895E+04 -0.380000075005E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00235035 -3794.8612392665 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00135641 -3797.8020787002 -2.94E+00
3 OT DIIS 0.15E+00 1.4 0.00053920 -3799.3998109064 -1.60E+00
4 OT DIIS 0.15E+00 1.4 0.00030024 -3799.7341565012 -3.34E-01
5 OT DIIS 0.15E+00 1.4 0.00017407 -3799.8705357701 -1.36E-01
6 OT DIIS 0.15E+00 1.4 0.00009057 -3799.9266999027 -5.62E-02
7 OT DIIS 0.15E+00 1.4 0.00005010 -3799.9412086696 -1.45E-02
8 OT DIIS 0.15E+00 1.4 0.00002641 -3799.9457770943 -4.57E-03
9 OT DIIS 0.15E+00 1.4 0.00001384 -3799.9470707171 -1.29E-03
10 OT DIIS 0.15E+00 1.4 0.00000835 -3799.9473912677 -3.21E-04
11 OT DIIS 0.15E+00 1.4 0.00000454 -3799.9475219954 -1.31E-04
12 OT DIIS 0.15E+00 1.4 0.00000310 -3799.9475535380 -3.15E-05
13 OT DIIS 0.15E+00 1.4 0.00000165 -3799.9475726805 -1.91E-05
14 OT DIIS 0.15E+00 1.4 0.00000112 -3799.9475770724 -4.39E-06
15 OT DIIS 0.15E+00 1.4 0.00000083 -3799.9475790172 -1.94E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001081 -0.0000001081
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001087
Total charge density g-space grids: -0.0000001087
Overlap energy of the core charge distribution: 0.00001158754091
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.02343960092549
Hartree energy: 4106.93886923056561
Exchange-correlation energy: -928.43581505428165
Total energy: -3799.94757901722778
outer SCF iter = 1 RMS gradient = 0.83E-06 energy = -3799.9475790172
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.947579017227781
MD| ***************************************************************************
MD| Step number 26628
MD| Time [fs] 13314.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.352756 22.740993
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379994757902E+04 -0.380000074089E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00248813 -3794.2519363138 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00143662 -3797.5502925200 -3.30E+00
3 OT DIIS 0.15E+00 1.4 0.00056714 -3799.3413022054 -1.79E+00
4 OT DIIS 0.15E+00 1.4 0.00031868 -3799.7099986483 -3.69E-01
5 OT DIIS 0.15E+00 1.4 0.00018842 -3799.8618463070 -1.52E-01
6 OT DIIS 0.15E+00 1.4 0.00009883 -3799.9278081287 -6.60E-02
7 OT DIIS 0.15E+00 1.4 0.00005415 -3799.9452851702 -1.75E-02
8 OT DIIS 0.15E+00 1.4 0.00002824 -3799.9506632730 -5.38E-03
9 OT DIIS 0.15E+00 1.4 0.00001466 -3799.9521465932 -1.48E-03
10 OT DIIS 0.15E+00 1.4 0.00000924 -3799.9524867372 -3.40E-04
11 OT DIIS 0.15E+00 1.4 0.00000503 -3799.9526463869 -1.60E-04
12 OT DIIS 0.15E+00 1.5 0.00000284 -3799.9526936586 -4.73E-05
13 OT DIIS 0.15E+00 1.4 0.00000180 -3799.9527066315 -1.30E-05
14 OT DIIS 0.15E+00 1.4 0.00000121 -3799.9527113582 -4.73E-06
15 OT DIIS 0.15E+00 1.4 0.00000086 -3799.9527133291 -1.97E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000484 -0.0000000484
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000491
Total charge density g-space grids: -0.0000000491
Overlap energy of the core charge distribution: 0.00001119518578
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.68138478653236
Hartree energy: 4107.16294232173368
Exchange-correlation energy: -928.32296725055267
Total energy: -3799.95271332907987
outer SCF iter = 1 RMS gradient = 0.86E-06 energy = -3799.9527133291
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.952713329079870
MD| ***************************************************************************
MD| Step number 26636
MD| Time [fs] 13318.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.859398 22.741358
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379995271333E+04 -0.380000073262E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00252338 -3794.0532992074 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00146450 -3797.4536387865 -3.40E+00
3 OT DIIS 0.15E+00 1.4 0.00057225 -3799.3262129415 -1.87E+00
4 OT DIIS 0.15E+00 1.4 0.00032473 -3799.7011357801 -3.75E-01
5 OT DIIS 0.15E+00 1.4 0.00019033 -3799.8617574106 -1.61E-01
6 OT DIIS 0.15E+00 1.4 0.00009992 -3799.9298327127 -6.81E-02
7 OT DIIS 0.15E+00 1.4 0.00005551 -3799.9476992933 -1.79E-02
8 OT DIIS 0.15E+00 1.4 0.00002941 -3799.9533751302 -5.68E-03
9 OT DIIS 0.15E+00 1.4 0.00001531 -3799.9550042964 -1.63E-03
10 OT DIIS 0.15E+00 1.4 0.00000964 -3799.9553787069 -3.74E-04
11 OT DIIS 0.15E+00 1.4 0.00000519 -3799.9555540054 -1.75E-04
12 OT DIIS 0.15E+00 1.4 0.00000306 -3799.9556020855 -4.81E-05
13 OT DIIS 0.15E+00 1.4 0.00000196 -3799.9556168233 -1.47E-05
14 OT DIIS 0.15E+00 1.4 0.00000128 -3799.9556225074 -5.68E-06
15 OT DIIS 0.15E+00 1.4 0.00000092 -3799.9556246716 -2.16E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000361 -0.0000000361
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000367
Total charge density g-space grids: -0.0000000367
Overlap energy of the core charge distribution: 0.00001500704850
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.42139358597888
Hartree energy: 4107.35731869252413
Exchange-correlation energy: -928.26026757512773
Total energy: -3799.95562467155469
outer SCF iter = 1 RMS gradient = 0.92E-06 energy = -3799.9556246716
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.955624671554688
MD| ***************************************************************************
MD| Step number 26644
MD| Time [fs] 13322.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.905987 22.741558
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379995562467E+04 -0.380000072487E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243996 -3794.4441694931 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141777 -3797.6242205105 -3.18E+00
3 OT DIIS 0.15E+00 1.4 0.00055505 -3799.3830401304 -1.76E+00
4 OT DIIS 0.15E+00 1.4 0.00031494 -3799.7367663681 -3.54E-01
5 OT DIIS 0.15E+00 1.4 0.00018047 -3799.8909040757 -1.54E-01
6 OT DIIS 0.15E+00 1.4 0.00009395 -3799.9519880778 -6.11E-02
7 OT DIIS 0.15E+00 1.4 0.00005269 -3799.9674920131 -1.55E-02
8 OT DIIS 0.15E+00 1.4 0.00002808 -3799.9725528570 -5.06E-03
9 OT DIIS 0.15E+00 1.4 0.00001461 -3799.9740372049 -1.48E-03
10 OT DIIS 0.15E+00 1.4 0.00000914 -3799.9743826769 -3.45E-04
11 OT DIIS 0.15E+00 1.4 0.00000487 -3799.9745426787 -1.60E-04
12 OT DIIS 0.15E+00 1.4 0.00000318 -3799.9745805831 -3.79E-05
13 OT DIIS 0.15E+00 1.4 0.00000193 -3799.9745979941 -1.74E-05
14 OT DIIS 0.15E+00 1.4 0.00000127 -3799.9746037084 -5.71E-06
15 OT DIIS 0.15E+00 1.4 0.00000093 -3799.9746059300 -2.22E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000002572 -0.0000002572
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000002578
Total charge density g-space grids: -0.0000002578
Overlap energy of the core charge distribution: 0.00001329662926
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.71951784853445
Hartree energy: 4107.15346611629411
Exchange-correlation energy: -928.37351880949291
Total energy: -3799.97460593001369
outer SCF iter = 1 RMS gradient = 0.93E-06 energy = -3799.9746059300
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.974605930013695
MD| ***************************************************************************
MD| Step number 26652
MD| Time [fs] 13326.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.532053 22.741694
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997460593E+04 -0.380000072038E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00238844 -3794.7221564326 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138259 -3797.7643887792 -3.04E+00
3 OT DIIS 0.15E+00 1.4 0.00054523 -3799.4292330756 -1.66E+00
4 OT DIIS 0.15E+00 1.4 0.00030635 -3799.7706913064 -3.41E-01
5 OT DIIS 0.15E+00 1.4 0.00017855 -3799.9128229467 -1.42E-01
6 OT DIIS 0.15E+00 1.4 0.00009359 -3799.9719369310 -5.91E-02
7 OT DIIS 0.15E+00 1.4 0.00005164 -3799.9874984037 -1.56E-02
8 OT DIIS 0.15E+00 1.4 0.00002707 -3799.9923911486 -4.89E-03
9 OT DIIS 0.15E+00 1.4 0.00001397 -3799.9937639267 -1.37E-03
10 OT DIIS 0.15E+00 1.4 0.00000881 -3799.9940724141 -3.08E-04
11 OT DIIS 0.15E+00 1.4 0.00000472 -3799.9942181441 -1.46E-04
12 OT DIIS 0.15E+00 1.4 0.00000288 -3799.9942564391 -3.83E-05
13 OT DIIS 0.15E+00 1.4 0.00000176 -3799.9942701810 -1.37E-05
14 OT DIIS 0.15E+00 1.4 0.00000116 -3799.9942745922 -4.41E-06
15 OT DIIS 0.15E+00 1.4 0.00000083 -3799.9942763258 -1.73E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001758 -0.0000001758
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001764
Total charge density g-space grids: -0.0000001764
Overlap energy of the core charge distribution: 0.00000942030267
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.39690956356208
Hartree energy: 4107.35554680168025
Exchange-correlation energy: -928.27265772939518
Total energy: -3799.99427632582865
outer SCF iter = 1 RMS gradient = 0.83E-06 energy = -3799.9942763258
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.994276325828650
MD| ***************************************************************************
MD| Step number 26660
MD| Time [fs] 13330.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.732056 22.741863
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999427633E+04 -0.380000071928E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00240578 -3794.6275288624 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139456 -3797.7144198590 -3.09E+00
3 OT DIIS 0.15E+00 1.4 0.00055489 -3799.4118186680 -1.70E+00
4 OT DIIS 0.15E+00 1.4 0.00031000 -3799.7668938818 -3.55E-01
5 OT DIIS 0.15E+00 1.4 0.00018071 -3799.9122677571 -1.45E-01
6 OT DIIS 0.15E+00 1.4 0.00009480 -3799.9729863321 -6.07E-02
7 OT DIIS 0.15E+00 1.4 0.00005252 -3799.9890570147 -1.61E-02
8 OT DIIS 0.15E+00 1.4 0.00002767 -3799.9941523854 -5.10E-03
9 OT DIIS 0.15E+00 1.4 0.00001461 -3799.9955862452 -1.43E-03
10 OT DIIS 0.15E+00 1.4 0.00000908 -3799.9959385940 -3.52E-04
11 OT DIIS 0.15E+00 1.4 0.00000495 -3799.9960970029 -1.58E-04
12 OT DIIS 0.15E+00 1.4 0.00000336 -3799.9961357364 -3.87E-05
13 OT DIIS 0.15E+00 1.4 0.00000191 -3799.9961576873 -2.20E-05
14 OT DIIS 0.15E+00 1.4 0.00000133 -3799.9961634465 -5.76E-06
15 OT DIIS 0.15E+00 1.4 0.00000099 -3799.9961660903 -2.64E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000038 -0.0000000038
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000044
Total charge density g-space grids: -0.0000000044
Overlap energy of the core charge distribution: 0.00001301397399
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.21033765715674
Hartree energy: 4107.47030250456373
Exchange-correlation energy: -928.20273488399152
Total energy: -3799.99616609027498
outer SCF iter = 1 RMS gradient = 0.99E-06 energy = -3799.9961660903
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.996166090274983
MD| ***************************************************************************
MD| Step number 26668
MD| Time [fs] 13334.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.022200 22.742083
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999616609E+04 -0.380000071850E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00244100 -3794.4909763747 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140953 -3797.6657810580 -3.17E+00
3 OT DIIS 0.15E+00 1.4 0.00055829 -3799.3894830095 -1.72E+00
4 OT DIIS 0.15E+00 1.4 0.00031348 -3799.7459047962 -3.56E-01
5 OT DIIS 0.15E+00 1.4 0.00019068 -3799.8871382901 -1.41E-01
6 OT DIIS 0.15E+00 1.4 0.00010036 -3799.9540857412 -6.69E-02
7 OT DIIS 0.15E+00 1.4 0.00005451 -3799.9722653208 -1.82E-02
8 OT DIIS 0.15E+00 1.4 0.00002817 -3799.9777706574 -5.51E-03
9 OT DIIS 0.15E+00 1.4 0.00001459 -3799.9792578944 -1.49E-03
10 OT DIIS 0.15E+00 1.4 0.00000936 -3799.9795898946 -3.32E-04
11 OT DIIS 0.15E+00 1.4 0.00000515 -3799.9797551916 -1.65E-04
12 OT DIIS 0.15E+00 1.4 0.00000294 -3799.9798057132 -5.05E-05
13 OT DIIS 0.15E+00 1.4 0.00000183 -3799.9798209661 -1.53E-05
14 OT DIIS 0.15E+00 1.4 0.00000128 -3799.9798259970 -5.03E-06
15 OT DIIS 0.15E+00 1.4 0.00000097 -3799.9798283358 -2.34E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999651 0.0000000349
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000343
Total charge density g-space grids: 0.0000000343
Overlap energy of the core charge distribution: 0.00001883992252
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.87376200149356
Hartree energy: 4106.26753685794210
Exchange-correlation energy: -928.64706165313896
Total energy: -3799.97982833575861
outer SCF iter = 1 RMS gradient = 0.97E-06 energy = -3799.9798283358
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.979828335758612
MD| ***************************************************************************
MD| Step number 26676
MD| Time [fs] 13338.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.859337 22.742274
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997982834E+04 -0.380000071493E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00247487 -3794.2971022179 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00143442 -3797.5658139516 -3.27E+00
3 OT DIIS 0.15E+00 1.4 0.00056252 -3799.3595552984 -1.79E+00
4 OT DIIS 0.15E+00 1.4 0.00031863 -3799.7217825676 -3.62E-01
5 OT DIIS 0.15E+00 1.4 0.00018725 -3799.8754874519 -1.54E-01
6 OT DIIS 0.15E+00 1.4 0.00009807 -3799.9410673479 -6.56E-02
7 OT DIIS 0.15E+00 1.4 0.00005451 -3799.9581866094 -1.71E-02
8 OT DIIS 0.15E+00 1.4 0.00002874 -3799.9636391039 -5.45E-03
9 OT DIIS 0.15E+00 1.4 0.00001489 -3799.9651844006 -1.55E-03
10 OT DIIS 0.15E+00 1.4 0.00000931 -3799.9655380438 -3.54E-04
11 OT DIIS 0.15E+00 1.4 0.00000501 -3799.9657003110 -1.62E-04
12 OT DIIS 0.15E+00 1.4 0.00000306 -3799.9657433153 -4.30E-05
13 OT DIIS 0.15E+00 1.4 0.00000190 -3799.9657586625 -1.53E-05
14 OT DIIS 0.15E+00 1.4 0.00000122 -3799.9657639932 -5.33E-06
15 OT DIIS 0.15E+00 1.4 0.00000088 -3799.9657659062 -1.91E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000344 -0.0000000344
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000350
Total charge density g-space grids: -0.0000000350
Overlap energy of the core charge distribution: 0.00001173543003
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.07613124315503
Hartree energy: 4107.57995456506251
Exchange-correlation energy: -928.14777906783763
Total energy: -3799.96576590616814
outer SCF iter = 1 RMS gradient = 0.88E-06 energy = -3799.9657659062
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.965765906168144
MD| ***************************************************************************
MD| Step number 26684
MD| Time [fs] 13342.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.860396 22.742464
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379996576591E+04 -0.380000070896E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00249644 -3794.1625509421 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00145321 -3797.4930182541 -3.33E+00
3 OT DIIS 0.15E+00 1.4 0.00057298 -3799.3453291615 -1.85E+00
4 OT DIIS 0.15E+00 1.4 0.00032347 -3799.7234318836 -3.78E-01
5 OT DIIS 0.15E+00 1.4 0.00018583 -3799.8847373741 -1.61E-01
6 OT DIIS 0.15E+00 1.4 0.00009770 -3799.9488196155 -6.41E-02
7 OT DIIS 0.15E+00 1.4 0.00005454 -3799.9656982249 -1.69E-02
8 OT DIIS 0.15E+00 1.4 0.00002872 -3799.9711607726 -5.46E-03
9 OT DIIS 0.15E+00 1.4 0.00001504 -3799.9727116806 -1.55E-03
10 OT DIIS 0.15E+00 1.4 0.00000954 -3799.9730778823 -3.66E-04
11 OT DIIS 0.15E+00 1.4 0.00000532 -3799.9732546068 -1.77E-04
12 OT DIIS 0.15E+00 1.4 0.00000376 -3799.9732989316 -4.43E-05
13 OT DIIS 0.15E+00 1.4 0.00000224 -3799.9733283923 -2.95E-05
14 OT DIIS 0.15E+00 1.4 0.00000157 -3799.9733375323 -9.14E-06
15 OT DIIS 0.15E+00 1.4 0.00000122 -3799.9733415652 -4.03E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000001261 -0.0000001261
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001267
Total charge density g-space grids: -0.0000001267
Overlap energy of the core charge distribution: 0.00001197013712
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.84085199147285
Hartree energy: 4107.06230135555779
Exchange-correlation energy: -928.40242250038841
Total energy: -3799.97334156519992
outer SCF iter = 1 RMS gradient = 0.12E-05 energy = -3799.9733415652
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000088 -3799.9733448154 -3.25E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000001261 -0.0000001261
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001267
Total charge density g-space grids: -0.0000001267
Overlap energy of the core charge distribution: 0.00001197013712
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.84135312144008
Hartree energy: 4107.06191690747619
Exchange-correlation energy: -928.40254243250138
Total energy: -3799.97334481542703
outer SCF iter = 2 RMS gradient = 0.88E-06 energy = -3799.9733448154
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.973344815427026
MD| ***************************************************************************
MD| Step number 26692
MD| Time [fs] 13346.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.159059 22.742876
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997334482E+04 -0.380000070429E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00247967 -3794.3178552951 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00143404 -3797.5961569217 -3.28E+00
3 OT DIIS 0.15E+00 1.4 0.00056469 -3799.3837772825 -1.79E+00
4 OT DIIS 0.15E+00 1.4 0.00031756 -3799.7486958635 -3.65E-01
5 OT DIIS 0.15E+00 1.4 0.00018661 -3799.8997285524 -1.51E-01
6 OT DIIS 0.15E+00 1.4 0.00009757 -3799.9640940696 -6.44E-02
7 OT DIIS 0.15E+00 1.4 0.00005363 -3799.9809560033 -1.69E-02
8 OT DIIS 0.15E+00 1.4 0.00002809 -3799.9861874500 -5.23E-03
9 OT DIIS 0.15E+00 1.4 0.00001460 -3799.9876496320 -1.46E-03
10 OT DIIS 0.15E+00 1.4 0.00000916 -3799.9879872883 -3.38E-04
11 OT DIIS 0.15E+00 1.4 0.00000501 -3799.9881435100 -1.56E-04
12 OT DIIS 0.15E+00 1.4 0.00000286 -3799.9881902912 -4.68E-05
13 OT DIIS 0.15E+00 1.4 0.00000186 -3799.9882033263 -1.30E-05
14 OT DIIS 0.15E+00 1.4 0.00000123 -3799.9882085471 -5.22E-06
15 OT DIIS 0.15E+00 1.4 0.00000088 -3799.9882106424 -2.10E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000969 -0.0000000969
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000975
Total charge density g-space grids: -0.0000000975
Overlap energy of the core charge distribution: 0.00001365828921
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.11802098190765
Hartree energy: 4106.84856584924637
Exchange-correlation energy: -928.48072674990726
Total energy: -3799.98821064244203
outer SCF iter = 1 RMS gradient = 0.88E-06 energy = -3799.9882106424
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.988210642442027
MD| ***************************************************************************
MD| Step number 26700
MD| Time [fs] 13350.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.376694 22.742984
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998821064E+04 -0.380000070217E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00241799 -3794.5324093471 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140351 -3797.6536779834 -3.12E+00
3 OT DIIS 0.15E+00 1.4 0.00055429 -3799.3751478488 -1.72E+00
4 OT DIIS 0.15E+00 1.4 0.00031070 -3799.7290404921 -3.54E-01
5 OT DIIS 0.15E+00 1.4 0.00018162 -3799.8744226406 -1.45E-01
6 OT DIIS 0.15E+00 1.4 0.00009541 -3799.9354255720 -6.10E-02
7 OT DIIS 0.15E+00 1.4 0.00005287 -3799.9515897629 -1.62E-02
8 OT DIIS 0.15E+00 1.4 0.00002802 -3799.9567211262 -5.13E-03
9 OT DIIS 0.15E+00 1.4 0.00001482 -3799.9582001536 -1.48E-03
10 OT DIIS 0.15E+00 1.4 0.00000942 -3799.9585559657 -3.56E-04
11 OT DIIS 0.15E+00 1.4 0.00000520 -3799.9587275914 -1.72E-04
12 OT DIIS 0.15E+00 1.4 0.00000331 -3799.9587751263 -4.75E-05
13 OT DIIS 0.15E+00 1.4 0.00000215 -3799.9587941412 -1.90E-05
14 OT DIIS 0.15E+00 1.4 0.00000148 -3799.9588016671 -7.53E-06
15 OT DIIS 0.15E+00 1.4 0.00000111 -3799.9588048640 -3.20E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1779.9999998799 0.0000001201
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001195
Total charge density g-space grids: 0.0000001195
Overlap energy of the core charge distribution: 0.00001651274168
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.54510689126528
Hartree energy: 4107.98228868803199
Exchange-correlation energy: -928.01213257406016
Total energy: -3799.95880486399892
outer SCF iter = 1 RMS gradient = 0.11E-05 energy = -3799.9588048640
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.1 0.00000078 -3799.9588072066 -2.34E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1779.9999998799 0.0000001201
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001195
Total charge density g-space grids: 0.0000001195
Overlap energy of the core charge distribution: 0.00001651274168
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.54550801858568
Hartree energy: 4107.98195023564040
Exchange-correlation energy: -928.01219759155492
Total energy: -3799.95880720656487
outer SCF iter = 2 RMS gradient = 0.78E-06 energy = -3799.9588072066
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.958807206564870
MD| ***************************************************************************
MD| Step number 26708
MD| Time [fs] 13354.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.137484 22.743392
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379995880721E+04 -0.380000069504E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00239371 -3794.6329037685 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138904 -3797.6914084328 -3.06E+00
3 OT DIIS 0.15E+00 1.4 0.00054647 -3799.3764756884 -1.69E+00
4 OT DIIS 0.15E+00 1.4 0.00030782 -3799.7188514750 -3.42E-01
5 OT DIIS 0.15E+00 1.4 0.00017831 -3799.8631365025 -1.44E-01
6 OT DIIS 0.15E+00 1.4 0.00009293 -3799.9222053305 -5.91E-02
7 OT DIIS 0.15E+00 1.4 0.00005187 -3799.9374134288 -1.52E-02
8 OT DIIS 0.15E+00 1.4 0.00002732 -3799.9423394384 -4.93E-03
9 OT DIIS 0.15E+00 1.4 0.00001424 -3799.9437377931 -1.40E-03
10 OT DIIS 0.15E+00 1.4 0.00000892 -3799.9440633527 -3.26E-04
11 OT DIIS 0.15E+00 1.4 0.00000476 -3799.9442147811 -1.51E-04
12 OT DIIS 0.15E+00 1.4 0.00000308 -3799.9442515675 -3.68E-05
13 OT DIIS 0.15E+00 1.4 0.00000185 -3799.9442679620 -1.64E-05
14 OT DIIS 0.15E+00 1.4 0.00000122 -3799.9442731228 -5.16E-06
15 OT DIIS 0.15E+00 1.4 0.00000090 -3799.9442750909 -1.97E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999997745 0.0000002255
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000002249
Total charge density g-space grids: 0.0000002249
Overlap energy of the core charge distribution: 0.00001232392972
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.12245247090277
Hartree energy: 4106.13067201889407
Exchange-correlation energy: -928.72332752261832
Total energy: -3799.94427509086927
outer SCF iter = 1 RMS gradient = 0.90E-06 energy = -3799.9442750909
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.944275090869269
MD| ***************************************************************************
MD| Step number 26716
MD| Time [fs] 13358.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.605079 22.743538
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379994427509E+04 -0.380000068546E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00246725 -3794.3089438360 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142959 -3797.5565877915 -3.25E+00
3 OT DIIS 0.15E+00 1.4 0.00056350 -3799.3371558029 -1.78E+00
4 OT DIIS 0.15E+00 1.4 0.00032022 -3799.6997862816 -3.63E-01
5 OT DIIS 0.15E+00 1.4 0.00018821 -3799.8547462087 -1.55E-01
6 OT DIIS 0.15E+00 1.4 0.00009710 -3799.9214025189 -6.67E-02
7 OT DIIS 0.15E+00 1.4 0.00005345 -3799.9382007433 -1.68E-02
8 OT DIIS 0.15E+00 1.4 0.00002830 -3799.9434194746 -5.22E-03
9 OT DIIS 0.15E+00 1.4 0.00001480 -3799.9449224270 -1.50E-03
10 OT DIIS 0.15E+00 1.4 0.00000942 -3799.9452720487 -3.50E-04
11 OT DIIS 0.15E+00 1.4 0.00000516 -3799.9454418123 -1.70E-04
12 OT DIIS 0.15E+00 1.4 0.00000326 -3799.9454882305 -4.64E-05
13 OT DIIS 0.15E+00 1.4 0.00000202 -3799.9455070813 -1.89E-05
14 OT DIIS 0.15E+00 1.4 0.00000141 -3799.9455131953 -6.11E-06
15 OT DIIS 0.15E+00 1.4 0.00000104 -3799.9455161333 -2.94E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1779.9999999359 0.0000000641
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000635
Total charge density g-space grids: 0.0000000635
Overlap energy of the core charge distribution: 0.00000990217716
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.23433522103642
Hartree energy: 4107.47970858281951
Exchange-correlation energy: -928.18548545732745
Total energy: -3799.94551613327349
outer SCF iter = 1 RMS gradient = 0.10E-05 energy = -3799.9455161333
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000072 -3799.9455181689 -2.04E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1779.9999999359 0.0000000641
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000635
Total charge density g-space grids: 0.0000000635
Overlap energy of the core charge distribution: 0.00000990217716
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.23392943535600
Hartree energy: 4107.48004362099891
Exchange-correlation energy: -928.18541674540847
Total energy: -3799.94551816885541
outer SCF iter = 2 RMS gradient = 0.72E-06 energy = -3799.9455181689
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.945518168855415
MD| ***************************************************************************
MD| Step number 26724
MD| Time [fs] 13362.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.112320 22.743940
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379994551817E+04 -0.380000067611E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00252107 -3794.0189636344 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00146717 -3797.4171989036 -3.40E+00
3 OT DIIS 0.15E+00 1.4 0.00057770 -3799.3013916590 -1.88E+00
4 OT DIIS 0.15E+00 1.4 0.00032677 -3799.6825190350 -3.81E-01
5 OT DIIS 0.15E+00 1.4 0.00020295 -3799.8322755883 -1.50E-01
6 OT DIIS 0.15E+00 1.4 0.00010768 -3799.9079405631 -7.57E-02
7 OT DIIS 0.15E+00 1.4 0.00005849 -3799.9291082286 -2.12E-02
8 OT DIIS 0.15E+00 1.4 0.00003041 -3799.9354845847 -6.38E-03
9 OT DIIS 0.15E+00 1.4 0.00001602 -3799.9372096818 -1.73E-03
10 OT DIIS 0.15E+00 1.4 0.00001009 -3799.9376213262 -4.12E-04
11 OT DIIS 0.15E+00 1.4 0.00000562 -3799.9378128421 -1.92E-04
12 OT DIIS 0.15E+00 1.4 0.00000342 -3799.9378701558 -5.73E-05
13 OT DIIS 0.15E+00 1.4 0.00000204 -3799.9378921272 -2.20E-05
14 OT DIIS 0.15E+00 1.4 0.00000138 -3799.9378989035 -6.78E-06
15 OT DIIS 0.15E+00 1.4 0.00000106 -3799.9379015176 -2.61E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1779.9999999480 0.0000000520
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000514
Total charge density g-space grids: 0.0000000514
Overlap energy of the core charge distribution: 0.00001642657253
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.25060387725443
Hartree energy: 4107.49815612860857
Exchange-correlation energy: -928.21259356805206
Total energy: -3799.93790151759413
outer SCF iter = 1 RMS gradient = 0.11E-05 energy = -3799.9379015176
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000071 -3799.9379038378 -2.32E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1779.9999999480 0.0000000520
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000514
Total charge density g-space grids: 0.0000000514
Overlap energy of the core charge distribution: 0.00001642657253
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.25153707789104
Hartree energy: 4107.49742821669770
Exchange-correlation energy: -928.21280117700610
Total energy: -3799.93790383782243
outer SCF iter = 2 RMS gradient = 0.71E-06 energy = -3799.9379038378
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.937903837822432
MD| ***************************************************************************
MD| Step number 26732
MD| Time [fs] 13366.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.209645 22.744357
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379993790384E+04 -0.380000066548E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00249025 -3794.2207491375 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00144291 -3797.5286378268 -3.31E+00
3 OT DIIS 0.15E+00 1.4 0.00057026 -3799.3438464174 -1.82E+00
4 OT DIIS 0.15E+00 1.4 0.00031940 -3799.7182278667 -3.74E-01
5 OT DIIS 0.15E+00 1.4 0.00018548 -3799.8736244049 -1.55E-01
6 OT DIIS 0.15E+00 1.4 0.00009818 -3799.9372658851 -6.36E-02
7 OT DIIS 0.15E+00 1.4 0.00005423 -3799.9545510535 -1.73E-02
8 OT DIIS 0.15E+00 1.4 0.00002842 -3799.9599726560 -5.42E-03
9 OT DIIS 0.15E+00 1.4 0.00001494 -3799.9614840092 -1.51E-03
10 OT DIIS 0.15E+00 1.4 0.00000946 -3799.9618417412 -3.58E-04
11 OT DIIS 0.15E+00 1.4 0.00000514 -3799.9620134157 -1.72E-04
12 OT DIIS 0.15E+00 1.4 0.00000332 -3799.9620581481 -4.47E-05
13 OT DIIS 0.15E+00 1.4 0.00000209 -3799.9620772870 -1.91E-05
14 OT DIIS 0.15E+00 1.4 0.00000139 -3799.9620843249 -7.04E-06
15 OT DIIS 0.15E+00 1.4 0.00000104 -3799.9620869751 -2.65E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000000724 -0.0000000724
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000730
Total charge density g-space grids: -0.0000000730
Overlap energy of the core charge distribution: 0.00001623462334
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.52439872898685
Hartree energy: 4106.57404723447144
Exchange-correlation energy: -928.58646479122444
Total energy: -3799.96208697512020
outer SCF iter = 1 RMS gradient = 0.10E-05 energy = -3799.9620869751
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000072 -3799.9620890183 -2.04E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000000724 -0.0000000724
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000730
Total charge density g-space grids: -0.0000000730
Overlap energy of the core charge distribution: 0.00001623462334
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.52472661012962
Hartree energy: 4106.57378611431341
Exchange-correlation energy: -928.58653359542450
Total energy: -3799.96208901833552
outer SCF iter = 2 RMS gradient = 0.72E-06 energy = -3799.9620890183
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.962089018335519
MD| ***************************************************************************
MD| Step number 26740
MD| Time [fs] 13370.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.264495 22.744783
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379996208902E+04 -0.380000065895E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00245074 -3794.4139437549 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141846 -3797.6168641742 -3.20E+00
3 OT DIIS 0.15E+00 1.4 0.00055950 -3799.3685004072 -1.75E+00
4 OT DIIS 0.15E+00 1.4 0.00031461 -3799.7274302696 -3.59E-01
5 OT DIIS 0.15E+00 1.4 0.00018430 -3799.8765892758 -1.49E-01
6 OT DIIS 0.15E+00 1.4 0.00009640 -3799.9396293134 -6.30E-02
7 OT DIIS 0.15E+00 1.4 0.00005351 -3799.9560697880 -1.64E-02
8 OT DIIS 0.15E+00 1.4 0.00002852 -3799.9612699962 -5.20E-03
9 OT DIIS 0.15E+00 1.4 0.00001507 -3799.9627833101 -1.51E-03
10 OT DIIS 0.15E+00 1.4 0.00000938 -3799.9631546630 -3.71E-04
11 OT DIIS 0.15E+00 1.4 0.00000523 -3799.9633207228 -1.66E-04
12 OT DIIS 0.15E+00 1.4 0.00000321 -3799.9633706077 -4.99E-05
13 OT DIIS 0.15E+00 1.4 0.00000217 -3799.9633874495 -1.68E-05
14 OT DIIS 0.15E+00 1.4 0.00000147 -3799.9633952407 -7.79E-06
15 OT DIIS 0.15E+00 1.4 0.00000108 -3799.9633987079 -3.47E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000000729 -0.0000000729
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000736
Total charge density g-space grids: -0.0000000736
Overlap energy of the core charge distribution: 0.00000935704750
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.70106486794884
Hartree energy: 4107.87183361109237
Exchange-correlation energy: -928.06222216203730
Total energy: -3799.96339870792735
outer SCF iter = 1 RMS gradient = 0.11E-05 energy = -3799.9633987079
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000078 -3799.9634009142 -2.21E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000000729 -0.0000000729
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000736
Total charge density g-space grids: -0.0000000736
Overlap energy of the core charge distribution: 0.00000935704750
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.70123945593650
Hartree energy: 4107.87167806800517
Exchange-correlation energy: -928.06224341316783
Total energy: -3799.96340091415686
outer SCF iter = 2 RMS gradient = 0.78E-06 energy = -3799.9634009142
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.963400914156864
MD| ***************************************************************************
MD| Step number 26748
MD| Time [fs] 13374.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.148786 22.745189
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379996340091E+04 -0.380000065266E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00244121 -3794.3996663982 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142125 -3797.5846962287 -3.19E+00
3 OT DIIS 0.15E+00 1.4 0.00055847 -3799.3562282616 -1.77E+00
4 OT DIIS 0.15E+00 1.4 0.00031454 -3799.7147763760 -3.59E-01
5 OT DIIS 0.15E+00 1.4 0.00018111 -3799.8670729964 -1.52E-01
6 OT DIIS 0.15E+00 1.4 0.00009539 -3799.9279873495 -6.09E-02
7 OT DIIS 0.15E+00 1.4 0.00005317 -3799.9441512794 -1.62E-02
8 OT DIIS 0.15E+00 1.4 0.00002810 -3799.9493325278 -5.18E-03
9 OT DIIS 0.15E+00 1.4 0.00001490 -3799.9508085820 -1.48E-03
10 OT DIIS 0.15E+00 1.4 0.00000934 -3799.9511741402 -3.66E-04
11 OT DIIS 0.15E+00 1.4 0.00000508 -3799.9513450231 -1.71E-04
12 OT DIIS 0.15E+00 1.4 0.00000357 -3799.9513847656 -3.97E-05
13 OT DIIS 0.15E+00 1.4 0.00000214 -3799.9514100235 -2.53E-05
14 OT DIIS 0.15E+00 1.4 0.00000148 -3799.9514181509 -8.13E-06
15 OT DIIS 0.15E+00 1.4 0.00000114 -3799.9514216970 -3.55E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1779.9999998650 0.0000001350
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001344
Total charge density g-space grids: 0.0000001344
Overlap energy of the core charge distribution: 0.00001301477897
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.51928437523202
Hartree energy: 4106.55612621680120
Exchange-correlation energy: -928.55276092187694
Total energy: -3799.95142169704377
outer SCF iter = 1 RMS gradient = 0.11E-05 energy = -3799.9514216970
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000083 -3799.9514244073 -2.71E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1779.9999998650 0.0000001350
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001344
Total charge density g-space grids: 0.0000001344
Overlap energy of the core charge distribution: 0.00001301477897
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.51989765535291
Hartree energy: 4106.55566027600071
Exchange-correlation energy: -928.55291097147369
Total energy: -3799.95142440731979
outer SCF iter = 2 RMS gradient = 0.83E-06 energy = -3799.9514244073
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.951424407319791
MD| ***************************************************************************
MD| Step number 26756
MD| Time [fs] 13378.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.516327 22.745657
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379995142441E+04 -0.380000064436E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00244620 -3794.4101118512 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141767 -3797.6036970817 -3.19E+00
3 OT DIIS 0.15E+00 1.4 0.00055439 -3799.3546323287 -1.75E+00
4 OT DIIS 0.15E+00 1.4 0.00031382 -3799.7052555255 -3.51E-01
5 OT DIIS 0.15E+00 1.4 0.00018410 -3799.8537173346 -1.48E-01
6 OT DIIS 0.15E+00 1.4 0.00009483 -3799.9172579266 -6.35E-02
7 OT DIIS 0.15E+00 1.4 0.00005212 -3799.9331437112 -1.59E-02
8 OT DIIS 0.15E+00 1.4 0.00002766 -3799.9380506401 -4.91E-03
9 OT DIIS 0.15E+00 1.4 0.00001438 -3799.9394751018 -1.42E-03
10 OT DIIS 0.15E+00 1.4 0.00000903 -3799.9398043568 -3.29E-04
11 OT DIIS 0.15E+00 1.4 0.00000490 -3799.9399567593 -1.52E-04
12 OT DIIS 0.15E+00 1.4 0.00000280 -3799.9400011455 -4.44E-05
13 OT DIIS 0.15E+00 1.4 0.00000182 -3799.9400135762 -1.24E-05
14 OT DIIS 0.15E+00 1.4 0.00000124 -3799.9400184764 -4.90E-06
15 OT DIIS 0.15E+00 1.4 0.00000088 -3799.9400206834 -2.21E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000486 -0.0000000486
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000492
Total charge density g-space grids: -0.0000000492
Overlap energy of the core charge distribution: 0.00001794744635
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.07791070295025
Hartree energy: 4106.87064045470561
Exchange-correlation energy: -928.41450540648623
Total energy: -3799.94002068336204
outer SCF iter = 1 RMS gradient = 0.88E-06 energy = -3799.9400206834
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.940020683362036
MD| ***************************************************************************
MD| Step number 26764
MD| Time [fs] 13382.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.463849 22.745778
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379994002068E+04 -0.380000063415E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00246594 -3794.2779167713 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00143186 -3797.5260959251 -3.25E+00
3 OT DIIS 0.15E+00 1.4 0.00055952 -3799.3168035656 -1.79E+00
4 OT DIIS 0.15E+00 1.4 0.00031746 -3799.6747287791 -3.58E-01
5 OT DIIS 0.15E+00 1.4 0.00018686 -3799.8262322771 -1.52E-01
6 OT DIIS 0.15E+00 1.4 0.00009710 -3799.8914068461 -6.52E-02
7 OT DIIS 0.15E+00 1.4 0.00005357 -3799.9081347884 -1.67E-02
8 OT DIIS 0.15E+00 1.4 0.00002834 -3799.9133848430 -5.25E-03
9 OT DIIS 0.15E+00 1.4 0.00001475 -3799.9148994369 -1.51E-03
10 OT DIIS 0.15E+00 1.4 0.00000942 -3799.9152447347 -3.45E-04
11 OT DIIS 0.15E+00 1.4 0.00000523 -3799.9154136790 -1.69E-04
12 OT DIIS 0.15E+00 1.4 0.00000320 -3799.9154638312 -5.02E-05
13 OT DIIS 0.15E+00 1.4 0.00000209 -3799.9154815309 -1.77E-05
14 OT DIIS 0.15E+00 1.4 0.00000148 -3799.9154884106 -6.88E-06
15 OT DIIS 0.15E+00 1.4 0.00000111 -3799.9154918148 -3.40E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000001334 -0.0000001334
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001340
Total charge density g-space grids: -0.0000001340
Overlap energy of the core charge distribution: 0.00001481678445
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.87692244581240
Hartree energy: 4107.04959926907031
Exchange-correlation energy: -928.36794396453683
Total energy: -3799.91549181484879
outer SCF iter = 1 RMS gradient = 0.11E-05 energy = -3799.9154918148
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000078 -3799.9154942714 -2.46E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000001334 -0.0000001334
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001340
Total charge density g-space grids: -0.0000001340
Overlap energy of the core charge distribution: 0.00001481678445
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.87769708620635
Hartree energy: 4107.04895315133945
Exchange-correlation energy: -928.36807494375012
Total energy: -3799.91549427139853
outer SCF iter = 2 RMS gradient = 0.78E-06 energy = -3799.9154942714
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.915494271398529
MD| ***************************************************************************
MD| Step number 26772
MD| Time [fs] 13386.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.282101 22.746204
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379991549427E+04 -0.380000061982E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00250854 -3794.0837135559 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00145364 -3797.4412746594 -3.36E+00
3 OT DIIS 0.15E+00 1.4 0.00056913 -3799.2821685738 -1.84E+00
4 OT DIIS 0.15E+00 1.4 0.00032324 -3799.6511141847 -3.69E-01
5 OT DIIS 0.15E+00 1.4 0.00018960 -3799.8093434222 -1.58E-01
6 OT DIIS 0.15E+00 1.4 0.00009882 -3799.8768321419 -6.75E-02
7 OT DIIS 0.15E+00 1.4 0.00005455 -3799.8943358986 -1.75E-02
8 OT DIIS 0.15E+00 1.4 0.00002874 -3799.8998164777 -5.48E-03
9 OT DIIS 0.15E+00 1.4 0.00001520 -3799.9013667904 -1.55E-03
10 OT DIIS 0.15E+00 1.4 0.00000970 -3799.9017406555 -3.74E-04
11 OT DIIS 0.15E+00 1.4 0.00000542 -3799.9019239829 -1.83E-04
12 OT DIIS 0.15E+00 1.4 0.00000373 -3799.9019728283 -4.88E-05
13 OT DIIS 0.15E+00 1.4 0.00000234 -3799.9020004310 -2.76E-05
14 OT DIIS 0.15E+00 1.4 0.00000170 -3799.9020098862 -9.46E-06
15 OT DIIS 0.15E+00 1.4 0.00000132 -3799.9020146995 -4.81E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1779.9999999346 0.0000000654
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000648
Total charge density g-space grids: 0.0000000648
Overlap energy of the core charge distribution: 0.00001130322239
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.71075935957970
Hartree energy: 4107.20186946610738
Exchange-correlation energy: -928.34057044646443
Total energy: -3799.90201469953399
outer SCF iter = 1 RMS gradient = 0.13E-05 energy = -3799.9020146995
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000093 -3799.9020186718 -3.97E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1779.9999999346 0.0000000654
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000648
Total charge density g-space grids: 0.0000000648
Overlap energy of the core charge distribution: 0.00001130322239
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.71097274574822
Hartree energy: 4107.20171131247480
Exchange-correlation energy: -928.34062965124531
Total energy: -3799.90201867177848
outer SCF iter = 2 RMS gradient = 0.93E-06 energy = -3799.9020186718
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.902018671778478
MD| ***************************************************************************
MD| Step number 26780
MD| Time [fs] 13390.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.196533 22.746616
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379990201867E+04 -0.380000060326E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00252774 -3794.0291235424 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00146498 -3797.4404917631 -3.41E+00
3 OT DIIS 0.15E+00 1.4 0.00057221 -3799.3093595449 -1.87E+00
4 OT DIIS 0.15E+00 1.4 0.00032485 -3799.6825057431 -3.73E-01
5 OT DIIS 0.15E+00 1.4 0.00019770 -3799.8351119915 -1.53E-01
6 OT DIIS 0.15E+00 1.4 0.00010465 -3799.9071402534 -7.20E-02
7 OT DIIS 0.15E+00 1.4 0.00005665 -3799.9269586429 -1.98E-02
8 OT DIIS 0.15E+00 1.4 0.00002949 -3799.9328700054 -5.91E-03
9 OT DIIS 0.15E+00 1.4 0.00001535 -3799.9344907127 -1.62E-03
10 OT DIIS 0.15E+00 1.4 0.00000972 -3799.9348634778 -3.73E-04
11 OT DIIS 0.15E+00 1.4 0.00000537 -3799.9350398394 -1.76E-04
12 OT DIIS 0.15E+00 1.4 0.00000297 -3799.9350955747 -5.57E-05
13 OT DIIS 0.15E+00 1.4 0.00000179 -3799.9351111240 -1.55E-05
14 OT DIIS 0.15E+00 1.4 0.00000122 -3799.9351158545 -4.73E-06
15 OT DIIS 0.15E+00 1.4 0.00000088 -3799.9351179578 -2.10E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999844 0.0000000156
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000149
Total charge density g-space grids: 0.0000000149
Overlap energy of the core charge distribution: 0.00001084933168
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.72901845362230
Hartree energy: 4107.15333175082378
Exchange-correlation energy: -928.34339462957416
Total energy: -3799.93511795777476
outer SCF iter = 1 RMS gradient = 0.88E-06 energy = -3799.9351179578
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.935117957774764
MD| ***************************************************************************
MD| Step number 26788
MD| Time [fs] 13394.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 26.155405 22.747188
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379993511796E+04 -0.380000059228E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00248604 -3794.1672058036 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00144723 -3797.4712173439 -3.30E+00
3 OT DIIS 0.15E+00 1.4 0.00056412 -3799.3069787439 -1.84E+00
4 OT DIIS 0.15E+00 1.4 0.00031956 -3799.6720921858 -3.65E-01
5 OT DIIS 0.15E+00 1.4 0.00018372 -3799.8305447567 -1.58E-01
6 OT DIIS 0.15E+00 1.4 0.00009630 -3799.8936091472 -6.31E-02
7 OT DIIS 0.15E+00 1.4 0.00005331 -3799.9101222360 -1.65E-02
8 OT DIIS 0.15E+00 1.4 0.00002794 -3799.9153231620 -5.20E-03
9 OT DIIS 0.15E+00 1.4 0.00001459 -3799.9167837298 -1.46E-03
10 OT DIIS 0.15E+00 1.4 0.00000922 -3799.9171247902 -3.41E-04
11 OT DIIS 0.15E+00 1.4 0.00000490 -3799.9172884617 -1.64E-04
12 OT DIIS 0.15E+00 1.4 0.00000329 -3799.9173260246 -3.76E-05
13 OT DIIS 0.15E+00 1.4 0.00000189 -3799.9173462860 -2.03E-05
14 OT DIIS 0.15E+00 1.4 0.00000126 -3799.9173518897 -5.60E-06
15 OT DIIS 0.15E+00 1.4 0.00000095 -3799.9173540811 -2.19E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000271 -0.0000000271
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000277
Total charge density g-space grids: -0.0000000277
Overlap energy of the core charge distribution: 0.00001879997717
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.50937773677470
Hartree energy: 4107.31310726836819
Exchange-correlation energy: -928.26577350421007
Total energy: -3799.91735408106797
outer SCF iter = 1 RMS gradient = 0.95E-06 energy = -3799.9173540811
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.917354081067970
MD| ***************************************************************************
MD| Step number 26796
MD| Time [fs] 13398.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.597853 22.747330
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379991735408E+04 -0.380000057833E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00248212 -3794.2539735394 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00143982 -3797.5437281342 -3.29E+00
3 OT DIIS 0.15E+00 1.4 0.00056064 -3799.3521745312 -1.81E+00
4 OT DIIS 0.15E+00 1.4 0.00031606 -3799.7113812397 -3.59E-01
5 OT DIIS 0.15E+00 1.4 0.00018499 -3799.8619129017 -1.51E-01
6 OT DIIS 0.15E+00 1.4 0.00009542 -3799.9258727965 -6.40E-02
7 OT DIIS 0.15E+00 1.4 0.00005234 -3799.9419598803 -1.61E-02
8 OT DIIS 0.15E+00 1.4 0.00002766 -3799.9469270489 -4.97E-03
9 OT DIIS 0.15E+00 1.4 0.00001441 -3799.9483568245 -1.43E-03
10 OT DIIS 0.15E+00 1.4 0.00000918 -3799.9486852266 -3.28E-04
11 OT DIIS 0.15E+00 1.4 0.00000499 -3799.9488451577 -1.60E-04
12 OT DIIS 0.15E+00 1.4 0.00000291 -3799.9488909134 -4.58E-05
13 OT DIIS 0.15E+00 1.4 0.00000186 -3799.9489047945 -1.39E-05
14 OT DIIS 0.15E+00 1.4 0.00000128 -3799.9489098751 -5.08E-06
15 OT DIIS 0.15E+00 1.4 0.00000093 -3799.9489122164 -2.34E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000464 -0.0000000464
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000470
Total charge density g-space grids: -0.0000000470
Overlap energy of the core charge distribution: 0.00001152242700
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.59430428444875
Hartree energy: 4107.22518582443627
Exchange-correlation energy: -928.29432946573468
Total energy: -3799.94891221640182
outer SCF iter = 1 RMS gradient = 0.93E-06 energy = -3799.9489122164
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.948912216401823
MD| ***************************************************************************
MD| Step number 26804
MD| Time [fs] 13402.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.758674 22.747500
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379994891222E+04 -0.380000056969E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00248374 -3794.2185300762 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00144632 -3797.5171379737 -3.30E+00
3 OT DIIS 0.15E+00 1.4 0.00056708 -3799.3514806266 -1.83E+00
4 OT DIIS 0.15E+00 1.4 0.00032051 -3799.7222672197 -3.71E-01
5 OT DIIS 0.15E+00 1.4 0.00018620 -3799.8800012848 -1.58E-01
6 OT DIIS 0.15E+00 1.4 0.00009760 -3799.9447621254 -6.48E-02
7 OT DIIS 0.15E+00 1.4 0.00005430 -3799.9616661830 -1.69E-02
8 OT DIIS 0.15E+00 1.4 0.00002867 -3799.9670733185 -5.41E-03
9 OT DIIS 0.15E+00 1.4 0.00001490 -3799.9686187308 -1.55E-03
10 OT DIIS 0.15E+00 1.4 0.00000945 -3799.9689706616 -3.52E-04
11 OT DIIS 0.15E+00 1.4 0.00000512 -3799.9691396414 -1.69E-04
12 OT DIIS 0.15E+00 1.4 0.00000306 -3799.9691868631 -4.72E-05
13 OT DIIS 0.15E+00 1.4 0.00000200 -3799.9692016747 -1.48E-05
14 OT DIIS 0.15E+00 1.4 0.00000131 -3799.9692079427 -6.27E-06
15 OT DIIS 0.15E+00 1.4 0.00000096 -3799.9692102777 -2.34E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000182 -0.0000000182
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000189
Total charge density g-space grids: -0.0000000189
Overlap energy of the core charge distribution: 0.00000892540670
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.46980670462926
Hartree energy: 4107.30831625785686
Exchange-correlation energy: -928.27325778361887
Total energy: -3799.96921027770441
outer SCF iter = 1 RMS gradient = 0.96E-06 energy = -3799.9692102777
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.969210277704406
MD| ***************************************************************************
MD| Step number 26812
MD| Time [fs] 13406.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.548946 22.747633
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379996921028E+04 -0.380000056445E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00241389 -3794.5148536292 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140369 -3797.6281578536 -3.11E+00
3 OT DIIS 0.15E+00 1.4 0.00055162 -3799.3534657506 -1.73E+00
4 OT DIIS 0.15E+00 1.4 0.00031316 -3799.7028390740 -3.49E-01
5 OT DIIS 0.15E+00 1.4 0.00018370 -3799.8519089702 -1.49E-01
6 OT DIIS 0.15E+00 1.4 0.00009627 -3799.9153692785 -6.35E-02
7 OT DIIS 0.15E+00 1.4 0.00005330 -3799.9320098161 -1.66E-02
8 OT DIIS 0.15E+00 1.4 0.00002804 -3799.9372816365 -5.27E-03
9 OT DIIS 0.15E+00 1.4 0.00001460 -3799.9387720654 -1.49E-03
10 OT DIIS 0.15E+00 1.4 0.00000934 -3799.9391117017 -3.40E-04
11 OT DIIS 0.15E+00 1.4 0.00000508 -3799.9392798146 -1.68E-04
12 OT DIIS 0.15E+00 1.4 0.00000334 -3799.9393227318 -4.29E-05
13 OT DIIS 0.15E+00 1.4 0.00000202 -3799.9393433271 -2.06E-05
14 OT DIIS 0.15E+00 1.4 0.00000143 -3799.9393495978 -6.27E-06
15 OT DIIS 0.15E+00 1.4 0.00000109 -3799.9393525535 -2.96E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1779.9999998684 0.0000001316
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001310
Total charge density g-space grids: 0.0000001310
Overlap energy of the core charge distribution: 0.00001345950492
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.80386078127867
Hartree energy: 4107.82658732669552
Exchange-correlation energy: -928.09572973897718
Total energy: -3799.93935255347651
outer SCF iter = 1 RMS gradient = 0.11E-05 energy = -3799.9393525535
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000076 -3799.9393548721 -2.32E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1779.9999998684 0.0000001316
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001310
Total charge density g-space grids: 0.0000001310
Overlap energy of the core charge distribution: 0.00001345950492
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.80433653297769
Hartree energy: 4107.82623415559920
Exchange-correlation energy: -928.09585463822032
Total energy: -3799.93935487211684
outer SCF iter = 2 RMS gradient = 0.76E-06 energy = -3799.9393548721
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.939354872116837
MD| ***************************************************************************
MD| Step number 26820
MD| Time [fs] 13410.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.575894 22.748105
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379993935487E+04 -0.380000055423E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00237366 -3794.7170995454 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137455 -3797.7226264474 -3.01E+00
3 OT DIIS 0.15E+00 1.4 0.00053933 -3799.3680370871 -1.65E+00
4 OT DIIS 0.15E+00 1.4 0.00030596 -3799.7004113239 -3.32E-01
5 OT DIIS 0.15E+00 1.4 0.00017846 -3799.8426128768 -1.42E-01
6 OT DIIS 0.15E+00 1.4 0.00009275 -3799.9021296756 -5.95E-02
7 OT DIIS 0.15E+00 1.4 0.00005148 -3799.9173135824 -1.52E-02
8 OT DIIS 0.15E+00 1.4 0.00002739 -3799.9221339037 -4.82E-03
9 OT DIIS 0.15E+00 1.4 0.00001434 -3799.9235395321 -1.41E-03
10 OT DIIS 0.15E+00 1.4 0.00000899 -3799.9238727030 -3.33E-04
11 OT DIIS 0.15E+00 1.4 0.00000491 -3799.9240262329 -1.54E-04
12 OT DIIS 0.15E+00 1.4 0.00000301 -3799.9240687354 -4.25E-05
13 OT DIIS 0.15E+00 1.4 0.00000196 -3799.9240835812 -1.48E-05
14 OT DIIS 0.15E+00 1.4 0.00000132 -3799.9240895029 -5.92E-06
15 OT DIIS 0.15E+00 1.4 0.00000096 -3799.9240920076 -2.50E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998621 0.0000001379
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001373
Total charge density g-space grids: 0.0000001373
Overlap energy of the core charge distribution: 0.00001718578570
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.52949759524017
Hartree energy: 4106.58414877470204
Exchange-correlation energy: -928.56367118133312
Total energy: -3799.92409200758266
outer SCF iter = 1 RMS gradient = 0.96E-06 energy = -3799.9240920076
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.924092007582658
MD| ***************************************************************************
MD| Step number 26828
MD| Time [fs] 13414.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.867561 22.748292
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379992409201E+04 -0.380000054149E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00251317 -3794.0803580067 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00145532 -3797.4496129973 -3.37E+00
3 OT DIIS 0.15E+00 1.4 0.00057059 -3799.2934548298 -1.84E+00
4 OT DIIS 0.15E+00 1.4 0.00032308 -3799.6656374436 -3.72E-01
5 OT DIIS 0.15E+00 1.4 0.00018846 -3799.8244640307 -1.59E-01
6 OT DIIS 0.15E+00 1.4 0.00009787 -3799.8908587521 -6.64E-02
7 OT DIIS 0.15E+00 1.4 0.00005430 -3799.9078382938 -1.70E-02
8 OT DIIS 0.15E+00 1.4 0.00002868 -3799.9132257979 -5.39E-03
9 OT DIIS 0.15E+00 1.4 0.00001496 -3799.9147726198 -1.55E-03
10 OT DIIS 0.15E+00 1.4 0.00000950 -3799.9151290510 -3.56E-04
11 OT DIIS 0.15E+00 1.4 0.00000517 -3799.9153019275 -1.73E-04
12 OT DIIS 0.15E+00 1.4 0.00000329 -3799.9153476421 -4.57E-05
13 OT DIIS 0.15E+00 1.4 0.00000209 -3799.9153663120 -1.87E-05
14 OT DIIS 0.15E+00 1.4 0.00000142 -3799.9153732774 -6.97E-06
15 OT DIIS 0.15E+00 1.4 0.00000108 -3799.9153761534 -2.88E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000000140 -0.0000000140
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000147
Total charge density g-space grids: -0.0000000147
Overlap energy of the core charge distribution: 0.00001259726910
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.01355858852958
Hartree energy: 4107.67798129950734
Exchange-correlation energy: -928.13284425668792
Total energy: -3799.91537615336028
outer SCF iter = 1 RMS gradient = 0.11E-05 energy = -3799.9153761534
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000074 -3799.9153784195 -2.27E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000000140 -0.0000000140
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000147
Total charge density g-space grids: -0.0000000147
Overlap energy of the core charge distribution: 0.00001259726910
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.01338583402776
Hartree energy: 4107.67811300837548
Exchange-correlation energy: -928.13280547719478
Total energy: -3799.91537841950048
outer SCF iter = 2 RMS gradient = 0.74E-06 energy = -3799.9153784195
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.915378419500485
MD| ***************************************************************************
MD| Step number 26836
MD| Time [fs] 13418.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 26.005757 22.748834
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379991537842E+04 -0.380000052732E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00264140 -3793.4958386759 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00152935 -3797.2179567270 -3.72E+00
3 OT DIIS 0.15E+00 1.4 0.00060140 -3799.2545589548 -2.04E+00
4 OT DIIS 0.15E+00 1.4 0.00033992 -3799.6683942994 -4.14E-01
5 OT DIIS 0.15E+00 1.4 0.00020372 -3799.8384315010 -1.70E-01
6 OT DIIS 0.15E+00 1.4 0.00010572 -3799.9161153576 -7.77E-02
7 OT DIIS 0.15E+00 1.4 0.00005773 -3799.9361511780 -2.00E-02
8 OT DIIS 0.15E+00 1.4 0.00003018 -3799.9422962819 -6.15E-03
9 OT DIIS 0.15E+00 1.4 0.00001574 -3799.9440045134 -1.71E-03
10 OT DIIS 0.15E+00 1.4 0.00001006 -3799.9443968553 -3.92E-04
11 OT DIIS 0.15E+00 1.4 0.00000556 -3799.9445892118 -1.92E-04
12 OT DIIS 0.15E+00 1.4 0.00000339 -3799.9446459071 -5.67E-05
13 OT DIIS 0.15E+00 1.4 0.00000214 -3799.9446665807 -2.07E-05
14 OT DIIS 0.15E+00 1.4 0.00000155 -3799.9446734756 -6.89E-06
15 OT DIIS 0.15E+00 1.4 0.00000115 -3799.9446772653 -3.79E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1779.9999999472 0.0000000528
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000522
Total charge density g-space grids: 0.0000000522
Overlap energy of the core charge distribution: 0.00001176872551
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.83209185712712
Hartree energy: 4107.06931079169317
Exchange-correlation energy: -928.37200730090865
Total energy: -3799.94467726534140
outer SCF iter = 1 RMS gradient = 0.11E-05 energy = -3799.9446772653
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000082 -3799.9446798998 -2.63E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1779.9999999472 0.0000000528
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000522
Total charge density g-space grids: 0.0000000522
Overlap energy of the core charge distribution: 0.00001176872551
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.83313394151082
Hartree energy: 4107.06847541322168
Exchange-correlation energy: -928.37221664123877
Total energy: -3799.94467989975965
outer SCF iter = 2 RMS gradient = 0.82E-06 energy = -3799.9446798998
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.944679899759649
MD| ***************************************************************************
MD| Step number 26844
MD| Time [fs] 13422.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.235400 22.749247
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379994467990E+04 -0.380000051804E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00255560 -3793.9455997444 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00147905 -3797.4294153995 -3.48E+00
3 OT DIIS 0.15E+00 1.4 0.00057900 -3799.3318567240 -1.90E+00
4 OT DIIS 0.15E+00 1.4 0.00032727 -3799.7152555812 -3.83E-01
5 OT DIIS 0.15E+00 1.4 0.00019250 -3799.8766896553 -1.61E-01
6 OT DIIS 0.15E+00 1.4 0.00010104 -3799.9454341456 -6.87E-02
7 OT DIIS 0.15E+00 1.4 0.00005557 -3799.9636645502 -1.82E-02
8 OT DIIS 0.15E+00 1.4 0.00002901 -3799.9693273260 -5.66E-03
9 OT DIIS 0.15E+00 1.4 0.00001513 -3799.9708969178 -1.57E-03
10 OT DIIS 0.15E+00 1.4 0.00000953 -3799.9712611475 -3.64E-04
11 OT DIIS 0.15E+00 1.4 0.00000517 -3799.9714323857 -1.71E-04
12 OT DIIS 0.15E+00 1.4 0.00000304 -3799.9714806862 -4.83E-05
13 OT DIIS 0.15E+00 1.4 0.00000194 -3799.9714956236 -1.49E-05
14 OT DIIS 0.15E+00 1.4 0.00000126 -3799.9715013704 -5.75E-06
15 OT DIIS 0.15E+00 1.4 0.00000093 -3799.9715034369 -2.07E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998633 0.0000001367
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001361
Total charge density g-space grids: 0.0000001361
Overlap energy of the core charge distribution: 0.00001451800931
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.97858548932390
Hartree energy: 4106.93873963800070
Exchange-correlation energy: -928.41475870024738
Total energy: -3799.97150343689191
outer SCF iter = 1 RMS gradient = 0.93E-06 energy = -3799.9715034369
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.971503436891908
MD| ***************************************************************************
MD| Step number 26852
MD| Time [fs] 13426.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.359733 22.749349
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997150344E+04 -0.380000051322E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00245345 -3794.3722212663 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142245 -3797.5853679893 -3.21E+00
3 OT DIIS 0.15E+00 1.4 0.00055739 -3799.3492576155 -1.76E+00
4 OT DIIS 0.15E+00 1.4 0.00031665 -3799.7041787765 -3.55E-01
5 OT DIIS 0.15E+00 1.4 0.00018746 -3799.8542053292 -1.50E-01
6 OT DIIS 0.15E+00 1.4 0.00009735 -3799.9200746831 -6.59E-02
7 OT DIIS 0.15E+00 1.4 0.00005348 -3799.9369937063 -1.69E-02
8 OT DIIS 0.15E+00 1.4 0.00002832 -3799.9422512552 -5.26E-03
9 OT DIIS 0.15E+00 1.4 0.00001492 -3799.9437673401 -1.52E-03
10 OT DIIS 0.15E+00 1.4 0.00000956 -3799.9441258475 -3.59E-04
11 OT DIIS 0.15E+00 1.4 0.00000532 -3799.9443014936 -1.76E-04
12 OT DIIS 0.15E+00 1.4 0.00000323 -3799.9443543923 -5.29E-05
13 OT DIIS 0.15E+00 1.4 0.00000211 -3799.9443726136 -1.82E-05
14 OT DIIS 0.15E+00 1.4 0.00000151 -3799.9443795281 -6.91E-06
15 OT DIIS 0.15E+00 1.4 0.00000113 -3799.9443830542 -3.53E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1779.9999999854 0.0000000146
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000140
Total charge density g-space grids: 0.0000000140
Overlap energy of the core charge distribution: 0.00001870957789
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.65725828583845
Hartree energy: 4107.92657038005109
Exchange-correlation energy: -928.05414604767839
Total energy: -3799.94438305418907
outer SCF iter = 1 RMS gradient = 0.11E-05 energy = -3799.9443830542
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.1 0.00000078 -3799.9443856439 -2.59E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1779.9999999854 0.0000000146
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000140
Total charge density g-space grids: 0.0000000140
Overlap energy of the core charge distribution: 0.00001870957789
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.65781612902038
Hartree energy: 4107.92610884852820
Exchange-correlation energy: -928.05424494907197
Total energy: -3799.94438564392476
outer SCF iter = 2 RMS gradient = 0.78E-06 energy = -3799.9443856439
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.944385643924761
MD| ***************************************************************************
MD| Step number 26860
MD| Time [fs] 13430.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.150111 22.749747
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379994438564E+04 -0.380000050392E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00241602 -3794.5489246923 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140211 -3797.6655589730 -3.12E+00
3 OT DIIS 0.15E+00 1.4 0.00054969 -3799.3823335860 -1.72E+00
4 OT DIIS 0.15E+00 1.4 0.00031100 -3799.7289147357 -3.47E-01
5 OT DIIS 0.15E+00 1.4 0.00018062 -3799.8765269770 -1.48E-01
6 OT DIIS 0.15E+00 1.4 0.00009521 -3799.9370545424 -6.05E-02
7 OT DIIS 0.15E+00 1.4 0.00005306 -3799.9531326091 -1.61E-02
8 OT DIIS 0.15E+00 1.4 0.00002792 -3799.9583142061 -5.18E-03
9 OT DIIS 0.15E+00 1.4 0.00001451 -3799.9597843576 -1.47E-03
10 OT DIIS 0.15E+00 1.4 0.00000918 -3799.9601188695 -3.35E-04
11 OT DIIS 0.15E+00 1.4 0.00000495 -3799.9602783783 -1.60E-04
12 OT DIIS 0.15E+00 1.4 0.00000295 -3799.9603221072 -4.37E-05
13 OT DIIS 0.15E+00 1.4 0.00000191 -3799.9603359669 -1.39E-05
14 OT DIIS 0.15E+00 1.4 0.00000125 -3799.9603415935 -5.63E-06
15 OT DIIS 0.15E+00 1.4 0.00000092 -3799.9603436490 -2.06E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001008 -0.0000001008
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001014
Total charge density g-space grids: -0.0000001014
Overlap energy of the core charge distribution: 0.00001090932622
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.22269591814256
Hartree energy: 4106.78916333275265
Exchange-correlation energy: -928.49812942728829
Total energy: -3799.96034364904426
outer SCF iter = 1 RMS gradient = 0.92E-06 energy = -3799.9603436490
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.960343649044262
MD| ***************************************************************************
MD| Step number 26868
MD| Time [fs] 13434.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.116829 22.749973
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379996034365E+04 -0.380000049727E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243265 -3794.4700608995 -3.79E+03
2 OT DIIS 0.15E+00 1.3 0.00140802 -3797.6261098016 -3.16E+00
3 OT DIIS 0.15E+00 1.4 0.00055349 -3799.3522319303 -1.73E+00
4 OT DIIS 0.15E+00 1.4 0.00031310 -3799.7035973304 -3.51E-01
5 OT DIIS 0.15E+00 1.4 0.00018167 -3799.8535704491 -1.50E-01
6 OT DIIS 0.15E+00 1.4 0.00009368 -3799.9155280930 -6.20E-02
7 OT DIIS 0.15E+00 1.4 0.00005182 -3799.9310047323 -1.55E-02
8 OT DIIS 0.15E+00 1.4 0.00002751 -3799.9358755537 -4.87E-03
9 OT DIIS 0.15E+00 1.4 0.00001427 -3799.9372921675 -1.42E-03
10 OT DIIS 0.15E+00 1.4 0.00000897 -3799.9376170650 -3.25E-04
11 OT DIIS 0.15E+00 1.4 0.00000485 -3799.9377690150 -1.52E-04
12 OT DIIS 0.15E+00 1.4 0.00000306 -3799.9378088622 -3.98E-05
13 OT DIIS 0.15E+00 1.4 0.00000192 -3799.9378245441 -1.57E-05
14 OT DIIS 0.15E+00 1.4 0.00000129 -3799.9378300605 -5.52E-06
15 OT DIIS 0.15E+00 1.4 0.00000094 -3799.9378323662 -2.31E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000625 -0.0000000625
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000632
Total charge density g-space grids: -0.0000000632
Overlap energy of the core charge distribution: 0.00001018284453
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.36512569167826
Hartree energy: 4107.41082673153505
Exchange-correlation energy: -928.23971059029122
Total energy: -3799.93783236621130
outer SCF iter = 1 RMS gradient = 0.94E-06 energy = -3799.9378323662
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.937832366211296
MD| ***************************************************************************
MD| Step number 26876
MD| Time [fs] 13438.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.378246 22.750077
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379993783237E+04 -0.380000048691E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00248555 -3794.2307657965 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00143648 -3797.5235070696 -3.29E+00
3 OT DIIS 0.15E+00 1.4 0.00056519 -3799.3168826110 -1.79E+00
4 OT DIIS 0.15E+00 1.4 0.00031773 -3799.6822635042 -3.65E-01
5 OT DIIS 0.15E+00 1.4 0.00018747 -3799.8327457652 -1.50E-01
6 OT DIIS 0.15E+00 1.4 0.00009715 -3799.8983295250 -6.56E-02
7 OT DIIS 0.15E+00 1.4 0.00005340 -3799.9151233233 -1.68E-02
8 OT DIIS 0.15E+00 1.4 0.00002808 -3799.9203514169 -5.23E-03
9 OT DIIS 0.15E+00 1.4 0.00001454 -3799.9218282175 -1.48E-03
10 OT DIIS 0.15E+00 1.4 0.00000915 -3799.9221645209 -3.36E-04
11 OT DIIS 0.15E+00 1.4 0.00000494 -3799.9223222206 -1.58E-04
12 OT DIIS 0.15E+00 1.4 0.00000312 -3799.9223632838 -4.11E-05
13 OT DIIS 0.15E+00 1.4 0.00000184 -3799.9223804778 -1.72E-05
14 OT DIIS 0.15E+00 1.4 0.00000126 -3799.9223852862 -4.81E-06
15 OT DIIS 0.15E+00 1.4 0.00000091 -3799.9223874517 -2.17E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000734 -0.0000000734
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000740
Total charge density g-space grids: -0.0000000740
Overlap energy of the core charge distribution: 0.00001686256949
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.15411602611221
Hartree energy: 4107.57040067243452
Exchange-correlation energy: -928.17283663081605
Total energy: -3799.92238745167742
outer SCF iter = 1 RMS gradient = 0.91E-06 energy = -3799.9223874517
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.922387451677423
MD| ***************************************************************************
MD| Step number 26884
MD| Time [fs] 13442.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.132066 22.750305
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379992238745E+04 -0.380000047402E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00254875 -3793.9852020911 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00147040 -3797.4442320726 -3.46E+00
3 OT DIIS 0.15E+00 1.4 0.00057944 -3799.3187038374 -1.87E+00
4 OT DIIS 0.15E+00 1.4 0.00032614 -3799.7017734460 -3.83E-01
5 OT DIIS 0.15E+00 1.4 0.00019154 -3799.8616410261 -1.60E-01
6 OT DIIS 0.15E+00 1.4 0.00009972 -3799.9300824152 -6.84E-02
7 OT DIIS 0.15E+00 1.4 0.00005486 -3799.9478475462 -1.78E-02
8 OT DIIS 0.15E+00 1.4 0.00002857 -3799.9533718256 -5.52E-03
9 OT DIIS 0.15E+00 1.4 0.00001493 -3799.9548864656 -1.51E-03
10 OT DIIS 0.15E+00 1.4 0.00000926 -3799.9552477316 -3.61E-04
11 OT DIIS 0.15E+00 1.4 0.00000497 -3799.9554097235 -1.62E-04
12 OT DIIS 0.15E+00 1.4 0.00000327 -3799.9554489667 -3.92E-05
13 OT DIIS 0.15E+00 1.4 0.00000177 -3799.9554690988 -2.01E-05
14 OT DIIS 0.15E+00 1.4 0.00000118 -3799.9554737293 -4.63E-06
15 OT DIIS 0.15E+00 1.4 0.00000085 -3799.9554755778 -1.85E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000261 -0.0000000261
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000267
Total charge density g-space grids: -0.0000000267
Overlap energy of the core charge distribution: 0.00001464141789
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.43989388754562
Hartree energy: 4106.61792320056065
Exchange-correlation energy: -928.53922292538982
Total energy: -3799.95547557784312
outer SCF iter = 1 RMS gradient = 0.85E-06 energy = -3799.9554755778
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.955475577843117
MD| ***************************************************************************
MD| Step number 26892
MD| Time [fs] 13446.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.385426 22.750410
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379995547558E+04 -0.380000046660E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00259649 -3793.7322828446 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00150060 -3797.3274716669 -3.60E+00
3 OT DIIS 0.15E+00 1.4 0.00058823 -3799.2814050242 -1.95E+00
4 OT DIIS 0.15E+00 1.4 0.00033357 -3799.6752890262 -3.94E-01
5 OT DIIS 0.15E+00 1.4 0.00020247 -3799.8370303072 -1.62E-01
6 OT DIIS 0.15E+00 1.4 0.00010454 -3799.9138900300 -7.69E-02
7 OT DIIS 0.15E+00 1.4 0.00005656 -3799.9335158845 -1.96E-02
8 OT DIIS 0.15E+00 1.4 0.00002949 -3799.9393822242 -5.87E-03
9 OT DIIS 0.15E+00 1.4 0.00001536 -3799.9409935507 -1.61E-03
10 OT DIIS 0.15E+00 1.4 0.00000965 -3799.9413707576 -3.77E-04
11 OT DIIS 0.15E+00 1.4 0.00000532 -3799.9415426118 -1.72E-04
12 OT DIIS 0.15E+00 1.4 0.00000274 -3799.9415985604 -5.59E-05
13 OT DIIS 0.15E+00 1.4 0.00000155 -3799.9416120497 -1.35E-05
14 OT DIIS 0.15E+00 1.4 0.00000104 -3799.9416155231 -3.47E-06
15 OT DIIS 0.15E+00 1.4 0.00000069 -3799.9416172090 -1.69E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001020 -0.0000001020
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001026
Total charge density g-space grids: -0.0000001026
Overlap energy of the core charge distribution: 0.00001106837670
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.79500735807505
Hartree energy: 4107.82110360344359
Exchange-correlation energy: -928.08365485686863
Total energy: -3799.94161720895227
outer SCF iter = 1 RMS gradient = 0.69E-06 energy = -3799.9416172090
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.941617208952266
MD| ***************************************************************************
MD| Step number 26900
MD| Time [fs] 13450.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.749052 22.750574
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379994161721E+04 -0.380000045691E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00251184 -3794.0612266262 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00146450 -3797.4374577044 -3.38E+00
3 OT DIIS 0.15E+00 1.4 0.00057051 -3799.3203080687 -1.88E+00
4 OT DIIS 0.15E+00 1.4 0.00032309 -3799.6948959371 -3.75E-01
5 OT DIIS 0.15E+00 1.4 0.00018851 -3799.8542621945 -1.59E-01
6 OT DIIS 0.15E+00 1.4 0.00010050 -3799.9201212854 -6.59E-02
7 OT DIIS 0.15E+00 1.4 0.00005573 -3799.9382635081 -1.81E-02
8 OT DIIS 0.15E+00 1.4 0.00002925 -3799.9440413372 -5.78E-03
9 OT DIIS 0.15E+00 1.4 0.00001538 -3799.9456604093 -1.62E-03
10 OT DIIS 0.15E+00 1.4 0.00000993 -3799.9460365653 -3.76E-04
11 OT DIIS 0.15E+00 1.4 0.00000554 -3799.9462266591 -1.90E-04
12 OT DIIS 0.15E+00 1.4 0.00000332 -3799.9462856977 -5.90E-05
13 OT DIIS 0.15E+00 1.4 0.00000229 -3799.9463042010 -1.85E-05
14 OT DIIS 0.15E+00 1.4 0.00000161 -3799.9463131877 -8.99E-06
15 OT DIIS 0.15E+00 1.4 0.00000124 -3799.9463172215 -4.03E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000000075 -0.0000000075
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000081
Total charge density g-space grids: -0.0000000081
Overlap energy of the core charge distribution: 0.00001124219267
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.42440571653970
Hartree energy: 4107.35842042615786
Exchange-correlation energy: -928.25507022442537
Total energy: -3799.94631722151280
outer SCF iter = 1 RMS gradient = 0.12E-05 energy = -3799.9463172215
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000086 -3799.9463205536 -3.33E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000000075 -0.0000000075
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000081
Total charge density g-space grids: -0.0000000081
Overlap energy of the core charge distribution: 0.00001124219267
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.42597820786159
Hartree energy: 4107.35715682170485
Exchange-correlation energy: -928.25538244337872
Total energy: -3799.94632055359762
outer SCF iter = 2 RMS gradient = 0.86E-06 energy = -3799.9463205536
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.946320553597616
MD| ***************************************************************************
MD| Step number 26908
MD| Time [fs] 13454.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.374381 22.751006
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379994632055E+04 -0.380000044800E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00240286 -3794.5462215389 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139735 -3797.6316047212 -3.09E+00
3 OT DIIS 0.15E+00 1.4 0.00054703 -3799.3414860406 -1.71E+00
4 OT DIIS 0.15E+00 1.4 0.00031095 -3799.6855968324 -3.44E-01
5 OT DIIS 0.15E+00 1.4 0.00017825 -3799.8359694509 -1.50E-01
6 OT DIIS 0.15E+00 1.4 0.00009207 -3799.8956648708 -5.97E-02
7 OT DIIS 0.15E+00 1.4 0.00005092 -3799.9105796648 -1.49E-02
8 OT DIIS 0.15E+00 1.4 0.00002692 -3799.9152817060 -4.70E-03
9 OT DIIS 0.15E+00 1.4 0.00001396 -3799.9166389386 -1.36E-03
10 OT DIIS 0.15E+00 1.4 0.00000876 -3799.9169503792 -3.11E-04
11 OT DIIS 0.15E+00 1.4 0.00000465 -3799.9170961827 -1.46E-04
12 OT DIIS 0.15E+00 1.4 0.00000299 -3799.9171307766 -3.46E-05
13 OT DIIS 0.15E+00 1.4 0.00000171 -3799.9171463878 -1.56E-05
14 OT DIIS 0.15E+00 1.4 0.00000113 -3799.9171505013 -4.11E-06
15 OT DIIS 0.15E+00 1.4 0.00000081 -3799.9171520783 -1.58E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000357 -0.0000000357
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000363
Total charge density g-space grids: -0.0000000363
Overlap energy of the core charge distribution: 0.00001578682577
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.32802949967299
Hartree energy: 4105.99193201680282
Exchange-correlation energy: -928.76304499966659
Total energy: -3799.91715207834386
outer SCF iter = 1 RMS gradient = 0.81E-06 energy = -3799.9171520783
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.917152078343861
MD| ***************************************************************************
MD| Step number 26916
MD| Time [fs] 13458.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.388197 22.751110
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379991715208E+04 -0.380000043433E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243431 -3794.3991873194 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141140 -3797.5627501965 -3.16E+00
3 OT DIIS 0.15E+00 1.4 0.00055296 -3799.2995982401 -1.74E+00
4 OT DIIS 0.15E+00 1.4 0.00031164 -3799.6501396722 -3.51E-01
5 OT DIIS 0.15E+00 1.4 0.00018390 -3799.7955132303 -1.45E-01
6 OT DIIS 0.15E+00 1.4 0.00009654 -3799.8582582330 -6.27E-02
7 OT DIIS 0.15E+00 1.4 0.00005336 -3799.8748739451 -1.66E-02
8 OT DIIS 0.15E+00 1.4 0.00002816 -3799.8801283359 -5.25E-03
9 OT DIIS 0.15E+00 1.4 0.00001476 -3799.8816257789 -1.50E-03
10 OT DIIS 0.15E+00 1.4 0.00000952 -3799.8819722496 -3.46E-04
11 OT DIIS 0.15E+00 1.4 0.00000542 -3799.8821452527 -1.73E-04
12 OT DIIS 0.15E+00 1.4 0.00000323 -3799.8822035270 -5.83E-05
13 OT DIIS 0.15E+00 1.4 0.00000220 -3799.8822220280 -1.85E-05
14 OT DIIS 0.15E+00 1.4 0.00000162 -3799.8822301111 -8.08E-06
15 OT DIIS 0.15E+00 1.4 0.00000122 -3799.8822346901 -4.58E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000000467 -0.0000000467
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000473
Total charge density g-space grids: -0.0000000473
Overlap energy of the core charge distribution: 0.00001599075608
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.05665546428372
Hartree energy: 4107.65797779269997
Exchange-correlation energy: -928.12279955590895
Total energy: -3799.88223469014747
outer SCF iter = 1 RMS gradient = 0.12E-05 energy = -3799.8822346901
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.1 0.00000087 -3799.8822379792 -3.29E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000000467 -0.0000000467
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000473
Total charge density g-space grids: -0.0000000473
Overlap energy of the core charge distribution: 0.00001599075608
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.05676594066472
Hartree energy: 4107.65788754295863
Exchange-correlation energy: -928.12282307160535
Total energy: -3799.88223797920455
outer SCF iter = 2 RMS gradient = 0.87E-06 energy = -3799.8822379792
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.882237979204547
MD| ***************************************************************************
MD| Step number 26924
MD| Time [fs] 13462.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.711955 22.751596
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379988223798E+04 -0.380000041494E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00252119 -3794.0268622239 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00146367 -3797.4201066277 -3.39E+00
3 OT DIIS 0.15E+00 1.4 0.00057618 -3799.2926974749 -1.87E+00
4 OT DIIS 0.15E+00 1.4 0.00032539 -3799.6737985854 -3.81E-01
5 OT DIIS 0.15E+00 1.4 0.00018935 -3799.8353616755 -1.62E-01
6 OT DIIS 0.15E+00 1.4 0.00009858 -3799.9026517846 -6.73E-02
7 OT DIIS 0.15E+00 1.4 0.00005437 -3799.9200293411 -1.74E-02
8 OT DIIS 0.15E+00 1.4 0.00002840 -3799.9254736044 -5.44E-03
9 OT DIIS 0.15E+00 1.4 0.00001479 -3799.9269813717 -1.51E-03
10 OT DIIS 0.15E+00 1.4 0.00000900 -3799.9273447737 -3.63E-04
11 OT DIIS 0.15E+00 1.4 0.00000493 -3799.9274940546 -1.49E-04
12 OT DIIS 0.15E+00 1.4 0.00000322 -3799.9275332837 -3.92E-05
13 OT DIIS 0.15E+00 1.4 0.00000164 -3799.9275537489 -2.05E-05
14 OT DIIS 0.15E+00 1.4 0.00000109 -3799.9275578163 -4.07E-06
15 OT DIIS 0.15E+00 1.4 0.00000078 -3799.9275594846 -1.67E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000264 -0.0000000264
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000271
Total charge density g-space grids: -0.0000000271
Overlap energy of the core charge distribution: 0.00001098214253
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.66075448407673
Hartree energy: 4106.47975992060219
Exchange-correlation energy: -928.59400048944690
Total energy: -3799.92755948460263
outer SCF iter = 1 RMS gradient = 0.78E-06 energy = -3799.9275594846
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.927559484602625
MD| ***************************************************************************
MD| Step number 26932
MD| Time [fs] 13466.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.661577 22.751745
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379992755948E+04 -0.380000040301E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00253993 -3793.9806860921 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00146782 -3797.4203879986 -3.44E+00
3 OT DIIS 0.15E+00 1.4 0.00057575 -3799.2909514066 -1.87E+00
4 OT DIIS 0.15E+00 1.4 0.00032476 -3799.6702112930 -3.79E-01
5 OT DIIS 0.15E+00 1.4 0.00019302 -3799.8270166535 -1.57E-01
6 OT DIIS 0.15E+00 1.4 0.00010096 -3799.8962818603 -6.93E-02
7 OT DIIS 0.15E+00 1.4 0.00005517 -3799.9144687380 -1.82E-02
8 OT DIIS 0.15E+00 1.4 0.00002897 -3799.9200359901 -5.57E-03
9 OT DIIS 0.15E+00 1.4 0.00001499 -3799.9216046193 -1.57E-03
10 OT DIIS 0.15E+00 1.4 0.00000950 -3799.9219591497 -3.55E-04
11 OT DIIS 0.15E+00 1.4 0.00000527 -3799.9221263886 -1.67E-04
12 OT DIIS 0.15E+00 1.4 0.00000279 -3799.9221815181 -5.51E-05
13 OT DIIS 0.15E+00 1.4 0.00000173 -3799.9221949875 -1.35E-05
14 OT DIIS 0.15E+00 1.4 0.00000122 -3799.9221993130 -4.33E-06
15 OT DIIS 0.15E+00 1.4 0.00000084 -3799.9222016439 -2.33E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000843 -0.0000000843
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000849
Total charge density g-space grids: -0.0000000849
Overlap energy of the core charge distribution: 0.00001214957251
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.21763201324575
Hartree energy: 4106.80821694714723
Exchange-correlation energy: -928.47397837184587
Total energy: -3799.92220164385890
outer SCF iter = 1 RMS gradient = 0.84E-06 energy = -3799.9222016439
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.922201643858898
MD| ***************************************************************************
MD| Step number 26940
MD| Time [fs] 13470.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.368623 22.752009
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379992220164E+04 -0.380000039021E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00248574 -3794.2015678090 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00144466 -3797.5028739696 -3.30E+00
3 OT DIIS 0.15E+00 1.4 0.00056480 -3799.3278428471 -1.82E+00
4 OT DIIS 0.15E+00 1.4 0.00032050 -3799.6925407451 -3.65E-01
5 OT DIIS 0.15E+00 1.4 0.00018874 -3799.8472502801 -1.55E-01
6 OT DIIS 0.15E+00 1.4 0.00009835 -3799.9140111418 -6.68E-02
7 OT DIIS 0.15E+00 1.4 0.00005402 -3799.9313218362 -1.73E-02
8 OT DIIS 0.15E+00 1.4 0.00002839 -3799.9366844791 -5.36E-03
9 OT DIIS 0.15E+00 1.4 0.00001474 -3799.9382004316 -1.52E-03
10 OT DIIS 0.15E+00 1.4 0.00000931 -3799.9385455850 -3.45E-04
11 OT DIIS 0.15E+00 1.4 0.00000499 -3799.9387098880 -1.64E-04
12 OT DIIS 0.15E+00 1.4 0.00000312 -3799.9387517401 -4.19E-05
13 OT DIIS 0.15E+00 1.4 0.00000184 -3799.9387685842 -1.68E-05
14 OT DIIS 0.15E+00 1.4 0.00000123 -3799.9387733591 -4.77E-06
15 OT DIIS 0.15E+00 1.4 0.00000089 -3799.9387752556 -1.90E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000002937 -0.0000002937
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000002943
Total charge density g-space grids: -0.0000002943
Overlap energy of the core charge distribution: 0.00001929973148
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.22723368795505
Hartree energy: 4107.50738007385371
Exchange-correlation energy: -928.19932393516285
Total energy: -3799.93877525559992
outer SCF iter = 1 RMS gradient = 0.89E-06 energy = -3799.9387752556
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.938775255599921
MD| ***************************************************************************
MD| Step number 26948
MD| Time [fs] 13474.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.979003 22.752210
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379993877526E+04 -0.380000038015E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00248931 -3794.1742868435 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00144719 -3797.4847046856 -3.31E+00
3 OT DIIS 0.15E+00 1.4 0.00056962 -3799.3177929146 -1.83E+00
4 OT DIIS 0.15E+00 1.4 0.00032332 -3799.6903193786 -3.73E-01
5 OT DIIS 0.15E+00 1.4 0.00018859 -3799.8496692062 -1.59E-01
6 OT DIIS 0.15E+00 1.4 0.00009872 -3799.9162059090 -6.65E-02
7 OT DIIS 0.15E+00 1.4 0.00005467 -3799.9336029231 -1.74E-02
8 OT DIIS 0.15E+00 1.4 0.00002882 -3799.9391074746 -5.50E-03
9 OT DIIS 0.15E+00 1.4 0.00001508 -3799.9406689478 -1.56E-03
10 OT DIIS 0.15E+00 1.4 0.00000945 -3799.9410361612 -3.67E-04
11 OT DIIS 0.15E+00 1.4 0.00000502 -3799.9412065665 -1.70E-04
12 OT DIIS 0.15E+00 1.4 0.00000322 -3799.9412475964 -4.10E-05
13 OT DIIS 0.15E+00 1.4 0.00000190 -3799.9412655847 -1.80E-05
14 OT DIIS 0.15E+00 1.4 0.00000127 -3799.9412707907 -5.21E-06
15 OT DIIS 0.15E+00 1.4 0.00000093 -3799.9412728773 -2.09E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000002315 -0.0000002315
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000002321
Total charge density g-space grids: -0.0000002321
Overlap energy of the core charge distribution: 0.00001235360165
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.80340427443207
Hartree energy: 4106.35406028236139
Exchange-correlation energy: -928.62466540570426
Total energy: -3799.94127287728770
outer SCF iter = 1 RMS gradient = 0.93E-06 energy = -3799.9412728773
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.941272877287702
MD| ***************************************************************************
MD| Step number 26956
MD| Time [fs] 13478.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.654184 22.752357
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379994127288E+04 -0.380000037050E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00249157 -3794.1431687390 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00144619 -3797.4592389714 -3.32E+00
3 OT DIIS 0.15E+00 1.4 0.00056740 -3799.2850714006 -1.83E+00
4 OT DIIS 0.15E+00 1.4 0.00032078 -3799.6548031087 -3.70E-01
5 OT DIIS 0.15E+00 1.4 0.00019145 -3799.8073999631 -1.53E-01
6 OT DIIS 0.15E+00 1.4 0.00010061 -3799.8755151951 -6.81E-02
7 OT DIIS 0.15E+00 1.4 0.00005542 -3799.8936091941 -1.81E-02
8 OT DIIS 0.15E+00 1.4 0.00002912 -3799.8992823915 -5.67E-03
9 OT DIIS 0.15E+00 1.4 0.00001512 -3799.9008788177 -1.60E-03
10 OT DIIS 0.15E+00 1.4 0.00000957 -3799.9012423038 -3.63E-04
11 OT DIIS 0.15E+00 1.4 0.00000530 -3799.9014122976 -1.70E-04
12 OT DIIS 0.15E+00 1.4 0.00000278 -3799.9014679937 -5.57E-05
13 OT DIIS 0.15E+00 1.4 0.00000172 -3799.9014812456 -1.33E-05
14 OT DIIS 0.15E+00 1.4 0.00000120 -3799.9014854319 -4.19E-06
15 OT DIIS 0.15E+00 1.4 0.00000083 -3799.9014877070 -2.28E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999963 0.0000000037
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000031
Total charge density g-space grids: 0.0000000031
Overlap energy of the core charge distribution: 0.00001090319684
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.02051827690320
Hartree energy: 4107.67510205080180
Exchange-correlation energy: -928.12303455595134
Total energy: -3799.90148770702763
outer SCF iter = 1 RMS gradient = 0.83E-06 energy = -3799.9014877070
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.901487707027627
MD| ***************************************************************************
MD| Step number 26964
MD| Time [fs] 13482.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.825618 22.752532
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379990148771E+04 -0.380000035439E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00246208 -3794.3289755093 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142852 -3797.5641758682 -3.24E+00
3 OT DIIS 0.15E+00 1.4 0.00056083 -3799.3462774609 -1.78E+00
4 OT DIIS 0.15E+00 1.4 0.00031787 -3799.7062012252 -3.60E-01
5 OT DIIS 0.15E+00 1.4 0.00018323 -3799.8617402160 -1.56E-01
6 OT DIIS 0.15E+00 1.4 0.00009471 -3799.9247843828 -6.30E-02
7 OT DIIS 0.15E+00 1.4 0.00005235 -3799.9406722437 -1.59E-02
8 OT DIIS 0.15E+00 1.4 0.00002756 -3799.9456693590 -5.00E-03
9 OT DIIS 0.15E+00 1.4 0.00001438 -3799.9470879663 -1.42E-03
10 OT DIIS 0.15E+00 1.4 0.00000850 -3799.9474438008 -3.56E-04
11 OT DIIS 0.15E+00 1.4 0.00000478 -3799.9475741795 -1.30E-04
12 OT DIIS 0.15E+00 1.4 0.00000306 -3799.9476118974 -3.77E-05
13 OT DIIS 0.15E+00 1.4 0.00000155 -3799.9476300930 -1.82E-05
14 OT DIIS 0.15E+00 1.4 0.00000101 -3799.9476337238 -3.63E-06
15 OT DIIS 0.15E+00 1.4 0.00000071 -3799.9476351529 -1.43E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000453 -0.0000000453
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000459
Total charge density g-space grids: -0.0000000459
Overlap energy of the core charge distribution: 0.00001316764273
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.30539287837564
Hartree energy: 4106.72165553274681
Exchange-correlation energy: -928.50061234967916
Total energy: -3799.94763515289242
outer SCF iter = 1 RMS gradient = 0.71E-06 energy = -3799.9476351529
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.947635152892417
MD| ***************************************************************************
MD| Step number 26972
MD| Time [fs] 13486.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.393312 22.752636
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379994763515E+04 -0.380000034581E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00255942 -3793.9158751969 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00147589 -3797.4050723903 -3.49E+00
3 OT DIIS 0.15E+00 1.4 0.00057925 -3799.2905862334 -1.89E+00
4 OT DIIS 0.15E+00 1.4 0.00032547 -3799.6724997685 -3.82E-01
5 OT DIIS 0.15E+00 1.4 0.00019322 -3799.8287361002 -1.56E-01
6 OT DIIS 0.15E+00 1.4 0.00010168 -3799.8972670141 -6.85E-02
7 OT DIIS 0.15E+00 1.4 0.00005590 -3799.9156634474 -1.84E-02
8 OT DIIS 0.15E+00 1.4 0.00002920 -3799.9214078703 -5.74E-03
9 OT DIIS 0.15E+00 1.4 0.00001500 -3799.9230056754 -1.60E-03
10 OT DIIS 0.15E+00 1.4 0.00000952 -3799.9233585670 -3.53E-04
11 OT DIIS 0.15E+00 1.4 0.00000525 -3799.9235262333 -1.68E-04
12 OT DIIS 0.15E+00 1.4 0.00000281 -3799.9235801623 -5.39E-05
13 OT DIIS 0.15E+00 1.4 0.00000176 -3799.9235934189 -1.33E-05
14 OT DIIS 0.15E+00 1.4 0.00000122 -3799.9235979468 -4.53E-06
15 OT DIIS 0.15E+00 1.4 0.00000087 -3799.9236001020 -2.16E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001842 -0.0000001842
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001848
Total charge density g-space grids: -0.0000001848
Overlap energy of the core charge distribution: 0.00001581896724
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.99399769547927
Hartree energy: 4106.96323131605641
Exchange-correlation energy: -928.40676055052791
Total energy: -3799.92360010200355
outer SCF iter = 1 RMS gradient = 0.87E-06 energy = -3799.9236001020
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.923600102003547
MD| ***************************************************************************
MD| Step number 26980
MD| Time [fs] 13490.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.486036 22.752755
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379992360010E+04 -0.380000033334E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00262136 -3793.5893980585 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00152032 -3797.2568298791 -3.67E+00
3 OT DIIS 0.15E+00 1.4 0.00060001 -3799.2738929165 -2.02E+00
4 OT DIIS 0.15E+00 1.4 0.00033868 -3799.6863659353 -4.12E-01
5 OT DIIS 0.15E+00 1.4 0.00020163 -3799.8565034070 -1.70E-01
6 OT DIIS 0.15E+00 1.4 0.00010515 -3799.9326025305 -7.61E-02
7 OT DIIS 0.15E+00 1.4 0.00005757 -3799.9525203217 -1.99E-02
8 OT DIIS 0.15E+00 1.4 0.00003002 -3799.9586595266 -6.14E-03
9 OT DIIS 0.15E+00 1.4 0.00001559 -3799.9603503876 -1.69E-03
10 OT DIIS 0.15E+00 1.4 0.00000986 -3799.9607349752 -3.85E-04
11 OT DIIS 0.15E+00 1.4 0.00000530 -3799.9609189555 -1.84E-04
12 OT DIIS 0.15E+00 1.4 0.00000333 -3799.9609664067 -4.75E-05
13 OT DIIS 0.15E+00 1.4 0.00000192 -3799.9609860468 -1.96E-05
14 OT DIIS 0.15E+00 1.4 0.00000132 -3799.9609911772 -5.13E-06
15 OT DIIS 0.15E+00 1.4 0.00000096 -3799.9609934452 -2.27E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000206 -0.0000000206
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000213
Total charge density g-space grids: -0.0000000213
Overlap energy of the core charge distribution: 0.00001344810753
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.98813334851093
Hartree energy: 4107.67522057137739
Exchange-correlation energy: -928.15027643123631
Total energy: -3799.96099344521917
outer SCF iter = 1 RMS gradient = 0.96E-06 energy = -3799.9609934452
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.960993445219174
MD| ***************************************************************************
MD| Step number 26988
MD| Time [fs] 13494.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.349338 22.752852
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379996099345E+04 -0.380000032695E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00249646 -3794.1933762022 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00144574 -3797.5174175709 -3.32E+00
3 OT DIIS 0.15E+00 1.4 0.00057200 -3799.3386580197 -1.82E+00
4 OT DIIS 0.15E+00 1.4 0.00032068 -3799.7155636555 -3.77E-01
5 OT DIIS 0.15E+00 1.4 0.00018697 -3799.8711125315 -1.56E-01
6 OT DIIS 0.15E+00 1.4 0.00009895 -3799.9355026940 -6.44E-02
7 OT DIIS 0.15E+00 1.4 0.00005521 -3799.9528816080 -1.74E-02
8 OT DIIS 0.15E+00 1.4 0.00002893 -3799.9585191012 -5.64E-03
9 OT DIIS 0.15E+00 1.4 0.00001507 -3799.9600909609 -1.57E-03
10 OT DIIS 0.15E+00 1.4 0.00000950 -3799.9604534734 -3.63E-04
11 OT DIIS 0.15E+00 1.4 0.00000519 -3799.9606241473 -1.71E-04
12 OT DIIS 0.15E+00 1.4 0.00000318 -3799.9606719577 -4.78E-05
13 OT DIIS 0.15E+00 1.4 0.00000209 -3799.9606885120 -1.66E-05
14 OT DIIS 0.15E+00 1.4 0.00000139 -3799.9606956770 -7.16E-06
15 OT DIIS 0.15E+00 1.4 0.00000104 -3799.9606983724 -2.70E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1779.9999998239 0.0000001761
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001755
Total charge density g-space grids: 0.0000001755
Overlap energy of the core charge distribution: 0.00000972578891
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.51560375909003
Hartree energy: 4106.55822458704461
Exchange-correlation energy: -928.56045206236445
Total energy: -3799.96069837241976
outer SCF iter = 1 RMS gradient = 0.10E-05 energy = -3799.9606983724
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.1 0.00000073 -3799.9607004196 -2.05E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1779.9999998239 0.0000001761
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001755
Total charge density g-space grids: 0.0000001755
Overlap energy of the core charge distribution: 0.00000972578891
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.51653783812253
Hartree energy: 4106.55748823834801
Exchange-correlation energy: -928.56065183985061
Total energy: -3799.96070041956955
outer SCF iter = 2 RMS gradient = 0.73E-06 energy = -3799.9607004196
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.960700419569548
MD| ***************************************************************************
MD| Step number 26996
MD| Time [fs] 13498.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.324559 22.753269
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379996070042E+04 -0.380000032053E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00236767 -3794.7232850246 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00136899 -3797.7122398555 -2.99E+00
3 OT DIIS 0.15E+00 1.4 0.00053800 -3799.3417047244 -1.63E+00
4 OT DIIS 0.15E+00 1.4 0.00030142 -3799.6744700872 -3.33E-01
5 OT DIIS 0.15E+00 1.4 0.00017533 -3799.8120011267 -1.38E-01
6 OT DIIS 0.15E+00 1.4 0.00009205 -3799.8687332749 -5.67E-02
7 OT DIIS 0.15E+00 1.4 0.00005088 -3799.8837025639 -1.50E-02
8 OT DIIS 0.15E+00 1.4 0.00002658 -3799.8884551196 -4.75E-03
9 OT DIIS 0.15E+00 1.4 0.00001361 -3799.8897805007 -1.33E-03
10 OT DIIS 0.15E+00 1.4 0.00000864 -3799.8900692995 -2.89E-04
11 OT DIIS 0.15E+00 1.4 0.00000472 -3799.8902076823 -1.38E-04
12 OT DIIS 0.15E+00 1.4 0.00000263 -3799.8902497709 -4.21E-05
13 OT DIIS 0.15E+00 1.4 0.00000170 -3799.8902609231 -1.12E-05
14 OT DIIS 0.15E+00 1.4 0.00000116 -3799.8902651555 -4.23E-06
15 OT DIIS 0.15E+00 1.4 0.00000084 -3799.8902670220 -1.87E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998781 0.0000001219
Core density on regular grids: 1779.9999999993 -0.0000000007
Total charge density on r-space grids: 0.0000001212
Total charge density g-space grids: 0.0000001212
Overlap energy of the core charge distribution: 0.00001337129242
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.60534598395679
Hartree energy: 4107.25498368901481
Exchange-correlation energy: -928.27652568424219
Total energy: -3799.89026702195588
outer SCF iter = 1 RMS gradient = 0.84E-06 energy = -3799.8902670220
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.890267021955879
MD| ***************************************************************************
MD| Step number 27004
MD| Time [fs] 13502.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.815586 22.753441
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379989026702E+04 -0.380000030271E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00242454 -3794.5235370132 -3.79E+03
2 OT DIIS 0.15E+00 1.3 0.00140408 -3797.6580605495 -3.13E+00
3 OT DIIS 0.15E+00 1.4 0.00055305 -3799.3761803335 -1.72E+00
4 OT DIIS 0.15E+00 1.4 0.00031052 -3799.7268576074 -3.51E-01
5 OT DIIS 0.15E+00 1.4 0.00017819 -3799.8748375004 -1.48E-01
6 OT DIIS 0.15E+00 1.4 0.00009267 -3799.9339419639 -5.91E-02
7 OT DIIS 0.15E+00 1.4 0.00005148 -3799.9491182930 -1.52E-02
8 OT DIIS 0.15E+00 1.4 0.00002708 -3799.9539740385 -4.86E-03
9 OT DIIS 0.15E+00 1.4 0.00001414 -3799.9553456282 -1.37E-03
10 OT DIIS 0.15E+00 1.4 0.00000863 -3799.9556815888 -3.36E-04
11 OT DIIS 0.15E+00 1.4 0.00000485 -3799.9558201263 -1.39E-04
12 OT DIIS 0.15E+00 1.4 0.00000328 -3799.9558581592 -3.80E-05
13 OT DIIS 0.15E+00 1.4 0.00000182 -3799.9558803219 -2.22E-05
14 OT DIIS 0.15E+00 1.4 0.00000128 -3799.9558858182 -5.50E-06
15 OT DIIS 0.15E+00 1.4 0.00000096 -3799.9558885316 -2.71E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999897 0.0000000103
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000096
Total charge density g-space grids: 0.0000000096
Overlap energy of the core charge distribution: 0.00001846515852
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.31633955169718
Hartree energy: 4106.70647234985972
Exchange-correlation energy: -928.50463451634232
Total energy: -3799.95588853160598
outer SCF iter = 1 RMS gradient = 0.96E-06 energy = -3799.9558885316
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.955888531605979
MD| ***************************************************************************
MD| Step number 27012
MD| Time [fs] 13506.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 26.642586 22.754070
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379995588853E+04 -0.380000029553E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00257749 -3793.8339252185 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00148952 -3797.3754484284 -3.54E+00
3 OT DIIS 0.15E+00 1.4 0.00058663 -3799.3017059220 -1.93E+00
4 OT DIIS 0.15E+00 1.4 0.00033071 -3799.6946819887 -3.93E-01
5 OT DIIS 0.15E+00 1.4 0.00019731 -3799.8558590533 -1.61E-01
6 OT DIIS 0.15E+00 1.4 0.00010200 -3799.9284101964 -7.26E-02
7 OT DIIS 0.15E+00 1.4 0.00005544 -3799.9469476102 -1.85E-02
8 OT DIIS 0.15E+00 1.4 0.00002879 -3799.9525671770 -5.62E-03
9 OT DIIS 0.15E+00 1.4 0.00001478 -3799.9541052948 -1.54E-03
10 OT DIIS 0.15E+00 1.4 0.00000937 -3799.9544454033 -3.40E-04
11 OT DIIS 0.15E+00 1.4 0.00000513 -3799.9546073988 -1.62E-04
12 OT DIIS 0.15E+00 1.4 0.00000277 -3799.9546577748 -5.04E-05
13 OT DIIS 0.15E+00 1.4 0.00000164 -3799.9546709064 -1.31E-05
14 OT DIIS 0.15E+00 1.4 0.00000111 -3799.9546746365 -3.73E-06
15 OT DIIS 0.15E+00 1.4 0.00000075 -3799.9546763738 -1.74E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999282 0.0000000718
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000711
Total charge density g-space grids: 0.0000000711
Overlap energy of the core charge distribution: 0.00001153880743
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.22058566509122
Hartree energy: 4106.77892231881833
Exchange-correlation energy: -928.48011151454625
Total energy: -3799.95467637380898
outer SCF iter = 1 RMS gradient = 0.75E-06 energy = -3799.9546763738
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.954676373808979
MD| ***************************************************************************
MD| Step number 27020
MD| Time [fs] 13510.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.901880 22.754255
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379995467637E+04 -0.380000028817E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00261655 -3793.6358759647 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00151526 -3797.2879003860 -3.65E+00
3 OT DIIS 0.15E+00 1.4 0.00059630 -3799.2875182268 -2.00E+00
4 OT DIIS 0.15E+00 1.4 0.00033651 -3799.6946563845 -4.07E-01
5 OT DIIS 0.15E+00 1.4 0.00019775 -3799.8648172662 -1.70E-01
6 OT DIIS 0.15E+00 1.4 0.00010378 -3799.9374498687 -7.26E-02
7 OT DIIS 0.15E+00 1.4 0.00005714 -3799.9567140570 -1.93E-02
8 OT DIIS 0.15E+00 1.4 0.00002996 -3799.9627333822 -6.02E-03
9 OT DIIS 0.15E+00 1.4 0.00001563 -3799.9644195290 -1.69E-03
10 OT DIIS 0.15E+00 1.4 0.00000992 -3799.9648079750 -3.88E-04
11 OT DIIS 0.15E+00 1.4 0.00000543 -3799.9649954133 -1.87E-04
12 OT DIIS 0.15E+00 1.4 0.00000343 -3799.9650468359 -5.14E-05
13 OT DIIS 0.15E+00 1.4 0.00000217 -3799.9650673127 -2.05E-05
14 OT DIIS 0.15E+00 1.4 0.00000151 -3799.9650745938 -7.28E-06
15 OT DIIS 0.15E+00 1.4 0.00000115 -3799.9650779090 -3.32E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1779.9999998925 0.0000001075
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001068
Total charge density g-space grids: 0.0000001068
Overlap energy of the core charge distribution: 0.00001275227785
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.62238138018620
Hartree energy: 4107.94211026461562
Exchange-correlation energy: -928.05549792413717
Total energy: -3799.96507790903524
outer SCF iter = 1 RMS gradient = 0.11E-05 energy = -3799.9650779090
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000081 -3799.9650804889 -2.58E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1779.9999998925 0.0000001075
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001068
Total charge density g-space grids: 0.0000001068
Overlap energy of the core charge distribution: 0.00001275227785
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.62284047927187
Hartree energy: 4107.94173342327667
Exchange-correlation energy: -928.05558276171860
Total energy: -3799.96508048887017
outer SCF iter = 2 RMS gradient = 0.81E-06 energy = -3799.9650804889
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.965080488870171
MD| ***************************************************************************
MD| Step number 27028
MD| Time [fs] 13514.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.282910 22.754663
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379996508049E+04 -0.380000028249E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00255244 -3793.9940677431 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00147648 -3797.4679536644 -3.47E+00
3 OT DIIS 0.15E+00 1.4 0.00057997 -3799.3639084525 -1.90E+00
4 OT DIIS 0.15E+00 1.4 0.00032627 -3799.7486770099 -3.85E-01
5 OT DIIS 0.15E+00 1.4 0.00019160 -3799.9080148557 -1.59E-01
6 OT DIIS 0.15E+00 1.4 0.00010068 -3799.9757725339 -6.78E-02
7 OT DIIS 0.15E+00 1.4 0.00005560 -3799.9938038677 -1.80E-02
8 OT DIIS 0.15E+00 1.4 0.00002897 -3799.9995114248 -5.71E-03
9 OT DIIS 0.15E+00 1.4 0.00001489 -3800.0010912760 -1.58E-03
10 OT DIIS 0.15E+00 1.4 0.00000945 -3800.0014385771 -3.47E-04
11 OT DIIS 0.15E+00 1.4 0.00000507 -3800.0016064214 -1.68E-04
12 OT DIIS 0.15E+00 1.4 0.00000305 -3800.0016512004 -4.48E-05
13 OT DIIS 0.15E+00 1.4 0.00000187 -3800.0016666941 -1.55E-05
14 OT DIIS 0.15E+00 1.4 0.00000125 -3800.0016716834 -4.99E-06
15 OT DIIS 0.15E+00 1.4 0.00000091 -3800.0016736530 -1.97E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000040 -0.0000000040
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000046
Total charge density g-space grids: -0.0000000046
Overlap energy of the core charge distribution: 0.00001530303950
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.45955185638741
Hartree energy: 4106.58367333486785
Exchange-correlation energy: -928.57082976532740
Total energy: -3800.00167365301058
outer SCF iter = 1 RMS gradient = 0.91E-06 energy = -3800.0016736530
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.001673653010585
MD| ***************************************************************************
MD| Step number 27036
MD| Time [fs] 13518.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.463719 22.754777
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000167365E+04 -0.380000028271E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00245413 -3794.3739392955 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141910 -3797.5846546054 -3.21E+00
3 OT DIIS 0.15E+00 1.4 0.00055918 -3799.3357018958 -1.75E+00
4 OT DIIS 0.15E+00 1.4 0.00031306 -3799.6944833275 -3.59E-01
5 OT DIIS 0.15E+00 1.4 0.00018320 -3799.8418769822 -1.47E-01
6 OT DIIS 0.15E+00 1.4 0.00009560 -3799.9041313487 -6.23E-02
7 OT DIIS 0.15E+00 1.4 0.00005274 -3799.9203339061 -1.62E-02
8 OT DIIS 0.15E+00 1.4 0.00002780 -3799.9254243110 -5.09E-03
9 OT DIIS 0.15E+00 1.4 0.00001451 -3799.9268720997 -1.45E-03
10 OT DIIS 0.15E+00 1.4 0.00000922 -3799.9272072378 -3.35E-04
11 OT DIIS 0.15E+00 1.4 0.00000509 -3799.9273682399 -1.61E-04
12 OT DIIS 0.15E+00 1.4 0.00000305 -3799.9274160464 -4.78E-05
13 OT DIIS 0.15E+00 1.4 0.00000201 -3799.9274316002 -1.56E-05
14 OT DIIS 0.15E+00 1.4 0.00000139 -3799.9274378764 -6.28E-06
15 OT DIIS 0.15E+00 1.4 0.00000102 -3799.9274407624 -2.89E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1779.9999998973 0.0000001027
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001021
Total charge density g-space grids: 0.0000001021
Overlap energy of the core charge distribution: 0.00001394716489
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.62224079866155
Hartree energy: 4107.22805082711875
Exchange-correlation energy: -928.30366195332783
Total energy: -3799.92744076236067
outer SCF iter = 1 RMS gradient = 0.10E-05 energy = -3799.9274407624
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.1 0.00000071 -3799.9274427347 -1.97E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1779.9999998973 0.0000001027
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001021
Total charge density g-space grids: 0.0000001021
Overlap energy of the core charge distribution: 0.00001394716489
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.62213849180944
Hartree energy: 4107.22813973851680
Exchange-correlation energy: -928.30365053019796
Total energy: -3799.92744273468452
outer SCF iter = 2 RMS gradient = 0.71E-06 energy = -3799.9274427347
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.927442734684519
MD| ***************************************************************************
MD| Step number 27044
MD| Time [fs] 13522.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.399290 22.755202
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379992744273E+04 -0.380000027100E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00237062 -3794.7254397222 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137571 -3797.7251935428 -3.00E+00
3 OT DIIS 0.15E+00 1.4 0.00054140 -3799.3785975280 -1.65E+00
4 OT DIIS 0.15E+00 1.4 0.00030279 -3799.7161867519 -3.38E-01
5 OT DIIS 0.15E+00 1.4 0.00017449 -3799.8563547266 -1.40E-01
6 OT DIIS 0.15E+00 1.4 0.00009237 -3799.9123554787 -5.60E-02
7 OT DIIS 0.15E+00 1.4 0.00005130 -3799.9274985198 -1.51E-02
8 OT DIIS 0.15E+00 1.4 0.00002676 -3799.9323409764 -4.84E-03
9 OT DIIS 0.15E+00 1.4 0.00001384 -3799.9336837115 -1.34E-03
10 OT DIIS 0.15E+00 1.4 0.00000876 -3799.9339864267 -3.03E-04
11 OT DIIS 0.15E+00 1.4 0.00000470 -3799.9341325615 -1.46E-04
12 OT DIIS 0.15E+00 1.4 0.00000310 -3799.9341677778 -3.52E-05
13 OT DIIS 0.15E+00 1.4 0.00000180 -3799.9341851909 -1.74E-05
14 OT DIIS 0.15E+00 1.4 0.00000118 -3799.9341903081 -5.12E-06
15 OT DIIS 0.15E+00 1.4 0.00000089 -3799.9341921334 -1.83E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999258 0.0000000742
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000736
Total charge density g-space grids: 0.0000000736
Overlap energy of the core charge distribution: 0.00001292697191
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.95458012814015
Hartree energy: 4107.72896174893594
Exchange-correlation energy: -928.14366255544826
Total energy: -3799.93419213337847
outer SCF iter = 1 RMS gradient = 0.89E-06 energy = -3799.9341921334
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.934192133378474
MD| ***************************************************************************
MD| Step number 27052
MD| Time [fs] 13526.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.906239 22.755387
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379993419213E+04 -0.380000026038E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243018 -3794.4535985088 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140846 -3797.6045260310 -3.15E+00
3 OT DIIS 0.15E+00 1.4 0.00055510 -3799.3348253134 -1.73E+00
4 OT DIIS 0.15E+00 1.4 0.00031434 -3799.6884758677 -3.54E-01
5 OT DIIS 0.15E+00 1.4 0.00018232 -3799.8396010851 -1.51E-01
6 OT DIIS 0.15E+00 1.4 0.00009395 -3799.9021223119 -6.25E-02
7 OT DIIS 0.15E+00 1.4 0.00005179 -3799.9177069414 -1.56E-02
8 OT DIIS 0.15E+00 1.4 0.00002718 -3799.9225946855 -4.89E-03
9 OT DIIS 0.15E+00 1.4 0.00001403 -3799.9239750378 -1.38E-03
10 OT DIIS 0.15E+00 1.4 0.00000886 -3799.9242855956 -3.11E-04
11 OT DIIS 0.15E+00 1.4 0.00000475 -3799.9244338776 -1.48E-04
12 OT DIIS 0.15E+00 1.4 0.00000308 -3799.9244702662 -3.64E-05
13 OT DIIS 0.15E+00 1.4 0.00000174 -3799.9244874013 -1.71E-05
14 OT DIIS 0.15E+00 1.4 0.00000119 -3799.9244916833 -4.28E-06
15 OT DIIS 0.15E+00 1.4 0.00000086 -3799.9244935567 -1.87E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999910 0.0000000090
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000084
Total charge density g-space grids: 0.0000000084
Overlap energy of the core charge distribution: 0.00001093660598
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.95755929440884
Hartree energy: 4106.30327699305690
Exchange-correlation energy: -928.71125639875140
Total energy: -3799.92449355665667
outer SCF iter = 1 RMS gradient = 0.86E-06 energy = -3799.9244935567
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.924493556656671
MD| ***************************************************************************
MD| Step number 27060
MD| Time [fs] 13530.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.251642 22.755467
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379992449356E+04 -0.380000024822E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00255724 -3793.8541481507 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00148364 -3797.3464205831 -3.49E+00
3 OT DIIS 0.15E+00 1.4 0.00058164 -3799.2673515447 -1.92E+00
4 OT DIIS 0.15E+00 1.4 0.00032889 -3799.6567347342 -3.89E-01
5 OT DIIS 0.15E+00 1.4 0.00019260 -3799.8210287075 -1.64E-01
6 OT DIIS 0.15E+00 1.4 0.00010156 -3799.8898611457 -6.88E-02
7 OT DIIS 0.15E+00 1.4 0.00005571 -3799.9082601981 -1.84E-02
8 OT DIIS 0.15E+00 1.5 0.00002916 -3799.9139396330 -5.68E-03
9 OT DIIS 0.15E+00 1.4 0.00001500 -3799.9155269429 -1.59E-03
10 OT DIIS 0.15E+00 1.4 0.00000952 -3799.9158787339 -3.52E-04
11 OT DIIS 0.15E+00 1.4 0.00000520 -3799.9160465633 -1.68E-04
12 OT DIIS 0.15E+00 1.4 0.00000273 -3799.9160993202 -5.28E-05
13 OT DIIS 0.15E+00 1.4 0.00000172 -3799.9161113866 -1.21E-05
14 OT DIIS 0.15E+00 1.4 0.00000117 -3799.9161155518 -4.17E-06
15 OT DIIS 0.15E+00 1.4 0.00000081 -3799.9161174710 -1.92E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999327 0.0000000673
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000666
Total charge density g-space grids: 0.0000000666
Overlap energy of the core charge distribution: 0.00001610105605
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.35434696906987
Hartree energy: 4108.18437916195035
Exchange-correlation energy: -927.98077532108300
Total energy: -3799.91611747098477
outer SCF iter = 1 RMS gradient = 0.81E-06 energy = -3799.9161174710
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.916117470984773
MD| ***************************************************************************
MD| Step number 27068
MD| Time [fs] 13534.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.434595 22.755576
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379991611747E+04 -0.380000023474E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00256794 -3793.8341359637 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00149581 -3797.3602382668 -3.53E+00
3 OT DIIS 0.15E+00 1.4 0.00058619 -3799.3236550517 -1.96E+00
4 OT DIIS 0.15E+00 1.4 0.00033187 -3799.7186856809 -3.95E-01
5 OT DIIS 0.15E+00 1.4 0.00019400 -3799.8858600710 -1.67E-01
6 OT DIIS 0.15E+00 1.4 0.00010056 -3799.9565851655 -7.07E-02
7 OT DIIS 0.15E+00 1.4 0.00005522 -3799.9746258132 -1.80E-02
8 OT DIIS 0.15E+00 1.4 0.00002923 -3799.9802196006 -5.59E-03
9 OT DIIS 0.15E+00 1.4 0.00001534 -3799.9818345477 -1.61E-03
10 OT DIIS 0.15E+00 1.4 0.00000978 -3799.9822141149 -3.80E-04
11 OT DIIS 0.15E+00 1.4 0.00000530 -3799.9823993683 -1.85E-04
12 OT DIIS 0.15E+00 1.4 0.00000354 -3799.9824449948 -4.56E-05
13 OT DIIS 0.15E+00 1.4 0.00000199 -3799.9824697103 -2.47E-05
14 OT DIIS 0.15E+00 1.4 0.00000142 -3799.9824756821 -5.97E-06
15 OT DIIS 0.15E+00 1.4 0.00000107 -3799.9824787163 -3.03E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000000640 -0.0000000640
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000646
Total charge density g-space grids: -0.0000000646
Overlap energy of the core charge distribution: 0.00001524047202
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.26737433391554
Hartree energy: 4106.75349402274696
Exchange-correlation energy: -928.52927793150491
Total energy: -3799.98247871634885
outer SCF iter = 1 RMS gradient = 0.11E-05 energy = -3799.9824787163
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.1 0.00000074 -3799.9824810576 -2.34E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000000640 -0.0000000640
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000646
Total charge density g-space grids: -0.0000000646
Overlap energy of the core charge distribution: 0.00001524047202
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.26815209302458
Hartree energy: 4106.75286125384628
Exchange-correlation energy: -928.52942526298739
Total energy: -3799.98248105762286
outer SCF iter = 2 RMS gradient = 0.74E-06 energy = -3799.9824810576
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.982481057622863
MD| ***************************************************************************
MD| Step number 27076
MD| Time [fs] 13538.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.106240 22.755952
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998248106E+04 -0.380000023190E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00247511 -3794.2803830754 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00143610 -3797.5514546608 -3.27E+00
3 OT DIIS 0.15E+00 1.4 0.00056404 -3799.3513702456 -1.80E+00
4 OT DIIS 0.15E+00 1.4 0.00031607 -3799.7178317702 -3.66E-01
5 OT DIIS 0.15E+00 1.4 0.00018403 -3799.8691176795 -1.51E-01
6 OT DIIS 0.15E+00 1.4 0.00009701 -3799.9312996209 -6.22E-02
7 OT DIIS 0.15E+00 1.4 0.00005371 -3799.9478685517 -1.66E-02
8 OT DIIS 0.15E+00 1.4 0.00002844 -3799.9530945073 -5.23E-03
9 OT DIIS 0.15E+00 1.4 0.00001499 -3799.9545972449 -1.50E-03
10 OT DIIS 0.15E+00 1.4 0.00000940 -3799.9549613822 -3.64E-04
11 OT DIIS 0.15E+00 1.4 0.00000525 -3799.9551273930 -1.66E-04
12 OT DIIS 0.15E+00 1.4 0.00000293 -3799.9551816817 -5.43E-05
13 OT DIIS 0.15E+00 1.4 0.00000200 -3799.9551954282 -1.37E-05
14 OT DIIS 0.15E+00 1.4 0.00000134 -3799.9552022396 -6.81E-06
15 OT DIIS 0.15E+00 1.4 0.00000099 -3799.9552050315 -2.79E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000754 -0.0000000754
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000760
Total charge density g-space grids: -0.0000000760
Overlap energy of the core charge distribution: 0.00001031706430
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.08777811490654
Hartree energy: 4106.86857772869007
Exchange-correlation energy: -928.43748681013312
Total energy: -3799.95520503145053
outer SCF iter = 1 RMS gradient = 0.99E-06 energy = -3799.9552050315
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.955205031450532
MD| ***************************************************************************
MD| Step number 27084
MD| Time [fs] 13542.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.857930 22.756288
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379995520503E+04 -0.380000022471E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00241896 -3794.5452539523 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140106 -3797.6658223424 -3.12E+00
3 OT DIIS 0.15E+00 1.4 0.00055222 -3799.3771143393 -1.71E+00
4 OT DIIS 0.15E+00 1.4 0.00031050 -3799.7268960775 -3.50E-01
5 OT DIIS 0.15E+00 1.4 0.00017972 -3799.8735080017 -1.47E-01
6 OT DIIS 0.15E+00 1.4 0.00009326 -3799.9336774503 -6.02E-02
7 OT DIIS 0.15E+00 1.4 0.00005156 -3799.9490854124 -1.54E-02
8 OT DIIS 0.15E+00 1.4 0.00002703 -3799.9539785732 -4.89E-03
9 OT DIIS 0.15E+00 1.4 0.00001397 -3799.9553550896 -1.38E-03
10 OT DIIS 0.15E+00 1.4 0.00000864 -3799.9556736057 -3.19E-04
11 OT DIIS 0.15E+00 1.4 0.00000471 -3799.9558127529 -1.39E-04
12 OT DIIS 0.15E+00 1.4 0.00000312 -3799.9558481135 -3.54E-05
13 OT DIIS 0.15E+00 1.4 0.00000162 -3799.9558674469 -1.93E-05
14 OT DIIS 0.15E+00 1.4 0.00000113 -3799.9558713987 -3.95E-06
15 OT DIIS 0.15E+00 1.4 0.00000084 -3799.9558732609 -1.86E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999814 0.0000000186
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000179
Total charge density g-space grids: 0.0000000179
Overlap energy of the core charge distribution: 0.00001413172372
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.72761611362466
Hartree energy: 4107.85450313901583
Exchange-correlation energy: -928.06392226332093
Total energy: -3799.95587326093482
outer SCF iter = 1 RMS gradient = 0.84E-06 energy = -3799.9558732609
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.955873260934823
MD| ***************************************************************************
MD| Step number 27092
MD| Time [fs] 13546.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.582243 22.756420
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379995587326E+04 -0.380000021763E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00247664 -3794.2854526030 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00143299 -3797.5555750676 -3.27E+00
3 OT DIIS 0.15E+00 1.4 0.00056571 -3799.3423501747 -1.79E+00
4 OT DIIS 0.15E+00 1.4 0.00031817 -3799.7089355690 -3.67E-01
5 OT DIIS 0.15E+00 1.4 0.00018596 -3799.8616010430 -1.53E-01
6 OT DIIS 0.15E+00 1.4 0.00009767 -3799.9255887291 -6.40E-02
7 OT DIIS 0.15E+00 1.4 0.00005463 -3799.9424455861 -1.69E-02
8 OT DIIS 0.15E+00 1.4 0.00002886 -3799.9479181942 -5.47E-03
9 OT DIIS 0.15E+00 1.4 0.00001524 -3799.9494742227 -1.56E-03
10 OT DIIS 0.15E+00 1.4 0.00000955 -3799.9498526390 -3.78E-04
11 OT DIIS 0.15E+00 1.4 0.00000526 -3799.9500276915 -1.75E-04
12 OT DIIS 0.15E+00 1.4 0.00000340 -3799.9500750115 -4.73E-05
13 OT DIIS 0.15E+00 1.4 0.00000222 -3799.9500948506 -1.98E-05
14 OT DIIS 0.15E+00 1.4 0.00000148 -3799.9501032396 -8.39E-06
15 OT DIIS 0.15E+00 1.4 0.00000112 -3799.9501065590 -3.32E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1779.9999998833 0.0000001167
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001161
Total charge density g-space grids: 0.0000001161
Overlap energy of the core charge distribution: 0.00001597016114
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.59924321337985
Hartree energy: 4105.80530945011742
Exchange-correlation energy: -928.88059081071651
Total energy: -3799.95010655903616
outer SCF iter = 1 RMS gradient = 0.11E-05 energy = -3799.9501065590
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000081 -3799.9501089907 -2.43E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1779.9999998833 0.0000001167
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001161
Total charge density g-space grids: 0.0000001161
Overlap energy of the core charge distribution: 0.00001597016114
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.60006244457963
Hartree energy: 4105.80463848393538
Exchange-correlation energy: -928.88074150742818
Total energy: -3799.95010899072986
outer SCF iter = 2 RMS gradient = 0.81E-06 energy = -3799.9501089907
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.950108990729859
MD| ***************************************************************************
MD| Step number 27100
MD| Time [fs] 13550.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.136255 22.756799
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379995010899E+04 -0.380000020964E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00255045 -3793.9076680058 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00147841 -3797.3801566298 -3.47E+00
3 OT DIIS 0.15E+00 1.4 0.00058074 -3799.2858165648 -1.91E+00
4 OT DIIS 0.15E+00 1.4 0.00032699 -3799.6743931826 -3.89E-01
5 OT DIIS 0.15E+00 1.4 0.00019121 -3799.8360521025 -1.62E-01
6 OT DIIS 0.15E+00 1.4 0.00010037 -3799.9035575402 -6.75E-02
7 OT DIIS 0.15E+00 1.4 0.00005522 -3799.9213755189 -1.78E-02
8 OT DIIS 0.15E+00 1.4 0.00002884 -3799.9269549920 -5.58E-03
9 OT DIIS 0.15E+00 1.4 0.00001477 -3799.9285117466 -1.56E-03
10 OT DIIS 0.15E+00 1.4 0.00000942 -3799.9288502887 -3.39E-04
11 OT DIIS 0.15E+00 1.4 0.00000515 -3799.9290143379 -1.64E-04
12 OT DIIS 0.15E+00 1.4 0.00000266 -3799.9290666634 -5.23E-05
13 OT DIIS 0.15E+00 1.4 0.00000162 -3799.9290785592 -1.19E-05
14 OT DIIS 0.15E+00 1.4 0.00000112 -3799.9290821944 -3.64E-06
15 OT DIIS 0.15E+00 1.4 0.00000076 -3799.9290840258 -1.83E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999385 0.0000000615
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000609
Total charge density g-space grids: 0.0000000609
Overlap energy of the core charge distribution: 0.00001154733886
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.56095640513695
Hartree energy: 4108.01962598574937
Exchange-correlation energy: -928.03559358200823
Total energy: -3799.92908402575995
outer SCF iter = 1 RMS gradient = 0.76E-06 energy = -3799.9290840258
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.929084025759948
MD| ***************************************************************************
MD| Step number 27108
MD| Time [fs] 13554.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.890588 22.756980
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379992908403E+04 -0.380000019832E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00250979 -3794.0777932367 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00146439 -3797.4480897514 -3.37E+00
3 OT DIIS 0.15E+00 1.4 0.00057364 -3799.3346304291 -1.89E+00
4 OT DIIS 0.15E+00 1.4 0.00032477 -3799.7144620984 -3.80E-01
5 OT DIIS 0.15E+00 1.4 0.00018652 -3799.8778761274 -1.63E-01
6 OT DIIS 0.15E+00 1.4 0.00009637 -3799.9432777915 -6.54E-02
7 OT DIIS 0.15E+00 1.4 0.00005314 -3799.9596602588 -1.64E-02
8 OT DIIS 0.15E+00 1.4 0.00002807 -3799.9647803923 -5.12E-03
9 OT DIIS 0.15E+00 1.4 0.00001467 -3799.9662500613 -1.47E-03
10 OT DIIS 0.15E+00 1.4 0.00000904 -3799.9666049698 -3.55E-04
11 OT DIIS 0.15E+00 1.4 0.00000486 -3799.9667597631 -1.55E-04
12 OT DIIS 0.15E+00 1.4 0.00000326 -3799.9667962724 -3.65E-05
13 OT DIIS 0.15E+00 1.4 0.00000166 -3799.9668171559 -2.09E-05
14 OT DIIS 0.15E+00 1.4 0.00000110 -3799.9668212789 -4.12E-06
15 OT DIIS 0.15E+00 1.4 0.00000079 -3799.9668229640 -1.69E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000122 -0.0000000122
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000128
Total charge density g-space grids: -0.0000000128
Overlap energy of the core charge distribution: 0.00001348134217
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.89378757548184
Hartree energy: 4107.04497069937497
Exchange-correlation energy: -928.43151033820413
Total energy: -3799.96682296398376
outer SCF iter = 1 RMS gradient = 0.79E-06 energy = -3799.9668229640
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.966822963983759
MD| ***************************************************************************
MD| Step number 27116
MD| Time [fs] 13558.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.318497 22.757069
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379996682296E+04 -0.380000019301E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00244229 -3794.4367778888 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141764 -3797.6224361660 -3.19E+00
3 OT DIIS 0.15E+00 1.4 0.00055623 -3799.3771968373 -1.75E+00
4 OT DIIS 0.15E+00 1.4 0.00031343 -3799.7335867612 -3.56E-01
5 OT DIIS 0.15E+00 1.4 0.00018269 -3799.8829007720 -1.49E-01
6 OT DIIS 0.15E+00 1.4 0.00009527 -3799.9448290491 -6.19E-02
7 OT DIIS 0.15E+00 1.4 0.00005236 -3799.9608662863 -1.60E-02
8 OT DIIS 0.15E+00 1.4 0.00002753 -3799.9658405665 -4.97E-03
9 OT DIIS 0.15E+00 1.4 0.00001443 -3799.9672537629 -1.41E-03
10 OT DIIS 0.15E+00 1.4 0.00000920 -3799.9675831374 -3.29E-04
11 OT DIIS 0.15E+00 1.4 0.00000502 -3799.9677441723 -1.61E-04
12 OT DIIS 0.15E+00 1.4 0.00000280 -3799.9677926206 -4.84E-05
13 OT DIIS 0.15E+00 1.4 0.00000186 -3799.9678050910 -1.25E-05
14 OT DIIS 0.15E+00 1.4 0.00000125 -3799.9678104535 -5.36E-06
15 OT DIIS 0.15E+00 1.4 0.00000092 -3799.9678126442 -2.19E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998157 0.0000001843
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001836
Total charge density g-space grids: 0.0000001836
Overlap energy of the core charge distribution: 0.00001185970270
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.26302517258364
Hartree energy: 4106.73588778015983
Exchange-correlation energy: -928.49265307468329
Total energy: -3799.96781264421406
outer SCF iter = 1 RMS gradient = 0.92E-06 energy = -3799.9678126442
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.967812644214064
MD| ***************************************************************************
MD| Step number 27124
MD| Time [fs] 13562.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.385561 22.757169
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379996781264E+04 -0.380000018787E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00244754 -3794.4327868958 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141725 -3797.6276121068 -3.19E+00
3 OT DIIS 0.15E+00 1.4 0.00056021 -3799.3784555556 -1.75E+00
4 OT DIIS 0.15E+00 1.4 0.00031509 -3799.7399265132 -3.61E-01
5 OT DIIS 0.15E+00 1.4 0.00018364 -3799.8904518820 -1.51E-01
6 OT DIIS 0.15E+00 1.4 0.00009567 -3799.9532848490 -6.28E-02
7 OT DIIS 0.15E+00 1.4 0.00005313 -3799.9694875879 -1.62E-02
8 OT DIIS 0.15E+00 1.4 0.00002799 -3799.9746842470 -5.20E-03
9 OT DIIS 0.15E+00 1.4 0.00001452 -3799.9761601016 -1.48E-03
10 OT DIIS 0.15E+00 1.4 0.00000911 -3799.9764978139 -3.38E-04
11 OT DIIS 0.15E+00 1.4 0.00000487 -3799.9766555097 -1.58E-04
12 OT DIIS 0.15E+00 1.4 0.00000314 -3799.9766937479 -3.82E-05
13 OT DIIS 0.15E+00 1.4 0.00000181 -3799.9767113907 -1.76E-05
14 OT DIIS 0.15E+00 1.4 0.00000122 -3799.9767160416 -4.65E-06
15 OT DIIS 0.15E+00 1.4 0.00000088 -3799.9767180215 -1.98E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999488 0.0000000512
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000506
Total charge density g-space grids: 0.0000000506
Overlap energy of the core charge distribution: 0.00001541909986
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.17510931779043
Hartree energy: 4108.22576746453342
Exchange-correlation energy: -927.90352584092182
Total energy: -3799.97671802147624
outer SCF iter = 1 RMS gradient = 0.88E-06 energy = -3799.9767180215
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.976718021476245
MD| ***************************************************************************
MD| Step number 27132
MD| Time [fs] 13566.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.741340 22.757325
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997671802E+04 -0.380000018414E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00247634 -3794.3208194290 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00143338 -3797.5897963627 -3.27E+00
3 OT DIIS 0.15E+00 1.4 0.00056864 -3799.3800648854 -1.79E+00
4 OT DIIS 0.15E+00 1.4 0.00031854 -3799.7521161673 -3.72E-01
5 OT DIIS 0.15E+00 1.4 0.00018526 -3799.9059431611 -1.54E-01
6 OT DIIS 0.15E+00 1.4 0.00009651 -3799.9699817330 -6.40E-02
7 OT DIIS 0.15E+00 1.4 0.00005345 -3799.9865235340 -1.65E-02
8 OT DIIS 0.15E+00 1.4 0.00002805 -3799.9917775172 -5.25E-03
9 OT DIIS 0.15E+00 1.4 0.00001457 -3799.9932530319 -1.48E-03
10 OT DIIS 0.15E+00 1.4 0.00000911 -3799.9935955425 -3.43E-04
11 OT DIIS 0.15E+00 1.4 0.00000492 -3799.9937530324 -1.57E-04
12 OT DIIS 0.15E+00 1.4 0.00000332 -3799.9937907505 -3.77E-05
13 OT DIIS 0.15E+00 1.4 0.00000182 -3799.9938122440 -2.15E-05
14 OT DIIS 0.15E+00 1.4 0.00000126 -3799.9938173809 -5.14E-06
15 OT DIIS 0.15E+00 1.4 0.00000095 -3799.9938196447 -2.26E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000657 -0.0000000657
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000663
Total charge density g-space grids: -0.0000000663
Overlap energy of the core charge distribution: 0.00001298322241
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.95837756704577
Hartree energy: 4106.23718817460758
Exchange-correlation energy: -928.71531398757577
Total energy: -3799.99381964467875
outer SCF iter = 1 RMS gradient = 0.95E-06 energy = -3799.9938196447
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.993819644678752
MD| ***************************************************************************
MD| Step number 27140
MD| Time [fs] 13570.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.492220 22.757441
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999381964E+04 -0.380000018314E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00249224 -3794.2619520607 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00143891 -3797.5718289909 -3.31E+00
3 OT DIIS 0.15E+00 1.4 0.00056685 -3799.3679592725 -1.80E+00
4 OT DIIS 0.15E+00 1.4 0.00031843 -3799.7358675977 -3.68E-01
5 OT DIIS 0.15E+00 1.4 0.00018885 -3799.8861640187 -1.50E-01
6 OT DIIS 0.15E+00 1.4 0.00009889 -3799.9520160830 -6.59E-02
7 OT DIIS 0.15E+00 1.4 0.00005397 -3799.9694484187 -1.74E-02
8 OT DIIS 0.15E+00 1.4 0.00002812 -3799.9747871068 -5.34E-03
9 OT DIIS 0.15E+00 1.4 0.00001450 -3799.9762619199 -1.47E-03
10 OT DIIS 0.15E+00 1.4 0.00000921 -3799.9765916696 -3.30E-04
11 OT DIIS 0.15E+00 1.4 0.00000510 -3799.9767493500 -1.58E-04
12 OT DIIS 0.15E+00 1.4 0.00000281 -3799.9768001489 -5.08E-05
13 OT DIIS 0.15E+00 1.4 0.00000178 -3799.9768136994 -1.36E-05
14 OT DIIS 0.15E+00 1.4 0.00000126 -3799.9768183961 -4.70E-06
15 OT DIIS 0.15E+00 1.4 0.00000090 -3799.9768208873 -2.49E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000970 -0.0000000970
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000976
Total charge density g-space grids: -0.0000000976
Overlap energy of the core charge distribution: 0.00000919393782
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.69172202300570
Hartree energy: 4107.88864411723171
Exchange-correlation energy: -928.08311183947899
Total energy: -3799.97682088728106
outer SCF iter = 1 RMS gradient = 0.90E-06 energy = -3799.9768208873
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.976820887281065
MD| ***************************************************************************
MD| Step number 27148
MD| Time [fs] 13574.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.416196 22.757545
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997682089E+04 -0.380000017944E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00246831 -3794.3064053581 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00143729 -3797.5637076304 -3.26E+00
3 OT DIIS 0.15E+00 1.4 0.00056229 -3799.3752830344 -1.81E+00
4 OT DIIS 0.15E+00 1.4 0.00031705 -3799.7385328602 -3.63E-01
5 OT DIIS 0.15E+00 1.4 0.00018362 -3799.8919898262 -1.53E-01
6 OT DIIS 0.15E+00 1.4 0.00009568 -3799.9547475372 -6.28E-02
7 OT DIIS 0.15E+00 1.4 0.00005280 -3799.9709186791 -1.62E-02
8 OT DIIS 0.15E+00 1.4 0.00002801 -3799.9759702765 -5.05E-03
9 OT DIIS 0.15E+00 1.4 0.00001472 -3799.9774310566 -1.46E-03
10 OT DIIS 0.15E+00 1.4 0.00000912 -3799.9777854135 -3.54E-04
11 OT DIIS 0.15E+00 1.4 0.00000484 -3799.9779448078 -1.59E-04
12 OT DIIS 0.15E+00 1.4 0.00000318 -3799.9779815695 -3.68E-05
13 OT DIIS 0.15E+00 1.4 0.00000182 -3799.9779995507 -1.80E-05
14 OT DIIS 0.15E+00 1.4 0.00000119 -3799.9780045103 -4.96E-06
15 OT DIIS 0.15E+00 1.4 0.00000086 -3799.9780063495 -1.84E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000024 -0.0000000024
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000030
Total charge density g-space grids: -0.0000000030
Overlap energy of the core charge distribution: 0.00001603813733
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.04805012786619
Hartree energy: 4107.63324963863033
Exchange-correlation energy: -928.18523777211658
Total energy: -3799.97800634946134
outer SCF iter = 1 RMS gradient = 0.86E-06 energy = -3799.9780063495
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.978006349461339
MD| ***************************************************************************
MD| Step number 27156
MD| Time [fs] 13578.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.983474 22.757897
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997800635E+04 -0.380000017594E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00249284 -3794.2391693047 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00144392 -3797.5552733095 -3.32E+00
3 OT DIIS 0.15E+00 1.4 0.00056426 -3799.3708746157 -1.82E+00
4 OT DIIS 0.15E+00 1.4 0.00031776 -3799.7356564400 -3.65E-01
5 OT DIIS 0.15E+00 1.4 0.00018540 -3799.8882920209 -1.53E-01
6 OT DIIS 0.15E+00 1.4 0.00009693 -3799.9518625972 -6.36E-02
7 OT DIIS 0.15E+00 1.4 0.00005321 -3799.9684837229 -1.66E-02
8 OT DIIS 0.15E+00 1.4 0.00002784 -3799.9736231510 -5.14E-03
9 OT DIIS 0.15E+00 1.4 0.00001445 -3799.9750614147 -1.44E-03
10 OT DIIS 0.15E+00 1.4 0.00000916 -3799.9753894432 -3.28E-04
11 OT DIIS 0.15E+00 1.4 0.00000497 -3799.9755472973 -1.58E-04
12 OT DIIS 0.15E+00 1.4 0.00000290 -3799.9755926169 -4.53E-05
13 OT DIIS 0.15E+00 1.4 0.00000190 -3799.9756059996 -1.34E-05
14 OT DIIS 0.15E+00 1.4 0.00000127 -3799.9756116679 -5.67E-06
15 OT DIIS 0.15E+00 1.4 0.00000094 -3799.9756138849 -2.22E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998484 0.0000001516
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001510
Total charge density g-space grids: 0.0000001510
Overlap energy of the core charge distribution: 0.00001588808794
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.91355654824702
Hartree energy: 4106.27078477522991
Exchange-correlation energy: -928.68588671451187
Total energy: -3799.97561388492522
outer SCF iter = 1 RMS gradient = 0.94E-06 energy = -3799.9756138849
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.975613884925224
MD| ***************************************************************************
MD| Step number 27164
MD| Time [fs] 13582.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.296055 22.757982
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997561388E+04 -0.380000017206E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00251154 -3794.1263934872 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00145767 -3797.4940229558 -3.37E+00
3 OT DIIS 0.15E+00 1.4 0.00057586 -3799.3508828864 -1.86E+00
4 OT DIIS 0.15E+00 1.4 0.00032435 -3799.7333400760 -3.82E-01
5 OT DIIS 0.15E+00 1.4 0.00018983 -3799.8924389851 -1.59E-01
6 OT DIIS 0.15E+00 1.4 0.00009889 -3799.9596811562 -6.72E-02
7 OT DIIS 0.15E+00 1.4 0.00005455 -3799.9770323952 -1.74E-02
8 OT DIIS 0.15E+00 1.4 0.00002859 -3799.9824852922 -5.45E-03
9 OT DIIS 0.15E+00 1.4 0.00001473 -3799.9840125505 -1.53E-03
10 OT DIIS 0.15E+00 1.4 0.00000926 -3799.9843540328 -3.41E-04
11 OT DIIS 0.15E+00 1.4 0.00000495 -3799.9845149787 -1.61E-04
12 OT DIIS 0.15E+00 1.4 0.00000309 -3799.9845560838 -4.11E-05
13 OT DIIS 0.15E+00 1.4 0.00000187 -3799.9845721911 -1.61E-05
14 OT DIIS 0.15E+00 1.4 0.00000126 -3799.9845771276 -4.94E-06
15 OT DIIS 0.15E+00 1.4 0.00000091 -3799.9845792321 -2.10E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001489 -0.0000001489
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001496
Total charge density g-space grids: -0.0000001496
Overlap energy of the core charge distribution: 0.00001049804033
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.96490818508437
Hartree energy: 4107.65025403705840
Exchange-correlation energy: -928.12566757031539
Total energy: -3799.98457923211026
outer SCF iter = 1 RMS gradient = 0.91E-06 energy = -3799.9845792321
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.984579232110264
MD| ***************************************************************************
MD| Step number 27172
MD| Time [fs] 13586.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.861285 22.758156
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998457923E+04 -0.380000016960E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243527 -3794.4591574583 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141261 -3797.6238099361 -3.16E+00
3 OT DIIS 0.15E+00 1.4 0.00055982 -3799.3672125633 -1.74E+00
4 OT DIIS 0.15E+00 1.4 0.00031247 -3799.7295539281 -3.62E-01
5 OT DIIS 0.15E+00 1.4 0.00018179 -3799.8773046088 -1.48E-01
6 OT DIIS 0.15E+00 1.4 0.00009582 -3799.9384191892 -6.11E-02
7 OT DIIS 0.15E+00 1.4 0.00005292 -3799.9547493387 -1.63E-02
8 OT DIIS 0.15E+00 1.4 0.00002782 -3799.9598893178 -5.14E-03
9 OT DIIS 0.15E+00 1.4 0.00001447 -3799.9613447828 -1.46E-03
10 OT DIIS 0.15E+00 1.4 0.00000914 -3799.9616780315 -3.33E-04
11 OT DIIS 0.15E+00 1.4 0.00000488 -3799.9618374396 -1.59E-04
12 OT DIIS 0.15E+00 1.4 0.00000313 -3799.9618765353 -3.91E-05
13 OT DIIS 0.15E+00 1.4 0.00000187 -3799.9618934504 -1.69E-05
14 OT DIIS 0.15E+00 1.4 0.00000122 -3799.9618986689 -5.22E-06
15 OT DIIS 0.15E+00 1.4 0.00000090 -3799.9619005562 -1.89E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000759 -0.0000000759
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000765
Total charge density g-space grids: -0.0000000765
Overlap energy of the core charge distribution: 0.00001421175403
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.39995440930488
Hartree energy: 4106.65753683414459
Exchange-correlation energy: -928.54532162938267
Total energy: -3799.96190055615807
outer SCF iter = 1 RMS gradient = 0.90E-06 energy = -3799.9619005562
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.961900556158071
MD| ***************************************************************************
MD| Step number 27180
MD| Time [fs] 13590.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.441892 22.758264
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379996190056E+04 -0.380000016358E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00240130 -3794.6371292857 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138595 -3797.7087975915 -3.07E+00
3 OT DIIS 0.15E+00 1.4 0.00054576 -3799.3754936535 -1.67E+00
4 OT DIIS 0.15E+00 1.4 0.00030613 -3799.7166844910 -3.41E-01
5 OT DIIS 0.15E+00 1.4 0.00017872 -3799.8577584907 -1.41E-01
6 OT DIIS 0.15E+00 1.4 0.00009254 -3799.9171059686 -5.93E-02
7 OT DIIS 0.15E+00 1.4 0.00005096 -3799.9321830804 -1.51E-02
8 OT DIIS 0.15E+00 1.4 0.00002691 -3799.9368887254 -4.71E-03
9 OT DIIS 0.15E+00 1.4 0.00001390 -3799.9382380536 -1.35E-03
10 OT DIIS 0.15E+00 1.4 0.00000873 -3799.9385436906 -3.06E-04
11 OT DIIS 0.15E+00 1.4 0.00000469 -3799.9386861259 -1.42E-04
12 OT DIIS 0.15E+00 1.4 0.00000282 -3799.9387243264 -3.82E-05
13 OT DIIS 0.15E+00 1.4 0.00000175 -3799.9387372304 -1.29E-05
14 OT DIIS 0.15E+00 1.4 0.00000115 -3799.9387415710 -4.34E-06
15 OT DIIS 0.15E+00 1.4 0.00000081 -3799.9387433265 -1.76E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998576 0.0000001424
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001418
Total charge density g-space grids: 0.0000001418
Overlap energy of the core charge distribution: 0.00001362527785
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.77611040656848
Hartree energy: 4107.13444663972496
Exchange-correlation energy: -928.37522961611774
Total energy: -3799.93874332652422
outer SCF iter = 1 RMS gradient = 0.81E-06 energy = -3799.9387433265
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.938743326524218
MD| ***************************************************************************
MD| Step number 27188
MD| Time [fs] 13594.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.817786 22.758430
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379993874333E+04 -0.380000015392E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00249672 -3794.1813978161 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00144717 -3797.5075993802 -3.33E+00
3 OT DIIS 0.15E+00 1.4 0.00056924 -3799.3341524762 -1.83E+00
4 OT DIIS 0.15E+00 1.4 0.00032111 -3799.7060539815 -3.72E-01
5 OT DIIS 0.15E+00 1.4 0.00018731 -3799.8627619381 -1.57E-01
6 OT DIIS 0.15E+00 1.4 0.00009747 -3799.9283636549 -6.56E-02
7 OT DIIS 0.15E+00 1.4 0.00005368 -3799.9452216480 -1.69E-02
8 OT DIIS 0.15E+00 1.4 0.00002836 -3799.9504593421 -5.24E-03
9 OT DIIS 0.15E+00 1.4 0.00001478 -3799.9519591239 -1.50E-03
10 OT DIIS 0.15E+00 1.4 0.00000928 -3799.9523093468 -3.50E-04
11 OT DIIS 0.15E+00 1.4 0.00000494 -3799.9524735139 -1.64E-04
12 OT DIIS 0.15E+00 1.4 0.00000315 -3799.9525135380 -4.00E-05
13 OT DIIS 0.15E+00 1.4 0.00000187 -3799.9525305838 -1.70E-05
14 OT DIIS 0.15E+00 1.4 0.00000122 -3799.9525356256 -5.04E-06
15 OT DIIS 0.15E+00 1.4 0.00000088 -3799.9525375238 -1.90E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999170 0.0000000830
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000824
Total charge density g-space grids: 0.0000000824
Overlap energy of the core charge distribution: 0.00001464889219
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.31121730313862
Hartree energy: 4107.45964234881285
Exchange-correlation energy: -928.24932744264765
Total energy: -3799.95253752378176
outer SCF iter = 1 RMS gradient = 0.88E-06 energy = -3799.9525375238
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.952537523781757
MD| ***************************************************************************
MD| Step number 27196
MD| Time [fs] 13598.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.541327 22.758553
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379995253752E+04 -0.380000014645E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00258037 -3793.8296321463 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00149392 -3797.3816695488 -3.55E+00
3 OT DIIS 0.15E+00 1.4 0.00058551 -3799.3240880721 -1.94E+00
4 OT DIIS 0.15E+00 1.4 0.00033015 -3799.7158919038 -3.92E-01
5 OT DIIS 0.15E+00 1.4 0.00019586 -3799.8781351817 -1.62E-01
6 OT DIIS 0.15E+00 1.4 0.00010262 -3799.9495515544 -7.14E-02
7 OT DIIS 0.15E+00 1.4 0.00005632 -3799.9684362961 -1.89E-02
8 OT DIIS 0.15E+00 1.4 0.00002940 -3799.9742849132 -5.85E-03
9 OT DIIS 0.15E+00 1.4 0.00001521 -3799.9758993397 -1.61E-03
10 OT DIIS 0.15E+00 1.4 0.00000957 -3799.9762650261 -3.66E-04
11 OT DIIS 0.15E+00 1.4 0.00000514 -3799.9764366474 -1.72E-04
12 OT DIIS 0.15E+00 1.4 0.00000307 -3799.9764827181 -4.61E-05
13 OT DIIS 0.15E+00 1.4 0.00000187 -3799.9764982609 -1.55E-05
14 OT DIIS 0.15E+00 1.4 0.00000124 -3799.9765032005 -4.94E-06
15 OT DIIS 0.15E+00 1.4 0.00000090 -3799.9765051764 -1.98E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000300 -0.0000000300
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000306
Total charge density g-space grids: -0.0000000306
Overlap energy of the core charge distribution: 0.00001129209993
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.15293419838417
Hartree energy: 4106.82516022549771
Exchange-correlation energy: -928.48052651036437
Total energy: -3799.97650517635975
outer SCF iter = 1 RMS gradient = 0.90E-06 energy = -3799.9765051764
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.976505176359751
MD| ***************************************************************************
MD| Step number 27204
MD| Time [fs] 13602.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.511143 22.758985
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997650518E+04 -0.380000014274E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00250733 -3794.1673056331 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00145600 -3797.5247735465 -3.36E+00
3 OT DIIS 0.15E+00 1.4 0.00057477 -3799.3774963053 -1.85E+00
4 OT DIIS 0.15E+00 1.4 0.00032323 -3799.7584796602 -3.81E-01
5 OT DIIS 0.15E+00 1.4 0.00019051 -3799.9150818262 -1.57E-01
6 OT DIIS 0.15E+00 1.4 0.00009973 -3799.9824997604 -6.74E-02
7 OT DIIS 0.15E+00 1.4 0.00005473 -3800.0002372321 -1.77E-02
8 OT DIIS 0.15E+00 1.4 0.00002880 -3800.0057174881 -5.48E-03
9 OT DIIS 0.15E+00 1.4 0.00001512 -3800.0072645075 -1.55E-03
10 OT DIIS 0.15E+00 1.4 0.00000954 -3800.0076313084 -3.67E-04
11 OT DIIS 0.15E+00 1.4 0.00000526 -3800.0078035391 -1.72E-04
12 OT DIIS 0.15E+00 1.4 0.00000313 -3800.0078545245 -5.10E-05
13 OT DIIS 0.15E+00 1.4 0.00000206 -3800.0078706154 -1.61E-05
14 OT DIIS 0.15E+00 1.4 0.00000139 -3800.0078772990 -6.68E-06
15 OT DIIS 0.15E+00 1.4 0.00000103 -3800.0078800748 -2.78E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000000317 -0.0000000317
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000323
Total charge density g-space grids: -0.0000000323
Overlap energy of the core charge distribution: 0.00000927692756
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.32491629145352
Hartree energy: 4107.36821552326728
Exchange-correlation energy: -928.22693678451765
Total energy: -3800.00788007484698
outer SCF iter = 1 RMS gradient = 0.10E-05 energy = -3800.0078800748
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.1 0.00000070 -3800.0078820674 -1.99E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000000317 -0.0000000317
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000323
Total charge density g-space grids: -0.0000000323
Overlap energy of the core charge distribution: 0.00000927692756
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.32530520939054
Hartree energy: 4107.36791561763857
Exchange-correlation energy: -928.22702778939890
Total energy: -3800.00788206742027
outer SCF iter = 2 RMS gradient = 0.70E-06 energy = -3800.0078820674
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.007882067420269
MD| ***************************************************************************
MD| Step number 27212
MD| Time [fs] 13606.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 38.247727 22.761411
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000788207E+04 -0.380000014395E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00239862 -3794.6676347342 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138975 -3797.7374148615 -3.07E+00
3 OT DIIS 0.15E+00 1.4 0.00054632 -3799.4216434250 -1.68E+00
4 OT DIIS 0.15E+00 1.4 0.00030672 -3799.7655146399 -3.44E-01
5 OT DIIS 0.15E+00 1.4 0.00017764 -3799.9088676734 -1.43E-01
6 OT DIIS 0.15E+00 1.4 0.00009381 -3799.9671067597 -5.82E-02
7 OT DIIS 0.15E+00 1.4 0.00005192 -3799.9827182570 -1.56E-02
8 OT DIIS 0.15E+00 1.4 0.00002726 -3799.9876626101 -4.94E-03
9 OT DIIS 0.15E+00 1.4 0.00001424 -3799.9890530606 -1.39E-03
10 OT DIIS 0.15E+00 1.4 0.00000897 -3799.9893770692 -3.24E-04
11 OT DIIS 0.15E+00 1.4 0.00000489 -3799.9895295408 -1.52E-04
12 OT DIIS 0.15E+00 1.4 0.00000298 -3799.9895717814 -4.22E-05
13 OT DIIS 0.15E+00 1.4 0.00000195 -3799.9895862256 -1.44E-05
14 OT DIIS 0.15E+00 1.4 0.00000130 -3799.9895921696 -5.94E-06
15 OT DIIS 0.15E+00 1.4 0.00000097 -3799.9895944826 -2.31E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999999 0.0000000001
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000005
Total charge density g-space grids: -0.0000000005
Overlap energy of the core charge distribution: 0.00001650708180
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.62354268266154
Hartree energy: 4107.18346793918499
Exchange-correlation energy: -928.32253722958808
Total energy: -3799.98959448263849
outer SCF iter = 1 RMS gradient = 0.97E-06 energy = -3799.9895944826
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.989594482638495
MD| ***************************************************************************
MD| Step number 27220
MD| Time [fs] 13610.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.537165 22.761532
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998959448E+04 -0.380000014230E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00240987 -3794.6028610420 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139733 -3797.7020952159 -3.10E+00
3 OT DIIS 0.15E+00 1.4 0.00054953 -3799.4060534965 -1.70E+00
4 OT DIIS 0.15E+00 1.4 0.00031039 -3799.7526004826 -3.47E-01
5 OT DIIS 0.15E+00 1.4 0.00018074 -3799.8992139931 -1.47E-01
6 OT DIIS 0.15E+00 1.4 0.00009350 -3799.9605022204 -6.13E-02
7 OT DIIS 0.15E+00 1.4 0.00005152 -3799.9760018034 -1.55E-02
8 OT DIIS 0.15E+00 1.4 0.00002730 -3799.9808427550 -4.84E-03
9 OT DIIS 0.15E+00 1.4 0.00001429 -3799.9822398300 -1.40E-03
10 OT DIIS 0.15E+00 1.4 0.00000903 -3799.9825688525 -3.29E-04
11 OT DIIS 0.15E+00 1.4 0.00000491 -3799.9827255000 -1.57E-04
12 OT DIIS 0.15E+00 1.4 0.00000325 -3799.9827650825 -3.96E-05
13 OT DIIS 0.15E+00 1.4 0.00000198 -3799.9827846619 -1.96E-05
14 OT DIIS 0.15E+00 1.4 0.00000141 -3799.9827906556 -5.99E-06
15 OT DIIS 0.15E+00 1.4 0.00000106 -3799.9827937314 -3.08E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000000917 -0.0000000917
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000924
Total charge density g-space grids: -0.0000000924
Overlap energy of the core charge distribution: 0.00001324879483
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.17229081274309
Hartree energy: 4106.81396383102037
Exchange-correlation energy: -928.49497724194021
Total energy: -3799.98279373136029
outer SCF iter = 1 RMS gradient = 0.11E-05 energy = -3799.9827937314
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.1 0.00000076 -3799.9827959682 -2.24E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000000917 -0.0000000917
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000923
Total charge density g-space grids: -0.0000000923
Overlap energy of the core charge distribution: 0.00001324879483
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.17248737848877
Hartree energy: 4106.81378721037981
Exchange-correlation energy: -928.49499942387524
Total energy: -3799.98279596818975
outer SCF iter = 2 RMS gradient = 0.76E-06 energy = -3799.9827959682
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.982795968189748
MD| ***************************************************************************
MD| Step number 27228
MD| Time [fs] 13614.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.609719 22.761977
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998279597E+04 -0.380000013959E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00245215 -3794.3952179548 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142292 -3797.6062723380 -3.21E+00
3 OT DIIS 0.15E+00 1.4 0.00055801 -3799.3738772051 -1.77E+00
4 OT DIIS 0.15E+00 1.4 0.00031576 -3799.7318688209 -3.58E-01
5 OT DIIS 0.15E+00 1.4 0.00018477 -3799.8834238463 -1.52E-01
6 OT DIIS 0.15E+00 1.4 0.00009596 -3799.9473417241 -6.39E-02
7 OT DIIS 0.15E+00 1.4 0.00005278 -3799.9636315283 -1.63E-02
8 OT DIIS 0.15E+00 1.4 0.00002786 -3799.9686895091 -5.06E-03
9 OT DIIS 0.15E+00 1.4 0.00001449 -3799.9701379969 -1.45E-03
10 OT DIIS 0.15E+00 1.4 0.00000918 -3799.9704704207 -3.32E-04
11 OT DIIS 0.15E+00 1.4 0.00000499 -3799.9706290440 -1.59E-04
12 OT DIIS 0.15E+00 1.4 0.00000278 -3799.9706759686 -4.69E-05
13 OT DIIS 0.15E+00 1.4 0.00000177 -3799.9706882602 -1.23E-05
14 OT DIIS 0.15E+00 1.4 0.00000119 -3799.9706927401 -4.48E-06
15 OT DIIS 0.15E+00 1.4 0.00000084 -3799.9706946944 -1.95E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000002241 -0.0000002241
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000002247
Total charge density g-space grids: -0.0000002247
Overlap energy of the core charge distribution: 0.00001059521970
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.43235448590713
Hartree energy: 4107.35457587173551
Exchange-correlation energy: -928.28355126528436
Total energy: -3799.97069469439975
outer SCF iter = 1 RMS gradient = 0.84E-06 energy = -3799.9706946944
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.970694694399754
MD| ***************************************************************************
MD| Step number 27236
MD| Time [fs] 13618.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.964709 22.762164
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997069469E+04 -0.380000013500E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00248684 -3794.2289763377 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00144281 -3797.5309158771 -3.30E+00
3 OT DIIS 0.15E+00 1.4 0.00056556 -3799.3489194001 -1.82E+00
4 OT DIIS 0.15E+00 1.4 0.00031857 -3799.7168689672 -3.68E-01
5 OT DIIS 0.15E+00 1.4 0.00018662 -3799.8704733932 -1.54E-01
6 OT DIIS 0.15E+00 1.4 0.00009727 -3799.9356782844 -6.52E-02
7 OT DIIS 0.15E+00 1.4 0.00005337 -3799.9525652092 -1.69E-02
8 OT DIIS 0.15E+00 1.4 0.00002814 -3799.9577816884 -5.22E-03
9 OT DIIS 0.15E+00 1.4 0.00001476 -3799.9592632628 -1.48E-03
10 OT DIIS 0.15E+00 1.4 0.00000934 -3799.9596118430 -3.49E-04
11 OT DIIS 0.15E+00 1.4 0.00000504 -3799.9597789124 -1.67E-04
12 OT DIIS 0.15E+00 1.4 0.00000316 -3799.9598225681 -4.37E-05
13 OT DIIS 0.15E+00 1.4 0.00000195 -3799.9598396478 -1.71E-05
14 OT DIIS 0.15E+00 1.4 0.00000134 -3799.9598451702 -5.52E-06
15 OT DIIS 0.15E+00 1.4 0.00000098 -3799.9598476926 -2.52E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000138 -0.0000000138
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000144
Total charge density g-space grids: -0.0000000144
Overlap energy of the core charge distribution: 0.00001495432685
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.57488819724495
Hartree energy: 4107.25583049265151
Exchange-correlation energy: -928.31649695480110
Total energy: -3799.95984769255620
outer SCF iter = 1 RMS gradient = 0.98E-06 energy = -3799.9598476926
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.959847692556195
MD| ***************************************************************************
MD| Step number 27244
MD| Time [fs] 13622.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.492811 22.762278
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379995984769E+04 -0.380000012872E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00250883 -3794.1428958922 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00145741 -3797.5039509265 -3.36E+00
3 OT DIIS 0.15E+00 1.4 0.00057587 -3799.3621047720 -1.86E+00
4 OT DIIS 0.15E+00 1.4 0.00032354 -3799.7443554472 -3.82E-01
5 OT DIIS 0.15E+00 1.4 0.00018808 -3799.9032630713 -1.59E-01
6 OT DIIS 0.15E+00 1.4 0.00009730 -3799.9692698991 -6.60E-02
7 OT DIIS 0.15E+00 1.4 0.00005342 -3799.9860313367 -1.68E-02
8 OT DIIS 0.15E+00 1.4 0.00002817 -3799.9912119897 -5.18E-03
9 OT DIIS 0.15E+00 1.4 0.00001479 -3799.9926854769 -1.47E-03
10 OT DIIS 0.15E+00 1.4 0.00000916 -3799.9930408453 -3.55E-04
11 OT DIIS 0.15E+00 1.4 0.00000487 -3799.9932003564 -1.60E-04
12 OT DIIS 0.15E+00 1.4 0.00000320 -3799.9932376902 -3.73E-05
13 OT DIIS 0.15E+00 1.4 0.00000178 -3799.9932562505 -1.86E-05
14 OT DIIS 0.15E+00 1.4 0.00000118 -3799.9932607768 -4.53E-06
15 OT DIIS 0.15E+00 1.4 0.00000085 -3799.9932625791 -1.80E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999532 0.0000000468
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000461
Total charge density g-space grids: 0.0000000461
Overlap energy of the core charge distribution: 0.00001845992747
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.28853125962269
Hartree energy: 4105.95960704447862
Exchange-correlation energy: -928.76733496118618
Total energy: -3799.99326257913617
outer SCF iter = 1 RMS gradient = 0.85E-06 energy = -3799.9932625791
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.993262579136172
MD| ***************************************************************************
MD| Step number 27252
MD| Time [fs] 13626.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.364089 22.762372
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999326258E+04 -0.380000012765E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00252026 -3794.1231505621 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00146332 -3797.5156965605 -3.39E+00
3 OT DIIS 0.15E+00 1.4 0.00057546 -3799.3861739780 -1.87E+00
4 OT DIIS 0.15E+00 1.4 0.00032162 -3799.7680097634 -3.82E-01
5 OT DIIS 0.15E+00 1.4 0.00018855 -3799.9232362399 -1.55E-01
6 OT DIIS 0.15E+00 1.4 0.00009970 -3799.9885396604 -6.53E-02
7 OT DIIS 0.15E+00 1.4 0.00005513 -3800.0061883614 -1.76E-02
8 OT DIIS 0.15E+00 1.4 0.00002907 -3800.0117571033 -5.57E-03
9 OT DIIS 0.15E+00 1.4 0.00001518 -3800.0133369244 -1.58E-03
10 OT DIIS 0.15E+00 1.4 0.00000951 -3800.0137058537 -3.69E-04
11 OT DIIS 0.15E+00 1.4 0.00000523 -3800.0138742128 -1.68E-04
12 OT DIIS 0.15E+00 1.4 0.00000278 -3800.0139274002 -5.32E-05
13 OT DIIS 0.15E+00 1.4 0.00000182 -3800.0139394928 -1.21E-05
14 OT DIIS 0.15E+00 1.4 0.00000120 -3800.0139443859 -4.89E-06
15 OT DIIS 0.15E+00 1.4 0.00000085 -3800.0139463955 -2.01E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999540 0.0000000460
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000453
Total charge density g-space grids: 0.0000000453
Overlap energy of the core charge distribution: 0.00001372077657
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.52955277848514
Hartree energy: 4107.93982365122883
Exchange-correlation energy: -928.00925216400367
Total energy: -3800.01394639549017
outer SCF iter = 1 RMS gradient = 0.85E-06 energy = -3800.0139463955
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.013946395490166
MD| ***************************************************************************
MD| Step number 27260
MD| Time [fs] 13630.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.500014 22.762487
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001394640E+04 -0.380000012980E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00246738 -3794.3678731045 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00143377 -3797.6182050131 -3.25E+00
3 OT DIIS 0.15E+00 1.4 0.00056824 -3799.4178484630 -1.80E+00
4 OT DIIS 0.15E+00 1.4 0.00032052 -3799.7892520145 -3.71E-01
5 OT DIIS 0.15E+00 1.4 0.00018632 -3799.9454830663 -1.56E-01
6 OT DIIS 0.15E+00 1.4 0.00009663 -3800.0105240866 -6.50E-02
7 OT DIIS 0.15E+00 1.4 0.00005311 -3800.0271681820 -1.66E-02
8 OT DIIS 0.15E+00 1.4 0.00002788 -3800.0323379614 -5.17E-03
9 OT DIIS 0.15E+00 1.4 0.00001465 -3800.0337859150 -1.45E-03
10 OT DIIS 0.15E+00 1.4 0.00000869 -3800.0341557127 -3.70E-04
11 OT DIIS 0.15E+00 1.4 0.00000488 -3800.0342927898 -1.37E-04
12 OT DIIS 0.15E+00 1.4 0.00000315 -3800.0343321194 -3.93E-05
13 OT DIIS 0.15E+00 1.4 0.00000165 -3800.0343518388 -1.97E-05
14 OT DIIS 0.15E+00 1.4 0.00000112 -3800.0343560776 -4.24E-06
15 OT DIIS 0.15E+00 1.4 0.00000081 -3800.0343579740 -1.90E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000544 -0.0000000544
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000550
Total charge density g-space grids: -0.0000000550
Overlap energy of the core charge distribution: 0.00001089016680
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.53497575921119
Hartree energy: 4106.50285072052066
Exchange-correlation energy: -928.59811096191436
Total energy: -3800.03435797399288
outer SCF iter = 1 RMS gradient = 0.81E-06 energy = -3800.0343579740
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.034357973992883
MD| ***************************************************************************
MD| Step number 27268
MD| Time [fs] 13634.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.657102 22.762626
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003435797E+04 -0.380000013511E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00240107 -3794.7012032233 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138746 -3797.7744903275 -3.07E+00
3 OT DIIS 0.15E+00 1.4 0.00054746 -3799.4460361581 -1.67E+00
4 OT DIIS 0.15E+00 1.4 0.00030718 -3799.7904051698 -3.44E-01
5 OT DIIS 0.15E+00 1.4 0.00018071 -3799.9316339597 -1.41E-01
6 OT DIIS 0.15E+00 1.4 0.00009461 -3799.9918242592 -6.02E-02
7 OT DIIS 0.15E+00 2.7 0.00005220 -3800.0076002693 -1.58E-02
8 OT DIIS 0.15E+00 1.4 0.00002760 -3800.0125457511 -4.95E-03
9 OT DIIS 0.15E+00 1.4 0.00001430 -3800.0139657473 -1.42E-03
10 OT DIIS 0.15E+00 1.4 0.00000891 -3800.0142926792 -3.27E-04
11 OT DIIS 0.15E+00 1.4 0.00000493 -3800.0144380593 -1.45E-04
12 OT DIIS 0.15E+00 1.4 0.00000250 -3800.0144862570 -4.82E-05
13 OT DIIS 0.15E+00 1.4 0.00000151 -3800.0144968876 -1.06E-05
14 OT DIIS 0.15E+00 1.4 0.00000104 -3800.0145000392 -3.15E-06
15 OT DIIS 0.15E+00 1.4 0.00000069 -3800.0145016442 -1.61E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000740 -0.0000000740
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000747
Total charge density g-space grids: -0.0000000747
Overlap energy of the core charge distribution: 0.00001099072678
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.57830864467905
Hartree energy: 4107.20253082348881
Exchange-correlation energy: -928.32126772116283
Total energy: -3800.01450164424614
outer SCF iter = 1 RMS gradient = 0.69E-06 energy = -3800.0145016442
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.014501644246138
MD| ***************************************************************************
MD| Step number 27276
MD| Time [fs] 13638.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.552036 22.762903
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001450164E+04 -0.380000013734E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243298 -3794.4819287406 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141436 -3797.6442304421 -3.16E+00
3 OT DIIS 0.15E+00 1.4 0.00055816 -3799.3961643441 -1.75E+00
4 OT DIIS 0.15E+00 1.4 0.00031454 -3799.7560548425 -3.60E-01
5 OT DIIS 0.15E+00 1.4 0.00018422 -3799.9062929927 -1.50E-01
6 OT DIIS 0.15E+00 1.4 0.00009636 -3799.9699049247 -6.36E-02
7 OT DIIS 0.15E+00 1.4 0.00005299 -3799.9865376610 -1.66E-02
8 OT DIIS 0.15E+00 1.4 0.00002793 -3799.9916966307 -5.16E-03
9 OT DIIS 0.15E+00 1.4 0.00001462 -3799.9931574872 -1.46E-03
10 OT DIIS 0.15E+00 1.4 0.00000923 -3799.9934996990 -3.42E-04
11 OT DIIS 0.15E+00 1.4 0.00000494 -3799.9936626498 -1.63E-04
12 OT DIIS 0.15E+00 1.4 0.00000316 -3799.9937028809 -4.02E-05
13 OT DIIS 0.15E+00 1.4 0.00000185 -3799.9937204002 -1.75E-05
14 OT DIIS 0.15E+00 1.4 0.00000125 -3799.9937252561 -4.86E-06
15 OT DIIS 0.15E+00 1.4 0.00000091 -3799.9937272979 -2.04E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001196 -0.0000001196
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001202
Total charge density g-space grids: -0.0000001202
Overlap energy of the core charge distribution: 0.00001747851872
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.71862566612890
Hartree energy: 4107.83452607599520
Exchange-correlation energy: -928.07281213659280
Total energy: -3799.99372729792867
outer SCF iter = 1 RMS gradient = 0.91E-06 energy = -3799.9937272979
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.993727297928672
MD| ***************************************************************************
MD| Step number 27284
MD| Time [fs] 13642.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.232494 22.762976
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999372730E+04 -0.380000013635E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00247868 -3794.2745934504 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00144141 -3797.5567275386 -3.28E+00
3 OT DIIS 0.15E+00 1.4 0.00057142 -3799.3768942756 -1.82E+00
4 OT DIIS 0.15E+00 1.4 0.00032199 -3799.7545916204 -3.78E-01
5 OT DIIS 0.15E+00 1.4 0.00018828 -3799.9123466014 -1.58E-01
6 OT DIIS 0.15E+00 1.4 0.00009903 -3799.9784596324 -6.61E-02
7 OT DIIS 0.15E+00 1.4 0.00005471 -3799.9960323430 -1.76E-02
8 OT DIIS 0.15E+00 1.4 0.00002849 -3800.0015683663 -5.54E-03
9 OT DIIS 0.15E+00 1.4 0.00001487 -3800.0030830479 -1.51E-03
10 OT DIIS 0.15E+00 1.4 0.00000938 -3800.0034353670 -3.52E-04
11 OT DIIS 0.15E+00 1.4 0.00000500 -3800.0036035828 -1.68E-04
12 OT DIIS 0.15E+00 1.4 0.00000324 -3800.0036440065 -4.04E-05
13 OT DIIS 0.15E+00 1.4 0.00000187 -3800.0036628967 -1.89E-05
14 OT DIIS 0.15E+00 1.4 0.00000125 -3800.0036680380 -5.14E-06
15 OT DIIS 0.15E+00 1.4 0.00000093 -3800.0036701024 -2.06E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000825 -0.0000000825
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000831
Total charge density g-space grids: -0.0000000831
Overlap energy of the core charge distribution: 0.00001151677106
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.35897184654050
Hartree energy: 4105.91028785079379
Exchange-correlation energy: -928.79885693455526
Total energy: -3800.00367010242735
outer SCF iter = 1 RMS gradient = 0.93E-06 energy = -3800.0036701024
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.003670102427350
MD| ***************************************************************************
MD| Step number 27292
MD| Time [fs] 13646.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.492987 22.763089
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000367010E+04 -0.380000013689E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00247768 -3794.3165955975 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00143171 -3797.5887851584 -3.27E+00
3 OT DIIS 0.15E+00 1.4 0.00056578 -3799.3699340307 -1.78E+00
4 OT DIIS 0.15E+00 1.4 0.00031596 -3799.7391851180 -3.69E-01
5 OT DIIS 0.15E+00 1.4 0.00018619 -3799.8886819057 -1.49E-01
6 OT DIIS 0.15E+00 1.4 0.00009833 -3799.9527162610 -6.40E-02
7 OT DIIS 0.15E+00 1.4 0.00005435 -3799.9699592554 -1.72E-02
8 OT DIIS 0.15E+00 1.4 0.00002856 -3799.9754154901 -5.46E-03
9 OT DIIS 0.15E+00 1.4 0.00001484 -3799.9769471029 -1.53E-03
10 OT DIIS 0.15E+00 1.4 0.00000939 -3799.9772973830 -3.50E-04
11 OT DIIS 0.15E+00 1.4 0.00000525 -3799.9774614709 -1.64E-04
12 OT DIIS 0.15E+00 1.4 0.00000288 -3799.9775160034 -5.45E-05
13 OT DIIS 0.15E+00 1.4 0.00000191 -3799.9775298558 -1.39E-05
14 OT DIIS 0.15E+00 1.4 0.00000137 -3799.9775354707 -5.61E-06
15 OT DIIS 0.15E+00 1.4 0.00000099 -3799.9775385293 -3.06E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999565 0.0000000435
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000429
Total charge density g-space grids: 0.0000000429
Overlap energy of the core charge distribution: 0.00000932337155
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.38219423889768
Hartree energy: 4108.08281420777985
Exchange-correlation energy: -927.96847191741858
Total energy: -3799.97753852934693
outer SCF iter = 1 RMS gradient = 0.99E-06 energy = -3799.9775385293
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.977538529346930
MD| ***************************************************************************
MD| Step number 27300
MD| Time [fs] 13650.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.005466 22.763281
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997753853E+04 -0.380000013340E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00246385 -3794.3908973823 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142374 -3797.6234193774 -3.23E+00
3 OT DIIS 0.15E+00 1.4 0.00056723 -3799.3870844777 -1.76E+00
4 OT DIIS 0.15E+00 1.4 0.00031709 -3799.7563216586 -3.69E-01
5 OT DIIS 0.15E+00 1.4 0.00018391 -3799.9083130015 -1.52E-01
6 OT DIIS 0.15E+00 1.4 0.00009467 -3799.9716430615 -6.33E-02
7 OT DIIS 0.15E+00 1.4 0.00005209 -3799.9875746204 -1.59E-02
8 OT DIIS 0.15E+00 1.4 0.00002725 -3799.9925606144 -4.99E-03
9 OT DIIS 0.15E+00 1.4 0.00001419 -3799.9939437136 -1.38E-03
10 OT DIIS 0.15E+00 1.4 0.00000758 -3799.9943201985 -3.76E-04
11 OT DIIS 0.15E+00 1.4 0.00000486 -3799.9944111263 -9.09E-05
12 OT DIIS 0.15E+00 1.4 0.00000265 -3799.9944566851 -4.56E-05
13 OT DIIS 0.15E+00 1.4 0.00000147 -3799.9944698953 -1.32E-05
14 OT DIIS 0.15E+00 1.4 0.00000091 -3799.9944736422 -3.75E-06
*** SCF run converged in 14 steps ***
Electronic density on regular grids: -1780.0000000242 -0.0000000242
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000248
Total charge density g-space grids: -0.0000000248
Overlap energy of the core charge distribution: 0.00001457479032
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.03287106311154
Hartree energy: 4106.90265835138598
Exchange-correlation energy: -928.45593324954189
Total energy: -3799.99447364223215
outer SCF iter = 1 RMS gradient = 0.91E-06 energy = -3799.9944736422
outer SCF loop converged in 1 iterations or 14 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.994473642232151
MD| ***************************************************************************
MD| Step number 27308
MD| Time [fs] 13654.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 22.766941 22.763281
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999447364E+04 -0.380000013253E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00248565 -3794.3034815261 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00143772 -3797.5977924969 -3.29E+00
3 OT DIIS 0.15E+00 1.4 0.00057067 -3799.3947318899 -1.80E+00
4 OT DIIS 0.15E+00 1.4 0.00031827 -3799.7699254323 -3.75E-01
5 OT DIIS 0.15E+00 1.4 0.00018793 -3799.9203714288 -1.50E-01
6 OT DIIS 0.15E+00 1.4 0.00009954 -3799.9848840191 -6.45E-02
7 OT DIIS 0.15E+00 1.4 0.00005499 -3800.0024663366 -1.76E-02
8 OT DIIS 0.15E+00 1.4 0.00002894 -3800.0080056429 -5.54E-03
9 OT DIIS 0.15E+00 1.4 0.00001509 -3800.0095697262 -1.56E-03
10 OT DIIS 0.15E+00 1.4 0.00000958 -3800.0099313625 -3.62E-04
11 OT DIIS 0.15E+00 1.4 0.00000550 -3800.0101019643 -1.71E-04
12 OT DIIS 0.15E+00 1.4 0.00000304 -3800.0101645219 -6.26E-05
13 OT DIIS 0.15E+00 1.4 0.00000203 -3800.0101812496 -1.67E-05
14 OT DIIS 0.15E+00 1.4 0.00000151 -3800.0101879232 -6.67E-06
15 OT DIIS 0.15E+00 1.4 0.00000112 -3800.0101920618 -4.14E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000002047 -0.0000002047
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000002053
Total charge density g-space grids: -0.0000002053
Overlap energy of the core charge distribution: 0.00001462929090
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.51994796792496
Hartree energy: 4107.25440707202870
Exchange-correlation energy: -928.31047734905542
Total energy: -3800.01019206178853
outer SCF iter = 1 RMS gradient = 0.11E-05 energy = -3800.0101920618
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000079 -3800.0101948108 -2.75E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000002047 -0.0000002047
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000002053
Total charge density g-space grids: -0.0000002053
Overlap energy of the core charge distribution: 0.00001462929090
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.51953173519723
Hartree energy: 4107.25477678293828
Exchange-correlation energy: -928.31043357623184
Total energy: -3800.01019481078310
outer SCF iter = 2 RMS gradient = 0.79E-06 energy = -3800.0101948108
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.010194810783105
MD| ***************************************************************************
MD| Step number 27316
MD| Time [fs] 13658.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.865449 22.763759
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001019481E+04 -0.380000013408E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00247013 -3794.3485884649 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00143360 -3797.6058293268 -3.26E+00
3 OT DIIS 0.15E+00 1.4 0.00056672 -3799.4009853337 -1.80E+00
4 OT DIIS 0.15E+00 1.4 0.00032019 -3799.7699462638 -3.69E-01
5 OT DIIS 0.15E+00 1.4 0.00018885 -3799.9238058389 -1.54E-01
6 OT DIIS 0.15E+00 1.4 0.00009858 -3799.9904114350 -6.66E-02
7 OT DIIS 0.15E+00 1.4 0.00005404 -3800.0078087142 -1.74E-02
8 OT DIIS 0.15E+00 1.4 0.00002831 -3800.0131788769 -5.37E-03
9 OT DIIS 0.15E+00 1.4 0.00001473 -3800.0146792224 -1.50E-03
10 OT DIIS 0.15E+00 1.4 0.00000930 -3800.0150240469 -3.45E-04
11 OT DIIS 0.15E+00 1.4 0.00000500 -3800.0151879705 -1.64E-04
12 OT DIIS 0.15E+00 1.4 0.00000309 -3800.0152307103 -4.27E-05
13 OT DIIS 0.15E+00 1.4 0.00000183 -3800.0152470234 -1.63E-05
14 OT DIIS 0.15E+00 1.4 0.00000122 -3800.0152516756 -4.65E-06
15 OT DIIS 0.15E+00 1.4 0.00000088 -3800.0152535453 -1.87E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000387 -0.0000000387
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000393
Total charge density g-space grids: -0.0000000393
Overlap energy of the core charge distribution: 0.00001245208834
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.21447743335875
Hartree energy: 4107.46570954952949
Exchange-correlation energy: -928.22136859829129
Total energy: -3800.01525354529258
outer SCF iter = 1 RMS gradient = 0.88E-06 energy = -3800.0152535453
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.015253545292580
MD| ***************************************************************************
MD| Step number 27324
MD| Time [fs] 13662.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.368715 22.763852
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001525355E+04 -0.380000013641E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243190 -3794.5729734702 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140582 -3797.7247768153 -3.15E+00
3 OT DIIS 0.15E+00 1.4 0.00055387 -3799.4429918063 -1.72E+00
4 OT DIIS 0.15E+00 1.4 0.00031201 -3799.7938835714 -3.51E-01
5 OT DIIS 0.15E+00 1.4 0.00018083 -3799.9417232322 -1.48E-01
6 OT DIIS 0.15E+00 1.4 0.00009413 -3800.0024315811 -6.07E-02
7 OT DIIS 0.15E+00 1.4 0.00005216 -3800.0180694134 -1.56E-02
8 OT DIIS 0.15E+00 1.4 0.00002738 -3800.0230413364 -4.97E-03
9 OT DIIS 0.15E+00 1.4 0.00001427 -3800.0244406456 -1.40E-03
10 OT DIIS 0.15E+00 1.4 0.00000893 -3800.0247682908 -3.28E-04
11 OT DIIS 0.15E+00 1.4 0.00000479 -3800.0249201322 -1.52E-04
12 OT DIIS 0.15E+00 1.4 0.00000317 -3800.0249565304 -3.64E-05
13 OT DIIS 0.15E+00 1.4 0.00000181 -3800.0249751312 -1.86E-05
14 OT DIIS 0.15E+00 1.4 0.00000122 -3800.0249800307 -4.90E-06
15 OT DIIS 0.15E+00 1.4 0.00000090 -3800.0249820746 -2.04E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000440 -0.0000000440
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000447
Total charge density g-space grids: -0.0000000447
Overlap energy of the core charge distribution: 0.00001119202051
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.61071304429697
Hartree energy: 4106.43389838986786
Exchange-correlation energy: -928.59552031885642
Total energy: -3800.02498207464987
outer SCF iter = 1 RMS gradient = 0.90E-06 energy = -3800.0249820746
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.024982074649870
MD| ***************************************************************************
MD| Step number 27332
MD| Time [fs] 13666.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.174320 22.764069
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002498207E+04 -0.380000014023E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00248067 -3794.3603573040 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00143040 -3797.6379993978 -3.28E+00
3 OT DIIS 0.15E+00 1.4 0.00056401 -3799.4104480313 -1.77E+00
4 OT DIIS 0.15E+00 1.4 0.00031510 -3799.7758098864 -3.65E-01
5 OT DIIS 0.15E+00 1.4 0.00018705 -3799.9227543304 -1.47E-01
6 OT DIIS 0.15E+00 1.4 0.00009799 -3799.9873877470 -6.46E-02
7 OT DIIS 0.15E+00 1.4 0.00005330 -3800.0045419386 -1.72E-02
8 OT DIIS 0.15E+00 1.4 0.00002773 -3800.0097419673 -5.20E-03
9 OT DIIS 0.15E+00 1.4 0.00001431 -3800.0111651911 -1.42E-03
10 OT DIIS 0.15E+00 1.4 0.00000898 -3800.0114879299 -3.23E-04
11 OT DIIS 0.15E+00 1.4 0.00000495 -3800.0116356029 -1.48E-04
12 OT DIIS 0.15E+00 1.4 0.00000257 -3800.0116835901 -4.80E-05
13 OT DIIS 0.15E+00 1.4 0.00000156 -3800.0116947059 -1.11E-05
14 OT DIIS 0.15E+00 1.4 0.00000107 -3800.0116980883 -3.38E-06
15 OT DIIS 0.15E+00 1.4 0.00000072 -3800.0116997156 -1.63E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000166 -0.0000000166
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000172
Total charge density g-space grids: -0.0000000172
Overlap energy of the core charge distribution: 0.00001302056597
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.10589784422837
Hartree energy: 4107.51540326782560
Exchange-correlation energy: -928.15892946621830
Total energy: -3800.01169971557556
outer SCF iter = 1 RMS gradient = 0.72E-06 energy = -3800.0116997156
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.011699715575560
MD| ***************************************************************************
MD| Step number 27340
MD| Time [fs] 13670.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.278079 22.764148
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001169972E+04 -0.380000014200E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00252488 -3794.1446062774 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00145880 -3797.5408434887 -3.40E+00
3 OT DIIS 0.15E+00 1.4 0.00057891 -3799.3917200687 -1.85E+00
4 OT DIIS 0.15E+00 1.4 0.00032263 -3799.7787216038 -3.87E-01
5 OT DIIS 0.15E+00 1.4 0.00018866 -3799.9360121699 -1.57E-01
6 OT DIIS 0.15E+00 1.4 0.00009914 -3800.0022903036 -6.63E-02
7 OT DIIS 0.15E+00 1.5 0.00005471 -3800.0199170359 -1.76E-02
8 OT DIIS 0.15E+00 1.4 0.00002850 -3800.0254653454 -5.55E-03
9 OT DIIS 0.15E+00 1.4 0.00001486 -3800.0269842175 -1.52E-03
10 OT DIIS 0.15E+00 1.4 0.00000931 -3800.0273400264 -3.56E-04
11 OT DIIS 0.15E+00 1.4 0.00000506 -3800.0275043745 -1.64E-04
12 OT DIIS 0.15E+00 1.4 0.00000338 -3800.0275450104 -4.06E-05
13 OT DIIS 0.15E+00 1.4 0.00000185 -3800.0275674356 -2.24E-05
14 OT DIIS 0.15E+00 1.4 0.00000128 -3800.0275726234 -5.19E-06
15 OT DIIS 0.15E+00 1.4 0.00000095 -3800.0275749423 -2.32E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999713 0.0000000287
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000281
Total charge density g-space grids: 0.0000000281
Overlap energy of the core charge distribution: 0.00001879170738
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.85683800753395
Hartree energy: 4106.99383156735894
Exchange-correlation energy: -928.40417892687663
Total energy: -3800.02757494225534
outer SCF iter = 1 RMS gradient = 0.95E-06 energy = -3800.0275749423
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.027574942255342
MD| ***************************************************************************
MD| Step number 27348
MD| Time [fs] 13674.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.396242 22.764245
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002757494E+04 -0.380000014621E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00246938 -3794.3843524298 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142786 -3797.6342763767 -3.25E+00
3 OT DIIS 0.15E+00 1.4 0.00056711 -3799.4082690141 -1.77E+00
4 OT DIIS 0.15E+00 1.4 0.00031543 -3799.7799803277 -3.72E-01
5 OT DIIS 0.15E+00 1.4 0.00018354 -3799.9302521830 -1.50E-01
6 OT DIIS 0.15E+00 1.4 0.00009624 -3799.9924684767 -6.22E-02
7 OT DIIS 0.15E+00 1.4 0.00005328 -3800.0088735863 -1.64E-02
8 OT DIIS 0.15E+00 1.4 0.00002790 -3800.0140921549 -5.22E-03
9 OT DIIS 0.15E+00 1.5 0.00001434 -3800.0155542655 -1.46E-03
10 OT DIIS 0.15E+00 1.4 0.00000909 -3800.0158766162 -3.22E-04
11 OT DIIS 0.15E+00 1.4 0.00000491 -3800.0160314530 -1.55E-04
12 OT DIIS 0.15E+00 1.4 0.00000293 -3800.0160740375 -4.26E-05
13 OT DIIS 0.15E+00 1.4 0.00000183 -3800.0160879558 -1.39E-05
14 OT DIIS 0.15E+00 1.4 0.00000120 -3800.0160928000 -4.84E-06
15 OT DIIS 0.15E+00 1.4 0.00000087 -3800.0160946405 -1.84E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001115 -0.0000001115
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001121
Total charge density g-space grids: -0.0000001121
Overlap energy of the core charge distribution: 0.00001065777882
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.57042369165720
Hartree energy: 4107.21267430268927
Exchange-correlation energy: -928.32511891061711
Total energy: -3800.01609464046987
outer SCF iter = 1 RMS gradient = 0.87E-06 energy = -3800.0160946405
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.016094640469873
MD| ***************************************************************************
MD| Step number 27356
MD| Time [fs] 13678.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.473918 22.764354
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001609464E+04 -0.380000014865E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00239008 -3794.6889640466 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138470 -3797.7357767279 -3.05E+00
3 OT DIIS 0.15E+00 1.4 0.00054787 -3799.4075360969 -1.67E+00
4 OT DIIS 0.15E+00 1.4 0.00030648 -3799.7526878453 -3.45E-01
5 OT DIIS 0.15E+00 1.4 0.00017847 -3799.8942564070 -1.42E-01
6 OT DIIS 0.15E+00 1.4 0.00009308 -3799.9531761687 -5.89E-02
7 OT DIIS 0.15E+00 1.4 0.00005114 -3799.9685377144 -1.54E-02
8 OT DIIS 0.15E+00 1.4 0.00002679 -3799.9733243524 -4.79E-03
9 OT DIIS 0.15E+00 1.4 0.00001387 -3799.9746699085 -1.35E-03
10 OT DIIS 0.15E+00 1.4 0.00000879 -3799.9749748321 -3.05E-04
11 OT DIIS 0.15E+00 1.4 0.00000473 -3799.9751217359 -1.47E-04
12 OT DIIS 0.15E+00 1.4 0.00000307 -3799.9751584231 -3.67E-05
13 OT DIIS 0.15E+00 1.4 0.00000175 -3799.9751756199 -1.72E-05
14 OT DIIS 0.15E+00 1.4 0.00000118 -3799.9751800654 -4.45E-06
15 OT DIIS 0.15E+00 1.4 0.00000087 -3799.9751818996 -1.83E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001703 -0.0000001703
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001709
Total charge density g-space grids: -0.0000001709
Overlap energy of the core charge distribution: 0.00001057317768
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.73875454757672
Hartree energy: 4107.83696227957262
Exchange-correlation energy: -928.07682491790217
Total energy: -3799.97518189955326
outer SCF iter = 1 RMS gradient = 0.87E-06 energy = -3799.9751818996
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.975181899553263
MD| ***************************************************************************
MD| Step number 27364
MD| Time [fs] 13682.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.433806 22.764456
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997518190E+04 -0.380000014483E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00239788 -3794.6966979865 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138418 -3797.7585740430 -3.06E+00
3 OT DIIS 0.15E+00 1.4 0.00054800 -3799.4214851311 -1.66E+00
4 OT DIIS 0.15E+00 1.4 0.00030644 -3799.7655704620 -3.44E-01
5 OT DIIS 0.15E+00 1.4 0.00017760 -3799.9076208501 -1.42E-01
6 OT DIIS 0.15E+00 1.4 0.00009256 -3799.9659486992 -5.83E-02
7 OT DIIS 0.15E+00 1.4 0.00005109 -3799.9810872322 -1.51E-02
8 OT DIIS 0.15E+00 1.4 0.00002683 -3799.9858443957 -4.76E-03
9 OT DIIS 0.15E+00 1.4 0.00001402 -3799.9871832767 -1.34E-03
10 OT DIIS 0.15E+00 1.4 0.00000872 -3799.9875003837 -3.17E-04
11 OT DIIS 0.15E+00 1.4 0.00000465 -3799.9876449127 -1.45E-04
12 OT DIIS 0.15E+00 1.4 0.00000303 -3799.9876791898 -3.43E-05
13 OT DIIS 0.15E+00 1.4 0.00000171 -3799.9876956886 -1.65E-05
14 OT DIIS 0.15E+00 1.4 0.00000111 -3799.9876999357 -4.25E-06
15 OT DIIS 0.15E+00 1.4 0.00000080 -3799.9877015133 -1.58E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001691 -0.0000001691
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001697
Total charge density g-space grids: -0.0000001697
Overlap energy of the core charge distribution: 0.00001619265327
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.62998268892807
Hartree energy: 4106.46274326917683
Exchange-correlation energy: -928.60635928210036
Total energy: -3799.98770151332064
outer SCF iter = 1 RMS gradient = 0.80E-06 energy = -3799.9877015133
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.987701513320644
MD| ***************************************************************************
MD| Step number 27372
MD| Time [fs] 13686.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.409276 22.764555
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998770151E+04 -0.380000014293E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00252677 -3794.1387410506 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00145468 -3797.5377170178 -3.40E+00
3 OT DIIS 0.15E+00 1.4 0.00057425 -3799.3663742536 -1.83E+00
4 OT DIIS 0.15E+00 1.4 0.00032204 -3799.7436515991 -3.77E-01
5 OT DIIS 0.15E+00 1.4 0.00019460 -3799.8940727423 -1.50E-01
6 OT DIIS 0.15E+00 1.4 0.00010131 -3799.9642094093 -7.01E-02
7 OT DIIS 0.15E+00 1.4 0.00005511 -3799.9825702054 -1.84E-02
8 OT DIIS 0.15E+00 1.4 0.00002875 -3799.9881598197 -5.59E-03
9 OT DIIS 0.15E+00 1.4 0.00001481 -3799.9897006002 -1.54E-03
10 OT DIIS 0.15E+00 1.4 0.00000931 -3799.9900476316 -3.47E-04
11 OT DIIS 0.15E+00 1.4 0.00000518 -3799.9902058735 -1.58E-04
12 OT DIIS 0.15E+00 1.4 0.00000264 -3799.9902596545 -5.38E-05
13 OT DIIS 0.15E+00 1.4 0.00000147 -3799.9902726714 -1.30E-05
14 OT DIIS 0.15E+00 1.4 0.00000100 -3799.9902758707 -3.20E-06
15 OT DIIS 0.15E+00 1.4 0.00000067 -3799.9902774970 -1.63E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000694 -0.0000000694
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000701
Total charge density g-space grids: -0.0000000701
Overlap energy of the core charge distribution: 0.00001269347167
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.73811537037273
Hartree energy: 4107.08214670612688
Exchange-correlation energy: -928.33646788503256
Total energy: -3799.99027749703919
outer SCF iter = 1 RMS gradient = 0.67E-06 energy = -3799.9902774970
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.990277497039187
MD| ***************************************************************************
MD| Step number 27380
MD| Time [fs] 13690.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.436806 22.764657
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999027750E+04 -0.380000014143E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00256058 -3793.9351590565 -3.79E+03
2 OT DIIS 0.15E+00 1.5 0.00148716 -3797.4360110702 -3.50E+00
3 OT DIIS 0.15E+00 1.4 0.00058702 -3799.3705849559 -1.93E+00
4 OT DIIS 0.15E+00 1.4 0.00032989 -3799.7679150059 -3.97E-01
5 OT DIIS 0.15E+00 1.4 0.00019196 -3799.9336033581 -1.66E-01
6 OT DIIS 0.15E+00 1.4 0.00010094 -3800.0022952127 -6.87E-02
7 OT DIIS 0.15E+00 1.4 0.00005614 -3800.0205067314 -1.82E-02
8 OT DIIS 0.15E+00 1.4 0.00002960 -3800.0263495735 -5.84E-03
9 OT DIIS 0.15E+00 1.4 0.00001555 -3800.0280008574 -1.65E-03
10 OT DIIS 0.15E+00 1.4 0.00000972 -3800.0283966967 -3.96E-04
11 OT DIIS 0.15E+00 1.4 0.00000522 -3800.0285783338 -1.82E-04
12 OT DIIS 0.15E+00 1.4 0.00000349 -3800.0286211251 -4.28E-05
13 OT DIIS 0.15E+00 1.4 0.00000192 -3800.0286443430 -2.32E-05
14 OT DIIS 0.15E+00 1.4 0.00000129 -3800.0286498747 -5.53E-06
15 OT DIIS 0.15E+00 1.4 0.00000095 -3800.0286521584 -2.28E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999966 0.0000000034
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000028
Total charge density g-space grids: 0.0000000028
Overlap energy of the core charge distribution: 0.00001113571872
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.33402764071343
Hartree energy: 4108.08325678371330
Exchange-correlation energy: -927.97186333659761
Total energy: -3800.02865215843030
outer SCF iter = 1 RMS gradient = 0.95E-06 energy = -3800.0286521584
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.028652158430305
MD| ***************************************************************************
MD| Step number 27388
MD| Time [fs] 13694.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.973594 22.765146
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002865216E+04 -0.380000014577E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00245973 -3794.4522387379 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142120 -3797.6752546438 -3.22E+00
3 OT DIIS 0.15E+00 1.4 0.00056170 -3799.4307833481 -1.76E+00
4 OT DIIS 0.15E+00 1.4 0.00031494 -3799.7924145247 -3.62E-01
5 OT DIIS 0.15E+00 1.4 0.00018081 -3799.9437636348 -1.51E-01
6 OT DIIS 0.15E+00 1.4 0.00009403 -3800.0041566603 -6.04E-02
7 OT DIIS 0.15E+00 1.4 0.00005249 -3800.0196290149 -1.55E-02
8 OT DIIS 0.15E+00 1.4 0.00002777 -3800.0246475847 -5.02E-03
9 OT DIIS 0.15E+00 1.4 0.00001445 -3800.0260962001 -1.45E-03
10 OT DIIS 0.15E+00 1.4 0.00000894 -3800.0264378242 -3.42E-04
11 OT DIIS 0.15E+00 1.4 0.00000480 -3800.0265901659 -1.52E-04
12 OT DIIS 0.15E+00 1.4 0.00000326 -3800.0266252297 -3.51E-05
13 OT DIIS 0.15E+00 1.4 0.00000179 -3800.0266457755 -2.05E-05
14 OT DIIS 0.15E+00 1.4 0.00000118 -3800.0266508283 -5.05E-06
15 OT DIIS 0.15E+00 1.4 0.00000088 -3800.0266528015 -1.97E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999583 0.0000000417
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000411
Total charge density g-space grids: 0.0000000411
Overlap energy of the core charge distribution: 0.00001091704150
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.06613242277763
Hartree energy: 4106.11568924024868
Exchange-correlation energy: -928.73440099957736
Total energy: -3800.02665280148767
outer SCF iter = 1 RMS gradient = 0.88E-06 energy = -3800.0266528015
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.026652801487671
MD| ***************************************************************************
MD| Step number 27396
MD| Time [fs] 13698.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.719164 22.765444
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002665280E+04 -0.380000014981E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00239140 -3794.7515608780 -3.79E+03
2 OT DIIS 0.15E+00 1.3 0.00137818 -3797.7968958442 -3.05E+00
3 OT DIIS 0.15E+00 1.4 0.00054135 -3799.4412825836 -1.64E+00
4 OT DIIS 0.15E+00 1.4 0.00030175 -3799.7773681154 -3.36E-01
5 OT DIIS 0.15E+00 1.4 0.00017521 -3799.9145464658 -1.37E-01
6 OT DIIS 0.15E+00 1.4 0.00009150 -3799.9708521632 -5.63E-02
7 OT DIIS 0.15E+00 1.4 0.00005059 -3799.9854871779 -1.46E-02
8 OT DIIS 0.15E+00 1.4 0.00002679 -3799.9901169068 -4.63E-03
9 OT DIIS 0.15E+00 1.4 0.00001389 -3799.9914577153 -1.34E-03
10 OT DIIS 0.15E+00 1.4 0.00000874 -3799.9917647135 -3.07E-04
11 OT DIIS 0.15E+00 1.4 0.00000488 -3799.9919056458 -1.41E-04
12 OT DIIS 0.15E+00 1.4 0.00000255 -3799.9919531919 -4.75E-05
13 OT DIIS 0.15E+00 1.4 0.00000161 -3799.9919642301 -1.10E-05
14 OT DIIS 0.15E+00 1.4 0.00000112 -3799.9919679524 -3.72E-06
15 OT DIIS 0.15E+00 1.4 0.00000077 -3799.9919699336 -1.98E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999610 0.0000000390
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000384
Total charge density g-space grids: 0.0000000384
Overlap energy of the core charge distribution: 0.00001390388847
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.92143027524116
Hartree energy: 4107.66580701348994
Exchange-correlation energy: -928.10513674421645
Total energy: -3799.99196993357464
outer SCF iter = 1 RMS gradient = 0.77E-06 energy = -3799.9919699336
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.991969933574637
MD| ***************************************************************************
MD| Step number 27404
MD| Time [fs] 13702.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.871191 22.765612
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999196993E+04 -0.380000014856E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243518 -3794.5337676792 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140771 -3797.6936390837 -3.16E+00
3 OT DIIS 0.15E+00 1.4 0.00055580 -3799.4169958274 -1.72E+00
4 OT DIIS 0.15E+00 1.4 0.00031098 -3799.7709499291 -3.54E-01
5 OT DIIS 0.15E+00 1.4 0.00018184 -3799.9163339712 -1.45E-01
6 OT DIIS 0.15E+00 1.4 0.00009431 -3799.9780782637 -6.17E-02
7 OT DIIS 0.15E+00 1.4 0.00005179 -3799.9939602076 -1.59E-02
8 OT DIIS 0.15E+00 1.4 0.00002717 -3799.9988927583 -4.93E-03
9 OT DIIS 0.15E+00 1.4 0.00001415 -3800.0002776967 -1.38E-03
10 OT DIIS 0.15E+00 1.4 0.00000874 -3800.0006065047 -3.29E-04
11 OT DIIS 0.15E+00 1.4 0.00000479 -3800.0007490904 -1.43E-04
12 OT DIIS 0.15E+00 1.4 0.00000314 -3800.0007861742 -3.71E-05
13 OT DIIS 0.15E+00 1.4 0.00000162 -3800.0008057077 -1.95E-05
14 OT DIIS 0.15E+00 1.4 0.00000111 -3800.0008096266 -3.92E-06
15 OT DIIS 0.15E+00 1.4 0.00000081 -3800.0008113587 -1.73E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000661 -0.0000000661
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000667
Total charge density g-space grids: -0.0000000667
Overlap energy of the core charge distribution: 0.00001670654057
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.21890492764760
Hartree energy: 4106.73114994300431
Exchange-correlation energy: -928.47679855395677
Total energy: -3800.00081135874188
outer SCF iter = 1 RMS gradient = 0.81E-06 energy = -3800.0008113587
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.000811358741885
MD| ***************************************************************************
MD| Step number 27412
MD| Time [fs] 13706.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.522368 22.765879
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000081136E+04 -0.380000014866E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00249684 -3794.2785551467 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00143716 -3797.5960730060 -3.32E+00
3 OT DIIS 0.15E+00 1.4 0.00056901 -3799.3818599717 -1.79E+00
4 OT DIIS 0.15E+00 1.4 0.00031827 -3799.7530973085 -3.71E-01
5 OT DIIS 0.15E+00 1.4 0.00018934 -3799.9026946770 -1.50E-01
6 OT DIIS 0.15E+00 1.4 0.00009950 -3799.9688863378 -6.62E-02
7 OT DIIS 0.15E+00 1.4 0.00005473 -3799.9865814181 -1.77E-02
8 OT DIIS 0.15E+00 1.4 0.00002860 -3799.9921210531 -5.54E-03
9 OT DIIS 0.15E+00 1.4 0.00001485 -3799.9936572485 -1.54E-03
10 OT DIIS 0.15E+00 1.4 0.00000952 -3799.9940044434 -3.47E-04
11 OT DIIS 0.15E+00 1.4 0.00000542 -3799.9941748927 -1.70E-04
12 OT DIIS 0.15E+00 1.4 0.00000314 -3799.9942333082 -5.84E-05
13 OT DIIS 0.15E+00 1.4 0.00000211 -3799.9942508698 -1.76E-05
14 OT DIIS 0.15E+00 1.4 0.00000154 -3799.9942580981 -7.23E-06
15 OT DIIS 0.15E+00 1.4 0.00000115 -3799.9942621649 -4.07E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1779.9999999883 0.0000000117
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000111
Total charge density g-space grids: 0.0000000111
Overlap energy of the core charge distribution: 0.00001155344819
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.09653847856771
Hartree energy: 4106.10285253503662
Exchange-correlation energy: -928.71958034995873
Total energy: -3799.99426216488519
outer SCF iter = 1 RMS gradient = 0.11E-05 energy = -3799.9942621649
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000082 -3799.9942649589 -2.79E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1779.9999999883 0.0000000117
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000111
Total charge density g-space grids: 0.0000000111
Overlap energy of the core charge distribution: 0.00001155344819
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.09672381090513
Hartree energy: 4106.10272527953020
Exchange-correlation energy: -928.71964122077691
Total energy: -3799.99426495887201
outer SCF iter = 2 RMS gradient = 0.82E-06 energy = -3799.9942649589
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.994264958872009
MD| ***************************************************************************
MD| Step number 27420
MD| Time [fs] 13710.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.448043 22.766286
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999426496E+04 -0.380000014777E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00246546 -3794.4021088080 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142505 -3797.6417450018 -3.24E+00
3 OT DIIS 0.15E+00 1.4 0.00056258 -3799.4072503697 -1.77E+00
4 OT DIIS 0.15E+00 1.4 0.00031471 -3799.7715408660 -3.64E-01
5 OT DIIS 0.15E+00 1.4 0.00018311 -3799.9218865332 -1.50E-01
6 OT DIIS 0.15E+00 1.4 0.00009652 -3799.9839247267 -6.20E-02
7 OT DIIS 0.15E+00 1.4 0.00005361 -3800.0005006345 -1.66E-02
8 OT DIIS 0.15E+00 1.4 0.00002822 -3800.0058018160 -5.30E-03
9 OT DIIS 0.15E+00 1.4 0.00001463 -3800.0073074650 -1.51E-03
10 OT DIIS 0.15E+00 1.4 0.00000930 -3800.0076463920 -3.39E-04
11 OT DIIS 0.15E+00 1.4 0.00000508 -3800.0078104070 -1.64E-04
12 OT DIIS 0.15E+00 1.4 0.00000306 -3800.0078565635 -4.62E-05
13 OT DIIS 0.15E+00 1.4 0.00000193 -3800.0078721075 -1.55E-05
14 OT DIIS 0.15E+00 1.4 0.00000126 -3800.0078777242 -5.62E-06
15 OT DIIS 0.15E+00 1.4 0.00000092 -3800.0078798025 -2.08E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000100 -0.0000000100
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000106
Total charge density g-space grids: -0.0000000106
Overlap energy of the core charge distribution: 0.00001234662543
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2851.98032916618195
Hartree energy: 4108.34846866086082
Exchange-correlation energy: -927.86260559417110
Total energy: -3800.00787980248151
outer SCF iter = 1 RMS gradient = 0.92E-06 energy = -3800.0078798025
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.007879802481511
MD| ***************************************************************************
MD| Step number 27428
MD| Time [fs] 13714.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.742764 22.766433
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000787980E+04 -0.380000014894E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00241255 -3794.6623467415 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139457 -3797.7631030538 -3.10E+00
3 OT DIIS 0.15E+00 1.4 0.00055125 -3799.4545300295 -1.69E+00
4 OT DIIS 0.15E+00 1.4 0.00030827 -3799.8028477915 -3.48E-01
5 OT DIIS 0.15E+00 1.4 0.00017761 -3799.9474865991 -1.45E-01
6 OT DIIS 0.15E+00 1.4 0.00009261 -3800.0059225255 -5.84E-02
7 OT DIIS 0.15E+00 1.4 0.00005103 -3800.0211308215 -1.52E-02
8 OT DIIS 0.15E+00 1.4 0.00002657 -3800.0259002210 -4.77E-03
9 OT DIIS 0.15E+00 1.4 0.00001383 -3800.0272160940 -1.32E-03
10 OT DIIS 0.15E+00 1.4 0.00000830 -3800.0275392080 -3.23E-04
11 OT DIIS 0.15E+00 1.4 0.00000466 -3800.0276644901 -1.25E-04
12 OT DIIS 0.15E+00 1.4 0.00000305 -3800.0276999336 -3.54E-05
13 OT DIIS 0.15E+00 1.4 0.00000158 -3800.0277186008 -1.87E-05
14 OT DIIS 0.15E+00 1.4 0.00000107 -3800.0277225706 -3.97E-06
15 OT DIIS 0.15E+00 1.4 0.00000078 -3800.0277242706 -1.70E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999467 0.0000000533
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000527
Total charge density g-space grids: 0.0000000527
Overlap energy of the core charge distribution: 0.00001653095704
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.06056546814443
Hartree energy: 4106.12308497451886
Exchange-correlation energy: -928.73730686224542
Total energy: -3800.02772427060336
outer SCF iter = 1 RMS gradient = 0.78E-06 energy = -3800.0277242706
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.027724270603358
MD| ***************************************************************************
MD| Step number 27436
MD| Time [fs] 13718.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.342439 22.766521
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002772427E+04 -0.380000015312E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243284 -3794.6257086257 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139919 -3797.7751273027 -3.15E+00
3 OT DIIS 0.15E+00 1.4 0.00055057 -3799.4654158414 -1.69E+00
4 OT DIIS 0.15E+00 1.4 0.00030667 -3799.8124774740 -3.47E-01
5 OT DIIS 0.15E+00 1.4 0.00018171 -3799.9510243376 -1.39E-01
6 OT DIIS 0.15E+00 1.4 0.00009430 -3800.0117188991 -6.07E-02
7 OT DIIS 0.15E+00 1.4 0.00005138 -3800.0273628218 -1.56E-02
8 OT DIIS 0.15E+00 1.4 0.00002697 -3800.0321284685 -4.77E-03
9 OT DIIS 0.15E+00 1.4 0.00001396 -3800.0334751972 -1.35E-03
10 OT DIIS 0.15E+00 1.4 0.00000879 -3800.0337839682 -3.09E-04
11 OT DIIS 0.15E+00 1.4 0.00000495 -3800.0339260411 -1.42E-04
12 OT DIIS 0.15E+00 1.4 0.00000261 -3800.0339754322 -4.94E-05
13 OT DIIS 0.15E+00 1.4 0.00000161 -3800.0339877559 -1.23E-05
14 OT DIIS 0.15E+00 1.4 0.00000115 -3800.0339916245 -3.87E-06
15 OT DIIS 0.15E+00 1.4 0.00000079 -3800.0339938790 -2.25E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000503 -0.0000000503
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000509
Total charge density g-space grids: -0.0000000509
Overlap energy of the core charge distribution: 0.00001101853866
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.99083660661108
Hartree energy: 4107.59071952613249
Exchange-correlation energy: -928.14147664834309
Total energy: -3800.03399387903846
outer SCF iter = 1 RMS gradient = 0.79E-06 energy = -3800.0339938790
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.033993879038462
MD| ***************************************************************************
MD| Step number 27444
MD| Time [fs] 13722.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.170850 22.766733
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003399388E+04 -0.380000015823E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00247275 -3794.4200677188 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142927 -3797.6789588044 -3.26E+00
3 OT DIIS 0.15E+00 1.4 0.00056045 -3799.4548463684 -1.78E+00
4 OT DIIS 0.15E+00 1.4 0.00031449 -3799.8139115941 -3.59E-01
5 OT DIIS 0.15E+00 1.4 0.00018399 -3799.9627088722 -1.49E-01
6 OT DIIS 0.15E+00 1.4 0.00009551 -3800.0258988766 -6.32E-02
7 OT DIIS 0.15E+00 1.4 0.00005256 -3800.0421215117 -1.62E-02
8 OT DIIS 0.15E+00 1.4 0.00002756 -3800.0471846125 -5.06E-03
9 OT DIIS 0.15E+00 1.4 0.00001423 -3800.0486086876 -1.42E-03
10 OT DIIS 0.15E+00 1.4 0.00000895 -3800.0489300952 -3.21E-04
11 OT DIIS 0.15E+00 1.4 0.00000477 -3800.0490817000 -1.52E-04
12 OT DIIS 0.15E+00 1.4 0.00000314 -3800.0491176795 -3.60E-05
13 OT DIIS 0.15E+00 1.4 0.00000171 -3800.0491362067 -1.85E-05
14 OT DIIS 0.15E+00 1.4 0.00000117 -3800.0491403962 -4.19E-06
15 OT DIIS 0.15E+00 1.4 0.00000086 -3800.0491422048 -1.81E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000002142 -0.0000002142
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000002148
Total charge density g-space grids: -0.0000002148
Overlap energy of the core charge distribution: 0.00001195894240
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.02908471479850
Hartree energy: 4107.55672217733081
Exchange-correlation energy: -928.16087667391662
Total energy: -3800.04914220482260
outer SCF iter = 1 RMS gradient = 0.86E-06 energy = -3800.0491422048
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.049142204822601
MD| ***************************************************************************
MD| Step number 27452
MD| Time [fs] 13726.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.478029 22.766840
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004914220E+04 -0.380000016562E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00248266 -3794.3920830448 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00143163 -3797.6734175453 -3.28E+00
3 OT DIIS 0.15E+00 1.4 0.00056610 -3799.4502159878 -1.78E+00
4 OT DIIS 0.15E+00 1.4 0.00031707 -3799.8179394317 -3.68E-01
5 OT DIIS 0.15E+00 1.4 0.00018373 -3799.9711041441 -1.53E-01
6 OT DIIS 0.15E+00 1.4 0.00009619 -3800.0337002735 -6.26E-02
7 OT DIIS 0.15E+00 1.4 0.00005355 -3800.0500551592 -1.64E-02
8 OT DIIS 0.15E+00 1.4 0.00002811 -3800.0553082357 -5.25E-03
9 OT DIIS 0.15E+00 1.4 0.00001452 -3800.0567896239 -1.48E-03
10 OT DIIS 0.15E+00 1.4 0.00000913 -3800.0571236073 -3.34E-04
11 OT DIIS 0.15E+00 1.4 0.00000494 -3800.0572805789 -1.57E-04
12 OT DIIS 0.15E+00 1.4 0.00000311 -3800.0573216625 -4.11E-05
13 OT DIIS 0.15E+00 1.4 0.00000194 -3800.0573378757 -1.62E-05
14 OT DIIS 0.15E+00 1.4 0.00000126 -3800.0573436665 -5.79E-06
15 OT DIIS 0.15E+00 1.4 0.00000094 -3800.0573457682 -2.10E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000002468 -0.0000002468
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000002474
Total charge density g-space grids: -0.0000002474
Overlap energy of the core charge distribution: 0.00001237717399
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.53042951872521
Hartree energy: 4106.47452997335313
Exchange-correlation energy: -928.58823325548053
Total energy: -3800.05734576820714
outer SCF iter = 1 RMS gradient = 0.94E-06 energy = -3800.0573457682
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.057345768207142
MD| ***************************************************************************
MD| Step number 27460
MD| Time [fs] 13730.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.343025 22.766927
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005734577E+04 -0.380000017424E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243581 -3794.6213215497 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140387 -3797.7800097648 -3.16E+00
3 OT DIIS 0.15E+00 1.4 0.00055738 -3799.4872778472 -1.71E+00
4 OT DIIS 0.15E+00 1.4 0.00031127 -3799.8445843174 -3.57E-01
5 OT DIIS 0.15E+00 1.4 0.00018416 -3799.9886798730 -1.44E-01
6 OT DIIS 0.15E+00 1.4 0.00009644 -3800.0514717152 -6.28E-02
7 OT DIIS 0.15E+00 1.4 0.00005298 -3800.0680516509 -1.66E-02
8 OT DIIS 0.15E+00 1.4 0.00002769 -3800.0732265587 -5.17E-03
9 OT DIIS 0.15E+00 1.4 0.00001420 -3800.0746673274 -1.44E-03
10 OT DIIS 0.15E+00 1.4 0.00000904 -3800.0749824981 -3.15E-04
11 OT DIIS 0.15E+00 1.4 0.00000500 -3800.0751335256 -1.51E-04
12 OT DIIS 0.15E+00 1.4 0.00000267 -3800.0751824277 -4.89E-05
13 OT DIIS 0.15E+00 1.4 0.00000162 -3800.0751948777 -1.25E-05
14 OT DIIS 0.15E+00 1.4 0.00000112 -3800.0751986204 -3.74E-06
15 OT DIIS 0.15E+00 1.4 0.00000078 -3800.0752005595 -1.94E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001618 -0.0000001618
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001624
Total charge density g-space grids: -0.0000001624
Overlap energy of the core charge distribution: 0.00001412104547
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.21038642079293
Hartree energy: 4108.14046817863709
Exchange-correlation energy: -927.95198489799066
Total energy: -3800.07520055949317
outer SCF iter = 1 RMS gradient = 0.78E-06 energy = -3800.0752005595
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.075200559493169
MD| ***************************************************************************
MD| Step number 27468
MD| Time [fs] 13734.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.371574 22.767018
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380007520056E+04 -0.380000018554E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00233733 -3795.0100289181 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00135331 -3797.9218820346 -2.91E+00
3 OT DIIS 0.15E+00 1.4 0.00053851 -3799.5190075698 -1.60E+00
4 OT DIIS 0.15E+00 1.4 0.00029816 -3799.8542031075 -3.35E-01
5 OT DIIS 0.15E+00 1.4 0.00017125 -3799.9900496205 -1.36E-01
6 OT DIIS 0.15E+00 1.4 0.00009105 -3800.0439002501 -5.39E-02
7 OT DIIS 0.15E+00 1.4 0.00005080 -3800.0586699506 -1.48E-02
8 OT DIIS 0.15E+00 1.4 0.00002651 -3800.0634514242 -4.78E-03
9 OT DIIS 0.15E+00 1.4 0.00001379 -3800.0647685021 -1.32E-03
10 OT DIIS 0.15E+00 1.4 0.00000837 -3800.0650856662 -3.17E-04
11 OT DIIS 0.15E+00 1.4 0.00000452 -3800.0652170962 -1.31E-04
12 OT DIIS 0.15E+00 1.4 0.00000307 -3800.0652479292 -3.08E-05
13 OT DIIS 0.15E+00 1.4 0.00000152 -3800.0652668459 -1.89E-05
14 OT DIIS 0.15E+00 1.4 0.00000096 -3800.0652705609 -3.71E-06
*** SCF run converged in 14 steps ***
Electronic density on regular grids: -1780.0000001070 -0.0000001070
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001076
Total charge density g-space grids: -0.0000001076
Overlap energy of the core charge distribution: 0.00001395879125
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.73166603550317
Hartree energy: 4107.06328323731395
Exchange-correlation energy: -928.38614941049798
Total energy: -3800.06527056086770
outer SCF iter = 1 RMS gradient = 0.96E-06 energy = -3800.0652705609
outer SCF loop converged in 1 iterations or 14 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.065270560867702
MD| ***************************************************************************
MD| Step number 27476
MD| Time [fs] 13738.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 22.040825 22.766909
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380006527056E+04 -0.380000019533E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00234341 -3795.0006920883 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00134932 -3797.9226518749 -2.92E+00
3 OT DIIS 0.15E+00 1.4 0.00053527 -3799.4983208008 -1.58E+00
4 OT DIIS 0.15E+00 1.4 0.00029750 -3799.8279170419 -3.30E-01
5 OT DIIS 0.15E+00 1.4 0.00017278 -3799.9612858582 -1.33E-01
6 OT DIIS 0.15E+00 1.4 0.00008929 -3800.0165044729 -5.52E-02
7 OT DIIS 0.15E+00 1.4 0.00004888 -3800.0305316468 -1.40E-02
8 OT DIIS 0.15E+00 1.4 0.00002560 -3800.0348533269 -4.32E-03
9 OT DIIS 0.15E+00 1.4 0.00001320 -3800.0360692719 -1.22E-03
10 OT DIIS 0.15E+00 1.4 0.00000837 -3800.0363405756 -2.71E-04
11 OT DIIS 0.15E+00 1.4 0.00000456 -3800.0364713874 -1.31E-04
12 OT DIIS 0.15E+00 1.4 0.00000267 -3800.0365091177 -3.77E-05
13 OT DIIS 0.15E+00 1.4 0.00000168 -3800.0365207824 -1.17E-05
14 OT DIIS 0.15E+00 1.4 0.00000112 -3800.0365248955 -4.11E-06
15 OT DIIS 0.15E+00 1.4 0.00000081 -3800.0365265836 -1.69E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999276 0.0000000724
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000718
Total charge density g-space grids: 0.0000000718
Overlap energy of the core charge distribution: 0.00001105354160
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.69759454752011
Hartree energy: 4107.09152594712305
Exchange-correlation energy: -928.35157374985147
Total energy: -3800.03652658364399
outer SCF iter = 1 RMS gradient = 0.81E-06 energy = -3800.0365265836
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.036526583643990
MD| ***************************************************************************
MD| Step number 27484
MD| Time [fs] 13742.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.544070 22.767026
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003652658E+04 -0.380000020079E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00246852 -3794.4438048392 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142890 -3797.6941119027 -3.25E+00
3 OT DIIS 0.15E+00 1.4 0.00056031 -3799.4719012946 -1.78E+00
4 OT DIIS 0.15E+00 1.4 0.00031413 -3799.8321404855 -3.60E-01
5 OT DIIS 0.15E+00 1.4 0.00018369 -3799.9804868368 -1.48E-01
6 OT DIIS 0.15E+00 1.4 0.00009559 -3800.0429797014 -6.25E-02
7 OT DIIS 0.15E+00 1.4 0.00005231 -3800.0591335089 -1.62E-02
8 OT DIIS 0.15E+00 1.4 0.00002730 -3800.0640978314 -4.96E-03
9 OT DIIS 0.15E+00 1.4 0.00001407 -3800.0654796157 -1.38E-03
10 OT DIIS 0.15E+00 1.4 0.00000888 -3800.0657895938 -3.10E-04
11 OT DIIS 0.15E+00 1.4 0.00000474 -3800.0659375413 -1.48E-04
12 OT DIIS 0.15E+00 1.4 0.00000287 -3800.0659760557 -3.85E-05
13 OT DIIS 0.15E+00 1.4 0.00000174 -3800.0659895885 -1.35E-05
14 OT DIIS 0.15E+00 1.4 0.00000114 -3800.0659937991 -4.21E-06
15 OT DIIS 0.15E+00 1.4 0.00000081 -3800.0659954161 -1.62E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999054 0.0000000946
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000940
Total charge density g-space grids: 0.0000000940
Overlap energy of the core charge distribution: 0.00001358698663
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.43661448594503
Hartree energy: 4107.24518900256226
Exchange-correlation energy: -928.27372810962220
Total energy: -3800.06599541610649
outer SCF iter = 1 RMS gradient = 0.81E-06 energy = -3800.0659954161
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.065995416106489
MD| ***************************************************************************
MD| Step number 27492
MD| Time [fs] 13746.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.339251 22.767112
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380006599542E+04 -0.380000021066E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00252676 -3794.1174202202 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00146811 -3797.5271887973 -3.41E+00
3 OT DIIS 0.15E+00 1.4 0.00057645 -3799.4130574609 -1.89E+00
4 OT DIIS 0.15E+00 1.4 0.00032452 -3799.7956009469 -3.83E-01
5 OT DIIS 0.15E+00 1.4 0.00018603 -3799.9582714017 -1.63E-01
6 OT DIIS 0.15E+00 1.4 0.00009700 -3800.0227625904 -6.45E-02
7 OT DIIS 0.15E+00 1.4 0.00005382 -3800.0393665651 -1.66E-02
8 OT DIIS 0.15E+00 1.4 0.00002846 -3800.0446390434 -5.27E-03
9 OT DIIS 0.15E+00 1.4 0.00001499 -3800.0461478388 -1.51E-03
10 OT DIIS 0.15E+00 1.4 0.00000935 -3800.0465161197 -3.68E-04
11 OT DIIS 0.15E+00 1.4 0.00000503 -3800.0466850688 -1.69E-04
12 OT DIIS 0.15E+00 1.4 0.00000346 -3800.0467239367 -3.89E-05
13 OT DIIS 0.15E+00 1.4 0.00000199 -3800.0467469875 -2.31E-05
14 OT DIIS 0.15E+00 1.4 0.00000136 -3800.0467535064 -6.52E-06
15 OT DIIS 0.15E+00 1.4 0.00000103 -3800.0467562930 -2.79E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1779.9999998759 0.0000001241
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001235
Total charge density g-space grids: 0.0000001235
Overlap energy of the core charge distribution: 0.00001360172568
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.08612899897662
Hartree energy: 4106.79629432492038
Exchange-correlation energy: -928.45510883660586
Total energy: -3800.04675629296071
outer SCF iter = 1 RMS gradient = 0.10E-05 energy = -3800.0467562930
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000073 -3800.0467583416 -2.05E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1779.9999998759 0.0000001241
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001235
Total charge density g-space grids: 0.0000001235
Overlap energy of the core charge distribution: 0.00001360172568
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.08617164460384
Hartree energy: 4106.79625967717220
Exchange-correlation energy: -928.45511888315468
Total energy: -3800.04675834163118
outer SCF iter = 2 RMS gradient = 0.73E-06 energy = -3800.0467583416
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.046758341631175
MD| ***************************************************************************
MD| Step number 27500
MD| Time [fs] 13750.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.053819 22.767454
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004675834E+04 -0.380000021763E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00242601 -3794.6389363523 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139963 -3797.7743009584 -3.14E+00
3 OT DIIS 0.15E+00 1.4 0.00054968 -3799.4724030433 -1.70E+00
4 OT DIIS 0.15E+00 1.4 0.00030926 -3799.8177148629 -3.45E-01
5 OT DIIS 0.15E+00 1.4 0.00018198 -3799.9604949444 -1.43E-01
6 OT DIIS 0.15E+00 1.4 0.00009394 -3800.0221398591 -6.16E-02
7 OT DIIS 0.15E+00 1.4 0.00005168 -3800.0376804251 -1.55E-02
8 OT DIIS 0.15E+00 1.4 0.00002728 -3800.0425499655 -4.87E-03
9 OT DIIS 0.15E+00 1.4 0.00001408 -3800.0439531500 -1.40E-03
10 OT DIIS 0.15E+00 1.4 0.00000904 -3800.0442639250 -3.11E-04
11 OT DIIS 0.15E+00 1.4 0.00000503 -3800.0444173379 -1.53E-04
12 OT DIIS 0.15E+00 1.4 0.00000281 -3800.0444669387 -4.96E-05
13 OT DIIS 0.15E+00 1.4 0.00000178 -3800.0444805995 -1.37E-05
14 OT DIIS 0.15E+00 1.4 0.00000127 -3800.0444852723 -4.67E-06
15 OT DIIS 0.15E+00 1.4 0.00000092 -3800.0444878399 -2.57E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999278 0.0000000722
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000715
Total charge density g-space grids: 0.0000000715
Overlap energy of the core charge distribution: 0.00001055725437
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.70900097727508
Hartree energy: 4107.08274483203149
Exchange-correlation energy: -928.36215982448493
Total energy: -3800.04448783990256
outer SCF iter = 1 RMS gradient = 0.92E-06 energy = -3800.0444878399
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.044487839902558
MD| ***************************************************************************
MD| Step number 27508
MD| Time [fs] 13754.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.521933 22.767567
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004448784E+04 -0.380000022426E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00232728 -3795.0406429352 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00134414 -3797.9262217198 -2.89E+00
3 OT DIIS 0.15E+00 1.4 0.00052876 -3799.4957391201 -1.57E+00
4 OT DIIS 0.15E+00 1.4 0.00029671 -3799.8164629005 -3.21E-01
5 OT DIIS 0.15E+00 1.4 0.00017066 -3799.9517628945 -1.35E-01
6 OT DIIS 0.15E+00 1.4 0.00008934 -3800.0058318205 -5.41E-02
7 OT DIIS 0.15E+00 1.4 0.00004975 -3800.0198995504 -1.41E-02
8 OT DIIS 0.15E+00 1.4 0.00002620 -3800.0244191482 -4.52E-03
9 OT DIIS 0.15E+00 1.4 0.00001364 -3800.0257026195 -1.28E-03
10 OT DIIS 0.15E+00 1.4 0.00000858 -3800.0260007718 -2.98E-04
11 OT DIIS 0.15E+00 1.4 0.00000464 -3800.0261412563 -1.40E-04
12 OT DIIS 0.15E+00 1.4 0.00000303 -3800.0261765266 -3.53E-05
13 OT DIIS 0.15E+00 1.4 0.00000186 -3800.0261925762 -1.60E-05
14 OT DIIS 0.15E+00 1.4 0.00000124 -3800.0261979896 -5.41E-06
15 OT DIIS 0.15E+00 1.4 0.00000093 -3800.0262001291 -2.14E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999988 0.0000000012
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000005
Total charge density g-space grids: 0.0000000005
Overlap energy of the core charge distribution: 0.00001238557956
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.49936579532869
Hartree energy: 4107.26116966286190
Exchange-correlation energy: -928.31266359088625
Total energy: -3800.02620012909438
outer SCF iter = 1 RMS gradient = 0.93E-06 energy = -3800.0262001291
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.026200129094377
MD| ***************************************************************************
MD| Step number 27516
MD| Time [fs] 13758.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.764589 22.767716
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002620013E+04 -0.380000022814E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00237261 -3794.8249880986 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00136978 -3797.8230847867 -3.00E+00
3 OT DIIS 0.15E+00 1.4 0.00054293 -3799.4530172029 -1.63E+00
4 OT DIIS 0.15E+00 1.4 0.00030177 -3799.7931025334 -3.40E-01
5 OT DIIS 0.15E+00 1.4 0.00017432 -3799.9318726037 -1.39E-01
6 OT DIIS 0.15E+00 1.4 0.00009128 -3799.9882459245 -5.64E-02
7 OT DIIS 0.15E+00 1.4 0.00005043 -3800.0030441036 -1.48E-02
8 OT DIIS 0.15E+00 1.4 0.00002636 -3800.0077156368 -4.67E-03
9 OT DIIS 0.15E+00 1.4 0.00001355 -3800.0090164274 -1.30E-03
10 OT DIIS 0.15E+00 1.4 0.00000859 -3800.0093034700 -2.87E-04
11 OT DIIS 0.15E+00 1.4 0.00000459 -3800.0094425033 -1.39E-04
12 OT DIIS 0.15E+00 1.4 0.00000292 -3800.0094772330 -3.47E-05
13 OT DIIS 0.15E+00 1.4 0.00000171 -3800.0094919083 -1.47E-05
14 OT DIIS 0.15E+00 1.4 0.00000113 -3800.0094961124 -4.20E-06
15 OT DIIS 0.15E+00 1.4 0.00000082 -3800.0094976841 -1.57E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000703 -0.0000000703
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000709
Total charge density g-space grids: -0.0000000709
Overlap energy of the core charge distribution: 0.00001296949345
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.53087664008763
Hartree energy: 4107.23356323356893
Exchange-correlation energy: -928.29986614527650
Total energy: -3800.00949768410555
outer SCF iter = 1 RMS gradient = 0.82E-06 energy = -3800.0094976841
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.009497684105554
MD| ***************************************************************************
MD| Step number 27524
MD| Time [fs] 13762.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.323051 22.767799
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000949768E+04 -0.380000022953E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00240013 -3794.7286314039 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138905 -3797.8007836038 -3.07E+00
3 OT DIIS 0.15E+00 1.4 0.00054915 -3799.4807435732 -1.68E+00
4 OT DIIS 0.15E+00 1.4 0.00030584 -3799.8288835283 -3.48E-01
5 OT DIIS 0.15E+00 1.4 0.00017994 -3799.9686299875 -1.40E-01
6 OT DIIS 0.15E+00 1.4 0.00009402 -3800.0285585037 -5.99E-02
7 OT DIIS 0.15E+00 1.4 0.00005148 -3800.0442706762 -1.57E-02
8 OT DIIS 0.15E+00 1.4 0.00002689 -3800.0491120921 -4.84E-03
9 OT DIIS 0.15E+00 1.4 0.00001381 -3800.0504575387 -1.35E-03
10 OT DIIS 0.15E+00 1.4 0.00000876 -3800.0507538368 -2.96E-04
11 OT DIIS 0.15E+00 1.4 0.00000477 -3800.0508960658 -1.42E-04
12 OT DIIS 0.15E+00 1.4 0.00000269 -3800.0509384009 -4.23E-05
13 OT DIIS 0.15E+00 1.4 0.00000169 -3800.0509500330 -1.16E-05
14 OT DIIS 0.15E+00 1.4 0.00000113 -3800.0509541269 -4.09E-06
15 OT DIIS 0.15E+00 1.4 0.00000081 -3800.0509558074 -1.68E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999967 0.0000000033
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000027
Total charge density g-space grids: 0.0000000027
Overlap energy of the core charge distribution: 0.00001406092741
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.77387194105359
Hartree energy: 4107.02282329234549
Exchange-correlation energy: -928.37358071972380
Total energy: -3800.05095580737452
outer SCF iter = 1 RMS gradient = 0.81E-06 energy = -3800.0509558074
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.050955807374521
MD| ***************************************************************************
MD| Step number 27532
MD| Time [fs] 13766.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.924507 22.768270
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005095581E+04 -0.380000023709E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00236846 -3794.8360972150 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137274 -3797.8289751242 -2.99E+00
3 OT DIIS 0.15E+00 1.4 0.00053942 -3799.4733606005 -1.64E+00
4 OT DIIS 0.15E+00 1.4 0.00030270 -3799.8083427185 -3.35E-01
5 OT DIIS 0.15E+00 1.4 0.00017386 -3799.9494628610 -1.41E-01
6 OT DIIS 0.15E+00 1.4 0.00009083 -3800.0057747191 -5.63E-02
7 OT DIIS 0.15E+00 1.4 0.00005008 -3800.0204146532 -1.46E-02
8 OT DIIS 0.15E+00 1.4 0.00002626 -3800.0249904081 -4.58E-03
9 OT DIIS 0.15E+00 1.4 0.00001360 -3800.0262751010 -1.28E-03
10 OT DIIS 0.15E+00 1.4 0.00000847 -3800.0265715109 -2.96E-04
11 OT DIIS 0.15E+00 1.4 0.00000451 -3800.0267075322 -1.36E-04
12 OT DIIS 0.15E+00 1.4 0.00000305 -3800.0267383982 -3.09E-05
13 OT DIIS 0.15E+00 1.4 0.00000165 -3800.0267562667 -1.79E-05
14 OT DIIS 0.15E+00 1.4 0.00000110 -3800.0267604431 -4.18E-06
15 OT DIIS 0.15E+00 1.4 0.00000082 -3800.0267620985 -1.66E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999990 0.0000000010
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000004
Total charge density g-space grids: 0.0000000004
Overlap energy of the core charge distribution: 0.00001265768879
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.28351142871452
Hartree energy: 4107.40191263017550
Exchange-correlation energy: -928.23811443308580
Total energy: -3800.02676209848505
outer SCF iter = 1 RMS gradient = 0.82E-06 energy = -3800.0267620985
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.026762098485051
MD| ***************************************************************************
MD| Step number 27540
MD| Time [fs] 13770.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.681273 22.768406
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002676210E+04 -0.380000024105E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00233532 -3794.9824188408 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00135425 -3797.8925654899 -2.91E+00
3 OT DIIS 0.15E+00 1.4 0.00053277 -3799.4938673105 -1.60E+00
4 OT DIIS 0.15E+00 1.4 0.00030065 -3799.8198828715 -3.26E-01
5 OT DIIS 0.15E+00 1.4 0.00017248 -3799.9591437688 -1.39E-01
6 OT DIIS 0.15E+00 1.4 0.00008934 -3800.0148030653 -5.57E-02
7 OT DIIS 0.15E+00 1.4 0.00004965 -3800.0288357240 -1.40E-02
8 OT DIIS 0.15E+00 1.4 0.00002636 -3800.0333344302 -4.50E-03
9 OT DIIS 0.15E+00 1.4 0.00001385 -3800.0346472994 -1.31E-03
10 OT DIIS 0.15E+00 1.4 0.00000885 -3800.0349573619 -3.10E-04
11 OT DIIS 0.15E+00 1.4 0.00000490 -3800.0351103383 -1.53E-04
12 OT DIIS 0.15E+00 1.4 0.00000342 -3800.0351484835 -3.81E-05
13 OT DIIS 0.15E+00 1.4 0.00000205 -3800.0351725210 -2.40E-05
14 OT DIIS 0.15E+00 1.4 0.00000149 -3800.0351796936 -7.17E-06
15 OT DIIS 0.15E+00 1.4 0.00000115 -3800.0351833599 -3.67E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1779.9999999731 0.0000000269
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000262
Total charge density g-space grids: 0.0000000262
Overlap energy of the core charge distribution: 0.00001101347340
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.31074164566962
Hartree energy: 4107.38634353745874
Exchange-correlation energy: -928.25819517449543
Total energy: -3800.03518335987201
outer SCF iter = 1 RMS gradient = 0.12E-05 energy = -3800.0351833599
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000083 -3800.0351863257 -2.97E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1779.9999999731 0.0000000269
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000262
Total charge density g-space grids: 0.0000000262
Overlap energy of the core charge distribution: 0.00001101347340
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.31087082970544
Hartree energy: 4107.38626083719464
Exchange-correlation energy: -928.25824462404717
Total energy: -3800.03518632565147
outer SCF iter = 2 RMS gradient = 0.83E-06 energy = -3800.0351863257
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.035186325651466
MD| ***************************************************************************
MD| Step number 27548
MD| Time [fs] 13774.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.282548 22.768780
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003518633E+04 -0.380000024624E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00234365 -3794.9735422838 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00135364 -3797.9009527853 -2.93E+00
3 OT DIIS 0.15E+00 1.4 0.00053060 -3799.4918996510 -1.59E+00
4 OT DIIS 0.15E+00 1.4 0.00029970 -3799.8144619973 -3.23E-01
5 OT DIIS 0.15E+00 1.4 0.00017342 -3799.9518955275 -1.37E-01
6 OT DIIS 0.15E+00 1.4 0.00009007 -3800.0079499202 -5.61E-02
7 OT DIIS 0.15E+00 1.4 0.00004991 -3800.0221954785 -1.42E-02
8 OT DIIS 0.15E+00 1.4 0.00002649 -3800.0267236546 -4.53E-03
9 OT DIIS 0.15E+00 1.4 0.00001378 -3800.0280433358 -1.32E-03
10 OT DIIS 0.15E+00 1.4 0.00000875 -3800.0283454047 -3.02E-04
11 OT DIIS 0.15E+00 1.4 0.00000478 -3800.0284897486 -1.44E-04
12 OT DIIS 0.15E+00 1.4 0.00000268 -3800.0285329021 -4.32E-05
13 OT DIIS 0.15E+00 1.4 0.00000174 -3800.0285444255 -1.15E-05
14 OT DIIS 0.15E+00 1.4 0.00000118 -3800.0285488450 -4.42E-06
15 OT DIIS 0.15E+00 1.4 0.00000085 -3800.0285508561 -2.01E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000377 -0.0000000377
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000384
Total charge density g-space grids: -0.0000000384
Overlap energy of the core charge distribution: 0.00001434067615
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.81402971690204
Hartree energy: 4107.04219402923809
Exchange-correlation energy: -928.41070456091120
Total energy: -3800.02855085607325
outer SCF iter = 1 RMS gradient = 0.85E-06 energy = -3800.0285508561
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.028550856073252
MD| ***************************************************************************
MD| Step number 27556
MD| Time [fs] 13778.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.609425 22.768905
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002855086E+04 -0.380000025045E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00239477 -3794.7502091382 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138325 -3797.8061015683 -3.06E+00
3 OT DIIS 0.15E+00 1.4 0.00054214 -3799.4680012317 -1.66E+00
4 OT DIIS 0.15E+00 1.4 0.00030441 -3799.8042614959 -3.36E-01
5 OT DIIS 0.15E+00 1.4 0.00017623 -3799.9452510481 -1.41E-01
6 OT DIIS 0.15E+00 1.4 0.00009156 -3800.0031148912 -5.79E-02
7 OT DIIS 0.15E+00 1.4 0.00005078 -3800.0179264240 -1.48E-02
8 OT DIIS 0.15E+00 1.4 0.00002685 -3800.0226525191 -4.73E-03
9 OT DIIS 0.15E+00 1.4 0.00001390 -3800.0240166276 -1.36E-03
10 OT DIIS 0.15E+00 1.4 0.00000884 -3800.0243227434 -3.06E-04
11 OT DIIS 0.15E+00 1.4 0.00000478 -3800.0244722934 -1.50E-04
12 OT DIIS 0.15E+00 1.4 0.00000313 -3800.0245095767 -3.73E-05
13 OT DIIS 0.15E+00 1.4 0.00000181 -3800.0245275203 -1.79E-05
14 OT DIIS 0.15E+00 1.4 0.00000124 -3800.0245323913 -4.87E-06
15 OT DIIS 0.15E+00 1.4 0.00000093 -3800.0245344968 -2.11E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000095 -0.0000000095
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000102
Total charge density g-space grids: -0.0000000102
Overlap energy of the core charge distribution: 0.00001290020171
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.51340108231898
Hartree energy: 4107.24173803931444
Exchange-correlation energy: -928.30560213663875
Total energy: -3800.02453449678205
outer SCF iter = 1 RMS gradient = 0.93E-06 energy = -3800.0245344968
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.024534496782053
MD| ***************************************************************************
MD| Step number 27564
MD| Time [fs] 13782.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.634740 22.769033
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002453450E+04 -0.380000025406E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00245021 -3794.5396486954 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141655 -3797.7400068920 -3.20E+00
3 OT DIIS 0.15E+00 1.4 0.00055785 -3799.4845379261 -1.74E+00
4 OT DIIS 0.15E+00 1.4 0.00031134 -3799.8424397858 -3.58E-01
5 OT DIIS 0.15E+00 1.4 0.00018135 -3799.9882677715 -1.46E-01
6 OT DIIS 0.15E+00 1.4 0.00009528 -3800.0486375270 -6.04E-02
7 OT DIIS 0.15E+00 1.4 0.00005247 -3800.0646885500 -1.61E-02
8 OT DIIS 0.15E+00 1.4 0.00002735 -3800.0697317915 -5.04E-03
9 OT DIIS 0.15E+00 1.4 0.00001404 -3800.0711351486 -1.40E-03
10 OT DIIS 0.15E+00 1.4 0.00000894 -3800.0714414285 -3.06E-04
11 OT DIIS 0.15E+00 1.4 0.00000482 -3800.0715912564 -1.50E-04
12 OT DIIS 0.15E+00 1.4 0.00000280 -3800.0716330540 -4.18E-05
13 OT DIIS 0.15E+00 1.4 0.00000174 -3800.0716457004 -1.26E-05
14 OT DIIS 0.15E+00 1.4 0.00000113 -3800.0716500452 -4.34E-06
15 OT DIIS 0.15E+00 1.4 0.00000083 -3800.0716516094 -1.56E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999751 0.0000000249
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000243
Total charge density g-space grids: 0.0000000243
Overlap energy of the core charge distribution: 0.00001123866868
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.49147803643064
Hartree energy: 4107.21012187876113
Exchange-correlation energy: -928.29917838130427
Total energy: -3800.07165160942259
outer SCF iter = 1 RMS gradient = 0.83E-06 energy = -3800.0716516094
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.071651609422588
MD| ***************************************************************************
MD| Step number 27572
MD| Time [fs] 13786.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.473991 22.769138
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380007165161E+04 -0.380000026464E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00245165 -3794.5321940212 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141597 -3797.7340705533 -3.20E+00
3 OT DIIS 0.15E+00 1.4 0.00055962 -3799.4763792000 -1.74E+00
4 OT DIIS 0.15E+00 1.4 0.00031381 -3799.8363181776 -3.60E-01
5 OT DIIS 0.15E+00 1.4 0.00018085 -3799.9867656661 -1.50E-01
6 OT DIIS 0.15E+00 1.4 0.00009404 -3800.0475864109 -6.08E-02
7 OT DIIS 0.15E+00 1.4 0.00005205 -3800.0632081523 -1.56E-02
8 OT DIIS 0.15E+00 1.4 0.00002733 -3800.0681781404 -4.97E-03
9 OT DIIS 0.15E+00 1.4 0.00001415 -3800.0695829118 -1.40E-03
10 OT DIIS 0.15E+00 1.4 0.00000892 -3800.0699011513 -3.18E-04
11 OT DIIS 0.15E+00 1.4 0.00000478 -3800.0700523691 -1.51E-04
12 OT DIIS 0.15E+00 1.4 0.00000317 -3800.0700884150 -3.60E-05
13 OT DIIS 0.15E+00 1.4 0.00000178 -3800.0701072578 -1.88E-05
14 OT DIIS 0.15E+00 1.4 0.00000122 -3800.0701119023 -4.64E-06
15 OT DIIS 0.15E+00 1.4 0.00000091 -3800.0701139610 -2.06E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000849 -0.0000000849
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000855
Total charge density g-space grids: -0.0000000855
Overlap energy of the core charge distribution: 0.00001402492178
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.99685782047254
Hartree energy: 4106.85633171974951
Exchange-correlation energy: -928.44923314413836
Total energy: -3800.07011396097323
outer SCF iter = 1 RMS gradient = 0.91E-06 energy = -3800.0701139610
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.070113960973231
MD| ***************************************************************************
MD| Step number 27580
MD| Time [fs] 13790.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.816970 22.769293
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380007011396E+04 -0.380000027498E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00236263 -3794.8959806949 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00136609 -3797.8708121141 -2.97E+00
3 OT DIIS 0.15E+00 1.4 0.00054044 -3799.4947721432 -1.62E+00
4 OT DIIS 0.15E+00 1.4 0.00030194 -3799.8314736860 -3.37E-01
5 OT DIIS 0.15E+00 1.4 0.00017266 -3799.9718363291 -1.40E-01
6 OT DIIS 0.15E+00 1.4 0.00009113 -3800.0266385472 -5.48E-02
7 OT DIIS 0.15E+00 1.4 0.00005120 -3800.0412052719 -1.46E-02
8 OT DIIS 0.15E+00 1.4 0.00002697 -3800.0460170750 -4.81E-03
9 OT DIIS 0.15E+00 1.4 0.00001392 -3800.0473894191 -1.37E-03
10 OT DIIS 0.15E+00 1.4 0.00000884 -3800.0476957211 -3.06E-04
11 OT DIIS 0.15E+00 1.4 0.00000478 -3800.0478442773 -1.49E-04
12 OT DIIS 0.15E+00 1.4 0.00000305 -3800.0478828546 -3.86E-05
13 OT DIIS 0.15E+00 1.4 0.00000195 -3800.0478985373 -1.57E-05
14 OT DIIS 0.15E+00 1.4 0.00000127 -3800.0479047306 -6.19E-06
15 OT DIIS 0.15E+00 1.4 0.00000096 -3800.0479069330 -2.20E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999757 0.0000000243
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000237
Total charge density g-space grids: 0.0000000237
Overlap energy of the core charge distribution: 0.00001368471001
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.86272339952939
Hartree energy: 4107.68267601426669
Exchange-correlation energy: -928.11923564953986
Total energy: -3800.04790693301175
outer SCF iter = 1 RMS gradient = 0.96E-06 energy = -3800.0479069330
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.047906933011745
MD| ***************************************************************************
MD| Step number 27588
MD| Time [fs] 13794.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.425962 22.769390
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004790693E+04 -0.380000028203E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00227262 -3795.2568622255 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00131540 -3798.0110684138 -2.75E+00
3 OT DIIS 0.15E+00 1.4 0.00051952 -3799.5183798825 -1.51E+00
4 OT DIIS 0.15E+00 1.4 0.00029022 -3799.8296362929 -3.11E-01
5 OT DIIS 0.15E+00 1.4 0.00016829 -3799.9572342931 -1.28E-01
6 OT DIIS 0.15E+00 1.4 0.00008772 -3800.0097075048 -5.25E-02
7 OT DIIS 0.15E+00 1.4 0.00004829 -3800.0232915257 -1.36E-02
8 OT DIIS 0.15E+00 1.4 0.00002535 -3800.0275546649 -4.26E-03
9 OT DIIS 0.15E+00 1.4 0.00001307 -3800.0287632185 -1.21E-03
10 OT DIIS 0.15E+00 1.4 0.00000838 -3800.0290295364 -2.66E-04
11 OT DIIS 0.15E+00 1.4 0.00000458 -3800.0291624485 -1.33E-04
12 OT DIIS 0.15E+00 1.4 0.00000276 -3800.0292001639 -3.77E-05
13 OT DIIS 0.15E+00 1.4 0.00000175 -3800.0292130659 -1.29E-05
14 OT DIIS 0.15E+00 1.4 0.00000122 -3800.0292176210 -4.56E-06
15 OT DIIS 0.15E+00 1.4 0.00000091 -3800.0292197323 -2.11E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999925 0.0000000075
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000069
Total charge density g-space grids: 0.0000000069
Overlap energy of the core charge distribution: 0.00001254240407
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.12262365694687
Hartree energy: 4106.80420639247131
Exchange-correlation energy: -928.48197794216730
Total energy: -3800.02921973232196
outer SCF iter = 1 RMS gradient = 0.91E-06 energy = -3800.0292197323
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.029219732321963
MD| ***************************************************************************
MD| Step number 27596
MD| Time [fs] 13798.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.355807 22.769477
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002921973E+04 -0.380000028630E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00229553 -3795.1419338968 -3.80E+03
2 OT DIIS 0.15E+00 1.3 0.00133008 -3797.9530580042 -2.81E+00
3 OT DIIS 0.15E+00 1.4 0.00052383 -3799.4958093745 -1.54E+00
4 OT DIIS 0.15E+00 1.4 0.00029382 -3799.8118500289 -3.16E-01
5 OT DIIS 0.15E+00 1.4 0.00016848 -3799.9447940782 -1.33E-01
6 OT DIIS 0.15E+00 1.4 0.00008784 -3799.9974897982 -5.27E-02
7 OT DIIS 0.15E+00 1.4 0.00004881 -3800.0110708402 -1.36E-02
8 OT DIIS 0.15E+00 1.4 0.00002590 -3800.0154061026 -4.34E-03
9 OT DIIS 0.15E+00 1.4 0.00001353 -3800.0166642773 -1.26E-03
10 OT DIIS 0.15E+00 1.4 0.00000856 -3800.0169576776 -2.93E-04
11 OT DIIS 0.15E+00 1.4 0.00000464 -3800.0170984023 -1.41E-04
12 OT DIIS 0.15E+00 1.4 0.00000305 -3800.0171338260 -3.54E-05
13 OT DIIS 0.15E+00 1.4 0.00000189 -3800.0171502555 -1.64E-05
14 OT DIIS 0.15E+00 1.4 0.00000127 -3800.0171559690 -5.71E-06
15 OT DIIS 0.15E+00 1.4 0.00000096 -3800.0171582823 -2.31E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999622 0.0000000378
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000372
Total charge density g-space grids: 0.0000000372
Overlap energy of the core charge distribution: 0.00001127789246
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.70900373233508
Hartree energy: 4107.09599565227472
Exchange-correlation energy: -928.34808456280905
Total energy: -3800.01715828228498
outer SCF iter = 1 RMS gradient = 0.96E-06 energy = -3800.0171582823
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.017158282284981
MD| ***************************************************************************
MD| Step number 27604
MD| Time [fs] 13802.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.698751 22.769614
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001715828E+04 -0.380000028879E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00240233 -3794.7053905622 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139164 -3797.7847443986 -3.08E+00
3 OT DIIS 0.15E+00 1.4 0.00054585 -3799.4728077169 -1.69E+00
4 OT DIIS 0.15E+00 1.4 0.00030702 -3799.8152501212 -3.42E-01
5 OT DIIS 0.15E+00 1.4 0.00017854 -3799.9583464898 -1.43E-01
6 OT DIIS 0.15E+00 1.4 0.00009355 -3800.0175273166 -5.92E-02
7 OT DIIS 0.15E+00 1.4 0.00005178 -3800.0330329266 -1.55E-02
8 OT DIIS 0.15E+00 1.4 0.00002715 -3800.0379696095 -4.94E-03
9 OT DIIS 0.15E+00 1.4 0.00001396 -3800.0393612319 -1.39E-03
10 OT DIIS 0.15E+00 1.4 0.00000890 -3800.0396658995 -3.05E-04
11 OT DIIS 0.15E+00 1.4 0.00000476 -3800.0398155648 -1.50E-04
12 OT DIIS 0.15E+00 1.4 0.00000285 -3800.0398553120 -3.97E-05
13 OT DIIS 0.15E+00 1.4 0.00000174 -3800.0398686428 -1.33E-05
14 OT DIIS 0.15E+00 1.4 0.00000116 -3800.0398728704 -4.23E-06
15 OT DIIS 0.15E+00 1.4 0.00000084 -3800.0398745572 -1.69E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000618 -0.0000000618
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000624
Total charge density g-space grids: -0.0000000624
Overlap energy of the core charge distribution: 0.00001052592452
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.80463904476073
Hartree energy: 4107.71592368607162
Exchange-correlation energy: -928.08636343196440
Total energy: -3800.03987455718607
outer SCF iter = 1 RMS gradient = 0.84E-06 energy = -3800.0398745572
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.039874557186067
MD| ***************************************************************************
MD| Step number 27612
MD| Time [fs] 13806.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.245505 22.769832
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003987456E+04 -0.380000029463E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00245436 -3794.4874719153 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142133 -3797.7005953780 -3.21E+00
3 OT DIIS 0.15E+00 1.4 0.00055695 -3799.4611768005 -1.76E+00
4 OT DIIS 0.15E+00 1.4 0.00031384 -3799.8168596354 -3.56E-01
5 OT DIIS 0.15E+00 1.4 0.00018010 -3799.9684477806 -1.52E-01
6 OT DIIS 0.15E+00 1.4 0.00009395 -3800.0288895897 -6.04E-02
7 OT DIIS 0.15E+00 1.4 0.00005260 -3800.0444308434 -1.55E-02
8 OT DIIS 0.15E+00 1.4 0.00002798 -3800.0495036010 -5.07E-03
9 OT DIIS 0.15E+00 1.4 0.00001453 -3800.0509823102 -1.48E-03
10 OT DIIS 0.15E+00 1.4 0.00000901 -3800.0513261609 -3.44E-04
11 OT DIIS 0.15E+00 1.4 0.00000478 -3800.0514805447 -1.54E-04
12 OT DIIS 0.15E+00 1.4 0.00000320 -3800.0515157728 -3.52E-05
13 OT DIIS 0.15E+00 1.4 0.00000182 -3800.0515344928 -1.87E-05
14 OT DIIS 0.15E+00 1.4 0.00000122 -3800.0515394608 -4.97E-06
15 OT DIIS 0.15E+00 1.4 0.00000089 -3800.0515414967 -2.04E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999679 0.0000000321
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000315
Total charge density g-space grids: 0.0000000315
Overlap energy of the core charge distribution: 0.00001397073865
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.39771537642855
Hartree energy: 4106.58330859647049
Exchange-correlation energy: -928.55849505839353
Total energy: -3800.05154149673399
outer SCF iter = 1 RMS gradient = 0.89E-06 energy = -3800.0515414967
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.051541496733989
MD| ***************************************************************************
MD| Step number 27620
MD| Time [fs] 13810.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.360044 22.769918
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005154150E+04 -0.380000030217E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00245993 -3794.4830758256 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141977 -3797.7066142668 -3.22E+00
3 OT DIIS 0.15E+00 1.4 0.00055606 -3799.4554198912 -1.75E+00
4 OT DIIS 0.15E+00 1.5 0.00031223 -3799.8091564297 -3.54E-01
5 OT DIIS 0.15E+00 1.4 0.00017960 -3799.9585400999 -1.49E-01
6 OT DIIS 0.15E+00 1.4 0.00009376 -3800.0183583605 -5.98E-02
7 OT DIIS 0.15E+00 1.4 0.00005205 -3800.0338536302 -1.55E-02
8 OT DIIS 0.15E+00 1.4 0.00002755 -3800.0388010358 -4.95E-03
9 OT DIIS 0.15E+00 1.4 0.00001430 -3800.0402332920 -1.43E-03
10 OT DIIS 0.15E+00 1.4 0.00000908 -3800.0405582434 -3.25E-04
11 OT DIIS 0.15E+00 1.4 0.00000489 -3800.0407155935 -1.57E-04
12 OT DIIS 0.15E+00 1.4 0.00000306 -3800.0407563480 -4.08E-05
13 OT DIIS 0.15E+00 1.4 0.00000187 -3800.0407720750 -1.57E-05
14 OT DIIS 0.15E+00 1.4 0.00000123 -3800.0407772794 -5.20E-06
15 OT DIIS 0.15E+00 1.4 0.00000090 -3800.0407792344 -1.95E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998018 0.0000001982
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001975
Total charge density g-space grids: 0.0000001975
Overlap energy of the core charge distribution: 0.00001155791090
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.69344320938899
Hartree energy: 4107.83039417789223
Exchange-correlation energy: -928.09054379762824
Total energy: -3800.04077923441309
outer SCF iter = 1 RMS gradient = 0.90E-06 energy = -3800.0407792344
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.040779234413094
MD| ***************************************************************************
MD| Step number 27628
MD| Time [fs] 13814.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.359977 22.770005
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004077923E+04 -0.380000030812E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00245479 -3794.5239547969 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141657 -3797.7335954442 -3.21E+00
3 OT DIIS 0.15E+00 1.4 0.00055687 -3799.4745429037 -1.74E+00
4 OT DIIS 0.15E+00 1.4 0.00031159 -3799.8293189011 -3.55E-01
5 OT DIIS 0.15E+00 1.4 0.00018204 -3799.9750023992 -1.46E-01
6 OT DIIS 0.15E+00 1.4 0.00009462 -3800.0365514189 -6.15E-02
7 OT DIIS 0.15E+00 1.4 0.00005204 -3800.0524214087 -1.59E-02
8 OT DIIS 0.15E+00 1.4 0.00002759 -3800.0573650494 -4.94E-03
9 OT DIIS 0.15E+00 1.4 0.00001445 -3800.0588011715 -1.44E-03
10 OT DIIS 0.15E+00 1.4 0.00000925 -3800.0591344645 -3.33E-04
11 OT DIIS 0.15E+00 1.4 0.00000513 -3800.0592990476 -1.65E-04
12 OT DIIS 0.15E+00 1.4 0.00000335 -3800.0593446805 -4.56E-05
13 OT DIIS 0.15E+00 1.4 0.00000212 -3800.0593653058 -2.06E-05
14 OT DIIS 0.15E+00 1.4 0.00000152 -3800.0593724433 -7.14E-06
15 OT DIIS 0.15E+00 1.4 0.00000116 -3800.0593759908 -3.55E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1779.9999998324 0.0000001676
Core density on regular grids: 1779.9999999993 -0.0000000007
Total charge density on r-space grids: 0.0000001669
Total charge density g-space grids: 0.0000001669
Overlap energy of the core charge distribution: 0.00001076951380
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.28144055590565
Hartree energy: 4107.40031306008314
Exchange-correlation energy: -928.26705599435127
Total energy: -3800.05937599082654
outer SCF iter = 1 RMS gradient = 0.12E-05 energy = -3800.0593759908
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000082 -3800.0593787455 -2.75E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1779.9999998324 0.0000001676
Core density on regular grids: 1779.9999999993 -0.0000000007
Total charge density on r-space grids: 0.0000001669
Total charge density g-space grids: 0.0000001669
Overlap energy of the core charge distribution: 0.00001076951380
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.28242718579759
Hartree energy: 4107.39951147165266
Exchange-correlation energy: -928.26724379050756
Total energy: -3800.05937874552183
outer SCF iter = 2 RMS gradient = 0.82E-06 energy = -3800.0593787455
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.059378745521826
MD| ***************************************************************************
MD| Step number 27636
MD| Time [fs] 13818.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.606324 22.770422
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005937875E+04 -0.380000031680E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00241976 -3794.6679917744 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139898 -3797.7889309611 -3.12E+00
3 OT DIIS 0.15E+00 1.4 0.00055219 -3799.4907286971 -1.70E+00
4 OT DIIS 0.15E+00 1.4 0.00030894 -3799.8417358815 -3.51E-01
5 OT DIIS 0.15E+00 1.4 0.00017819 -3799.9876789263 -1.46E-01
6 OT DIIS 0.15E+00 1.4 0.00009400 -3800.0460713806 -5.84E-02
7 OT DIIS 0.15E+00 1.4 0.00005258 -3800.0615801111 -1.55E-02
8 OT DIIS 0.15E+00 1.4 0.00002794 -3800.0666024139 -5.02E-03
9 OT DIIS 0.15E+00 1.4 0.00001465 -3800.0680551732 -1.45E-03
10 OT DIIS 0.15E+00 1.4 0.00000910 -3800.0684035698 -3.48E-04
11 OT DIIS 0.15E+00 1.4 0.00000497 -3800.0685594747 -1.56E-04
12 OT DIIS 0.15E+00 1.4 0.00000294 -3800.0686043723 -4.49E-05
13 OT DIIS 0.15E+00 1.4 0.00000198 -3800.0686175124 -1.31E-05
14 OT DIIS 0.15E+00 1.4 0.00000121 -3800.0686240945 -6.58E-06
15 OT DIIS 0.15E+00 1.4 0.00000087 -3800.0686261813 -2.09E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998974 0.0000001026
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001020
Total charge density g-space grids: 0.0000001020
Overlap energy of the core charge distribution: 0.00001421148197
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.70445645722521
Hartree energy: 4107.07629116584849
Exchange-correlation energy: -928.37530363386486
Total energy: -3800.06862618128707
outer SCF iter = 1 RMS gradient = 0.87E-06 energy = -3800.0686261813
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.068626181287073
MD| ***************************************************************************
MD| Step number 27644
MD| Time [fs] 13822.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.273548 22.770496
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380006862618E+04 -0.380000032682E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00234597 -3794.9798101937 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00135858 -3797.9158970296 -2.94E+00
3 OT DIIS 0.15E+00 1.4 0.00053473 -3799.5243491949 -1.61E+00
4 OT DIIS 0.15E+00 1.4 0.00030112 -3799.8533803140 -3.29E-01
5 OT DIIS 0.15E+00 1.4 0.00017657 -3799.9899199161 -1.37E-01
6 OT DIIS 0.15E+00 1.4 0.00009146 -3800.0481995562 -5.83E-02
7 OT DIIS 0.15E+00 1.4 0.00005007 -3800.0630418698 -1.48E-02
8 OT DIIS 0.15E+00 1.4 0.00002630 -3800.0676301077 -4.59E-03
9 OT DIIS 0.15E+00 1.4 0.00001352 -3800.0689346589 -1.30E-03
10 OT DIIS 0.15E+00 1.4 0.00000865 -3800.0692192969 -2.85E-04
11 OT DIIS 0.15E+00 1.4 0.00000467 -3800.0693603514 -1.41E-04
12 OT DIIS 0.15E+00 1.4 0.00000279 -3800.0693990215 -3.87E-05
13 OT DIIS 0.15E+00 1.4 0.00000167 -3800.0694122174 -1.32E-05
14 OT DIIS 0.15E+00 1.4 0.00000115 -3800.0694160690 -3.85E-06
15 OT DIIS 0.15E+00 1.4 0.00000083 -3800.0694178216 -1.75E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000374 -0.0000000374
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000380
Total charge density g-space grids: -0.0000000380
Overlap energy of the core charge distribution: 0.00001519255297
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.06561691294610
Hartree energy: 4107.50493306335193
Exchange-correlation energy: -928.16589860845227
Total energy: -3800.06941782157992
outer SCF iter = 1 RMS gradient = 0.83E-06 energy = -3800.0694178216
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.069417821579918
MD| ***************************************************************************
MD| Step number 27652
MD| Time [fs] 13826.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.427351 22.770592
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380006941782E+04 -0.380000033694E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00230843 -3795.1277122275 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00133929 -3797.9718872244 -2.84E+00
3 OT DIIS 0.15E+00 1.4 0.00052664 -3799.5389737601 -1.57E+00
4 OT DIIS 0.15E+00 1.4 0.00029625 -3799.8584629870 -3.19E-01
5 OT DIIS 0.15E+00 1.4 0.00016862 -3799.9948697588 -1.36E-01
6 OT DIIS 0.15E+00 1.4 0.00008775 -3800.0478609557 -5.30E-02
7 OT DIIS 0.15E+00 1.4 0.00004938 -3800.0613145414 -1.35E-02
8 OT DIIS 0.15E+00 1.4 0.00002647 -3800.0657439185 -4.43E-03
9 OT DIIS 0.15E+00 1.4 0.00001390 -3800.0670570554 -1.31E-03
10 OT DIIS 0.15E+00 1.4 0.00000850 -3800.0673780513 -3.21E-04
11 OT DIIS 0.15E+00 1.4 0.00000448 -3800.0675164699 -1.38E-04
12 OT DIIS 0.15E+00 1.4 0.00000299 -3800.0675471741 -3.07E-05
13 OT DIIS 0.15E+00 1.4 0.00000177 -3800.0675626557 -1.55E-05
14 OT DIIS 0.15E+00 1.4 0.00000113 -3800.0675674578 -4.80E-06
15 OT DIIS 0.15E+00 1.4 0.00000081 -3800.0675692056 -1.75E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999502 0.0000000498
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000492
Total charge density g-space grids: 0.0000000492
Overlap energy of the core charge distribution: 0.00001329749690
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.83554424012755
Hartree energy: 4106.96594494919555
Exchange-correlation energy: -928.39498731046717
Total energy: -3800.06756920562520
outer SCF iter = 1 RMS gradient = 0.81E-06 energy = -3800.0675692056
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.067569205625205
MD| ***************************************************************************
MD| Step number 27660
MD| Time [fs] 13830.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.599496 22.770713
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380006756921E+04 -0.380000034678E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00235196 -3794.9357184613 -3.79E+03
2 OT DIIS 0.15E+00 1.3 0.00135913 -3797.8835598727 -2.95E+00
3 OT DIIS 0.15E+00 1.4 0.00053576 -3799.4890942845 -1.61E+00
4 OT DIIS 0.15E+00 1.4 0.00030000 -3799.8190029071 -3.30E-01
5 OT DIIS 0.15E+00 1.4 0.00017301 -3799.9566534731 -1.38E-01
6 OT DIIS 0.15E+00 1.4 0.00009010 -3800.0123097709 -5.57E-02
7 OT DIIS 0.15E+00 1.4 0.00004969 -3800.0266458504 -1.43E-02
8 OT DIIS 0.15E+00 1.4 0.00002618 -3800.0311419813 -4.50E-03
9 OT DIIS 0.15E+00 1.4 0.00001359 -3800.0324241690 -1.28E-03
10 OT DIIS 0.15E+00 1.4 0.00000863 -3800.0327151647 -2.91E-04
11 OT DIIS 0.15E+00 1.4 0.00000464 -3800.0328566166 -1.41E-04
12 OT DIIS 0.15E+00 1.4 0.00000285 -3800.0328935190 -3.69E-05
13 OT DIIS 0.15E+00 1.4 0.00000175 -3800.0329070162 -1.35E-05
14 OT DIIS 0.15E+00 1.4 0.00000115 -3800.0329114107 -4.39E-06
15 OT DIIS 0.15E+00 1.4 0.00000083 -3800.0329130823 -1.67E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000292 -0.0000000292
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000298
Total charge density g-space grids: -0.0000000298
Overlap energy of the core charge distribution: 0.00001186046313
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.79644559080180
Hartree energy: 4107.04226371174991
Exchange-correlation energy: -928.39754986330354
Total energy: -3800.03291308226562
outer SCF iter = 1 RMS gradient = 0.83E-06 energy = -3800.0329130823
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.032913082265623
MD| ***************************************************************************
MD| Step number 27668
MD| Time [fs] 13834.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.065518 22.770902
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003291308E+04 -0.380000035154E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00242497 -3794.6147506882 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139526 -3797.7429099240 -3.13E+00
3 OT DIIS 0.15E+00 1.4 0.00055114 -3799.4263385386 -1.68E+00
4 OT DIIS 0.15E+00 1.4 0.00030833 -3799.7738797675 -3.48E-01
5 OT DIIS 0.15E+00 1.4 0.00018186 -3799.9155193805 -1.42E-01
6 OT DIIS 0.15E+00 1.4 0.00009496 -3799.9770043406 -6.15E-02
7 OT DIIS 0.15E+00 1.4 0.00005205 -3799.9931229819 -1.61E-02
8 OT DIIS 0.15E+00 1.4 0.00002732 -3799.9981043528 -4.98E-03
9 OT DIIS 0.15E+00 1.4 0.00001417 -3799.9995089493 -1.40E-03
10 OT DIIS 0.15E+00 1.4 0.00000909 -3799.9998249699 -3.16E-04
11 OT DIIS 0.15E+00 1.4 0.00000504 -3799.9999824631 -1.57E-04
12 OT DIIS 0.15E+00 1.4 0.00000323 -3800.0000268010 -4.43E-05
13 OT DIIS 0.15E+00 1.4 0.00000200 -3800.0000460148 -1.92E-05
14 OT DIIS 0.15E+00 1.4 0.00000144 -3800.0000521216 -6.11E-06
15 OT DIIS 0.15E+00 1.4 0.00000109 -3800.0000552542 -3.13E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000003094 -0.0000003094
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000003100
Total charge density g-space grids: -0.0000003100
Overlap energy of the core charge distribution: 0.00001214878953
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.56216508377929
Hartree energy: 4107.23713119647618
Exchange-correlation energy: -928.32527930130470
Total energy: -3800.00005525423740
outer SCF iter = 1 RMS gradient = 0.11E-05 energy = -3800.0000552542
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000077 -3800.0000576103 -2.36E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000003094 -0.0000003094
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000003100
Total charge density g-space grids: -0.0000003100
Overlap energy of the core charge distribution: 0.00001214878953
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.56262245928792
Hartree energy: 4107.23676677987623
Exchange-correlation energy: -928.32537461628306
Total energy: -3800.00005761030707
outer SCF iter = 2 RMS gradient = 0.77E-06 energy = -3800.0000576103
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.000057610307067
MD| ***************************************************************************
MD| Step number 27676
MD| Time [fs] 13838.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.089713 22.771241
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000005761E+04 -0.380000035150E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00248008 -3794.3713916554 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142968 -3797.6457285623 -3.27E+00
3 OT DIIS 0.15E+00 1.4 0.00056487 -3799.4171576917 -1.77E+00
4 OT DIIS 0.15E+00 1.4 0.00031511 -3799.7836654887 -3.67E-01
5 OT DIIS 0.15E+00 1.4 0.00018366 -3799.9334025404 -1.50E-01
6 OT DIIS 0.15E+00 1.4 0.00009648 -3799.9956772138 -6.23E-02
7 OT DIIS 0.15E+00 1.4 0.00005317 -3800.0122209932 -1.65E-02
8 OT DIIS 0.15E+00 1.4 0.00002785 -3800.0174083420 -5.19E-03
9 OT DIIS 0.15E+00 1.4 0.00001448 -3800.0188665605 -1.46E-03
10 OT DIIS 0.15E+00 1.4 0.00000929 -3800.0191960010 -3.29E-04
11 OT DIIS 0.15E+00 1.4 0.00000513 -3800.0193615510 -1.66E-04
12 OT DIIS 0.15E+00 1.4 0.00000329 -3800.0194075140 -4.60E-05
13 OT DIIS 0.15E+00 1.4 0.00000210 -3800.0194268886 -1.94E-05
14 OT DIIS 0.15E+00 1.4 0.00000147 -3800.0194340977 -7.21E-06
15 OT DIIS 0.15E+00 1.4 0.00000113 -3800.0194372255 -3.13E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000002066 -0.0000002066
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000002072
Total charge density g-space grids: -0.0000002072
Overlap energy of the core charge distribution: 0.00001465467850
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.96723548468981
Hartree energy: 4106.91876026247974
Exchange-correlation energy: -928.43136324541183
Total energy: -3800.01943722554142
outer SCF iter = 1 RMS gradient = 0.11E-05 energy = -3800.0194372255
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.1 0.00000079 -3800.0194398744 -2.65E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000002066 -0.0000002066
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000002072
Total charge density g-space grids: -0.0000002072
Overlap energy of the core charge distribution: 0.00001465467850
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.96765579790463
Hartree energy: 4106.91840775912351
Exchange-correlation energy: -928.43143370416146
Total energy: -3800.01943987443246
outer SCF iter = 2 RMS gradient = 0.79E-06 energy = -3800.0194398744
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.019439874432464
MD| ***************************************************************************
MD| Step number 27684
MD| Time [fs] 13842.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.724216 22.771672
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001943987E+04 -0.380000035428E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00250385 -3794.2712127290 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00144497 -3797.6106260437 -3.34E+00
3 OT DIIS 0.15E+00 1.4 0.00056969 -3799.4220266227 -1.81E+00
4 OT DIIS 0.15E+00 1.4 0.00031979 -3799.7936723214 -3.72E-01
5 OT DIIS 0.15E+00 1.4 0.00018777 -3799.9466929413 -1.53E-01
6 OT DIIS 0.15E+00 1.4 0.00009711 -3800.0123303555 -6.56E-02
7 OT DIIS 0.15E+00 1.4 0.00005332 -3800.0290092244 -1.67E-02
8 OT DIIS 0.15E+00 1.4 0.00002804 -3800.0341993781 -5.19E-03
9 OT DIIS 0.15E+00 1.4 0.00001441 -3800.0356771591 -1.48E-03
10 OT DIIS 0.15E+00 1.4 0.00000916 -3800.0360019547 -3.25E-04
11 OT DIIS 0.15E+00 1.4 0.00000497 -3800.0361595067 -1.58E-04
12 OT DIIS 0.15E+00 1.4 0.00000296 -3800.0362036429 -4.41E-05
13 OT DIIS 0.15E+00 1.4 0.00000180 -3800.0362184874 -1.48E-05
14 OT DIIS 0.15E+00 1.4 0.00000122 -3800.0362229854 -4.50E-06
15 OT DIIS 0.15E+00 1.4 0.00000087 -3800.0362249697 -1.98E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000002424 -0.0000002424
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000002430
Total charge density g-space grids: -0.0000002430
Overlap energy of the core charge distribution: 0.00001101526504
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.64348479715773
Hartree energy: 4107.10974149955109
Exchange-correlation energy: -928.31537789970821
Total energy: -3800.03622496971275
outer SCF iter = 1 RMS gradient = 0.87E-06 energy = -3800.0362249697
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.036224969712748
MD| ***************************************************************************
MD| Step number 27692
MD| Time [fs] 13846.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.515444 22.771780
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003622497E+04 -0.380000035951E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00244200 -3794.5458184011 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141332 -3797.7254746759 -3.18E+00
3 OT DIIS 0.15E+00 1.4 0.00055652 -3799.4639081791 -1.74E+00
4 OT DIIS 0.15E+00 1.4 0.00031246 -3799.8185393697 -3.55E-01
5 OT DIIS 0.15E+00 1.4 0.00018176 -3799.9661193212 -1.48E-01
6 OT DIIS 0.15E+00 1.4 0.00009502 -3800.0271714165 -6.11E-02
7 OT DIIS 0.15E+00 1.4 0.00005263 -3800.0431416835 -1.60E-02
8 OT DIIS 0.15E+00 1.4 0.00002766 -3800.0482039862 -5.06E-03
9 OT DIIS 0.15E+00 1.4 0.00001444 -3800.0496323270 -1.43E-03
10 OT DIIS 0.15E+00 1.4 0.00000901 -3800.0499684279 -3.36E-04
11 OT DIIS 0.15E+00 1.4 0.00000484 -3800.0501227441 -1.54E-04
12 OT DIIS 0.15E+00 1.4 0.00000317 -3800.0501604676 -3.77E-05
13 OT DIIS 0.15E+00 1.4 0.00000187 -3800.0501783473 -1.79E-05
14 OT DIIS 0.15E+00 1.4 0.00000123 -3800.0501837160 -5.37E-06
15 OT DIIS 0.15E+00 1.4 0.00000091 -3800.0501857512 -2.04E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000618 -0.0000000618
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000624
Total charge density g-space grids: -0.0000000624
Overlap energy of the core charge distribution: 0.00001101297489
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.65959832716453
Hartree energy: 4107.09167776292452
Exchange-correlation energy: -928.32738847226642
Total energy: -3800.05018575118083
outer SCF iter = 1 RMS gradient = 0.91E-06 energy = -3800.0501857512
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.050185751180834
MD| ***************************************************************************
MD| Step number 27700
MD| Time [fs] 13850.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.622040 22.771904
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005018575E+04 -0.380000036676E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00239833 -3794.7671270970 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138137 -3797.8279662773 -3.06E+00
3 OT DIIS 0.15E+00 1.5 0.00054638 -3799.4793201854 -1.65E+00
4 OT DIIS 0.15E+00 1.4 0.00030520 -3799.8207732426 -3.41E-01
5 OT DIIS 0.15E+00 1.4 0.00017881 -3799.9598441692 -1.39E-01
6 OT DIIS 0.15E+00 1.4 0.00009355 -3800.0187872810 -5.89E-02
7 OT DIIS 0.15E+00 1.4 0.00005150 -3800.0343310896 -1.55E-02
8 OT DIIS 0.15E+00 1.4 0.00002699 -3800.0391962828 -4.87E-03
9 OT DIIS 0.15E+00 1.4 0.00001400 -3800.0405643239 -1.37E-03
10 OT DIIS 0.15E+00 2.7 0.00000889 -3800.0408740898 -3.10E-04
11 OT DIIS 0.15E+00 1.4 0.00000482 -3800.0410241114 -1.50E-04
12 OT DIIS 0.15E+00 1.4 0.00000299 -3800.0410644122 -4.03E-05
13 OT DIIS 0.15E+00 1.4 0.00000182 -3800.0410797951 -1.54E-05
14 OT DIIS 0.15E+00 1.4 0.00000122 -3800.0410847211 -4.93E-06
15 OT DIIS 0.15E+00 1.4 0.00000090 -3800.0410866728 -1.95E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999576 0.0000000424
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000417
Total charge density g-space grids: 0.0000000417
Overlap energy of the core charge distribution: 0.00001432180585
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.65557189552055
Hartree energy: 4107.12284523730341
Exchange-correlation energy: -928.34543374549673
Total energy: -3800.04108667284527
outer SCF iter = 1 RMS gradient = 0.90E-06 energy = -3800.0410866728
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.041086672845267
MD| ***************************************************************************
MD| Step number 27708
MD| Time [fs] 13854.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.743296 22.772190
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004108667E+04 -0.380000037268E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00244227 -3794.5747761757 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140446 -3797.7471770722 -3.17E+00
3 OT DIIS 0.15E+00 1.4 0.00055563 -3799.4515828355 -1.70E+00
4 OT DIIS 0.15E+00 1.4 0.00031020 -3799.8053341365 -3.54E-01
5 OT DIIS 0.15E+00 1.4 0.00018206 -3799.9493018281 -1.44E-01
6 OT DIIS 0.15E+00 1.4 0.00009555 -3800.0105435854 -6.12E-02
7 OT DIIS 0.15E+00 1.4 0.00005299 -3800.0267304047 -1.62E-02
8 OT DIIS 0.15E+00 1.4 0.00002805 -3800.0318727666 -5.14E-03
9 OT DIIS 0.15E+00 1.4 0.00001471 -3800.0333445836 -1.47E-03
10 OT DIIS 0.15E+00 1.4 0.00000924 -3800.0336938694 -3.49E-04
11 OT DIIS 0.15E+00 1.4 0.00000517 -3800.0338542773 -1.60E-04
12 OT DIIS 0.15E+00 1.4 0.00000307 -3800.0339047693 -5.05E-05
13 OT DIIS 0.15E+00 1.4 0.00000206 -3800.0339202555 -1.55E-05
14 OT DIIS 0.15E+00 1.4 0.00000142 -3800.0339270150 -6.76E-06
15 OT DIIS 0.15E+00 1.4 0.00000103 -3800.0339301829 -3.17E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1779.9999999457 0.0000000543
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000537
Total charge density g-space grids: 0.0000000537
Overlap energy of the core charge distribution: 0.00001317911926
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.66369831370139
Hartree energy: 4107.12740601894529
Exchange-correlation energy: -928.35096331267846
Total energy: -3800.03393018289171
outer SCF iter = 1 RMS gradient = 0.10E-05 energy = -3800.0339301829
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.1 0.00000073 -3800.0339321932 -2.01E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1779.9999999457 0.0000000543
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000537
Total charge density g-space grids: 0.0000000537
Overlap energy of the core charge distribution: 0.00001317911926
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.66434163316671
Hartree energy: 4107.12688324006194
Exchange-correlation energy: -928.35108586354636
Total energy: -3800.03393219317786
outer SCF iter = 2 RMS gradient = 0.73E-06 energy = -3800.0339321932
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.033932193177861
MD| ***************************************************************************
MD| Step number 27716
MD| Time [fs] 13858.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.244618 22.772549
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003393219E+04 -0.380000037755E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00247974 -3794.3844071945 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00143253 -3797.6601014164 -3.28E+00
3 OT DIIS 0.15E+00 1.4 0.00056759 -3799.4435050806 -1.78E+00
4 OT DIIS 0.15E+00 1.4 0.00031681 -3799.8142273950 -3.71E-01
5 OT DIIS 0.15E+00 1.4 0.00018341 -3799.9667208456 -1.52E-01
6 OT DIIS 0.15E+00 1.4 0.00009592 -3800.0290769790 -6.24E-02
7 OT DIIS 0.15E+00 1.4 0.00005306 -3800.0454123192 -1.63E-02
8 OT DIIS 0.15E+00 1.4 0.00002781 -3800.0505788885 -5.17E-03
9 OT DIIS 0.15E+00 1.4 0.00001442 -3800.0520238045 -1.44E-03
10 OT DIIS 0.15E+00 1.4 0.00000899 -3800.0523561100 -3.32E-04
11 OT DIIS 0.15E+00 1.4 0.00000481 -3800.0525085202 -1.52E-04
12 OT DIIS 0.15E+00 1.4 0.00000315 -3800.0525452465 -3.67E-05
13 OT DIIS 0.15E+00 1.4 0.00000177 -3800.0525631994 -1.80E-05
14 OT DIIS 0.15E+00 1.4 0.00000116 -3800.0525677999 -4.60E-06
15 OT DIIS 0.15E+00 1.4 0.00000084 -3800.0525694969 -1.70E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998908 0.0000001092
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001086
Total charge density g-space grids: 0.0000001086
Overlap energy of the core charge distribution: 0.00001237505710
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.85848138155461
Hartree energy: 4106.97111183233392
Exchange-correlation energy: -928.40809070388832
Total energy: -3800.05256949692057
outer SCF iter = 1 RMS gradient = 0.84E-06 energy = -3800.0525694969
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.052569496920569
MD| ***************************************************************************
MD| Step number 27724
MD| Time [fs] 13862.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.548787 22.772662
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005256950E+04 -0.380000038511E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00247635 -3794.4052308541 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142591 -3797.6680414358 -3.26E+00
3 OT DIIS 0.15E+00 1.4 0.00056482 -3799.4278748602 -1.76E+00
4 OT DIIS 0.15E+00 1.4 0.00031595 -3799.7934595145 -3.66E-01
5 OT DIIS 0.15E+00 1.4 0.00018508 -3799.9431157123 -1.50E-01
6 OT DIIS 0.15E+00 1.4 0.00009712 -3800.0064142004 -6.33E-02
7 OT DIIS 0.15E+00 1.4 0.00005356 -3800.0231827120 -1.68E-02
8 OT DIIS 0.15E+00 1.4 0.00002799 -3800.0284488543 -5.27E-03
9 OT DIIS 0.15E+00 1.4 0.00001451 -3800.0299103500 -1.46E-03
10 OT DIIS 0.15E+00 1.4 0.00000910 -3800.0302446244 -3.34E-04
11 OT DIIS 0.15E+00 1.4 0.00000500 -3800.0303995020 -1.55E-04
12 OT DIIS 0.15E+00 1.4 0.00000306 -3800.0304436200 -4.41E-05
13 OT DIIS 0.15E+00 1.4 0.00000193 -3800.0304593668 -1.57E-05
14 OT DIIS 0.15E+00 1.4 0.00000131 -3800.0304649471 -5.58E-06
15 OT DIIS 0.15E+00 1.4 0.00000096 -3800.0304673618 -2.41E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998983 0.0000001017
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001011
Total charge density g-space grids: 0.0000001011
Overlap energy of the core charge distribution: 0.00001129143874
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.03486826420112
Hartree energy: 4106.84059724095732
Exchange-correlation energy: -928.43185977637654
Total energy: -3800.03046736175747
outer SCF iter = 1 RMS gradient = 0.96E-06 energy = -3800.0304673618
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.030467361757474
MD| ***************************************************************************
MD| Step number 27732
MD| Time [fs] 13866.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.535296 22.772772
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003046736E+04 -0.380000038947E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00245310 -3794.4862159007 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141562 -3797.6914017347 -3.21E+00
3 OT DIIS 0.15E+00 1.4 0.00055813 -3799.4294521069 -1.74E+00
4 OT DIIS 0.15E+00 1.4 0.00031319 -3799.7862010348 -3.57E-01
5 OT DIIS 0.15E+00 1.4 0.00018364 -3799.9337218358 -1.48E-01
6 OT DIIS 0.15E+00 1.4 0.00009614 -3799.9962901410 -6.26E-02
7 OT DIIS 0.15E+00 1.4 0.00005287 -3800.0127780472 -1.65E-02
8 OT DIIS 0.15E+00 1.4 0.00002759 -3800.0179132617 -5.14E-03
9 OT DIIS 0.15E+00 1.4 0.00001418 -3800.0193384450 -1.43E-03
10 OT DIIS 0.15E+00 1.4 0.00000897 -3800.0196527176 -3.14E-04
11 OT DIIS 0.15E+00 1.4 0.00000485 -3800.0198035881 -1.51E-04
12 OT DIIS 0.15E+00 1.4 0.00000297 -3800.0198443183 -4.07E-05
13 OT DIIS 0.15E+00 1.4 0.00000182 -3800.0198591374 -1.48E-05
14 OT DIIS 0.15E+00 1.4 0.00000121 -3800.0198639408 -4.80E-06
15 OT DIIS 0.15E+00 1.4 0.00000089 -3800.0198658333 -1.89E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001253 -0.0000001253
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001260
Total charge density g-space grids: -0.0000001260
Overlap energy of the core charge distribution: 0.00001351513993
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.64857525309981
Hartree energy: 4106.40095442061283
Exchange-correlation energy: -928.59532464020151
Total energy: -3800.01986583332655
outer SCF iter = 1 RMS gradient = 0.89E-06 energy = -3800.0198658333
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.019865833326548
MD| ***************************************************************************
MD| Step number 27740
MD| Time [fs] 13870.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.388940 22.772861
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001986583E+04 -0.380000039229E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00247216 -3794.4088229399 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142627 -3797.6637682899 -3.25E+00
3 OT DIIS 0.15E+00 1.4 0.00056306 -3799.4278369815 -1.76E+00
4 OT DIIS 0.15E+00 1.4 0.00031558 -3799.7911617200 -3.63E-01
5 OT DIIS 0.15E+00 1.4 0.00018639 -3799.9397465343 -1.49E-01
6 OT DIIS 0.15E+00 1.4 0.00009756 -3800.0043978546 -6.47E-02
7 OT DIIS 0.15E+00 1.4 0.00005358 -3800.0214570458 -1.71E-02
8 OT DIIS 0.15E+00 1.4 0.00002811 -3800.0267543006 -5.30E-03
9 OT DIIS 0.15E+00 1.4 0.00001463 -3800.0282402805 -1.49E-03
10 OT DIIS 0.15E+00 1.4 0.00000938 -3800.0285774024 -3.37E-04
11 OT DIIS 0.15E+00 1.4 0.00000520 -3800.0287449547 -1.68E-04
12 OT DIIS 0.15E+00 1.4 0.00000322 -3800.0287939634 -4.90E-05
13 OT DIIS 0.15E+00 1.4 0.00000206 -3800.0288122341 -1.83E-05
14 OT DIIS 0.15E+00 1.4 0.00000145 -3800.0288187296 -6.50E-06
15 OT DIIS 0.15E+00 1.4 0.00000109 -3800.0288218505 -3.12E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000000557 -0.0000000557
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000563
Total charge density g-space grids: -0.0000000563
Overlap energy of the core charge distribution: 0.00001582853620
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.12695229699784
Hartree energy: 4106.78504943924054
Exchange-correlation energy: -928.46675503333154
Total energy: -3800.02882185053477
outer SCF iter = 1 RMS gradient = 0.11E-05 energy = -3800.0288218505
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000076 -3800.0288241979 -2.35E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000000557 -0.0000000557
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000563
Total charge density g-space grids: -0.0000000563
Overlap energy of the core charge distribution: 0.00001582853620
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.12721017188687
Hartree energy: 4106.78483532968312
Exchange-correlation energy: -928.46680114598132
Total energy: -3800.02882419785283
outer SCF iter = 2 RMS gradient = 0.76E-06 energy = -3800.0288241979
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.028824197852828
MD| ***************************************************************************
MD| Step number 27748
MD| Time [fs] 13874.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.216497 22.773214
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002882420E+04 -0.380000039640E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00247515 -3794.3738185574 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142903 -3797.6369772181 -3.26E+00
3 OT DIIS 0.15E+00 1.4 0.00056673 -3799.4101731955 -1.77E+00
4 OT DIIS 0.15E+00 1.4 0.00031678 -3799.7794825801 -3.69E-01
5 OT DIIS 0.15E+00 1.4 0.00018618 -3799.9296399896 -1.50E-01
6 OT DIIS 0.15E+00 1.4 0.00009778 -3799.9937796379 -6.41E-02
7 OT DIIS 0.15E+00 1.4 0.00005381 -3800.0108502250 -1.71E-02
8 OT DIIS 0.15E+00 1.4 0.00002821 -3800.0161810106 -5.33E-03
9 OT DIIS 0.15E+00 1.4 0.00001480 -3800.0176702009 -1.49E-03
10 OT DIIS 0.15E+00 1.4 0.00000937 -3800.0180213789 -3.51E-04
11 OT DIIS 0.15E+00 1.4 0.00000515 -3800.0181891657 -1.68E-04
12 OT DIIS 0.15E+00 1.4 0.00000329 -3800.0182349496 -4.58E-05
13 OT DIIS 0.15E+00 1.4 0.00000206 -3800.0182542744 -1.93E-05
14 OT DIIS 0.15E+00 1.4 0.00000142 -3800.0182608923 -6.62E-06
15 OT DIIS 0.15E+00 1.4 0.00000107 -3800.0182637562 -2.86E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000001215 -0.0000001215
Core density on regular grids: 1779.9999999993 -0.0000000007
Total charge density on r-space grids: -0.0000001222
Total charge density g-space grids: -0.0000001222
Overlap energy of the core charge distribution: 0.00001205623338
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.02565481934653
Hartree energy: 4106.86544144640357
Exchange-correlation energy: -928.43528769622003
Total energy: -3800.01826375621567
outer SCF iter = 1 RMS gradient = 0.11E-05 energy = -3800.0182637562
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.1 0.00000074 -3800.0182659474 -2.19E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000001215 -0.0000001215
Core density on regular grids: 1779.9999999993 -0.0000000007
Total charge density on r-space grids: -0.0000001222
Total charge density g-space grids: -0.0000001222
Overlap energy of the core charge distribution: 0.00001205623338
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.02635443585496
Hartree energy: 4106.86488285381529
Exchange-correlation energy: -928.43543091132778
Total energy: -3800.01826594740305
outer SCF iter = 2 RMS gradient = 0.74E-06 energy = -3800.0182659474
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.018265947403052
MD| ***************************************************************************
MD| Step number 27756
MD| Time [fs] 13878.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.240647 22.773570
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001826595E+04 -0.380000039898E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00244356 -3794.5337144247 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140849 -3797.7117627659 -3.18E+00
3 OT DIIS 0.15E+00 1.4 0.00055936 -3799.4310744760 -1.72E+00
4 OT DIIS 0.15E+00 1.4 0.00031232 -3799.7909033073 -3.60E-01
5 OT DIIS 0.15E+00 1.4 0.00018124 -3799.9384853223 -1.48E-01
6 OT DIIS 0.15E+00 1.4 0.00009518 -3799.9989269650 -6.04E-02
7 OT DIIS 0.15E+00 1.4 0.00005302 -3800.0148991540 -1.60E-02
8 OT DIIS 0.15E+00 1.4 0.00002789 -3800.0200471138 -5.15E-03
9 OT DIIS 0.15E+00 1.4 0.00001460 -3800.0214975916 -1.45E-03
10 OT DIIS 0.15E+00 1.4 0.00000910 -3800.0218420323 -3.44E-04
11 OT DIIS 0.15E+00 1.4 0.00000500 -3800.0219986556 -1.57E-04
12 OT DIIS 0.15E+00 1.4 0.00000327 -3800.0220403493 -4.17E-05
13 OT DIIS 0.15E+00 1.4 0.00000204 -3800.0220593983 -1.90E-05
14 OT DIIS 0.15E+00 1.4 0.00000136 -3800.0220662822 -6.88E-06
15 OT DIIS 0.15E+00 1.4 0.00000102 -3800.0220689630 -2.68E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000000751 -0.0000000751
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000757
Total charge density g-space grids: -0.0000000757
Overlap energy of the core charge distribution: 0.00001359719830
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.74934586373001
Hartree energy: 4106.33571579400996
Exchange-correlation energy: -928.63305983595342
Total energy: -3800.02206896299322
outer SCF iter = 1 RMS gradient = 0.10E-05 energy = -3800.0220689630
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000072 -3800.0220709360 -1.97E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000000751 -0.0000000751
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000757
Total charge density g-space grids: -0.0000000757
Overlap energy of the core charge distribution: 0.00001359719830
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.74963389946060
Hartree energy: 4106.33549632279392
Exchange-correlation energy: -928.63313037349099
Total energy: -3800.02207093601601
outer SCF iter = 2 RMS gradient = 0.72E-06 energy = -3800.0220709360
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.022070936016007
MD| ***************************************************************************
MD| Step number 27764
MD| Time [fs] 13882.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.517684 22.773966
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002207094E+04 -0.380000040210E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00246160 -3794.4361238917 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141900 -3797.6620275119 -3.23E+00
3 OT DIIS 0.15E+00 1.4 0.00056244 -3799.4060920089 -1.74E+00
4 OT DIIS 0.15E+00 1.4 0.00031557 -3799.7678575782 -3.62E-01
5 OT DIIS 0.15E+00 1.4 0.00018729 -3799.9148522137 -1.47E-01
6 OT DIIS 0.15E+00 1.4 0.00009742 -3799.9797999657 -6.49E-02
7 OT DIIS 0.15E+00 1.4 0.00005349 -3799.9966765907 -1.69E-02
8 OT DIIS 0.15E+00 1.4 0.00002800 -3800.0019319572 -5.26E-03
9 OT DIIS 0.15E+00 1.4 0.00001454 -3800.0033989034 -1.47E-03
10 OT DIIS 0.15E+00 1.4 0.00000923 -3800.0037335189 -3.35E-04
11 OT DIIS 0.15E+00 1.4 0.00000514 -3800.0038934569 -1.60E-04
12 OT DIIS 0.15E+00 1.4 0.00000308 -3800.0039426177 -4.92E-05
13 OT DIIS 0.15E+00 1.4 0.00000199 -3800.0039589609 -1.63E-05
14 OT DIIS 0.15E+00 1.4 0.00000142 -3800.0039650629 -6.10E-06
15 OT DIIS 0.15E+00 1.4 0.00000105 -3800.0039681927 -3.13E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1779.9999999903 0.0000000097
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000091
Total charge density g-space grids: 0.0000000091
Overlap energy of the core charge distribution: 0.00001398840224
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.90648023252425
Hartree energy: 4106.94421951169716
Exchange-correlation energy: -928.38059754339406
Total energy: -3800.00396819274920
outer SCF iter = 1 RMS gradient = 0.10E-05 energy = -3800.0039681927
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000074 -3800.0039703404 -2.15E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1779.9999999903 0.0000000097
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000091
Total charge density g-space grids: 0.0000000091
Overlap energy of the core charge distribution: 0.00001398840224
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.90674309199039
Hartree energy: 4106.94400007142667
Exchange-correlation energy: -928.38064311021685
Total energy: -3800.00397034037633
outer SCF iter = 2 RMS gradient = 0.74E-06 energy = -3800.0039703404
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.003970340376327
MD| ***************************************************************************
MD| Step number 27772
MD| Time [fs] 13886.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.146003 22.774307
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000397034E+04 -0.380000040261E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00251234 -3794.1700285767 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00145406 -3797.5356493894 -3.37E+00
3 OT DIIS 0.15E+00 1.4 0.00057446 -3799.3755512837 -1.84E+00
4 OT DIIS 0.15E+00 1.4 0.00032363 -3799.7535057226 -3.78E-01
5 OT DIIS 0.15E+00 1.4 0.00019014 -3799.9108694608 -1.57E-01
6 OT DIIS 0.15E+00 1.4 0.00009966 -3799.9778687895 -6.70E-02
7 OT DIIS 0.15E+00 1.4 0.00005506 -3799.9955545614 -1.77E-02
8 OT DIIS 0.15E+00 1.4 0.00002895 -3800.0011045815 -5.55E-03
9 OT DIIS 0.15E+00 1.4 0.00001513 -3800.0026704949 -1.57E-03
10 OT DIIS 0.15E+00 1.4 0.00000949 -3800.0030372453 -3.67E-04
11 OT DIIS 0.15E+00 1.4 0.00000517 -3800.0032073768 -1.70E-04
12 OT DIIS 0.15E+00 1.4 0.00000318 -3800.0032541895 -4.68E-05
13 OT DIIS 0.15E+00 1.4 0.00000202 -3800.0032709235 -1.67E-05
14 OT DIIS 0.15E+00 1.4 0.00000134 -3800.0032772521 -6.33E-06
15 OT DIIS 0.15E+00 1.4 0.00000099 -3800.0032796738 -2.42E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998758 0.0000001242
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001236
Total charge density g-space grids: 0.0000001236
Overlap energy of the core charge distribution: 0.00001129239366
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.72173920835803
Hartree energy: 4106.35613793232642
Exchange-correlation energy: -928.60708372489398
Total energy: -3800.00327967379371
outer SCF iter = 1 RMS gradient = 0.99E-06 energy = -3800.0032796738
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.003279673793713
MD| ***************************************************************************
MD| Step number 27780
MD| Time [fs] 13890.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.785940 22.774453
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000327967E+04 -0.380000040303E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00251646 -3794.1817699117 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00145468 -3797.5582569246 -3.38E+00
3 OT DIIS 0.15E+00 1.4 0.00057050 -3799.3965421873 -1.84E+00
4 OT DIIS 0.15E+00 1.4 0.00032035 -3799.7690550116 -3.73E-01
5 OT DIIS 0.15E+00 1.4 0.00018902 -3799.9221117066 -1.53E-01
6 OT DIIS 0.15E+00 1.4 0.00009936 -3799.9880626647 -6.60E-02
7 OT DIIS 0.15E+00 1.4 0.00005490 -3800.0055849185 -1.75E-02
8 OT DIIS 0.15E+00 1.4 0.00002904 -3800.0110947515 -5.51E-03
9 OT DIIS 0.15E+00 1.4 0.00001519 -3800.0126714828 -1.58E-03
10 OT DIIS 0.15E+00 1.4 0.00000948 -3800.0130438377 -3.72E-04
11 OT DIIS 0.15E+00 1.4 0.00000521 -3800.0132111261 -1.67E-04
12 OT DIIS 0.15E+00 1.4 0.00000280 -3800.0132635239 -5.24E-05
13 OT DIIS 0.15E+00 1.4 0.00000180 -3800.0132759335 -1.24E-05
14 OT DIIS 0.15E+00 1.4 0.00000119 -3800.0132806271 -4.69E-06
15 OT DIIS 0.15E+00 1.4 0.00000082 -3800.0132826332 -2.01E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999506 0.0000000494
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000488
Total charge density g-space grids: 0.0000000488
Overlap energy of the core charge distribution: 0.00001218005883
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.11326382256084
Hartree energy: 4106.80567900175265
Exchange-correlation energy: -928.45815325561057
Total energy: -3800.01328263321648
outer SCF iter = 1 RMS gradient = 0.82E-06 energy = -3800.0132826332
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.013282633216477
MD| ***************************************************************************
MD| Step number 27788
MD| Time [fs] 13894.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.559785 22.774566
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001328263E+04 -0.380000040488E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00247562 -3794.3742256290 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00143171 -3797.6409137914 -3.27E+00
3 OT DIIS 0.15E+00 1.4 0.00056354 -3799.4247566339 -1.78E+00
4 OT DIIS 0.15E+00 1.4 0.00031657 -3799.7892050102 -3.64E-01
5 OT DIIS 0.15E+00 1.4 0.00018311 -3799.9421700576 -1.53E-01
6 OT DIIS 0.15E+00 1.4 0.00009579 -3800.0045054124 -6.23E-02
7 OT DIIS 0.15E+00 1.4 0.00005295 -3800.0208259016 -1.63E-02
8 OT DIIS 0.15E+00 1.4 0.00002766 -3800.0259830829 -5.16E-03
9 OT DIIS 0.15E+00 1.4 0.00001429 -3800.0274177452 -1.43E-03
10 OT DIIS 0.15E+00 1.4 0.00000880 -3800.0277500560 -3.32E-04
11 OT DIIS 0.15E+00 1.4 0.00000474 -3800.0278944235 -1.44E-04
12 OT DIIS 0.15E+00 1.4 0.00000313 -3800.0279294824 -3.51E-05
13 OT DIIS 0.15E+00 1.4 0.00000155 -3800.0279486320 -1.91E-05
14 OT DIIS 0.15E+00 1.4 0.00000101 -3800.0279521558 -3.52E-06
15 OT DIIS 0.15E+00 1.4 0.00000072 -3800.0279535126 -1.36E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000511 -0.0000000511
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000517
Total charge density g-space grids: -0.0000000517
Overlap energy of the core charge distribution: 0.00001163378082
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.04558016569081
Hartree energy: 4106.83902675712125
Exchange-correlation energy: -928.43848768726502
Total energy: -3800.02795351264967
outer SCF iter = 1 RMS gradient = 0.72E-06 energy = -3800.0279535126
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.027953512649674
MD| ***************************************************************************
MD| Step number 27796
MD| Time [fs] 13898.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.335437 22.774646
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002795351E+04 -0.380000040883E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00245789 -3794.4937261015 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141899 -3797.7120026021 -3.22E+00
3 OT DIIS 0.15E+00 1.4 0.00056055 -3799.4598309190 -1.75E+00
4 OT DIIS 0.15E+00 1.4 0.00031325 -3799.8208092799 -3.61E-01
5 OT DIIS 0.15E+00 1.4 0.00018330 -3799.9685114860 -1.48E-01
6 OT DIIS 0.15E+00 1.4 0.00009635 -3800.0306796391 -6.22E-02
7 OT DIIS 0.15E+00 1.4 0.00005348 -3800.0471476889 -1.65E-02
8 OT DIIS 0.15E+00 1.4 0.00002821 -3800.0523921603 -5.24E-03
9 OT DIIS 0.15E+00 1.4 0.00001476 -3800.0538780277 -1.49E-03
10 OT DIIS 0.15E+00 1.4 0.00000926 -3800.0542276352 -3.50E-04
11 OT DIIS 0.15E+00 1.4 0.00000509 -3800.0543893489 -1.62E-04
12 OT DIIS 0.15E+00 1.4 0.00000304 -3800.0544367056 -4.74E-05
13 OT DIIS 0.15E+00 1.4 0.00000202 -3800.0544516004 -1.49E-05
14 OT DIIS 0.15E+00 1.4 0.00000136 -3800.0544580963 -6.50E-06
15 OT DIIS 0.15E+00 1.4 0.00000099 -3800.0544607879 -2.69E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000590 -0.0000000590
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000596
Total charge density g-space grids: -0.0000000596
Overlap energy of the core charge distribution: 0.00001333369049
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.81644944586878
Hartree energy: 4106.25309118163386
Exchange-correlation energy: -928.64993036707278
Total energy: -3800.05446078785735
outer SCF iter = 1 RMS gradient = 0.99E-06 energy = -3800.0544607879
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.054460787857352
MD| ***************************************************************************
MD| Step number 27804
MD| Time [fs] 13902.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.941913 22.774814
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005446079E+04 -0.380000041658E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243870 -3794.5478338786 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141175 -3797.7195469900 -3.17E+00
3 OT DIIS 0.15E+00 1.4 0.00055733 -3799.4551729687 -1.74E+00
4 OT DIIS 0.15E+00 1.4 0.00031244 -3799.8123398960 -3.57E-01
5 OT DIIS 0.15E+00 1.4 0.00018299 -3799.9593223170 -1.47E-01
6 OT DIIS 0.15E+00 1.4 0.00009607 -3800.0213854406 -6.21E-02
7 OT DIIS 0.15E+00 1.4 0.00005268 -3800.0378943639 -1.65E-02
8 OT DIIS 0.15E+00 1.4 0.00002744 -3800.0430086762 -5.11E-03
9 OT DIIS 0.15E+00 1.4 0.00001429 -3800.0444197648 -1.41E-03
10 OT DIIS 0.15E+00 1.4 0.00000915 -3800.0447398936 -3.20E-04
11 OT DIIS 0.15E+00 1.4 0.00000495 -3800.0448997934 -1.60E-04
12 OT DIIS 0.15E+00 1.4 0.00000302 -3800.0449433356 -4.35E-05
13 OT DIIS 0.15E+00 1.4 0.00000189 -3800.0449588915 -1.56E-05
14 OT DIIS 0.15E+00 1.4 0.00000129 -3800.0449641800 -5.29E-06
15 OT DIIS 0.15E+00 1.4 0.00000097 -3800.0449664426 -2.26E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999104 0.0000000896
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000890
Total charge density g-space grids: 0.0000000890
Overlap energy of the core charge distribution: 0.00001373643889
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.94385861559840
Hartree energy: 4106.87506819877126
Exchange-correlation energy: -928.38982261144247
Total energy: -3800.04496644261235
outer SCF iter = 1 RMS gradient = 0.97E-06 energy = -3800.0449664426
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.044966442612349
MD| ***************************************************************************
MD| Step number 27812
MD| Time [fs] 13906.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.331472 22.774893
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004496644E+04 -0.380000042296E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00244382 -3794.5217078051 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141619 -3797.7082539263 -3.19E+00
3 OT DIIS 0.15E+00 1.4 0.00055759 -3799.4564387113 -1.75E+00
4 OT DIIS 0.15E+00 1.4 0.00031463 -3799.8130506513 -3.57E-01
5 OT DIIS 0.15E+00 1.4 0.00018344 -3799.9632428187 -1.50E-01
6 OT DIIS 0.15E+00 1.4 0.00009567 -3800.0257836529 -6.25E-02
7 OT DIIS 0.15E+00 1.4 0.00005269 -3800.0420167897 -1.62E-02
8 OT DIIS 0.15E+00 1.4 0.00002758 -3800.0470765650 -5.06E-03
9 OT DIIS 0.15E+00 1.4 0.00001440 -3800.0484875336 -1.41E-03
10 OT DIIS 0.15E+00 1.4 0.00000901 -3800.0488192405 -3.32E-04
11 OT DIIS 0.15E+00 1.4 0.00000482 -3800.0489723773 -1.53E-04
12 OT DIIS 0.15E+00 1.4 0.00000295 -3800.0490119574 -3.96E-05
13 OT DIIS 0.15E+00 1.4 0.00000180 -3800.0490261500 -1.42E-05
14 OT DIIS 0.15E+00 1.4 0.00000117 -3800.0490308509 -4.70E-06
15 OT DIIS 0.15E+00 1.4 0.00000084 -3800.0490325719 -1.72E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999232 0.0000000768
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000762
Total charge density g-space grids: 0.0000000762
Overlap energy of the core charge distribution: 0.00001197769112
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.76600964811587
Hartree energy: 4106.26867269762079
Exchange-correlation energy: -928.60964251332962
Total energy: -3800.04903257188062
outer SCF iter = 1 RMS gradient = 0.84E-06 energy = -3800.0490325719
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.049032571880616
MD| ***************************************************************************
MD| Step number 27820
MD| Time [fs] 13910.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.602717 22.775012
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004903257E+04 -0.380000042991E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00248245 -3794.3514192299 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00143880 -3797.6405927736 -3.29E+00
3 OT DIIS 0.15E+00 1.4 0.00056419 -3799.4451690897 -1.80E+00
4 OT DIIS 0.15E+00 1.4 0.00031830 -3799.8104552881 -3.65E-01
5 OT DIIS 0.15E+00 1.4 0.00018642 -3799.9636333398 -1.53E-01
6 OT DIIS 0.15E+00 1.4 0.00009794 -3800.0280526521 -6.44E-02
7 OT DIIS 0.15E+00 1.4 0.00005412 -3800.0450892274 -1.70E-02
8 OT DIIS 0.15E+00 1.4 0.00002832 -3800.0504738635 -5.38E-03
9 OT DIIS 0.15E+00 1.4 0.00001462 -3800.0519809862 -1.51E-03
10 OT DIIS 0.15E+00 1.4 0.00000932 -3800.0523165981 -3.36E-04
11 OT DIIS 0.15E+00 1.4 0.00000509 -3800.0524795176 -1.63E-04
12 OT DIIS 0.15E+00 1.4 0.00000287 -3800.0525285278 -4.90E-05
13 OT DIIS 0.15E+00 1.4 0.00000185 -3800.0525418465 -1.33E-05
14 OT DIIS 0.15E+00 1.4 0.00000126 -3800.0525468764 -5.03E-06
15 OT DIIS 0.15E+00 1.4 0.00000092 -3800.0525491015 -2.23E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999223 0.0000000777
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000771
Total charge density g-space grids: 0.0000000771
Overlap energy of the core charge distribution: 0.00001478187633
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.31367083528357
Hartree energy: 4106.61488977382214
Exchange-correlation energy: -928.50704011053801
Total energy: -3800.05254910153553
outer SCF iter = 1 RMS gradient = 0.92E-06 energy = -3800.0525491015
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.052549101535533
MD| ***************************************************************************
MD| Step number 27828
MD| Time [fs] 13914.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.213508 22.775217
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005254910E+04 -0.380000043735E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00250797 -3794.1899313216 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00145430 -3797.5463503023 -3.36E+00
3 OT DIIS 0.15E+00 1.4 0.00057251 -3799.3913859322 -1.85E+00
4 OT DIIS 0.15E+00 1.4 0.00032381 -3799.7662860447 -3.75E-01
5 OT DIIS 0.15E+00 1.4 0.00018985 -3799.9243242027 -1.58E-01
6 OT DIIS 0.15E+00 1.4 0.00009856 -3799.9916914494 -6.74E-02
7 OT DIIS 0.15E+00 1.4 0.00005401 -3800.0090346874 -1.73E-02
8 OT DIIS 0.15E+00 1.4 0.00002828 -3800.0143834430 -5.35E-03
9 OT DIIS 0.15E+00 1.4 0.00001481 -3800.0158796048 -1.50E-03
10 OT DIIS 0.15E+00 1.4 0.00000933 -3800.0162340547 -3.54E-04
11 OT DIIS 0.15E+00 1.4 0.00000505 -3800.0164002936 -1.66E-04
12 OT DIIS 0.15E+00 1.4 0.00000335 -3800.0164416662 -4.14E-05
13 OT DIIS 0.15E+00 1.4 0.00000185 -3800.0164633545 -2.17E-05
14 OT DIIS 0.15E+00 1.4 0.00000128 -3800.0164685114 -5.16E-06
15 OT DIIS 0.15E+00 1.4 0.00000096 -3800.0164708595 -2.35E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000852 -0.0000000852
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000858
Total charge density g-space grids: -0.0000000858
Overlap energy of the core charge distribution: 0.00001436053871
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.41272105739381
Hartree energy: 4106.58363549133264
Exchange-correlation energy: -928.53875738674401
Total energy: -3800.01647085945660
outer SCF iter = 1 RMS gradient = 0.96E-06 energy = -3800.0164708595
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.016470859456604
MD| ***************************************************************************
MD| Step number 27836
MD| Time [fs] 13918.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.343446 22.775298
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001647086E+04 -0.380000043964E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00251517 -3794.2109630121 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00145168 -3797.5817764113 -3.37E+00
3 OT DIIS 0.15E+00 1.4 0.00056858 -3799.4083782881 -1.83E+00
4 OT DIIS 0.15E+00 1.4 0.00031948 -3799.7769937788 -3.69E-01
5 OT DIIS 0.15E+00 1.4 0.00018919 -3799.9284939431 -1.52E-01
6 OT DIIS 0.15E+00 1.4 0.00009973 -3799.9943467555 -6.59E-02
7 OT DIIS 0.15E+00 1.4 0.00005502 -3800.0120258005 -1.77E-02
8 OT DIIS 0.15E+00 1.4 0.00002883 -3800.0175658614 -5.54E-03
9 OT DIIS 0.15E+00 1.4 0.00001503 -3800.0191109896 -1.55E-03
10 OT DIIS 0.15E+00 1.4 0.00000939 -3800.0194727601 -3.62E-04
11 OT DIIS 0.15E+00 1.4 0.00000514 -3800.0196370883 -1.64E-04
12 OT DIIS 0.15E+00 1.4 0.00000280 -3800.0196874257 -5.03E-05
13 OT DIIS 0.15E+00 1.4 0.00000181 -3800.0196998251 -1.24E-05
14 OT DIIS 0.15E+00 1.4 0.00000119 -3800.0197047343 -4.91E-06
15 OT DIIS 0.15E+00 1.4 0.00000084 -3800.0197066715 -1.94E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000285 -0.0000000285
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000291
Total charge density g-space grids: -0.0000000291
Overlap energy of the core charge distribution: 0.00001155433131
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.50968053001907
Hartree energy: 4106.51119103057681
Exchange-correlation energy: -928.56650540449891
Total energy: -3800.01970667154956
outer SCF iter = 1 RMS gradient = 0.84E-06 energy = -3800.0197066715
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.019706671549557
MD| ***************************************************************************
MD| Step number 27844
MD| Time [fs] 13922.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.451725 22.775395
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001970667E+04 -0.380000044238E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00250495 -3794.2242517899 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00145171 -3797.5718400348 -3.35E+00
3 OT DIIS 0.15E+00 1.4 0.00057143 -3799.4100112079 -1.84E+00
4 OT DIIS 0.15E+00 1.4 0.00032120 -3799.7852683056 -3.75E-01
5 OT DIIS 0.15E+00 1.4 0.00018593 -3799.9429740857 -1.58E-01
6 OT DIIS 0.15E+00 1.4 0.00009676 -3800.0075587936 -6.46E-02
7 OT DIIS 0.15E+00 1.4 0.00005324 -3800.0242134665 -1.67E-02
8 OT DIIS 0.15E+00 1.4 0.00002788 -3800.0293986740 -5.19E-03
9 OT DIIS 0.15E+00 1.4 0.00001449 -3800.0308509759 -1.45E-03
10 OT DIIS 0.15E+00 1.4 0.00000915 -3800.0311843514 -3.33E-04
11 OT DIIS 0.15E+00 1.4 0.00000487 -3800.0313438916 -1.60E-04
12 OT DIIS 0.15E+00 1.4 0.00000321 -3800.0313814193 -3.75E-05
13 OT DIIS 0.15E+00 1.4 0.00000178 -3800.0314003773 -1.90E-05
14 OT DIIS 0.15E+00 1.4 0.00000120 -3800.0314049660 -4.59E-06
15 OT DIIS 0.15E+00 1.4 0.00000088 -3800.0314068330 -1.87E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001133 -0.0000001133
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001140
Total charge density g-space grids: -0.0000001140
Overlap energy of the core charge distribution: 0.00001315176508
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.28828793513003
Hartree energy: 4106.66325239261914
Exchange-correlation energy: -928.50887593053426
Total energy: -3800.03140683299898
outer SCF iter = 1 RMS gradient = 0.88E-06 energy = -3800.0314068330
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.031406832998982
MD| ***************************************************************************
MD| Step number 27852
MD| Time [fs] 13926.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.584059 22.775510
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003140683E+04 -0.380000044679E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243465 -3794.5296978853 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141273 -3797.6937414037 -3.16E+00
3 OT DIIS 0.15E+00 1.4 0.00055870 -3799.4370489789 -1.74E+00
4 OT DIIS 0.15E+00 1.4 0.00031285 -3799.7968630249 -3.60E-01
5 OT DIIS 0.15E+00 1.4 0.00018214 -3799.9449685779 -1.48E-01
6 OT DIIS 0.15E+00 1.4 0.00009556 -3800.0062979859 -6.13E-02
7 OT DIIS 0.15E+00 1.4 0.00005292 -3800.0224425470 -1.61E-02
8 OT DIIS 0.15E+00 1.4 0.00002778 -3800.0275537052 -5.11E-03
9 OT DIIS 0.15E+00 1.4 0.00001459 -3800.0289789449 -1.43E-03
10 OT DIIS 0.15E+00 1.4 0.00000910 -3800.0293222099 -3.43E-04
11 OT DIIS 0.15E+00 1.4 0.00000496 -3800.0294780441 -1.56E-04
12 OT DIIS 0.15E+00 1.4 0.00000299 -3800.0295223315 -4.43E-05
13 OT DIIS 0.15E+00 1.4 0.00000200 -3800.0295364274 -1.41E-05
14 OT DIIS 0.15E+00 1.4 0.00000134 -3800.0295427800 -6.35E-06
15 OT DIIS 0.15E+00 1.4 0.00000098 -3800.0295454424 -2.66E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001155 -0.0000001155
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001161
Total charge density g-space grids: -0.0000001161
Overlap energy of the core charge distribution: 0.00001253920044
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.17223835699951
Hartree energy: 4106.73826014490987
Exchange-correlation energy: -928.46597210148855
Total energy: -3800.02954544235763
outer SCF iter = 1 RMS gradient = 0.98E-06 energy = -3800.0295454424
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.029545442357630
MD| ***************************************************************************
MD| Step number 27860
MD| Time [fs] 13930.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.227450 22.775574
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002954544E+04 -0.380000045093E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00232005 -3795.0307669702 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00134470 -3797.9028624641 -2.87E+00
3 OT DIIS 0.15E+00 1.4 0.00053074 -3799.4809666926 -1.58E+00
4 OT DIIS 0.15E+00 1.4 0.00029646 -3799.8070042887 -3.26E-01
5 OT DIIS 0.15E+00 1.4 0.00017025 -3799.9419892761 -1.35E-01
6 OT DIIS 0.15E+00 1.4 0.00008966 -3799.9954424863 -5.35E-02
7 OT DIIS 0.15E+00 1.4 0.00004982 -3800.0096105708 -1.42E-02
8 OT DIIS 0.15E+00 1.4 0.00002595 -3800.0141697359 -4.56E-03
9 OT DIIS 0.15E+00 1.4 0.00001331 -3800.0154330195 -1.26E-03
10 OT DIIS 0.15E+00 1.5 0.00000852 -3800.0157066208 -2.74E-04
11 OT DIIS 0.15E+00 1.4 0.00000461 -3800.0158431186 -1.36E-04
12 OT DIIS 0.15E+00 1.4 0.00000269 -3800.0158816199 -3.85E-05
13 OT DIIS 0.15E+00 1.4 0.00000173 -3800.0158931460 -1.15E-05
14 OT DIIS 0.15E+00 1.4 0.00000114 -3800.0158975880 -4.44E-06
15 OT DIIS 0.15E+00 1.4 0.00000083 -3800.0158992399 -1.65E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998976 0.0000001024
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001018
Total charge density g-space grids: 0.0000001018
Overlap energy of the core charge distribution: 0.00001309152246
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.03435970316332
Hartree energy: 4106.86237534922111
Exchange-correlation energy: -928.43856300178061
Total energy: -3800.01589923985102
outer SCF iter = 1 RMS gradient = 0.83E-06 energy = -3800.0158992399
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.015899239851024
MD| ***************************************************************************
MD| Step number 27868
MD| Time [fs] 13934.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.598882 22.775691
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001589924E+04 -0.380000045312E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00238092 -3794.7433567777 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138034 -3797.7681225632 -3.02E+00
3 OT DIIS 0.15E+00 1.4 0.00054340 -3799.4308224308 -1.66E+00
4 OT DIIS 0.15E+00 1.4 0.00030591 -3799.7701936779 -3.39E-01
5 OT DIIS 0.15E+00 1.4 0.00017698 -3799.9132452567 -1.43E-01
6 OT DIIS 0.15E+00 1.4 0.00009154 -3799.9718765883 -5.86E-02
7 OT DIIS 0.15E+00 1.4 0.00005012 -3799.9867470045 -1.49E-02
8 OT DIIS 0.15E+00 1.4 0.00002620 -3799.9913204625 -4.57E-03
9 OT DIIS 0.15E+00 1.4 0.00001355 -3799.9925957243 -1.28E-03
10 OT DIIS 0.15E+00 1.4 0.00000848 -3799.9928874579 -2.92E-04
11 OT DIIS 0.15E+00 1.4 0.00000450 -3799.9930227327 -1.35E-04
12 OT DIIS 0.15E+00 1.4 0.00000294 -3799.9930545162 -3.18E-05
13 OT DIIS 0.15E+00 1.4 0.00000156 -3799.9930705487 -1.60E-05
14 OT DIIS 0.15E+00 1.4 0.00000105 -3799.9930739375 -3.39E-06
15 OT DIIS 0.15E+00 1.4 0.00000075 -3799.9930753426 -1.41E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999712 0.0000000288
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000282
Total charge density g-space grids: 0.0000000282
Overlap energy of the core charge distribution: 0.00001330510974
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.60082802575562
Hartree energy: 4106.47976747546090
Exchange-correlation energy: -928.59959976697257
Total energy: -3799.99307534262516
outer SCF iter = 1 RMS gradient = 0.75E-06 energy = -3799.9930753426
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.993075342625161
MD| ***************************************************************************
MD| Step number 27876
MD| Time [fs] 13938.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.469412 22.775789
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999307534E+04 -0.380000045208E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00256536 -3793.9200202640 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00148686 -3797.4317413885 -3.51E+00
3 OT DIIS 0.15E+00 1.4 0.00058513 -3799.3585906620 -1.93E+00
4 OT DIIS 0.15E+00 1.4 0.00032998 -3799.7504683831 -3.92E-01
5 OT DIIS 0.15E+00 1.4 0.00019497 -3799.9132908402 -1.63E-01
6 OT DIIS 0.15E+00 1.4 0.00010207 -3799.9839942854 -7.07E-02
7 OT DIIS 0.15E+00 1.4 0.00005579 -3800.0026775233 -1.87E-02
8 OT DIIS 0.15E+00 1.4 0.00002895 -3800.0084040732 -5.73E-03
9 OT DIIS 0.15E+00 1.4 0.00001492 -3800.0099700301 -1.57E-03
10 OT DIIS 0.15E+00 1.4 0.00000953 -3800.0103154443 -3.45E-04
11 OT DIIS 0.15E+00 1.4 0.00000509 -3800.0104872674 -1.72E-04
12 OT DIIS 0.15E+00 1.4 0.00000306 -3800.0105325119 -4.52E-05
13 OT DIIS 0.15E+00 1.4 0.00000184 -3800.0105483281 -1.58E-05
14 OT DIIS 0.15E+00 1.4 0.00000124 -3800.0105530552 -4.73E-06
15 OT DIIS 0.15E+00 1.4 0.00000091 -3800.0105550051 -1.95E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999836 0.0000000164
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000158
Total charge density g-space grids: 0.0000000158
Overlap energy of the core charge distribution: 0.00001192247712
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.23922527255581
Hartree energy: 4106.70375193349992
Exchange-correlation energy: -928.47945975170364
Total energy: -3800.01055500514940
outer SCF iter = 1 RMS gradient = 0.91E-06 energy = -3800.0105550051
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.010555005149399
MD| ***************************************************************************
MD| Step number 27884
MD| Time [fs] 13942.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.695207 22.775920
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001055501E+04 -0.380000045351E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00261486 -3793.7399562867 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00151328 -3797.3852929937 -3.65E+00
3 OT DIIS 0.15E+00 1.4 0.00059743 -3799.3784550142 -1.99E+00
4 OT DIIS 0.15E+00 1.4 0.00033545 -3799.7869336607 -4.08E-01
5 OT DIIS 0.15E+00 1.4 0.00019684 -3799.9555460111 -1.69E-01
6 OT DIIS 0.15E+00 1.4 0.00010311 -3800.0272890664 -7.17E-02
7 OT DIIS 0.15E+00 1.4 0.00005661 -3800.0462328669 -1.89E-02
8 OT DIIS 0.15E+00 1.4 0.00002963 -3800.0520773692 -5.84E-03
9 OT DIIS 0.15E+00 1.4 0.00001549 -3800.0537025330 -1.63E-03
10 OT DIIS 0.15E+00 1.4 0.00000962 -3800.0540882833 -3.86E-04
11 OT DIIS 0.15E+00 1.4 0.00000510 -3800.0542636377 -1.75E-04
12 OT DIIS 0.15E+00 1.4 0.00000328 -3800.0543053383 -4.17E-05
13 OT DIIS 0.15E+00 1.4 0.00000191 -3800.0543239945 -1.87E-05
14 OT DIIS 0.15E+00 1.4 0.00000124 -3800.0543292789 -5.28E-06
15 OT DIIS 0.15E+00 1.4 0.00000089 -3800.0543312188 -1.94E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000124 -0.0000000124
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000130
Total charge density g-space grids: -0.0000000130
Overlap energy of the core charge distribution: 0.00001460779403
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.27701233916923
Hartree energy: 4106.64057247338951
Exchange-correlation energy: -928.49784625714233
Total energy: -3800.05433121876740
outer SCF iter = 1 RMS gradient = 0.89E-06 energy = -3800.0543312188
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.054331218767402
MD| ***************************************************************************
MD| Step number 27892
MD| Time [fs] 13946.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.449449 22.776298
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005433122E+04 -0.380000046114E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00249062 -3794.3611719154 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00143698 -3797.6649989185 -3.30E+00
3 OT DIIS 0.15E+00 1.4 0.00056776 -3799.4545516576 -1.79E+00
4 OT DIIS 0.15E+00 1.4 0.00031732 -3799.8227857644 -3.68E-01
5 OT DIIS 0.15E+00 1.4 0.00018820 -3799.9708115999 -1.48E-01
6 OT DIIS 0.15E+00 1.4 0.00009851 -3800.0357073626 -6.49E-02
7 OT DIIS 0.15E+00 1.4 0.00005394 -3800.0528940225 -1.72E-02
8 OT DIIS 0.15E+00 1.4 0.00002828 -3800.0581688699 -5.27E-03
9 OT DIIS 0.15E+00 1.4 0.00001482 -3800.0596458244 -1.48E-03
10 OT DIIS 0.15E+00 1.4 0.00000923 -3800.0599994429 -3.54E-04
11 OT DIIS 0.15E+00 1.4 0.00000509 -3800.0601575586 -1.58E-04
12 OT DIIS 0.15E+00 1.4 0.00000281 -3800.0602069782 -4.94E-05
13 OT DIIS 0.15E+00 1.4 0.00000183 -3800.0602196432 -1.27E-05
14 OT DIIS 0.15E+00 1.4 0.00000121 -3800.0602247489 -5.11E-06
15 OT DIIS 0.15E+00 1.4 0.00000087 -3800.0602267780 -2.03E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000253 -0.0000000253
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000259
Total charge density g-space grids: -0.0000000259
Overlap energy of the core charge distribution: 0.00001186790302
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.88856189977105
Hartree energy: 4106.19329235188070
Exchange-correlation energy: -928.66800851554910
Total energy: -3800.06022677797182
outer SCF iter = 1 RMS gradient = 0.87E-06 energy = -3800.0602267780
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.060226777971820
MD| ***************************************************************************
MD| Step number 27900
MD| Time [fs] 13950.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.610986 22.776416
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380006022678E+04 -0.380000046958E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00235398 -3794.9230689764 -3.79E+03
2 OT DIIS 0.15E+00 1.3 0.00135994 -3797.8758100883 -2.95E+00
3 OT DIIS 0.15E+00 1.4 0.00053518 -3799.4823646461 -1.61E+00
4 OT DIIS 0.15E+00 1.4 0.00029916 -3799.8106642734 -3.28E-01
5 OT DIIS 0.15E+00 1.4 0.00017326 -3799.9461682622 -1.36E-01
6 OT DIIS 0.15E+00 1.4 0.00009050 -3800.0015607340 -5.54E-02
7 OT DIIS 0.15E+00 1.4 0.00005013 -3800.0160123594 -1.45E-02
8 OT DIIS 0.15E+00 1.4 0.00002632 -3800.0206049391 -4.59E-03
9 OT DIIS 0.15E+00 1.4 0.00001363 -3800.0219027750 -1.30E-03
10 OT DIIS 0.15E+00 1.4 0.00000862 -3800.0221952852 -2.93E-04
11 OT DIIS 0.15E+00 1.4 0.00000461 -3800.0223356422 -1.40E-04
12 OT DIIS 0.15E+00 1.4 0.00000278 -3800.0223726464 -3.70E-05
13 OT DIIS 0.15E+00 1.4 0.00000173 -3800.0223850577 -1.24E-05
14 OT DIIS 0.15E+00 1.4 0.00000111 -3800.0223893487 -4.29E-06
15 OT DIIS 0.15E+00 1.4 0.00000079 -3800.0223908682 -1.52E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000361 -0.0000000361
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000367
Total charge density g-space grids: -0.0000000367
Overlap energy of the core charge distribution: 0.00001067984601
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.57299951863934
Hartree energy: 4107.17934152222460
Exchange-correlation energy: -928.30065820695995
Total energy: -3800.02239086822919
outer SCF iter = 1 RMS gradient = 0.79E-06 energy = -3800.0223908682
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.022390868229195
MD| ***************************************************************************
MD| Step number 27908
MD| Time [fs] 13954.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.721047 22.776549
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002239087E+04 -0.380000047268E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00236170 -3794.8743572641 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00136631 -3797.8471902050 -2.97E+00
3 OT DIIS 0.15E+00 1.4 0.00053998 -3799.4733147919 -1.63E+00
4 OT DIIS 0.15E+00 1.4 0.00030219 -3799.8087924480 -3.35E-01
5 OT DIIS 0.15E+00 1.4 0.00017413 -3799.9486735366 -1.40E-01
6 OT DIIS 0.15E+00 1.4 0.00009069 -3800.0052197271 -5.65E-02
7 OT DIIS 0.15E+00 1.4 0.00005031 -3800.0197427828 -1.45E-02
8 OT DIIS 0.15E+00 1.4 0.00002660 -3800.0243464392 -4.60E-03
9 OT DIIS 0.15E+00 1.4 0.00001398 -3800.0256570511 -1.31E-03
10 OT DIIS 0.15E+00 1.4 0.00000850 -3800.0259824332 -3.25E-04
11 OT DIIS 0.15E+00 1.4 0.00000447 -3800.0261201708 -1.38E-04
12 OT DIIS 0.15E+00 1.4 0.00000302 -3800.0261499798 -2.98E-05
13 OT DIIS 0.15E+00 1.4 0.00000160 -3800.0261670613 -1.71E-05
14 OT DIIS 0.15E+00 1.4 0.00000106 -3800.0261708185 -3.76E-06
15 OT DIIS 0.15E+00 1.4 0.00000075 -3800.0261723332 -1.51E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999437 0.0000000563
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000557
Total charge density g-space grids: 0.0000000557
Overlap energy of the core charge distribution: 0.00001426965638
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.48549042130708
Hartree energy: 4106.53581248332739
Exchange-correlation energy: -928.57340512550365
Total energy: -3800.02617233319006
outer SCF iter = 1 RMS gradient = 0.75E-06 energy = -3800.0261723332
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.026172333190061
MD| ***************************************************************************
MD| Step number 27916
MD| Time [fs] 13958.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.327022 22.776627
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002617233E+04 -0.380000047631E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00244331 -3794.4960294162 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141814 -3797.6836708989 -3.19E+00
3 OT DIIS 0.15E+00 1.4 0.00055804 -3799.4401569741 -1.76E+00
4 OT DIIS 0.15E+00 1.4 0.00031251 -3799.7986759059 -3.59E-01
5 OT DIIS 0.15E+00 1.4 0.00018244 -3799.9461666060 -1.47E-01
6 OT DIIS 0.15E+00 1.4 0.00009493 -3800.0080106240 -6.18E-02
7 OT DIIS 0.15E+00 1.4 0.00005209 -3800.0239778592 -1.60E-02
8 OT DIIS 0.15E+00 1.4 0.00002741 -3800.0289196191 -4.94E-03
9 OT DIIS 0.15E+00 1.4 0.00001425 -3800.0303246591 -1.41E-03
10 OT DIIS 0.15E+00 1.4 0.00000908 -3800.0306435461 -3.19E-04
11 OT DIIS 0.15E+00 1.4 0.00000493 -3800.0307986015 -1.55E-04
12 OT DIIS 0.15E+00 1.4 0.00000273 -3800.0308448186 -4.62E-05
13 OT DIIS 0.15E+00 1.4 0.00000172 -3800.0308569863 -1.22E-05
14 OT DIIS 0.15E+00 1.4 0.00000117 -3800.0308612029 -4.22E-06
15 OT DIIS 0.15E+00 1.4 0.00000083 -3800.0308631046 -1.90E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998803 0.0000001197
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001191
Total charge density g-space grids: 0.0000001191
Overlap energy of the core charge distribution: 0.00001375351634
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.62779007453082
Hartree energy: 4106.40606686230785
Exchange-correlation energy: -928.59064941299812
Total energy: -3800.03086310462049
outer SCF iter = 1 RMS gradient = 0.83E-06 energy = -3800.0308631046
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.030863104620494
MD| ***************************************************************************
MD| Step number 27924
MD| Time [fs] 13962.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.437166 22.776720
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003086310E+04 -0.380000048059E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00249214 -3794.2792922757 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00144475 -3797.5934033203 -3.31E+00
3 OT DIIS 0.15E+00 1.4 0.00056757 -3799.4143862873 -1.82E+00
4 OT DIIS 0.15E+00 1.4 0.00031873 -3799.7838654551 -3.69E-01
5 OT DIIS 0.15E+00 1.4 0.00018491 -3799.9378281386 -1.54E-01
6 OT DIIS 0.15E+00 1.4 0.00009653 -3800.0012242993 -6.34E-02
7 OT DIIS 0.15E+00 1.4 0.00005341 -3800.0177432226 -1.65E-02
8 OT DIIS 0.15E+00 1.4 0.00002819 -3800.0229719439 -5.23E-03
9 OT DIIS 0.15E+00 1.4 0.00001480 -3800.0244638349 -1.49E-03
10 OT DIIS 0.15E+00 1.4 0.00000931 -3800.0248187618 -3.55E-04
11 OT DIIS 0.15E+00 1.4 0.00000500 -3800.0249857749 -1.67E-04
12 OT DIIS 0.15E+00 1.4 0.00000331 -3800.0250259633 -4.02E-05
13 OT DIIS 0.15E+00 1.4 0.00000194 -3800.0250462265 -2.03E-05
14 OT DIIS 0.15E+00 1.4 0.00000133 -3800.0250518696 -5.64E-06
15 OT DIIS 0.15E+00 1.4 0.00000099 -3800.0250543934 -2.52E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999997984 0.0000002016
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000002010
Total charge density g-space grids: 0.0000002010
Overlap energy of the core charge distribution: 0.00001350710621
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.19534038816801
Hartree energy: 4107.43128230062030
Exchange-correlation energy: -928.17760620735692
Total energy: -3800.02505439344077
outer SCF iter = 1 RMS gradient = 0.99E-06 energy = -3800.0250543934
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.025054393440769
MD| ***************************************************************************
MD| Step number 27932
MD| Time [fs] 13966.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.344423 22.776800
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002505439E+04 -0.380000048405E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00250537 -3794.2609461922 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00144870 -3797.6073682199 -3.35E+00
3 OT DIIS 0.15E+00 1.4 0.00056891 -3799.4309612567 -1.82E+00
4 OT DIIS 0.15E+00 1.4 0.00031986 -3799.8000861213 -3.69E-01
5 OT DIIS 0.15E+00 1.4 0.00018854 -3799.9521499508 -1.52E-01
6 OT DIIS 0.15E+00 1.4 0.00009887 -3800.0175325533 -6.54E-02
7 OT DIIS 0.15E+00 1.4 0.00005443 -3800.0348904482 -1.74E-02
8 OT DIIS 0.15E+00 1.4 0.00002844 -3800.0403153520 -5.42E-03
9 OT DIIS 0.15E+00 1.4 0.00001484 -3800.0418232021 -1.51E-03
10 OT DIIS 0.15E+00 1.4 0.00000933 -3800.0421741132 -3.51E-04
11 OT DIIS 0.15E+00 1.4 0.00000503 -3800.0423383797 -1.64E-04
12 OT DIIS 0.15E+00 1.4 0.00000295 -3800.0423838818 -4.55E-05
13 OT DIIS 0.15E+00 1.4 0.00000184 -3800.0423980755 -1.42E-05
14 OT DIIS 0.15E+00 1.4 0.00000120 -3800.0424030164 -4.94E-06
15 OT DIIS 0.15E+00 1.4 0.00000086 -3800.0424048357 -1.82E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998994 0.0000001006
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001000
Total charge density g-space grids: 0.0000001000
Overlap energy of the core charge distribution: 0.00001315375394
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.29237950806919
Hartree energy: 4105.91996911265232
Exchange-correlation energy: -928.78068222816705
Total energy: -3800.04240483566900
outer SCF iter = 1 RMS gradient = 0.86E-06 energy = -3800.0424048357
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.042404835669004
MD| ***************************************************************************
MD| Step number 27940
MD| Time [fs] 13970.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.853132 22.776951
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004240484E+04 -0.380000048994E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00250439 -3794.2515707650 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00144903 -3797.5959719108 -3.34E+00
3 OT DIIS 0.15E+00 1.4 0.00056994 -3799.4221830441 -1.83E+00
4 OT DIIS 0.15E+00 1.4 0.00032152 -3799.7935873322 -3.71E-01
5 OT DIIS 0.15E+00 1.4 0.00018808 -3799.9499176940 -1.56E-01
6 OT DIIS 0.15E+00 1.4 0.00009835 -3800.0156660248 -6.57E-02
7 OT DIIS 0.15E+00 1.4 0.00005451 -3800.0328236393 -1.72E-02
8 OT DIIS 0.15E+00 1.4 0.00002878 -3800.0382526158 -5.43E-03
9 OT DIIS 0.15E+00 1.4 0.00001504 -3800.0398010897 -1.55E-03
10 OT DIIS 0.15E+00 1.4 0.00000948 -3800.0401627217 -3.62E-04
11 OT DIIS 0.15E+00 1.4 0.00000520 -3800.0403326851 -1.70E-04
12 OT DIIS 0.15E+00 1.4 0.00000315 -3800.0403812434 -4.86E-05
13 OT DIIS 0.15E+00 1.4 0.00000206 -3800.0403975645 -1.63E-05
14 OT DIIS 0.15E+00 1.4 0.00000138 -3800.0404042717 -6.71E-06
15 OT DIIS 0.15E+00 1.4 0.00000103 -3800.0404070088 -2.74E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000000518 -0.0000000518
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000525
Total charge density g-space grids: -0.0000000525
Overlap energy of the core charge distribution: 0.00001215743577
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.51108162277615
Hartree energy: 4107.20212748192716
Exchange-correlation energy: -928.27954388892772
Total energy: -3800.04040700876703
outer SCF iter = 1 RMS gradient = 0.10E-05 energy = -3800.0404070088
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000072 -3800.0404089433 -1.93E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000000519 -0.0000000519
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000525
Total charge density g-space grids: -0.0000000525
Overlap energy of the core charge distribution: 0.00001215743577
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.51088294103556
Hartree energy: 4107.20229155640664
Exchange-correlation energy: -928.27951121621550
Total energy: -3800.04040894331592
outer SCF iter = 2 RMS gradient = 0.72E-06 energy = -3800.0404089433
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.040408943315924
MD| ***************************************************************************
MD| Step number 27948
MD| Time [fs] 13974.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.657403 22.777356
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004040894E+04 -0.380000049555E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00245100 -3794.5086750636 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141755 -3797.7098489125 -3.20E+00
3 OT DIIS 0.15E+00 1.4 0.00056085 -3799.4587509246 -1.75E+00
4 OT DIIS 0.15E+00 1.4 0.00031431 -3799.8195646420 -3.61E-01
5 OT DIIS 0.15E+00 1.4 0.00018176 -3799.9700521801 -1.50E-01
6 OT DIIS 0.15E+00 1.4 0.00009522 -3800.0313960366 -6.13E-02
7 OT DIIS 0.15E+00 1.4 0.00005278 -3800.0475204614 -1.61E-02
8 OT DIIS 0.15E+00 1.4 0.00002767 -3800.0526413390 -5.12E-03
9 OT DIIS 0.15E+00 1.4 0.00001445 -3800.0540741238 -1.43E-03
10 OT DIIS 0.15E+00 1.4 0.00000892 -3800.0544182794 -3.44E-04
11 OT DIIS 0.15E+00 1.4 0.00000483 -3800.0545695244 -1.51E-04
12 OT DIIS 0.15E+00 1.4 0.00000327 -3800.0546054635 -3.59E-05
13 OT DIIS 0.15E+00 1.4 0.00000173 -3800.0546267432 -2.13E-05
14 OT DIIS 0.15E+00 1.4 0.00000117 -3800.0546314337 -4.69E-06
15 OT DIIS 0.15E+00 1.4 0.00000087 -3800.0546334032 -1.97E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999714 0.0000000286
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000280
Total charge density g-space grids: 0.0000000280
Overlap energy of the core charge distribution: 0.00001405344384
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.44798329221612
Hartree energy: 4107.25373764968390
Exchange-correlation energy: -928.28228401651745
Total energy: -3800.05463340315237
outer SCF iter = 1 RMS gradient = 0.87E-06 energy = -3800.0546334032
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.054633403152366
MD| ***************************************************************************
MD| Step number 27956
MD| Time [fs] 13978.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.313475 22.777431
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005463340E+04 -0.380000050314E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00238638 -3794.8258211826 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137617 -3797.8583471952 -3.03E+00
3 OT DIIS 0.15E+00 1.4 0.00054482 -3799.4997815787 -1.64E+00
4 OT DIIS 0.15E+00 1.4 0.00030357 -3799.8408141947 -3.41E-01
5 OT DIIS 0.15E+00 1.4 0.00017831 -3799.9780647433 -1.37E-01
6 OT DIIS 0.15E+00 1.4 0.00009336 -3800.0364512390 -5.84E-02
7 OT DIIS 0.15E+00 1.4 0.00005146 -3800.0518264182 -1.54E-02
8 OT DIIS 0.15E+00 1.4 0.00002693 -3800.0566586542 -4.83E-03
9 OT DIIS 0.15E+00 1.4 0.00001395 -3800.0580092846 -1.35E-03
10 OT DIIS 0.15E+00 1.4 0.00000880 -3800.0583166374 -3.07E-04
11 OT DIIS 0.15E+00 1.4 0.00000486 -3800.0584600814 -1.43E-04
12 OT DIIS 0.15E+00 1.4 0.00000264 -3800.0585058518 -4.58E-05
13 OT DIIS 0.15E+00 1.4 0.00000170 -3800.0585171241 -1.13E-05
14 OT DIIS 0.15E+00 1.4 0.00000116 -3800.0585213985 -4.27E-06
15 OT DIIS 0.15E+00 1.4 0.00000083 -3800.0585233398 -1.94E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000294 -0.0000000294
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000300
Total charge density g-space grids: -0.0000000300
Overlap energy of the core charge distribution: 0.00001132642866
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.34911474460887
Hartree energy: 4105.86892478481514
Exchange-correlation energy: -928.80248981362661
Total energy: -3800.05852333975145
outer SCF iter = 1 RMS gradient = 0.83E-06 energy = -3800.0585233398
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.058523339751446
MD| ***************************************************************************
MD| Step number 27964
MD| Time [fs] 13982.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.130636 22.777761
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005852334E+04 -0.380000051127E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00239463 -3794.7240133249 -3.79E+03
2 OT DIIS 0.15E+00 1.3 0.00138550 -3797.7812804743 -3.06E+00
3 OT DIIS 0.15E+00 1.4 0.00054717 -3799.4524514466 -1.67E+00
4 OT DIIS 0.15E+00 1.4 0.00030592 -3799.7965318921 -3.44E-01
5 OT DIIS 0.15E+00 1.4 0.00017965 -3799.9363993838 -1.40E-01
6 OT DIIS 0.15E+00 1.4 0.00009330 -3799.9963813629 -6.00E-02
7 OT DIIS 0.15E+00 1.4 0.00005127 -3800.0118618862 -1.55E-02
8 OT DIIS 0.15E+00 1.4 0.00002683 -3800.0166864985 -4.82E-03
9 OT DIIS 0.15E+00 1.4 0.00001394 -3800.0180330719 -1.35E-03
10 OT DIIS 0.15E+00 1.4 0.00000880 -3800.0183412186 -3.08E-04
11 OT DIIS 0.15E+00 1.4 0.00000472 -3800.0184880820 -1.47E-04
12 OT DIIS 0.15E+00 1.4 0.00000297 -3800.0185253982 -3.73E-05
13 OT DIIS 0.15E+00 1.4 0.00000179 -3800.0185406753 -1.53E-05
14 OT DIIS 0.15E+00 1.4 0.00000122 -3800.0185452624 -4.59E-06
15 OT DIIS 0.15E+00 1.4 0.00000090 -3800.0185472736 -2.01E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999908 0.0000000092
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000086
Total charge density g-space grids: 0.0000000086
Overlap energy of the core charge distribution: 0.00001140156430
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.66368665102164
Hartree energy: 4107.81706624972230
Exchange-correlation energy: -928.02522719388583
Total energy: -3800.01854727355612
outer SCF iter = 1 RMS gradient = 0.90E-06 energy = -3800.0185472736
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.018547273556123
MD| ***************************************************************************
MD| Step number 27972
MD| Time [fs] 13986.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 26.962068 22.778346
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001854727E+04 -0.380000051379E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00244973 -3794.4695441229 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141627 -3797.6677456985 -3.20E+00
3 OT DIIS 0.15E+00 1.4 0.00055752 -3799.4119307479 -1.74E+00
4 OT DIIS 0.15E+00 1.4 0.00031403 -3799.7671236721 -3.55E-01
5 OT DIIS 0.15E+00 1.4 0.00018283 -3799.9164691041 -1.49E-01
6 OT DIIS 0.15E+00 1.4 0.00009520 -3799.9786746343 -6.22E-02
7 OT DIIS 0.15E+00 1.4 0.00005269 -3799.9947416977 -1.61E-02
8 OT DIIS 0.15E+00 1.4 0.00002770 -3799.9998225209 -5.08E-03
9 OT DIIS 0.15E+00 1.4 0.00001447 -3800.0012620723 -1.44E-03
10 OT DIIS 0.15E+00 1.4 0.00000912 -3800.0015997524 -3.38E-04
11 OT DIIS 0.15E+00 1.4 0.00000493 -3800.0017596329 -1.60E-04
12 OT DIIS 0.15E+00 1.4 0.00000333 -3800.0017978499 -3.82E-05
13 OT DIIS 0.15E+00 1.4 0.00000189 -3800.0018193378 -2.15E-05
14 OT DIIS 0.15E+00 1.4 0.00000131 -3800.0018249378 -5.60E-06
15 OT DIIS 0.15E+00 1.4 0.00000099 -3800.0018274085 -2.47E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000226 -0.0000000226
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000232
Total charge density g-space grids: -0.0000000232
Overlap energy of the core charge distribution: 0.00001526967735
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.68063778106171
Hartree energy: 4105.67105916888340
Exchange-correlation energy: -928.87945524615975
Total energy: -3800.00182740851506
outer SCF iter = 1 RMS gradient = 0.99E-06 energy = -3800.0018274085
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.001827408515055
MD| ***************************************************************************
MD| Step number 27980
MD| Time [fs] 13990.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.246141 22.778691
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000182741E+04 -0.380000051398E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00252594 -3794.1205136019 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00145886 -3797.5214329342 -3.40E+00
3 OT DIIS 0.15E+00 1.4 0.00057057 -3799.3678257729 -1.85E+00
4 OT DIIS 0.15E+00 1.4 0.00032221 -3799.7395798631 -3.72E-01
5 OT DIIS 0.15E+00 1.4 0.00018888 -3799.8964153885 -1.57E-01
6 OT DIIS 0.15E+00 1.4 0.00009867 -3799.9627493945 -6.63E-02
7 OT DIIS 0.15E+00 1.4 0.00005477 -3799.9799527094 -1.72E-02
8 OT DIIS 0.15E+00 1.4 0.00002914 -3799.9854114333 -5.46E-03
9 OT DIIS 0.15E+00 1.4 0.00001521 -3799.9870018361 -1.59E-03
10 OT DIIS 0.15E+00 1.4 0.00000955 -3799.9873746025 -3.73E-04
11 OT DIIS 0.15E+00 1.4 0.00000534 -3799.9875446360 -1.70E-04
12 OT DIIS 0.15E+00 1.4 0.00000296 -3799.9876007462 -5.61E-05
13 OT DIIS 0.15E+00 1.4 0.00000200 -3799.9876151011 -1.44E-05
14 OT DIIS 0.15E+00 1.4 0.00000141 -3799.9876214288 -6.33E-06
15 OT DIIS 0.15E+00 1.4 0.00000101 -3799.9876247347 -3.31E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000000565 -0.0000000565
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000571
Total charge density g-space grids: -0.0000000571
Overlap energy of the core charge distribution: 0.00001221546122
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.08167182308944
Hartree energy: 4106.83792326207913
Exchange-correlation energy: -928.43314765338721
Total energy: -3799.98762473473562
outer SCF iter = 1 RMS gradient = 0.10E-05 energy = -3799.9876247347
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000071 -3799.9876267400 -2.01E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000000565 -0.0000000565
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000572
Total charge density g-space grids: -0.0000000572
Overlap energy of the core charge distribution: 0.00001221546122
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.08116364061789
Hartree energy: 4106.83834567031681
Exchange-correlation energy: -928.43306388444284
Total energy: -3799.98762674002501
outer SCF iter = 2 RMS gradient = 0.71E-06 energy = -3799.9876267400
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.987626740025007
MD| ***************************************************************************
MD| Step number 27988
MD| Time [fs] 13994.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.895709 22.779127
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998762674E+04 -0.380000051218E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00255013 -3794.0209519446 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00147505 -3797.4873968896 -3.47E+00
3 OT DIIS 0.15E+00 1.4 0.00058084 -3799.3795836165 -1.89E+00
4 OT DIIS 0.15E+00 1.4 0.00032675 -3799.7645881597 -3.85E-01
5 OT DIIS 0.15E+00 1.4 0.00019179 -3799.9247445437 -1.60E-01
6 OT DIIS 0.15E+00 1.4 0.00010018 -3799.9931276781 -6.84E-02
7 OT DIIS 0.15E+00 1.5 0.00005516 -3800.0110566266 -1.79E-02
8 OT DIIS 0.15E+00 1.4 0.00002881 -3800.0166591492 -5.60E-03
9 OT DIIS 0.15E+00 1.4 0.00001495 -3800.0182176904 -1.56E-03
10 OT DIIS 0.15E+00 1.4 0.00000947 -3800.0185728205 -3.55E-04
11 OT DIIS 0.15E+00 1.4 0.00000505 -3800.0187443160 -1.71E-04
12 OT DIIS 0.15E+00 1.4 0.00000329 -3800.0187852688 -4.10E-05
13 OT DIIS 0.15E+00 1.4 0.00000177 -3800.0188053626 -2.01E-05
14 OT DIIS 0.15E+00 1.4 0.00000116 -3800.0188098175 -4.45E-06
15 OT DIIS 0.15E+00 1.4 0.00000084 -3800.0188114740 -1.66E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000190 -0.0000000190
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000197
Total charge density g-space grids: -0.0000000197
Overlap energy of the core charge distribution: 0.00001247888597
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.17983895261023
Hartree energy: 4107.47915705483138
Exchange-correlation energy: -928.20373557836047
Total energy: -3800.01881147401127
outer SCF iter = 1 RMS gradient = 0.84E-06 energy = -3800.0188114740
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.018811474011272
MD| ***************************************************************************
MD| Step number 27996
MD| Time [fs] 13998.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.364101 22.779208
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001881147E+04 -0.380000051473E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00248583 -3794.3670648701 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00143111 -3797.6549771745 -3.29E+00
3 OT DIIS 0.15E+00 1.4 0.00056687 -3799.4262133712 -1.77E+00
4 OT DIIS 0.15E+00 1.4 0.00031655 -3799.7938895054 -3.68E-01
5 OT DIIS 0.15E+00 1.4 0.00018647 -3799.9430131537 -1.49E-01
6 OT DIIS 0.15E+00 1.4 0.00009782 -3800.0071099856 -6.41E-02
7 OT DIIS 0.15E+00 1.4 0.00005400 -3800.0240899414 -1.70E-02
8 OT DIIS 0.15E+00 1.4 0.00002832 -3800.0294254232 -5.34E-03
9 OT DIIS 0.15E+00 1.4 0.00001478 -3800.0309150196 -1.49E-03
10 OT DIIS 0.15E+00 1.4 0.00000927 -3800.0312638777 -3.49E-04
11 OT DIIS 0.15E+00 1.4 0.00000514 -3800.0314240741 -1.60E-04
12 OT DIIS 0.15E+00 1.4 0.00000297 -3800.0314739325 -4.99E-05
13 OT DIIS 0.15E+00 1.4 0.00000197 -3800.0314882627 -1.43E-05
14 OT DIIS 0.15E+00 1.4 0.00000135 -3800.0314943907 -6.13E-06
15 OT DIIS 0.15E+00 1.4 0.00000098 -3800.0314971715 -2.78E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998922 0.0000001078
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001072
Total charge density g-space grids: 0.0000001072
Overlap energy of the core charge distribution: 0.00001194704629
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.39595102734165
Hartree energy: 4105.87178866991235
Exchange-correlation energy: -928.82516443384100
Total energy: -3800.03149717151928
outer SCF iter = 1 RMS gradient = 0.98E-06 energy = -3800.0314971715
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.031497171519277
MD| ***************************************************************************
MD| Step number 28004
MD| Time [fs] 14002.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.477079 22.779305
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003149717E+04 -0.380000051905E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00240630 -3794.6980724038 -3.79E+03
2 OT DIIS 0.15E+00 1.3 0.00139080 -3797.7842357596 -3.09E+00
3 OT DIIS 0.15E+00 1.4 0.00055059 -3799.4659431049 -1.68E+00
4 OT DIIS 0.15E+00 1.4 0.00030657 -3799.8160758488 -3.50E-01
5 OT DIIS 0.15E+00 1.4 0.00017846 -3799.9583697621 -1.42E-01
6 OT DIIS 0.15E+00 1.4 0.00009455 -3800.0168359091 -5.85E-02
7 OT DIIS 0.15E+00 1.4 0.00005254 -3800.0326756264 -1.58E-02
8 OT DIIS 0.15E+00 1.4 0.00002759 -3800.0377381093 -5.06E-03
9 OT DIIS 0.15E+00 1.4 0.00001429 -3800.0391602893 -1.42E-03
10 OT DIIS 0.15E+00 1.4 0.00000899 -3800.0394839884 -3.24E-04
11 OT DIIS 0.15E+00 1.4 0.00000499 -3800.0396336834 -1.50E-04
12 OT DIIS 0.15E+00 1.4 0.00000275 -3800.0396818682 -4.82E-05
13 OT DIIS 0.15E+00 1.4 0.00000183 -3800.0396938293 -1.20E-05
14 OT DIIS 0.15E+00 1.4 0.00000122 -3800.0396990525 -5.22E-06
15 OT DIIS 0.15E+00 1.4 0.00000087 -3800.0397012225 -2.17E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999606 0.0000000394
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000387
Total charge density g-space grids: 0.0000000387
Overlap energy of the core charge distribution: 0.00001142610669
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.89459037159031
Hartree energy: 4107.64139373893886
Exchange-correlation energy: -928.10161237714829
Total energy: -3800.03970122248984
outer SCF iter = 1 RMS gradient = 0.87E-06 energy = -3800.0397012225
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.039701222489839
MD| ***************************************************************************
MD| Step number 28012
MD| Time [fs] 14006.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.453790 22.779399
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003970122E+04 -0.380000052450E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00239258 -3794.7219517200 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138658 -3797.7749593359 -3.05E+00
3 OT DIIS 0.15E+00 1.4 0.00054919 -3799.4537185148 -1.68E+00
4 OT DIIS 0.15E+00 1.4 0.00030654 -3799.8025051615 -3.49E-01
5 OT DIIS 0.15E+00 1.4 0.00017637 -3799.9473015065 -1.45E-01
6 OT DIIS 0.15E+00 1.4 0.00009294 -3800.0052448279 -5.79E-02
7 OT DIIS 0.15E+00 1.4 0.00005167 -3800.0206758372 -1.54E-02
8 OT DIIS 0.15E+00 1.4 0.00002701 -3800.0256185125 -4.94E-03
9 OT DIIS 0.15E+00 1.4 0.00001405 -3800.0269873448 -1.37E-03
10 OT DIIS 0.15E+00 1.4 0.00000856 -3800.0273177443 -3.30E-04
11 OT DIIS 0.15E+00 1.4 0.00000472 -3800.0274541401 -1.36E-04
12 OT DIIS 0.15E+00 1.4 0.00000318 -3800.0274891675 -3.50E-05
13 OT DIIS 0.15E+00 1.4 0.00000162 -3800.0275097916 -2.06E-05
14 OT DIIS 0.15E+00 1.4 0.00000109 -3800.0275139643 -4.17E-06
15 OT DIIS 0.15E+00 1.4 0.00000079 -3800.0275157437 -1.78E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999740 0.0000000260
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000254
Total charge density g-space grids: 0.0000000254
Overlap energy of the core charge distribution: 0.00001512837052
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.75398715046322
Hartree energy: 4106.31579348210380
Exchange-correlation energy: -928.62322712262176
Total energy: -3800.02751574366175
outer SCF iter = 1 RMS gradient = 0.79E-06 energy = -3800.0275157437
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.027515743661752
MD| ***************************************************************************
MD| Step number 28020
MD| Time [fs] 14010.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.256508 22.779466
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002751574E+04 -0.380000052825E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00242279 -3794.5928297628 -3.79E+03
2 OT DIIS 0.15E+00 1.3 0.00139805 -3797.7195802614 -3.13E+00
3 OT DIIS 0.15E+00 1.4 0.00054946 -3799.4150619068 -1.70E+00
4 OT DIIS 0.15E+00 1.4 0.00030750 -3799.7611875500 -3.46E-01
5 OT DIIS 0.15E+00 1.4 0.00017918 -3799.9042610462 -1.43E-01
6 OT DIIS 0.15E+00 1.4 0.00009316 -3799.9640265305 -5.98E-02
7 OT DIIS 0.15E+00 1.4 0.00005127 -3799.9794176050 -1.54E-02
8 OT DIIS 0.15E+00 1.4 0.00002687 -3799.9842200665 -4.80E-03
9 OT DIIS 0.15E+00 1.4 0.00001386 -3799.9855697005 -1.35E-03
10 OT DIIS 0.15E+00 1.4 0.00000877 -3799.9858709596 -3.01E-04
11 OT DIIS 0.15E+00 1.4 0.00000472 -3799.9860152996 -1.44E-04
12 OT DIIS 0.15E+00 1.4 0.00000282 -3799.9860544056 -3.91E-05
13 OT DIIS 0.15E+00 1.4 0.00000175 -3799.9860674701 -1.31E-05
14 OT DIIS 0.15E+00 1.4 0.00000117 -3799.9860718321 -4.36E-06
15 OT DIIS 0.15E+00 1.4 0.00000085 -3799.9860736175 -1.79E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999904 0.0000000096
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000090
Total charge density g-space grids: 0.0000000090
Overlap energy of the core charge distribution: 0.00001143578780
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.41606748412141
Hartree energy: 4106.60305238580440
Exchange-correlation energy: -928.53112054120561
Total energy: -3799.98607361746963
outer SCF iter = 1 RMS gradient = 0.85E-06 energy = -3799.9860736175
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.986073617469629
MD| ***************************************************************************
MD| Step number 28028
MD| Time [fs] 14014.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.286234 22.779536
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998607362E+04 -0.380000052625E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00250269 -3794.2221773242 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00144645 -3797.5605288213 -3.34E+00
3 OT DIIS 0.15E+00 1.4 0.00056776 -3799.3778350613 -1.82E+00
4 OT DIIS 0.15E+00 1.4 0.00031940 -3799.7453357131 -3.68E-01
5 OT DIIS 0.15E+00 1.4 0.00018863 -3799.8970515442 -1.52E-01
6 OT DIIS 0.15E+00 1.4 0.00009795 -3799.9631637418 -6.61E-02
7 OT DIIS 0.15E+00 1.4 0.00005340 -3799.9802874931 -1.71E-02
8 OT DIIS 0.15E+00 1.4 0.00002785 -3799.9854980371 -5.21E-03
9 OT DIIS 0.15E+00 1.4 0.00001449 -3799.9869438670 -1.45E-03
10 OT DIIS 0.15E+00 1.4 0.00000924 -3799.9872745529 -3.31E-04
11 OT DIIS 0.15E+00 1.4 0.00000498 -3799.9874373585 -1.63E-04
12 OT DIIS 0.15E+00 1.4 0.00000317 -3799.9874792339 -4.19E-05
13 OT DIIS 0.15E+00 1.4 0.00000186 -3799.9874974575 -1.82E-05
14 OT DIIS 0.15E+00 1.4 0.00000129 -3799.9875025430 -5.09E-06
15 OT DIIS 0.15E+00 1.4 0.00000096 -3799.9875047949 -2.25E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999562 0.0000000438
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000432
Total charge density g-space grids: 0.0000000432
Overlap energy of the core charge distribution: 0.00001326934328
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.02824906498790
Hartree energy: 4106.88469009221899
Exchange-correlation energy: -928.42637283946715
Total energy: -3799.98750479489445
outer SCF iter = 1 RMS gradient = 0.96E-06 energy = -3799.9875047949
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.987504794894448
MD| ***************************************************************************
MD| Step number 28036
MD| Time [fs] 14018.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.497166 22.779636
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998750479E+04 -0.380000052444E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00256956 -3793.9068997364 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00148709 -3797.4285689542 -3.52E+00
3 OT DIIS 0.15E+00 1.4 0.00058296 -3799.3516045636 -1.92E+00
4 OT DIIS 0.15E+00 1.4 0.00032698 -3799.7393247344 -3.88E-01
5 OT DIIS 0.15E+00 1.4 0.00019326 -3799.8978260807 -1.59E-01
6 OT DIIS 0.15E+00 1.4 0.00010141 -3799.9666625754 -6.88E-02
7 OT DIIS 0.15E+00 1.4 0.00005566 -3799.9849996316 -1.83E-02
8 OT DIIS 0.15E+00 1.4 0.00002924 -3799.9906781720 -5.68E-03
9 OT DIIS 0.15E+00 1.4 0.00001537 -3799.9922756354 -1.60E-03
10 OT DIIS 0.15E+00 1.4 0.00000975 -3799.9926530526 -3.77E-04
11 OT DIIS 0.15E+00 1.4 0.00000533 -3799.9928342557 -1.81E-04
12 OT DIIS 0.15E+00 1.4 0.00000310 -3799.9928874470 -5.32E-05
13 OT DIIS 0.15E+00 1.4 0.00000203 -3799.9929032698 -1.58E-05
14 OT DIIS 0.15E+00 1.4 0.00000139 -3799.9929096172 -6.35E-06
15 OT DIIS 0.15E+00 1.4 0.00000103 -3799.9929123980 -2.78E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1779.9999998831 0.0000001169
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001163
Total charge density g-space grids: 0.0000001163
Overlap energy of the core charge distribution: 0.00001610871568
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.23099876734068
Hartree energy: 4106.73316649166100
Exchange-correlation energy: -928.48300938372836
Total energy: -3799.99291239798913
outer SCF iter = 1 RMS gradient = 0.10E-05 energy = -3799.9929123980
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000071 -3799.9929143879 -1.99E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1779.9999998831 0.0000001169
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001163
Total charge density g-space grids: 0.0000001163
Overlap energy of the core charge distribution: 0.00001610871568
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.23159290497870
Hartree energy: 4106.73269805587643
Exchange-correlation energy: -928.48313707552018
Total energy: -3799.99291438792807
outer SCF iter = 2 RMS gradient = 0.71E-06 energy = -3799.9929143879
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.992914387928067
MD| ***************************************************************************
MD| Step number 28044
MD| Time [fs] 14022.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.203104 22.779971
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999291439E+04 -0.380000052338E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00253368 -3794.1467496950 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00146371 -3797.5674150236 -3.42E+00
3 OT DIIS 0.15E+00 1.4 0.00057744 -3799.4274887174 -1.86E+00
4 OT DIIS 0.15E+00 1.4 0.00032474 -3799.8079266714 -3.80E-01
5 OT DIIS 0.15E+00 1.4 0.00019178 -3799.9642752399 -1.56E-01
6 OT DIIS 0.15E+00 1.4 0.00009979 -3800.0322031107 -6.79E-02
7 OT DIIS 0.15E+00 1.4 0.00005433 -3800.0499160695 -1.77E-02
8 OT DIIS 0.15E+00 1.4 0.00002823 -3800.0552936052 -5.38E-03
9 OT DIIS 0.15E+00 1.4 0.00001464 -3800.0567723909 -1.48E-03
10 OT DIIS 0.15E+00 1.4 0.00000923 -3800.0571101039 -3.38E-04
11 OT DIIS 0.15E+00 1.4 0.00000498 -3800.0572701385 -1.60E-04
12 OT DIIS 0.15E+00 1.4 0.00000302 -3800.0573136739 -4.35E-05
13 OT DIIS 0.15E+00 1.4 0.00000185 -3800.0573291541 -1.55E-05
14 OT DIIS 0.15E+00 1.4 0.00000126 -3800.0573341353 -4.98E-06
15 OT DIIS 0.15E+00 1.4 0.00000092 -3800.0573362472 -2.11E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998740 0.0000001260
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001254
Total charge density g-space grids: 0.0000001254
Overlap energy of the core charge distribution: 0.00001278331281
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.59313859359190
Hartree energy: 4106.40052609199938
Exchange-correlation energy: -928.57692933414842
Total energy: -3800.05733624722143
outer SCF iter = 1 RMS gradient = 0.92E-06 energy = -3800.0573362472
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.057336247221428
MD| ***************************************************************************
MD| Step number 28052
MD| Time [fs] 14026.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.907185 22.780266
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005733625E+04 -0.380000053125E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00245630 -3794.5200416523 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141487 -3797.7306899650 -3.21E+00
3 OT DIIS 0.15E+00 1.4 0.00055923 -3799.4630327623 -1.73E+00
4 OT DIIS 0.15E+00 1.4 0.00031319 -3799.8200429523 -3.57E-01
5 OT DIIS 0.15E+00 1.4 0.00018349 -3799.9667313629 -1.47E-01
6 OT DIIS 0.15E+00 1.4 0.00009636 -3800.0286030954 -6.19E-02
7 OT DIIS 0.15E+00 1.4 0.00005367 -3800.0449906295 -1.64E-02
8 OT DIIS 0.15E+00 1.4 0.00002835 -3800.0502346335 -5.24E-03
9 OT DIIS 0.15E+00 1.4 0.00001489 -3800.0517223222 -1.49E-03
10 OT DIIS 0.15E+00 1.4 0.00000906 -3800.0520871143 -3.65E-04
11 OT DIIS 0.15E+00 1.4 0.00000491 -3800.0522399921 -1.53E-04
12 OT DIIS 0.15E+00 1.4 0.00000294 -3800.0522824238 -4.24E-05
13 OT DIIS 0.15E+00 1.4 0.00000192 -3800.0522956421 -1.32E-05
14 OT DIIS 0.15E+00 1.4 0.00000118 -3800.0523013807 -5.74E-06
15 OT DIIS 0.15E+00 1.4 0.00000082 -3800.0523032113 -1.83E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999904 0.0000000096
Core density on regular grids: 1779.9999999993 -0.0000000007
Total charge density on r-space grids: 0.0000000089
Total charge density g-space grids: 0.0000000089
Overlap energy of the core charge distribution: 0.00001358181556
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.49659176849900
Hartree energy: 4107.18962577287311
Exchange-correlation energy: -928.26444995250222
Total energy: -3800.05230321129329
outer SCF iter = 1 RMS gradient = 0.82E-06 energy = -3800.0523032113
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.052303211293292
MD| ***************************************************************************
MD| Step number 28060
MD| Time [fs] 14030.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.171628 22.780458
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005230321E+04 -0.380000053841E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00244873 -3794.5464110014 -3.79E+03
2 OT DIIS 0.15E+00 1.3 0.00140892 -3797.7353453006 -3.19E+00
3 OT DIIS 0.15E+00 1.4 0.00055867 -3799.4519449253 -1.72E+00
4 OT DIIS 0.15E+00 1.4 0.00031150 -3799.8090782896 -3.57E-01
5 OT DIIS 0.15E+00 1.4 0.00018257 -3799.9540762087 -1.45E-01
6 OT DIIS 0.15E+00 1.4 0.00009604 -3800.0155327563 -6.15E-02
7 OT DIIS 0.15E+00 1.4 0.00005321 -3800.0319673564 -1.64E-02
8 OT DIIS 0.15E+00 1.4 0.00002774 -3800.0371954485 -5.23E-03
9 OT DIIS 0.15E+00 1.4 0.00001434 -3800.0386378168 -1.44E-03
10 OT DIIS 0.15E+00 1.4 0.00000906 -3800.0389629163 -3.25E-04
11 OT DIIS 0.15E+00 1.4 0.00000491 -3800.0391185722 -1.56E-04
12 OT DIIS 0.15E+00 1.4 0.00000318 -3800.0391584617 -3.99E-05
13 OT DIIS 0.15E+00 1.4 0.00000193 -3800.0391765383 -1.81E-05
14 OT DIIS 0.15E+00 1.4 0.00000131 -3800.0391822803 -5.74E-06
15 OT DIIS 0.15E+00 1.4 0.00000099 -3800.0391846498 -2.37E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000971 -0.0000000971
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000977
Total charge density g-space grids: -0.0000000977
Overlap energy of the core charge distribution: 0.00001193395739
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.22855809404882
Hartree energy: 4106.68135833175347
Exchange-correlation energy: -928.47502862757960
Total energy: -3800.03918464979870
outer SCF iter = 1 RMS gradient = 0.99E-06 energy = -3800.0391846498
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.039184649798699
MD| ***************************************************************************
MD| Step number 28068
MD| Time [fs] 14034.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.750903 22.780592
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003918465E+04 -0.380000054374E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00244066 -3794.5812400080 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140596 -3797.7515539240 -3.17E+00
3 OT DIIS 0.15E+00 1.4 0.00055749 -3799.4626699747 -1.71E+00
4 OT DIIS 0.15E+00 1.4 0.00031149 -3799.8184406936 -3.56E-01
5 OT DIIS 0.15E+00 1.4 0.00018570 -3799.9611878154 -1.43E-01
6 OT DIIS 0.15E+00 1.4 0.00009657 -3800.0253208778 -6.41E-02
7 OT DIIS 0.15E+00 1.4 0.00005291 -3800.0419792314 -1.67E-02
8 OT DIIS 0.15E+00 1.4 0.00002809 -3800.0470922925 -5.11E-03
9 OT DIIS 0.15E+00 1.4 0.00001492 -3800.0485600958 -1.47E-03
10 OT DIIS 0.15E+00 1.4 0.00000942 -3800.0489230783 -3.63E-04
11 OT DIIS 0.15E+00 1.4 0.00000531 -3800.0490917509 -1.69E-04
12 OT DIIS 0.15E+00 1.4 0.00000316 -3800.0491463298 -5.46E-05
13 OT DIIS 0.15E+00 1.4 0.00000214 -3800.0491634227 -1.71E-05
14 OT DIIS 0.15E+00 1.4 0.00000154 -3800.0491707365 -7.31E-06
15 OT DIIS 0.15E+00 1.4 0.00000111 -3800.0491749741 -4.24E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000000661 -0.0000000661
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000667
Total charge density g-space grids: -0.0000000667
Overlap energy of the core charge distribution: 0.00001275008181
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.66474802823359
Hartree energy: 4106.36589869955424
Exchange-correlation energy: -928.60575007003445
Total energy: -3800.04917497414226
outer SCF iter = 1 RMS gradient = 0.11E-05 energy = -3800.0491749741
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000079 -3800.0491775110 -2.54E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000000661 -0.0000000661
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000667
Total charge density g-space grids: -0.0000000667
Overlap energy of the core charge distribution: 0.00001275008181
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.66503625882251
Hartree energy: 4106.36564390960120
Exchange-correlation energy: -928.60578604757177
Total energy: -3800.04917751104358
outer SCF iter = 2 RMS gradient = 0.79E-06 energy = -3800.0491775110
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.049177511043581
MD| ***************************************************************************
MD| Step number 28076
MD| Time [fs] 14038.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.584115 22.780979
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004917751E+04 -0.380000055045E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00240819 -3794.6559481348 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139498 -3797.7501605838 -3.09E+00
3 OT DIIS 0.15E+00 1.4 0.00054835 -3799.4457484212 -1.70E+00
4 OT DIIS 0.15E+00 1.4 0.00030629 -3799.7911940065 -3.45E-01
5 OT DIIS 0.15E+00 1.4 0.00018109 -3799.9308041936 -1.40E-01
6 OT DIIS 0.15E+00 1.4 0.00009453 -3799.9917670247 -6.10E-02
7 OT DIIS 0.15E+00 1.4 0.00005150 -3800.0077607079 -1.60E-02
8 OT DIIS 0.15E+00 1.4 0.00002703 -3800.0126092217 -4.85E-03
9 OT DIIS 0.15E+00 1.4 0.00001407 -3800.0139734889 -1.36E-03
10 OT DIIS 0.15E+00 1.4 0.00000892 -3800.0142864204 -3.13E-04
11 OT DIIS 0.15E+00 1.4 0.00000481 -3800.0144366415 -1.50E-04
12 OT DIIS 0.15E+00 1.4 0.00000277 -3800.0144789285 -4.23E-05
13 OT DIIS 0.15E+00 1.4 0.00000172 -3800.0144913782 -1.24E-05
14 OT DIIS 0.15E+00 1.4 0.00000115 -3800.0144955143 -4.14E-06
15 OT DIIS 0.15E+00 1.4 0.00000081 -3800.0144972130 -1.70E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000612 -0.0000000612
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000619
Total charge density g-space grids: -0.0000000619
Overlap energy of the core charge distribution: 0.00001403216056
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.67919127007008
Hartree energy: 4107.82900343959682
Exchange-correlation energy: -928.04862157284765
Total energy: -3800.01449721299832
outer SCF iter = 1 RMS gradient = 0.81E-06 energy = -3800.0144972130
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.014497212998322
MD| ***************************************************************************
MD| Step number 28084
MD| Time [fs] 14042.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.401877 22.781065
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001449721E+04 -0.380000055237E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00241924 -3794.6224942557 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140088 -3797.7434844301 -3.12E+00
3 OT DIIS 0.15E+00 1.4 0.00055291 -3799.4539737342 -1.71E+00
4 OT DIIS 0.15E+00 1.4 0.00030989 -3799.8057786043 -3.52E-01
5 OT DIIS 0.15E+00 1.4 0.00017908 -3799.9526684870 -1.47E-01
6 OT DIIS 0.15E+00 1.4 0.00009354 -3800.0123443785 -5.97E-02
7 OT DIIS 0.15E+00 1.4 0.00005134 -3800.0279067721 -1.56E-02
8 OT DIIS 0.15E+00 1.4 0.00002679 -3800.0327192172 -4.81E-03
9 OT DIIS 0.15E+00 1.4 0.00001399 -3800.0340522363 -1.33E-03
10 OT DIIS 0.15E+00 1.4 0.00000876 -3800.0343672996 -3.15E-04
11 OT DIIS 0.15E+00 1.4 0.00000466 -3800.0345134869 -1.46E-04
12 OT DIIS 0.15E+00 1.4 0.00000311 -3800.0345473532 -3.39E-05
13 OT DIIS 0.15E+00 1.4 0.00000169 -3800.0345656951 -1.83E-05
14 OT DIIS 0.15E+00 1.4 0.00000114 -3800.0345699345 -4.24E-06
15 OT DIIS 0.15E+00 1.4 0.00000084 -3800.0345716892 -1.75E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999864 0.0000000136
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000129
Total charge density g-space grids: 0.0000000129
Overlap energy of the core charge distribution: 0.00001133925050
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.92516334863103
Hartree energy: 4106.19586448488371
Exchange-correlation energy: -928.68152647998431
Total energy: -3800.03457168919704
outer SCF iter = 1 RMS gradient = 0.84E-06 energy = -3800.0345716892
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.034571689197037
MD| ***************************************************************************
MD| Step number 28092
MD| Time [fs] 14046.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.500162 22.781164
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003457169E+04 -0.380000055706E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00249474 -3794.2979124281 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00143821 -3797.6125796653 -3.31E+00
3 OT DIIS 0.15E+00 1.4 0.00056656 -3799.4033666195 -1.79E+00
4 OT DIIS 0.15E+00 1.4 0.00031816 -3799.7708339410 -3.67E-01
5 OT DIIS 0.15E+00 1.4 0.00018860 -3799.9212010426 -1.50E-01
6 OT DIIS 0.15E+00 1.4 0.00009778 -3799.9872897479 -6.61E-02
7 OT DIIS 0.15E+00 1.4 0.00005338 -3800.0043025712 -1.70E-02
8 OT DIIS 0.15E+00 1.4 0.00002812 -3800.0095036881 -5.20E-03
9 OT DIIS 0.15E+00 1.4 0.00001467 -3800.0109850263 -1.48E-03
10 OT DIIS 0.15E+00 1.4 0.00000935 -3800.0113267974 -3.42E-04
11 OT DIIS 0.15E+00 1.4 0.00000521 -3800.0114908391 -1.64E-04
12 OT DIIS 0.15E+00 1.4 0.00000286 -3800.0115446794 -5.38E-05
13 OT DIIS 0.15E+00 1.4 0.00000180 -3800.0115590428 -1.44E-05
14 OT DIIS 0.15E+00 1.4 0.00000127 -3800.0115638532 -4.81E-06
15 OT DIIS 0.15E+00 1.4 0.00000091 -3800.0115663683 -2.52E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000515 -0.0000000515
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000521
Total charge density g-space grids: -0.0000000521
Overlap energy of the core charge distribution: 0.00001336314340
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.47253487267471
Hartree energy: 4107.26560775013968
Exchange-correlation energy: -928.27563797226026
Total energy: -3800.01156636828000
outer SCF iter = 1 RMS gradient = 0.91E-06 energy = -3800.0115663683
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.011566368280000
MD| ***************************************************************************
MD| Step number 28100
MD| Time [fs] 14050.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.701349 22.781290
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001156637E+04 -0.380000055857E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00254485 -3794.0187968189 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00147338 -3797.4725043998 -3.45E+00
3 OT DIIS 0.15E+00 1.4 0.00058081 -3799.3629456043 -1.89E+00
4 OT DIIS 0.15E+00 1.4 0.00032645 -3799.7490520848 -3.86E-01
5 OT DIIS 0.15E+00 1.4 0.00019387 -3799.9068076718 -1.58E-01
6 OT DIIS 0.15E+00 1.4 0.00010257 -3799.9761916363 -6.94E-02
7 OT DIIS 0.15E+00 1.4 0.00005616 -3799.9952050789 -1.90E-02
8 OT DIIS 0.15E+00 1.4 0.00002909 -3800.0010785876 -5.87E-03
9 OT DIIS 0.15E+00 1.4 0.00001531 -3800.0026685539 -1.59E-03
10 OT DIIS 0.15E+00 1.4 0.00000975 -3800.0030445862 -3.76E-04
11 OT DIIS 0.15E+00 1.4 0.00000531 -3800.0032285992 -1.84E-04
12 OT DIIS 0.15E+00 1.4 0.00000349 -3800.0032753474 -4.67E-05
13 OT DIIS 0.15E+00 1.4 0.00000200 -3800.0032988758 -2.35E-05
14 OT DIIS 0.15E+00 1.4 0.00000140 -3800.0033050481 -6.17E-06
15 OT DIIS 0.15E+00 1.4 0.00000107 -3800.0033078210 -2.77E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000000961 -0.0000000961
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000967
Total charge density g-space grids: -0.0000000967
Overlap energy of the core charge distribution: 0.00001438939029
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.38671131843421
Hartree energy: 4107.33900647091468
Exchange-correlation energy: -928.25495561780008
Total energy: -3800.00330782103902
outer SCF iter = 1 RMS gradient = 0.11E-05 energy = -3800.0033078210
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000072 -3800.0033101368 -2.32E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000000961 -0.0000000961
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000967
Total charge density g-space grids: -0.0000000967
Overlap energy of the core charge distribution: 0.00001438939029
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.38744947143732
Hartree energy: 4107.33842235943666
Exchange-correlation energy: -928.25511197508013
Total energy: -3800.00331013679397
outer SCF iter = 2 RMS gradient = 0.72E-06 energy = -3800.0033101368
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.003310136793971
MD| ***************************************************************************
MD| Step number 28108
MD| Time [fs] 14054.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.256209 22.781630
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000331014E+04 -0.380000055895E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00248854 -3794.3468426760 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00143671 -3797.6458133318 -3.30E+00
3 OT DIIS 0.15E+00 1.4 0.00056663 -3799.4365246133 -1.79E+00
4 OT DIIS 0.15E+00 1.4 0.00031753 -3799.8034354797 -3.67E-01
5 OT DIIS 0.15E+00 1.4 0.00018723 -3799.9533374255 -1.50E-01
6 OT DIIS 0.15E+00 1.4 0.00009782 -3800.0181634975 -6.48E-02
7 OT DIIS 0.15E+00 1.4 0.00005368 -3800.0352036281 -1.70E-02
8 OT DIIS 0.15E+00 1.4 0.00002820 -3800.0404683889 -5.26E-03
9 OT DIIS 0.15E+00 1.4 0.00001481 -3800.0419489124 -1.48E-03
10 OT DIIS 0.15E+00 1.4 0.00000929 -3800.0423017212 -3.53E-04
11 OT DIIS 0.15E+00 1.4 0.00000505 -3800.0424651223 -1.63E-04
12 OT DIIS 0.15E+00 1.4 0.00000299 -3800.0425112274 -4.61E-05
13 OT DIIS 0.15E+00 1.4 0.00000189 -3800.0425256750 -1.44E-05
14 OT DIIS 0.15E+00 1.4 0.00000124 -3800.0425309535 -5.28E-06
15 OT DIIS 0.15E+00 1.4 0.00000088 -3800.0425329479 -1.99E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999660 0.0000000340
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000334
Total charge density g-space grids: 0.0000000334
Overlap energy of the core charge distribution: 0.00001135778500
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.60468905110974
Hartree energy: 4106.42894305771733
Exchange-correlation energy: -928.60209203251270
Total energy: -3800.04253294787941
outer SCF iter = 1 RMS gradient = 0.88E-06 energy = -3800.0425329479
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.042532947879408
MD| ***************************************************************************
MD| Step number 28116
MD| Time [fs] 14058.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.045862 22.781803
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004253295E+04 -0.380000056471E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00239777 -3794.7329031971 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138462 -3797.7970111185 -3.06E+00
3 OT DIIS 0.15E+00 1.4 0.00054304 -3799.4608345480 -1.66E+00
4 OT DIIS 0.15E+00 1.4 0.00030372 -3799.7991697774 -3.38E-01
5 OT DIIS 0.15E+00 1.4 0.00017736 -3799.9381338458 -1.39E-01
6 OT DIIS 0.15E+00 1.4 0.00009311 -3799.9960871572 -5.80E-02
7 OT DIIS 0.15E+00 1.4 0.00005154 -3800.0113825982 -1.53E-02
8 OT DIIS 0.15E+00 1.4 0.00002731 -3800.0162322751 -4.85E-03
9 OT DIIS 0.15E+00 1.4 0.00001430 -3800.0176367627 -1.40E-03
10 OT DIIS 0.15E+00 1.4 0.00000919 -3800.0179626538 -3.26E-04
11 OT DIIS 0.15E+00 1.4 0.00000524 -3800.0181224081 -1.60E-04
12 OT DIIS 0.15E+00 1.4 0.00000294 -3800.0181787094 -5.63E-05
13 OT DIIS 0.15E+00 1.4 0.00000200 -3800.0181938547 -1.51E-05
14 OT DIIS 0.15E+00 1.4 0.00000147 -3800.0182004412 -6.59E-06
15 OT DIIS 0.15E+00 1.4 0.00000109 -3800.0182042795 -3.84E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1779.9999998908 0.0000001092
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001086
Total charge density g-space grids: 0.0000001086
Overlap energy of the core charge distribution: 0.00001324745474
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.12072031810112
Hartree energy: 4107.50985417343509
Exchange-correlation energy: -928.17470763646372
Total energy: -3800.01820427945131
outer SCF iter = 1 RMS gradient = 0.11E-05 energy = -3800.0182042795
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000077 -3800.0182068179 -2.54E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1779.9999998908 0.0000001092
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001086
Total charge density g-space grids: 0.0000001086
Overlap energy of the core charge distribution: 0.00001324745474
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.12090619773426
Hartree energy: 4107.50970854931893
Exchange-correlation energy: -928.17475043041293
Total energy: -3800.01820681788377
outer SCF iter = 2 RMS gradient = 0.77E-06 energy = -3800.0182068179
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.018206817883765
MD| ***************************************************************************
MD| Step number 28124
MD| Time [fs] 14062.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.133835 22.782126
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001820682E+04 -0.380000056712E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00238288 -3794.7764189741 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138261 -3797.8063121113 -3.03E+00
3 OT DIIS 0.15E+00 1.4 0.00054493 -3799.4774042765 -1.67E+00
4 OT DIIS 0.15E+00 1.4 0.00030579 -3799.8196156626 -3.42E-01
5 OT DIIS 0.15E+00 1.4 0.00017428 -3799.9652168942 -1.46E-01
6 OT DIIS 0.15E+00 1.4 0.00009073 -3800.0222220793 -5.70E-02
7 OT DIIS 0.15E+00 1.4 0.00005073 -3800.0367956084 -1.46E-02
8 OT DIIS 0.15E+00 1.4 0.00002702 -3800.0415121178 -4.72E-03
9 OT DIIS 0.15E+00 1.4 0.00001440 -3800.0428746034 -1.36E-03
10 OT DIIS 0.15E+00 1.4 0.00000830 -3800.0432495884 -3.75E-04
11 OT DIIS 0.15E+00 1.4 0.00000486 -3800.0433754462 -1.26E-04
12 OT DIIS 0.15E+00 1.4 0.00000317 -3800.0434161790 -4.07E-05
13 OT DIIS 0.15E+00 1.4 0.00000186 -3800.0434360774 -1.99E-05
14 OT DIIS 0.15E+00 1.4 0.00000131 -3800.0434418988 -5.82E-06
15 OT DIIS 0.15E+00 1.4 0.00000097 -3800.0434448683 -2.97E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999308 0.0000000692
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000686
Total charge density g-space grids: 0.0000000686
Overlap energy of the core charge distribution: 0.00001256811035
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.21594712016986
Hartree energy: 4106.68609970105899
Exchange-correlation energy: -928.47141987566476
Total energy: -3800.04344486830269
outer SCF iter = 1 RMS gradient = 0.97E-06 energy = -3800.0434448683
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.043444868302686
MD| ***************************************************************************
MD| Step number 28132
MD| Time [fs] 14066.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.603074 22.782375
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004344487E+04 -0.380000057299E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00241004 -3794.6944199874 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139157 -3797.7892946360 -3.09E+00
3 OT DIIS 0.15E+00 1.4 0.00054962 -3799.4700266139 -1.68E+00
4 OT DIIS 0.15E+00 1.4 0.00030734 -3799.8171688706 -3.47E-01
5 OT DIIS 0.15E+00 1.4 0.00018239 -3799.9571131386 -1.40E-01
6 OT DIIS 0.15E+00 1.4 0.00009502 -3800.0189018533 -6.18E-02
7 OT DIIS 0.15E+00 1.4 0.00005170 -3800.0350466696 -1.61E-02
8 OT DIIS 0.15E+00 1.4 0.00002689 -3800.0399503417 -4.90E-03
9 OT DIIS 0.15E+00 1.4 0.00001387 -3800.0412989807 -1.35E-03
10 OT DIIS 0.15E+00 1.4 0.00000878 -3800.0416002653 -3.01E-04
11 OT DIIS 0.15E+00 1.4 0.00000479 -3800.0417432536 -1.43E-04
12 OT DIIS 0.15E+00 1.4 0.00000261 -3800.0417869662 -4.37E-05
13 OT DIIS 0.15E+00 1.4 0.00000160 -3800.0417981907 -1.12E-05
14 OT DIIS 0.15E+00 1.4 0.00000108 -3800.0418017784 -3.59E-06
15 OT DIIS 0.15E+00 1.4 0.00000076 -3800.0418033269 -1.55E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999627 0.0000000373
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000367
Total charge density g-space grids: 0.0000000367
Overlap energy of the core charge distribution: 0.00001292739633
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.13303644329699
Hartree energy: 4106.75061268547597
Exchange-correlation energy: -928.45138100107044
Total energy: -3800.04180332687974
outer SCF iter = 1 RMS gradient = 0.76E-06 energy = -3800.0418033269
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.041803326879744
MD| ***************************************************************************
MD| Step number 28140
MD| Time [fs] 14070.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.649419 22.782494
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004180333E+04 -0.380000057863E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00244663 -3794.5015923019 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141262 -3797.6904579586 -3.19E+00
3 OT DIIS 0.15E+00 1.4 0.00055683 -3799.4230319830 -1.73E+00
4 OT DIIS 0.15E+00 1.4 0.00031287 -3799.7781168934 -3.55E-01
5 OT DIIS 0.15E+00 1.4 0.00018308 -3799.9253790917 -1.47E-01
6 OT DIIS 0.15E+00 1.4 0.00009542 -3799.9876435029 -6.23E-02
7 OT DIIS 0.15E+00 1.4 0.00005260 -3800.0038227993 -1.62E-02
8 OT DIIS 0.15E+00 1.4 0.00002763 -3800.0089048385 -5.08E-03
9 OT DIIS 0.15E+00 1.4 0.00001450 -3800.0103384822 -1.43E-03
10 OT DIIS 0.15E+00 1.4 0.00000922 -3800.0106760248 -3.38E-04
11 OT DIIS 0.15E+00 1.4 0.00000506 -3800.0108393666 -1.63E-04
12 OT DIIS 0.15E+00 1.4 0.00000330 -3800.0108829190 -4.36E-05
13 OT DIIS 0.15E+00 1.4 0.00000204 -3800.0109031037 -2.02E-05
14 OT DIIS 0.15E+00 1.4 0.00000146 -3800.0109095446 -6.44E-06
15 OT DIIS 0.15E+00 1.4 0.00000110 -3800.0109127724 -3.23E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000000031 -0.0000000031
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000038
Total charge density g-space grids: -0.0000000038
Overlap energy of the core charge distribution: 0.00001426236044
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.97351505516008
Hartree energy: 4106.89913080859878
Exchange-correlation energy: -928.40948851656663
Total energy: -3800.01091277242449
outer SCF iter = 1 RMS gradient = 0.11E-05 energy = -3800.0109127724
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000078 -3800.0109152132 -2.44E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000000031 -0.0000000031
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000038
Total charge density g-space grids: -0.0000000038
Overlap energy of the core charge distribution: 0.00001426236044
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.97402954691734
Hartree energy: 4106.89870999206414
Exchange-correlation energy: -928.40958463258960
Total energy: -3800.01091521322496
outer SCF iter = 2 RMS gradient = 0.78E-06 energy = -3800.0109152132
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.010915213224962
MD| ***************************************************************************
MD| Step number 28148
MD| Time [fs] 14074.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.558374 22.782873
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001091521E+04 -0.380000058004E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00247530 -3794.3571398497 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00143651 -3797.6289850166 -3.27E+00
3 OT DIIS 0.15E+00 1.4 0.00056258 -3799.4304099137 -1.80E+00
4 OT DIIS 0.15E+00 1.4 0.00031668 -3799.7934274187 -3.63E-01
5 OT DIIS 0.15E+00 1.4 0.00018517 -3799.9448025361 -1.51E-01
6 OT DIIS 0.15E+00 1.4 0.00009756 -3800.0081869098 -6.34E-02
7 OT DIIS 0.15E+00 1.4 0.00005420 -3800.0251093537 -1.69E-02
8 OT DIIS 0.15E+00 1.4 0.00002876 -3800.0305230242 -5.41E-03
9 OT DIIS 0.15E+00 1.4 0.00001526 -3800.0320895452 -1.57E-03
10 OT DIIS 0.15E+00 1.4 0.00000988 -3800.0324637439 -3.74E-04
11 OT DIIS 0.15E+00 1.4 0.00000567 -3800.0326538189 -1.90E-04
12 OT DIIS 0.15E+00 1.4 0.00000357 -3800.0327158708 -6.21E-05
13 OT DIIS 0.15E+00 1.4 0.00000251 -3800.0327386336 -2.28E-05
14 OT DIIS 0.15E+00 1.4 0.00000181 -3800.0327500520 -1.14E-05
15 OT DIIS 0.15E+00 1.4 0.00000139 -3800.0327557777 -5.73E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000000496 -0.0000000496
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000502
Total charge density g-space grids: -0.0000000502
Overlap energy of the core charge distribution: 0.00001147376963
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.02237334152005
Hartree energy: 4106.84407463459956
Exchange-correlation energy: -928.42513084558436
Total energy: -3800.03275577767181
outer SCF iter = 1 RMS gradient = 0.14E-05 energy = -3800.0327557777
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000099 -3800.0327602597 -4.48E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000000496 -0.0000000496
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000502
Total charge density g-space grids: -0.0000000502
Overlap energy of the core charge distribution: 0.00001147376963
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.02312995999773
Hartree energy: 4106.84345732276324
Exchange-correlation energy: -928.42527463426063
Total energy: -3800.03276025970717
outer SCF iter = 2 RMS gradient = 0.99E-06 energy = -3800.0327602597
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.032760259707175
MD| ***************************************************************************
MD| Step number 28156
MD| Time [fs] 14078.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.135652 22.783194
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003276026E+04 -0.380000058443E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00245909 -3794.4474484556 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142538 -3797.6750118497 -3.23E+00
3 OT DIIS 0.15E+00 1.4 0.00055774 -3799.4455775478 -1.77E+00
4 OT DIIS 0.15E+00 1.4 0.00031561 -3799.8008809145 -3.55E-01
5 OT DIIS 0.15E+00 1.4 0.00018588 -3799.9502481676 -1.49E-01
6 OT DIIS 0.15E+00 1.4 0.00009614 -3800.0147527602 -6.45E-02
7 OT DIIS 0.15E+00 1.4 0.00005241 -3800.0311919707 -1.64E-02
8 OT DIIS 0.15E+00 1.4 0.00002750 -3800.0361849391 -4.99E-03
9 OT DIIS 0.15E+00 1.4 0.00001431 -3800.0375955667 -1.41E-03
10 OT DIIS 0.15E+00 1.4 0.00000906 -3800.0379202769 -3.25E-04
11 OT DIIS 0.15E+00 1.4 0.00000491 -3800.0380752370 -1.55E-04
12 OT DIIS 0.15E+00 1.4 0.00000296 -3800.0381179968 -4.28E-05
13 OT DIIS 0.15E+00 1.4 0.00000182 -3800.0381327989 -1.48E-05
14 OT DIIS 0.15E+00 1.4 0.00000123 -3800.0381375250 -4.73E-06
15 OT DIIS 0.15E+00 1.4 0.00000090 -3800.0381395526 -2.03E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000525 -0.0000000525
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000531
Total charge density g-space grids: -0.0000000531
Overlap energy of the core charge distribution: 0.00001370334245
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.06791347051603
Hartree energy: 4106.81132225995952
Exchange-correlation energy: -928.44330460448168
Total energy: -3800.03813955264195
outer SCF iter = 1 RMS gradient = 0.90E-06 energy = -3800.0381395526
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.038139552641951
MD| ***************************************************************************
MD| Step number 28164
MD| Time [fs] 14082.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.384501 22.783276
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003813955E+04 -0.380000058955E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00244496 -3794.5216023494 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141499 -3797.7096777977 -3.19E+00
3 OT DIIS 0.15E+00 1.4 0.00055286 -3799.4520054797 -1.74E+00
4 OT DIIS 0.15E+00 1.4 0.00031137 -3799.8013542399 -3.49E-01
5 OT DIIS 0.15E+00 1.4 0.00017948 -3799.9499603615 -1.49E-01
6 OT DIIS 0.15E+00 1.4 0.00009466 -3800.0093665293 -5.94E-02
7 OT DIIS 0.15E+00 1.4 0.00005253 -3800.0252267628 -1.59E-02
8 OT DIIS 0.15E+00 1.4 0.00002751 -3800.0302590389 -5.03E-03
9 OT DIIS 0.15E+00 1.4 0.00001436 -3800.0316656661 -1.41E-03
10 OT DIIS 0.15E+00 1.4 0.00000905 -3800.0319943212 -3.29E-04
11 OT DIIS 0.15E+00 1.4 0.00000490 -3800.0321502000 -1.56E-04
12 OT DIIS 0.15E+00 1.4 0.00000311 -3800.0321910476 -4.08E-05
13 OT DIIS 0.15E+00 1.4 0.00000201 -3800.0322072934 -1.62E-05
14 OT DIIS 0.15E+00 1.4 0.00000132 -3800.0322139151 -6.62E-06
15 OT DIIS 0.15E+00 1.4 0.00000100 -3800.0322163608 -2.45E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000000117 -0.0000000117
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000123
Total charge density g-space grids: -0.0000000123
Overlap energy of the core charge distribution: 0.00001296036080
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.61122639205860
Hartree energy: 4107.14593014844831
Exchange-correlation energy: -928.31530147964259
Total energy: -3800.03221636075250
outer SCF iter = 1 RMS gradient = 0.10E-05 energy = -3800.0322163608
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000071 -3800.0322182111 -1.85E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000000117 -0.0000000117
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000123
Total charge density g-space grids: -0.0000000123
Overlap energy of the core charge distribution: 0.00001296036080
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.61157226664227
Hartree energy: 4107.14564091326065
Exchange-correlation energy: -928.31535996939965
Total energy: -3800.03221821111401
outer SCF iter = 2 RMS gradient = 0.71E-06 energy = -3800.0322182111
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.032218211114014
MD| ***************************************************************************
MD| Step number 28172
MD| Time [fs] 14086.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.037732 22.783583
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003221821E+04 -0.380000059386E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00246785 -3794.4100633757 -3.79E+03
2 OT DIIS 0.15E+00 1.3 0.00142995 -3797.6591454212 -3.25E+00
3 OT DIIS 0.15E+00 1.4 0.00056350 -3799.4420772849 -1.78E+00
4 OT DIIS 0.15E+00 1.4 0.00031645 -3799.8076138715 -3.66E-01
5 OT DIIS 0.15E+00 1.4 0.00018299 -3799.9609491616 -1.53E-01
6 OT DIIS 0.15E+00 1.4 0.00009599 -3800.0232288720 -6.23E-02
7 OT DIIS 0.15E+00 1.4 0.00005313 -3800.0396162816 -1.64E-02
8 OT DIIS 0.15E+00 1.4 0.00002799 -3800.0447924008 -5.18E-03
9 OT DIIS 0.15E+00 1.4 0.00001461 -3800.0462628899 -1.47E-03
10 OT DIIS 0.15E+00 1.4 0.00000931 -3800.0466017731 -3.39E-04
11 OT DIIS 0.15E+00 1.4 0.00000513 -3800.0467677307 -1.66E-04
12 OT DIIS 0.15E+00 1.4 0.00000329 -3800.0468135572 -4.58E-05
13 OT DIIS 0.15E+00 1.4 0.00000214 -3800.0468322282 -1.87E-05
14 OT DIIS 0.15E+00 1.4 0.00000147 -3800.0468397945 -7.57E-06
15 OT DIIS 0.15E+00 1.4 0.00000112 -3800.0468429746 -3.18E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000000191 -0.0000000191
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000197
Total charge density g-space grids: -0.0000000197
Overlap energy of the core charge distribution: 0.00001023383184
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.77712512835069
Hartree energy: 4107.02260223633948
Exchange-correlation energy: -928.37249619115096
Total energy: -3800.04684297460699
outer SCF iter = 1 RMS gradient = 0.11E-05 energy = -3800.0468429746
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.1 0.00000078 -3800.0468455043 -2.53E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000000191 -0.0000000191
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000197
Total charge density g-space grids: -0.0000000197
Overlap energy of the core charge distribution: 0.00001023383184
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.77778339054112
Hartree energy: 4107.02208026508197
Exchange-correlation energy: -928.37263501179893
Total energy: -3800.04684550432148
outer SCF iter = 2 RMS gradient = 0.78E-06 energy = -3800.0468455043
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.046845504321482
MD| ***************************************************************************
MD| Step number 28180
MD| Time [fs] 14090.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.549118 22.783959
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004684550E+04 -0.380000060015E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00244157 -3794.5326752526 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141417 -3797.7119720519 -3.18E+00
3 OT DIIS 0.15E+00 1.4 0.00055947 -3799.4553802582 -1.74E+00
4 OT DIIS 0.15E+00 1.4 0.00031482 -3799.8155578535 -3.60E-01
5 OT DIIS 0.15E+00 1.4 0.00018210 -3799.9671509349 -1.52E-01
6 OT DIIS 0.15E+00 1.4 0.00009514 -3800.0288799813 -6.17E-02
7 OT DIIS 0.15E+00 1.4 0.00005273 -3800.0449029071 -1.60E-02
8 OT DIIS 0.15E+00 1.4 0.00002770 -3800.0499984980 -5.10E-03
9 OT DIIS 0.15E+00 1.4 0.00001438 -3800.0514324323 -1.43E-03
10 OT DIIS 0.15E+00 1.4 0.00000901 -3800.0517623899 -3.30E-04
11 OT DIIS 0.15E+00 1.4 0.00000481 -3800.0519156733 -1.53E-04
12 OT DIIS 0.15E+00 1.4 0.00000304 -3800.0519538252 -3.82E-05
13 OT DIIS 0.15E+00 1.4 0.00000183 -3800.0519695426 -1.57E-05
14 OT DIIS 0.15E+00 1.4 0.00000122 -3800.0519743649 -4.82E-06
15 OT DIIS 0.15E+00 1.4 0.00000088 -3800.0519763113 -1.95E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001048 -0.0000001048
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001054
Total charge density g-space grids: -0.0000001054
Overlap energy of the core charge distribution: 0.00001346434328
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.96665302252859
Hartree energy: 4106.90299601783045
Exchange-correlation energy: -928.44755443406939
Total energy: -3800.05197631134524
outer SCF iter = 1 RMS gradient = 0.88E-06 energy = -3800.0519763113
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.051976311345243
MD| ***************************************************************************
MD| Step number 28188
MD| Time [fs] 14094.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.593846 22.784069
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005197631E+04 -0.380000060713E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00235103 -3794.9629822787 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00136209 -3797.9119995030 -2.95E+00
3 OT DIIS 0.15E+00 1.4 0.00053638 -3799.5293020443 -1.62E+00
4 OT DIIS 0.15E+00 1.4 0.00030013 -3799.8602566032 -3.31E-01
5 OT DIIS 0.15E+00 1.4 0.00017473 -3799.9961652312 -1.36E-01
6 OT DIIS 0.15E+00 1.4 0.00009171 -3800.0524666746 -5.63E-02
7 OT DIIS 0.15E+00 1.4 0.00005064 -3800.0673552695 -1.49E-02
8 OT DIIS 0.15E+00 1.4 0.00002647 -3800.0720663318 -4.71E-03
9 OT DIIS 0.15E+00 1.4 0.00001366 -3800.0733823378 -1.32E-03
10 OT DIIS 0.15E+00 1.4 0.00000871 -3800.0736743238 -2.92E-04
11 OT DIIS 0.15E+00 1.4 0.00000472 -3800.0738168804 -1.43E-04
12 OT DIIS 0.15E+00 1.4 0.00000272 -3800.0738578849 -4.10E-05
13 OT DIIS 0.15E+00 1.4 0.00000171 -3800.0738699330 -1.20E-05
14 OT DIIS 0.15E+00 1.4 0.00000115 -3800.0738741689 -4.24E-06
15 OT DIIS 0.15E+00 1.4 0.00000083 -3800.0738759143 -1.75E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001818 -0.0000001818
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001824
Total charge density g-space grids: -0.0000001824
Overlap energy of the core charge distribution: 0.00001252125188
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.30075044567548
Hartree energy: 4107.35152214053596
Exchange-correlation energy: -928.25207663982496
Total energy: -3800.07387591433962
outer SCF iter = 1 RMS gradient = 0.83E-06 energy = -3800.0738759143
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.073875914339624
MD| ***************************************************************************
MD| Step number 28196
MD| Time [fs] 14098.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.290153 22.784137
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380007387591E+04 -0.380000061707E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00232979 -3795.0457251670 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00134833 -3797.9395337543 -2.89E+00
3 OT DIIS 0.15E+00 1.4 0.00053007 -3799.5223479630 -1.58E+00
4 OT DIIS 0.15E+00 1.4 0.00029870 -3799.8434833313 -3.21E-01
5 OT DIIS 0.15E+00 1.4 0.00017213 -3799.9798890465 -1.36E-01
6 OT DIIS 0.15E+00 1.4 0.00008866 -3800.0353344127 -5.54E-02
7 OT DIIS 0.15E+00 1.4 0.00004902 -3800.0491986153 -1.39E-02
8 OT DIIS 0.15E+00 1.4 0.00002609 -3800.0535548371 -4.36E-03
9 OT DIIS 0.15E+00 1.4 0.00001375 -3800.0548229430 -1.27E-03
10 OT DIIS 0.15E+00 1.4 0.00000835 -3800.0551417582 -3.19E-04
11 OT DIIS 0.15E+00 1.4 0.00000456 -3800.0552734710 -1.32E-04
12 OT DIIS 0.15E+00 1.4 0.00000309 -3800.0553062096 -3.27E-05
13 OT DIIS 0.15E+00 1.4 0.00000172 -3800.0553249373 -1.87E-05
14 OT DIIS 0.15E+00 1.4 0.00000120 -3800.0553295226 -4.59E-06
15 OT DIIS 0.15E+00 1.4 0.00000088 -3800.0553317916 -2.27E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000091 -0.0000000091
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000097
Total charge density g-space grids: -0.0000000097
Overlap energy of the core charge distribution: 0.00001410590523
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.21625464280260
Hartree energy: 4106.69822101816953
Exchange-correlation energy: -928.49573717651197
Total energy: -3800.05533179161375
outer SCF iter = 1 RMS gradient = 0.88E-06 energy = -3800.0553317916
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.055331791613753
MD| ***************************************************************************
MD| Step number 28204
MD| Time [fs] 14102.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.711114 22.784263
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005533179E+04 -0.380000062449E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00244757 -3794.5132228532 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141375 -3797.7063587373 -3.19E+00
3 OT DIIS 0.15E+00 1.4 0.00055203 -3799.4410452283 -1.73E+00
4 OT DIIS 0.15E+00 1.4 0.00031246 -3799.7880729523 -3.47E-01
5 OT DIIS 0.15E+00 1.4 0.00018399 -3799.9345477616 -1.46E-01
6 OT DIIS 0.15E+00 1.4 0.00009574 -3799.9977204176 -6.32E-02
7 OT DIIS 0.15E+00 1.4 0.00005281 -3800.0139894552 -1.63E-02
8 OT DIIS 0.15E+00 1.4 0.00002789 -3800.0190849720 -5.10E-03
9 OT DIIS 0.15E+00 1.4 0.00001435 -3800.0205486512 -1.46E-03
10 OT DIIS 0.15E+00 1.4 0.00000905 -3800.0208734208 -3.25E-04
11 OT DIIS 0.15E+00 1.4 0.00000490 -3800.0210262504 -1.53E-04
12 OT DIIS 0.15E+00 1.4 0.00000283 -3800.0210697372 -4.35E-05
13 OT DIIS 0.15E+00 1.4 0.00000177 -3800.0210827486 -1.30E-05
14 OT DIIS 0.15E+00 1.4 0.00000118 -3800.0210871449 -4.40E-06
15 OT DIIS 0.15E+00 1.4 0.00000083 -3800.0210890193 -1.87E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999335 0.0000000665
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000659
Total charge density g-space grids: 0.0000000659
Overlap energy of the core charge distribution: 0.00001476676800
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.12993380767330
Hartree energy: 4106.79393303391589
Exchange-correlation energy: -928.47088624569437
Total energy: -3800.02108901931479
outer SCF iter = 1 RMS gradient = 0.83E-06 energy = -3800.0210890193
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.021089019314786
MD| ***************************************************************************
MD| Step number 28212
MD| Time [fs] 14106.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.517997 22.784362
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002108902E+04 -0.380000062726E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00253708 -3794.0989774121 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00146885 -3797.5319757346 -3.43E+00
3 OT DIIS 0.15E+00 1.4 0.00057489 -3799.4102880301 -1.88E+00
4 OT DIIS 0.15E+00 1.4 0.00032455 -3799.7873181893 -3.77E-01
5 OT DIIS 0.15E+00 1.4 0.00018905 -3799.9471308622 -1.60E-01
6 OT DIIS 0.15E+00 1.4 0.00009799 -3800.0140583559 -6.69E-02
7 OT DIIS 0.15E+00 1.4 0.00005418 -3800.0310996881 -1.70E-02
8 OT DIIS 0.15E+00 1.4 0.00002886 -3800.0364398536 -5.34E-03
9 OT DIIS 0.15E+00 1.4 0.00001519 -3800.0379947047 -1.55E-03
10 OT DIIS 0.15E+00 1.4 0.00000933 -3800.0383758575 -3.81E-04
11 OT DIIS 0.15E+00 1.4 0.00000498 -3800.0385416989 -1.66E-04
12 OT DIIS 0.15E+00 1.4 0.00000326 -3800.0385810652 -3.94E-05
13 OT DIIS 0.15E+00 1.4 0.00000191 -3800.0385997581 -1.87E-05
14 OT DIIS 0.15E+00 1.4 0.00000128 -3800.0386050214 -5.26E-06
15 OT DIIS 0.15E+00 1.4 0.00000092 -3800.0386072496 -2.23E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000102 -0.0000000102
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000108
Total charge density g-space grids: -0.0000000108
Overlap energy of the core charge distribution: 0.00001316245501
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.14608098971530
Hartree energy: 4106.76234689418925
Exchange-correlation energy: -928.47296391396605
Total energy: -3800.03860724958486
outer SCF iter = 1 RMS gradient = 0.92E-06 energy = -3800.0386072496
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.038607249584857
MD| ***************************************************************************
MD| Step number 28220
MD| Time [fs] 14110.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.442544 22.784451
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003860725E+04 -0.380000063240E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00255813 -3794.0298616827 -3.79E+03
2 OT DIIS 0.15E+00 1.3 0.00147796 -3797.5165143013 -3.49E+00
3 OT DIIS 0.15E+00 1.4 0.00058346 -3799.4143393740 -1.90E+00
4 OT DIIS 0.15E+00 1.4 0.00032635 -3799.8046960250 -3.90E-01
5 OT DIIS 0.15E+00 1.4 0.00018947 -3799.9657391812 -1.61E-01
6 OT DIIS 0.15E+00 1.4 0.00009902 -3800.0321559127 -6.64E-02
7 OT DIIS 0.15E+00 1.4 0.00005511 -3800.0494688590 -1.73E-02
8 OT DIIS 0.15E+00 1.4 0.00002916 -3800.0550365046 -5.57E-03
9 OT DIIS 0.15E+00 1.4 0.00001523 -3800.0566379164 -1.60E-03
10 OT DIIS 0.15E+00 1.4 0.00000966 -3800.0570096361 -3.72E-04
11 OT DIIS 0.15E+00 1.4 0.00000534 -3800.0571882238 -1.79E-04
12 OT DIIS 0.15E+00 1.4 0.00000349 -3800.0572366607 -4.84E-05
13 OT DIIS 0.15E+00 1.4 0.00000224 -3800.0572583863 -2.17E-05
14 OT DIIS 0.15E+00 1.4 0.00000155 -3800.0572666610 -8.27E-06
15 OT DIIS 0.15E+00 1.4 0.00000118 -3800.0572703091 -3.65E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1779.9999998687 0.0000001313
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001307
Total charge density g-space grids: 0.0000001307
Overlap energy of the core charge distribution: 0.00001588977727
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.11706982658598
Hartree energy: 4106.78323361231287
Exchange-correlation energy: -928.48350525579383
Total energy: -3800.05727030909657
outer SCF iter = 1 RMS gradient = 0.12E-05 energy = -3800.0572703091
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000084 -3800.0572731133 -2.80E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1779.9999998687 0.0000001313
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001307
Total charge density g-space grids: 0.0000001307
Overlap energy of the core charge distribution: 0.00001588977727
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.11742685129775
Hartree energy: 4106.78294742364687
Exchange-correlation energy: -928.48357889609042
Total energy: -3800.05727311334749
outer SCF iter = 2 RMS gradient = 0.84E-06 energy = -3800.0572731133
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.057273113347492
MD| ***************************************************************************
MD| Step number 28228
MD| Time [fs] 14114.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.090148 22.784763
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005727311E+04 -0.380000064005E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00246205 -3794.4752059051 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142395 -3797.7062947459 -3.23E+00
3 OT DIIS 0.15E+00 1.4 0.00056527 -3799.4711065127 -1.76E+00
4 OT DIIS 0.15E+00 1.4 0.00031403 -3799.8405224208 -3.69E-01
5 OT DIIS 0.15E+00 1.4 0.00018213 -3799.9899107933 -1.49E-01
6 OT DIIS 0.15E+00 1.4 0.00009652 -3800.0507519962 -6.08E-02
7 OT DIIS 0.15E+00 1.4 0.00005356 -3800.0672799351 -1.65E-02
8 OT DIIS 0.15E+00 1.4 0.00002797 -3800.0725761661 -5.30E-03
9 OT DIIS 0.15E+00 1.4 0.00001451 -3800.0740423282 -1.47E-03
10 OT DIIS 0.15E+00 1.4 0.00000923 -3800.0743733135 -3.31E-04
11 OT DIIS 0.15E+00 1.4 0.00000503 -3800.0745335061 -1.60E-04
12 OT DIIS 0.15E+00 1.4 0.00000289 -3800.0745806419 -4.71E-05
13 OT DIIS 0.15E+00 1.4 0.00000188 -3800.0745940540 -1.34E-05
14 OT DIIS 0.15E+00 1.4 0.00000125 -3800.0745993522 -5.30E-06
15 OT DIIS 0.15E+00 1.4 0.00000091 -3800.0746015057 -2.15E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999056 0.0000000944
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000938
Total charge density g-space grids: 0.0000000938
Overlap energy of the core charge distribution: 0.00001222796593
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.68930213794238
Hartree energy: 4107.08016725923881
Exchange-correlation energy: -928.36999874885430
Total energy: -3800.07460150568659
outer SCF iter = 1 RMS gradient = 0.91E-06 energy = -3800.0746015057
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.074601505686587
MD| ***************************************************************************
MD| Step number 28236
MD| Time [fs] 14118.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.616154 22.784875
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380007460151E+04 -0.380000065003E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00230083 -3795.1523092309 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00133176 -3797.9742039552 -2.82E+00
3 OT DIIS 0.15E+00 1.4 0.00052754 -3799.5195471870 -1.55E+00
4 OT DIIS 0.15E+00 1.4 0.00029548 -3799.8399893429 -3.20E-01
5 OT DIIS 0.15E+00 1.4 0.00016966 -3799.9744439695 -1.34E-01
6 OT DIIS 0.15E+00 1.4 0.00008830 -3800.0282130301 -5.38E-02
7 OT DIIS 0.15E+00 1.4 0.00004881 -3800.0420610631 -1.38E-02
8 OT DIIS 0.15E+00 1.4 0.00002575 -3800.0464139451 -4.35E-03
9 OT DIIS 0.15E+00 1.4 0.00001351 -3800.0476524413 -1.24E-03
10 OT DIIS 0.15E+00 1.4 0.00000825 -3800.0479564116 -3.04E-04
11 OT DIIS 0.15E+00 1.4 0.00000446 -3800.0480845898 -1.28E-04
12 OT DIIS 0.15E+00 1.4 0.00000298 -3800.0481156096 -3.10E-05
13 OT DIIS 0.15E+00 1.4 0.00000154 -3800.0481329994 -1.74E-05
14 OT DIIS 0.15E+00 1.4 0.00000101 -3800.0481365789 -3.58E-06
15 OT DIIS 0.15E+00 1.4 0.00000073 -3800.0481379987 -1.42E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998977 0.0000001023
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001017
Total charge density g-space grids: 0.0000001017
Overlap energy of the core charge distribution: 0.00001083231751
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.09937143368688
Hartree energy: 4106.79919830292056
Exchange-correlation energy: -928.47263418568764
Total energy: -3800.04813799873955
outer SCF iter = 1 RMS gradient = 0.73E-06 energy = -3800.0481379987
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.048137998739548
MD| ***************************************************************************
MD| Step number 28244
MD| Time [fs] 14122.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.514521 22.784974
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004813800E+04 -0.380000065644E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00232435 -3795.0305531042 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00134315 -3797.9109784709 -2.88E+00
3 OT DIIS 0.15E+00 1.4 0.00052558 -3799.4773660832 -1.57E+00
4 OT DIIS 0.15E+00 1.4 0.00029682 -3799.7926884597 -3.15E-01
5 OT DIIS 0.15E+00 1.4 0.00017611 -3799.9240200998 -1.31E-01
6 OT DIIS 0.15E+00 1.4 0.00009254 -3799.9817213373 -5.77E-02
7 OT DIIS 0.15E+00 1.4 0.00005070 -3799.9971008934 -1.54E-02
8 OT DIIS 0.15E+00 1.4 0.00002660 -3800.0018436733 -4.74E-03
9 OT DIIS 0.15E+00 1.4 0.00001387 -3800.0031771654 -1.33E-03
10 OT DIIS 0.15E+00 1.4 0.00000896 -3800.0034792745 -3.02E-04
11 OT DIIS 0.15E+00 1.4 0.00000502 -3800.0036318310 -1.53E-04
12 OT DIIS 0.15E+00 1.4 0.00000281 -3800.0036821190 -5.03E-05
13 OT DIIS 0.15E+00 1.4 0.00000181 -3800.0036961456 -1.40E-05
14 OT DIIS 0.15E+00 1.4 0.00000131 -3800.0037012323 -5.09E-06
15 OT DIIS 0.15E+00 1.4 0.00000096 -3800.0037041334 -2.90E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001083 -0.0000001083
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001089
Total charge density g-space grids: -0.0000001090
Overlap energy of the core charge distribution: 0.00001458861864
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.88900377521259
Hartree energy: 4106.98891914220803
Exchange-correlation energy: -928.40755725742736
Total energy: -3800.00370413336623
outer SCF iter = 1 RMS gradient = 0.96E-06 energy = -3800.0037041334
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.003704133366227
MD| ***************************************************************************
MD| Step number 28252
MD| Time [fs] 14126.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.358654 22.785051
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000370413E+04 -0.380000065685E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00248598 -3794.2978093089 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00144287 -3797.5971420182 -3.30E+00
3 OT DIIS 0.15E+00 1.4 0.00056697 -3799.4160350058 -1.82E+00
4 OT DIIS 0.15E+00 1.4 0.00032096 -3799.7853091832 -3.69E-01
5 OT DIIS 0.15E+00 1.4 0.00018658 -3799.9437651757 -1.58E-01
6 OT DIIS 0.15E+00 1.4 0.00009773 -3800.0092433880 -6.55E-02
7 OT DIIS 0.15E+00 1.4 0.00005426 -3800.0263340618 -1.71E-02
8 OT DIIS 0.15E+00 1.4 0.00002866 -3800.0317375031 -5.40E-03
9 OT DIIS 0.15E+00 1.4 0.00001500 -3800.0332716710 -1.53E-03
10 OT DIIS 0.15E+00 1.4 0.00000932 -3800.0336365430 -3.65E-04
11 OT DIIS 0.15E+00 1.4 0.00000495 -3800.0338023168 -1.66E-04
12 OT DIIS 0.15E+00 1.4 0.00000327 -3800.0338408664 -3.85E-05
13 OT DIIS 0.15E+00 1.4 0.00000192 -3800.0338598957 -1.90E-05
14 OT DIIS 0.15E+00 1.4 0.00000127 -3800.0338653910 -5.50E-06
15 OT DIIS 0.15E+00 1.4 0.00000094 -3800.0338675954 -2.20E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999462 0.0000000538
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000532
Total charge density g-space grids: 0.0000000532
Overlap energy of the core charge distribution: 0.00001202047732
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.18931143971577
Hartree energy: 4106.73285853603193
Exchange-correlation energy: -928.48196520964052
Total energy: -3800.03386759539444
outer SCF iter = 1 RMS gradient = 0.94E-06 energy = -3800.0338675954
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.033867595394440
MD| ***************************************************************************
MD| Step number 28260
MD| Time [fs] 14130.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.739320 22.785314
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003386760E+04 -0.380000066131E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00253731 -3794.0817903905 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00146740 -3797.5131827136 -3.43E+00
3 OT DIIS 0.15E+00 1.4 0.00058286 -3799.3875658955 -1.87E+00
4 OT DIIS 0.15E+00 1.4 0.00032613 -3799.7798637864 -3.92E-01
5 OT DIIS 0.15E+00 1.4 0.00019004 -3799.9411520969 -1.61E-01
6 OT DIIS 0.15E+00 1.4 0.00010009 -3800.0081686443 -6.70E-02
7 OT DIIS 0.15E+00 1.4 0.00005528 -3800.0260623723 -1.79E-02
8 OT DIIS 0.15E+00 1.4 0.00002889 -3800.0317041649 -5.64E-03
9 OT DIIS 0.15E+00 1.4 0.00001494 -3800.0332660628 -1.56E-03
10 OT DIIS 0.15E+00 1.4 0.00000940 -3800.0336185205 -3.52E-04
11 OT DIIS 0.15E+00 1.4 0.00000503 -3800.0337846871 -1.66E-04
12 OT DIIS 0.15E+00 1.4 0.00000311 -3800.0338271781 -4.25E-05
13 OT DIIS 0.15E+00 1.4 0.00000185 -3800.0338434058 -1.62E-05
14 OT DIIS 0.15E+00 1.4 0.00000121 -3800.0338481981 -4.79E-06
15 OT DIIS 0.15E+00 1.4 0.00000086 -3800.0338499999 -1.80E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999755 0.0000000245
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000238
Total charge density g-space grids: 0.0000000238
Overlap energy of the core charge distribution: 0.00001147365234
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.85591205063702
Hartree energy: 4106.97924807364507
Exchange-correlation energy: -928.39493721581255
Total energy: -3800.03384999985656
outer SCF iter = 1 RMS gradient = 0.86E-06 energy = -3800.0338499999
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.033849999856557
MD| ***************************************************************************
MD| Step number 28268
MD| Time [fs] 14134.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.340882 22.785388
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003385000E+04 -0.380000066577E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00244273 -3794.5401063226 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140693 -3797.7147076777 -3.17E+00
3 OT DIIS 0.15E+00 1.4 0.00055983 -3799.4296616388 -1.71E+00
4 OT DIIS 0.15E+00 1.4 0.00030990 -3799.7912962237 -3.62E-01
5 OT DIIS 0.15E+00 1.4 0.00017953 -3799.9363332842 -1.45E-01
6 OT DIIS 0.15E+00 1.4 0.00009467 -3799.9954807776 -5.91E-02
7 OT DIIS 0.15E+00 1.4 0.00005240 -3800.0113944794 -1.59E-02
8 OT DIIS 0.15E+00 1.4 0.00002755 -3800.0164423587 -5.05E-03
9 OT DIIS 0.15E+00 1.4 0.00001449 -3800.0178619231 -1.42E-03
10 OT DIIS 0.15E+00 1.4 0.00000914 -3800.0182006471 -3.39E-04
11 OT DIIS 0.15E+00 1.4 0.00000505 -3800.0183608757 -1.60E-04
12 OT DIIS 0.15E+00 1.4 0.00000331 -3800.0184040780 -4.32E-05
13 OT DIIS 0.15E+00 1.4 0.00000209 -3800.0184237035 -1.96E-05
14 OT DIIS 0.15E+00 1.4 0.00000144 -3800.0184308294 -7.13E-06
15 OT DIIS 0.15E+00 1.4 0.00000109 -3800.0184339023 -3.07E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000001145 -0.0000001145
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001152
Total charge density g-space grids: -0.0000001152
Overlap energy of the core charge distribution: 0.00001291881046
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.13876328847755
Hartree energy: 4106.79385644466674
Exchange-correlation energy: -928.47698217230754
Total energy: -3800.01843390233080
outer SCF iter = 1 RMS gradient = 0.11E-05 energy = -3800.0184339023
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.1 0.00000077 -3800.0184362447 -2.34E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000001145 -0.0000001145
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001152
Total charge density g-space grids: -0.0000001152
Overlap energy of the core charge distribution: 0.00001291881046
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.13951140547215
Hartree energy: 4106.79328900684141
Exchange-correlation energy: -928.47716519381447
Total energy: -3800.01843624466892
outer SCF iter = 2 RMS gradient = 0.77E-06 energy = -3800.0184362447
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.018436244668919
MD| ***************************************************************************
MD| Step number 28276
MD| Time [fs] 14138.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.297715 22.785726
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001843624E+04 -0.380000066816E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00239979 -3794.7194442800 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138555 -3797.7866066186 -3.07E+00
3 OT DIIS 0.15E+00 1.4 0.00054932 -3799.4540909098 -1.67E+00
4 OT DIIS 0.15E+00 1.4 0.00030586 -3799.8014311595 -3.47E-01
5 OT DIIS 0.15E+00 1.4 0.00017757 -3799.9427092296 -1.41E-01
6 OT DIIS 0.15E+00 1.4 0.00009287 -3800.0009319985 -5.82E-02
7 OT DIIS 0.15E+00 1.4 0.00005091 -3800.0162744761 -1.53E-02
8 OT DIIS 0.15E+00 1.4 0.00002661 -3800.0210163169 -4.74E-03
9 OT DIIS 0.15E+00 1.4 0.00001375 -3800.0223383806 -1.32E-03
10 OT DIIS 0.15E+00 1.4 0.00000863 -3800.0226377388 -2.99E-04
11 OT DIIS 0.15E+00 1.4 0.00000461 -3800.0227779834 -1.40E-04
12 OT DIIS 0.15E+00 1.4 0.00000297 -3800.0228119857 -3.40E-05
13 OT DIIS 0.15E+00 1.4 0.00000164 -3800.0228279811 -1.60E-05
14 OT DIIS 0.15E+00 1.4 0.00000108 -3800.0228317524 -3.77E-06
15 OT DIIS 0.15E+00 1.4 0.00000078 -3800.0228331995 -1.45E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001455 -0.0000001455
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001461
Total charge density g-space grids: -0.0000001461
Overlap energy of the core charge distribution: 0.00001190701899
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.24464534237404
Hartree energy: 4106.70961683778478
Exchange-correlation energy: -928.50302290473257
Total energy: -3800.02283319953222
outer SCF iter = 1 RMS gradient = 0.78E-06 energy = -3800.0228331995
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.022833199532215
MD| ***************************************************************************
MD| Step number 28284
MD| Time [fs] 14142.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.415285 22.785810
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002283320E+04 -0.380000067113E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243075 -3794.5187352852 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141191 -3797.6752604049 -3.16E+00
3 OT DIIS 0.15E+00 1.4 0.00055414 -3799.4182193116 -1.74E+00
4 OT DIIS 0.15E+00 1.4 0.00031037 -3799.7728834949 -3.55E-01
5 OT DIIS 0.15E+00 1.4 0.00018066 -3799.9192734724 -1.46E-01
6 OT DIIS 0.15E+00 1.4 0.00009611 -3799.9793029309 -6.00E-02
7 OT DIIS 0.15E+00 1.4 0.00005352 -3799.9956917524 -1.64E-02
8 OT DIIS 0.15E+00 1.4 0.00002841 -3800.0009549091 -5.26E-03
9 OT DIIS 0.15E+00 1.4 0.00001497 -3800.0024754324 -1.52E-03
10 OT DIIS 0.15E+00 1.4 0.00000953 -3800.0028355349 -3.60E-04
11 OT DIIS 0.15E+00 1.4 0.00000533 -3800.0030079610 -1.72E-04
12 OT DIIS 0.15E+00 1.4 0.00000295 -3800.0030645425 -5.66E-05
13 OT DIIS 0.15E+00 1.4 0.00000201 -3800.0030786462 -1.41E-05
14 OT DIIS 0.15E+00 1.4 0.00000139 -3800.0030851338 -6.49E-06
15 OT DIIS 0.15E+00 1.4 0.00000101 -3800.0030881539 -3.02E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000001984 -0.0000001984
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001990
Total charge density g-space grids: -0.0000001990
Overlap energy of the core charge distribution: 0.00001415590832
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.49645900766063
Hartree energy: 4107.27837984075904
Exchange-correlation energy: -928.30385677620336
Total energy: -3800.00308815385324
outer SCF iter = 1 RMS gradient = 0.10E-05 energy = -3800.0030881539
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000072 -3800.0030900871 -1.93E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000001984 -0.0000001984
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001990
Total charge density g-space grids: -0.0000001990
Overlap energy of the core charge distribution: 0.00001415590832
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.49691659307518
Hartree energy: 4107.27801405122045
Exchange-correlation energy: -928.30395050531615
Total energy: -3800.00309008709019
outer SCF iter = 2 RMS gradient = 0.72E-06 energy = -3800.0030900871
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.003090087090186
MD| ***************************************************************************
MD| Step number 28292
MD| Time [fs] 14146.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.756363 22.786208
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000309009E+04 -0.380000067146E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00242992 -3794.5338440185 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140880 -3797.6842977467 -3.15E+00
3 OT DIIS 0.15E+00 1.4 0.00055233 -3799.4161576339 -1.73E+00
4 OT DIIS 0.15E+00 1.4 0.00031176 -3799.7659257550 -3.50E-01
5 OT DIIS 0.15E+00 1.4 0.00017833 -3799.9165124527 -1.51E-01
6 OT DIIS 0.15E+00 1.4 0.00009250 -3799.9760662617 -5.96E-02
7 OT DIIS 0.15E+00 1.4 0.00005125 -3799.9912186489 -1.52E-02
8 OT DIIS 0.15E+00 1.4 0.00002703 -3799.9960192539 -4.80E-03
9 OT DIIS 0.15E+00 1.4 0.00001418 -3799.9973890623 -1.37E-03
10 OT DIIS 0.15E+00 1.4 0.00000860 -3799.9977283419 -3.39E-04
11 OT DIIS 0.15E+00 1.4 0.00000473 -3799.9978657196 -1.37E-04
12 OT DIIS 0.15E+00 1.4 0.00000313 -3799.9979016993 -3.60E-05
13 OT DIIS 0.15E+00 1.4 0.00000163 -3799.9979209539 -1.93E-05
14 OT DIIS 0.15E+00 1.4 0.00000111 -3799.9979250454 -4.09E-06
15 OT DIIS 0.15E+00 1.4 0.00000080 -3799.9979268431 -1.80E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999687 0.0000000313
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000307
Total charge density g-space grids: 0.0000000307
Overlap energy of the core charge distribution: 0.00001224252211
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.73467709212946
Hartree energy: 4106.38591144883321
Exchange-correlation energy: -928.64444324464125
Total energy: -3799.99792684313434
outer SCF iter = 1 RMS gradient = 0.80E-06 energy = -3799.9979268431
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.997926843134337
MD| ***************************************************************************
MD| Step number 28300
MD| Time [fs] 14150.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.953512 22.786364
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999792684E+04 -0.380000067109E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00246331 -3794.4248944344 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142092 -3797.6569802206 -3.23E+00
3 OT DIIS 0.15E+00 1.4 0.00056002 -3799.4069329877 -1.75E+00
4 OT DIIS 0.15E+00 1.4 0.00031239 -3799.7666680000 -3.60E-01
5 OT DIIS 0.15E+00 1.4 0.00018288 -3799.9122353770 -1.46E-01
6 OT DIIS 0.15E+00 1.4 0.00009558 -3799.9735830966 -6.13E-02
7 OT DIIS 0.15E+00 1.4 0.00005276 -3799.9896461690 -1.61E-02
8 OT DIIS 0.15E+00 1.4 0.00002772 -3799.9947277775 -5.08E-03
9 OT DIIS 0.15E+00 1.4 0.00001434 -3799.9961642457 -1.44E-03
10 OT DIIS 0.15E+00 1.4 0.00000901 -3799.9964897077 -3.25E-04
11 OT DIIS 0.15E+00 1.4 0.00000497 -3799.9966395427 -1.50E-04
12 OT DIIS 0.15E+00 1.4 0.00000267 -3799.9966873373 -4.78E-05
13 OT DIIS 0.15E+00 1.4 0.00000169 -3799.9966989879 -1.17E-05
14 OT DIIS 0.15E+00 1.4 0.00000115 -3799.9967030747 -4.09E-06
15 OT DIIS 0.15E+00 1.4 0.00000080 -3799.9967049762 -1.90E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999092 0.0000000908
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000902
Total charge density g-space grids: 0.0000000902
Overlap energy of the core charge distribution: 0.00001123079906
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.64984965125586
Hartree energy: 4107.15763963080190
Exchange-correlation energy: -928.33012110712752
Total energy: -3799.99670497624902
outer SCF iter = 1 RMS gradient = 0.80E-06 energy = -3799.9967049762
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.996704976249021
MD| ***************************************************************************
MD| Step number 28308
MD| Time [fs] 14154.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.585356 22.786471
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999670498E+04 -0.380000067056E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00250044 -3794.2810158120 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00144370 -3797.6111174111 -3.33E+00
3 OT DIIS 0.15E+00 1.4 0.00057165 -3799.4218088961 -1.81E+00
4 OT DIIS 0.15E+00 1.4 0.00031729 -3799.7987743954 -3.77E-01
5 OT DIIS 0.15E+00 1.4 0.00018396 -3799.9513418448 -1.53E-01
6 OT DIIS 0.15E+00 1.4 0.00009676 -3800.0138646604 -6.25E-02
7 OT DIIS 0.15E+00 1.4 0.00005338 -3800.0305672677 -1.67E-02
8 OT DIIS 0.15E+00 1.4 0.00002791 -3800.0358260754 -5.26E-03
9 OT DIIS 0.15E+00 1.4 0.00001450 -3800.0372893609 -1.46E-03
10 OT DIIS 0.15E+00 1.4 0.00000916 -3800.0376231377 -3.34E-04
11 OT DIIS 0.15E+00 1.4 0.00000492 -3800.0377831230 -1.60E-04
12 OT DIIS 0.15E+00 1.4 0.00000322 -3800.0378220631 -3.89E-05
13 OT DIIS 0.15E+00 1.4 0.00000184 -3800.0378410872 -1.90E-05
14 OT DIIS 0.15E+00 1.4 0.00000125 -3800.0378461272 -5.04E-06
15 OT DIIS 0.15E+00 1.4 0.00000093 -3800.0378482068 -2.08E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999738 0.0000000262
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000255
Total charge density g-space grids: 0.0000000255
Overlap energy of the core charge distribution: 0.00001518011121
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.84393969873963
Hartree energy: 4106.99637337420791
Exchange-correlation energy: -928.40409207786570
Total energy: -3800.03784820678584
outer SCF iter = 1 RMS gradient = 0.93E-06 energy = -3800.0378482068
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.037848206785839
MD| ***************************************************************************
MD| Step number 28316
MD| Time [fs] 14158.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.552796 22.786573
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003784821E+04 -0.380000067552E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00244957 -3794.5266812215 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141070 -3797.7198047430 -3.19E+00
3 OT DIIS 0.15E+00 1.4 0.00055891 -3799.4433300174 -1.72E+00
4 OT DIIS 0.15E+00 1.4 0.00031002 -3799.8032781689 -3.60E-01
5 OT DIIS 0.15E+00 1.4 0.00018203 -3799.9466190098 -1.43E-01
6 OT DIIS 0.15E+00 1.4 0.00009589 -3800.0076508787 -6.10E-02
7 OT DIIS 0.15E+00 1.4 0.00005259 -3800.0240612174 -1.64E-02
8 OT DIIS 0.15E+00 1.4 0.00002746 -3800.0291575343 -5.10E-03
9 OT DIIS 0.15E+00 1.4 0.00001425 -3800.0305708458 -1.41E-03
10 OT DIIS 0.15E+00 1.4 0.00000904 -3800.0308909293 -3.20E-04
11 OT DIIS 0.15E+00 1.4 0.00000493 -3800.0310448065 -1.54E-04
12 OT DIIS 0.15E+00 1.4 0.00000298 -3800.0310884209 -4.36E-05
13 OT DIIS 0.15E+00 1.4 0.00000189 -3800.0311033888 -1.50E-05
14 OT DIIS 0.15E+00 1.4 0.00000130 -3800.0311087048 -5.32E-06
15 OT DIIS 0.15E+00 1.4 0.00000097 -3800.0311110806 -2.38E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999421 0.0000000579
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000572
Total charge density g-space grids: 0.0000000572
Overlap energy of the core charge distribution: 0.00001275721599
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.01260376375285
Hartree energy: 4106.88505678351066
Exchange-correlation energy: -928.45470000311911
Total energy: -3800.03111108061694
outer SCF iter = 1 RMS gradient = 0.97E-06 energy = -3800.0311110806
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.031111080616938
MD| ***************************************************************************
MD| Step number 28324
MD| Time [fs] 14162.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.418533 22.786658
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003111108E+04 -0.380000067958E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00235908 -3794.8472440231 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00136555 -3797.8152629678 -2.97E+00
3 OT DIIS 0.15E+00 1.4 0.00053756 -3799.4398312708 -1.62E+00
4 OT DIIS 0.15E+00 1.4 0.00030066 -3799.7729923138 -3.33E-01
5 OT DIIS 0.15E+00 1.4 0.00017363 -3799.9111690273 -1.38E-01
6 OT DIIS 0.15E+00 1.4 0.00009050 -3799.9672593313 -5.61E-02
7 OT DIIS 0.15E+00 1.4 0.00004977 -3799.9817779214 -1.45E-02
8 OT DIIS 0.15E+00 1.4 0.00002626 -3799.9862920130 -4.51E-03
9 OT DIIS 0.15E+00 1.4 0.00001358 -3799.9875843113 -1.29E-03
10 OT DIIS 0.15E+00 1.4 0.00000861 -3799.9878744699 -2.90E-04
11 OT DIIS 0.15E+00 1.4 0.00000462 -3799.9880146589 -1.40E-04
12 OT DIIS 0.15E+00 1.4 0.00000287 -3799.9880507358 -3.61E-05
13 OT DIIS 0.15E+00 1.4 0.00000173 -3799.9880645294 -1.38E-05
14 OT DIIS 0.15E+00 1.4 0.00000115 -3799.9880687261 -4.20E-06
15 OT DIIS 0.15E+00 1.4 0.00000083 -3799.9880703904 -1.66E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000290 -0.0000000290
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000297
Total charge density g-space grids: -0.0000000297
Overlap energy of the core charge distribution: 0.00001187413036
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.97862569377821
Hartree energy: 4107.68143311453969
Exchange-correlation energy: -928.17405669087225
Total energy: -3799.98807039040184
outer SCF iter = 1 RMS gradient = 0.83E-06 energy = -3799.9880703904
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.988070390401845
MD| ***************************************************************************
MD| Step number 28332
MD| Time [fs] 14166.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.706760 22.786914
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998807039E+04 -0.380000067790E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00236590 -3794.8240293186 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137182 -3797.8105606563 -2.99E+00
3 OT DIIS 0.15E+00 1.4 0.00053982 -3799.4533488853 -1.64E+00
4 OT DIIS 0.15E+00 1.4 0.00030511 -3799.7878013946 -3.34E-01
5 OT DIIS 0.15E+00 1.4 0.00017493 -3799.9316906121 -1.44E-01
6 OT DIIS 0.15E+00 1.4 0.00009071 -3799.9890040467 -5.73E-02
7 OT DIIS 0.15E+00 1.4 0.00005022 -3800.0035440030 -1.45E-02
8 OT DIIS 0.15E+00 1.4 0.00002644 -3800.0081397220 -4.60E-03
9 OT DIIS 0.15E+00 1.4 0.00001379 -3800.0094431813 -1.30E-03
10 OT DIIS 0.15E+00 1.4 0.00000842 -3800.0097573449 -3.14E-04
11 OT DIIS 0.15E+00 1.4 0.00000450 -3800.0098906520 -1.33E-04
12 OT DIIS 0.15E+00 1.4 0.00000302 -3800.0099215611 -3.09E-05
13 OT DIIS 0.15E+00 1.4 0.00000154 -3800.0099391832 -1.76E-05
14 OT DIIS 0.15E+00 1.4 0.00000102 -3800.0099427308 -3.55E-06
15 OT DIIS 0.15E+00 1.4 0.00000073 -3800.0099441504 -1.42E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000948 -0.0000000948
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000954
Total charge density g-space grids: -0.0000000954
Overlap energy of the core charge distribution: 0.00001369075987
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.33905331834012
Hartree energy: 4106.68077100979644
Exchange-correlation energy: -928.55569778728841
Total energy: -3800.00994415036985
outer SCF iter = 1 RMS gradient = 0.73E-06 energy = -3800.0099441504
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.009944150369847
MD| ***************************************************************************
MD| Step number 28340
MD| Time [fs] 14170.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 26.514561 22.787410
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000994415E+04 -0.380000067914E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00245882 -3794.4536122344 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142017 -3797.6762792897 -3.22E+00
3 OT DIIS 0.15E+00 1.4 0.00055693 -3799.4264276838 -1.75E+00
4 OT DIIS 0.15E+00 1.4 0.00031314 -3799.7812691173 -3.55E-01
5 OT DIIS 0.15E+00 1.4 0.00018443 -3799.9277058003 -1.46E-01
6 OT DIIS 0.15E+00 1.4 0.00009684 -3799.9904151800 -6.27E-02
7 OT DIIS 0.15E+00 1.4 0.00005349 -3800.0070345115 -1.66E-02
8 OT DIIS 0.15E+00 1.4 0.00002821 -3800.0122870369 -5.25E-03
9 OT DIIS 0.15E+00 1.4 0.00001460 -3800.0137851481 -1.50E-03
10 OT DIIS 0.15E+00 1.4 0.00000920 -3800.0141242319 -3.39E-04
11 OT DIIS 0.15E+00 1.4 0.00000513 -3800.0142808309 -1.57E-04
12 OT DIIS 0.15E+00 1.4 0.00000277 -3800.0143328394 -5.20E-05
13 OT DIIS 0.15E+00 1.4 0.00000175 -3800.0143460652 -1.32E-05
14 OT DIIS 0.15E+00 1.4 0.00000123 -3800.0143506425 -4.58E-06
15 OT DIIS 0.15E+00 1.4 0.00000086 -3800.0143530916 -2.45E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000900 -0.0000000900
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000907
Total charge density g-space grids: -0.0000000907
Overlap energy of the core charge distribution: 0.00001198772957
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.14136829106064
Hartree energy: 4107.52003099368085
Exchange-correlation energy: -928.20167998209490
Total energy: -3800.01435309160206
outer SCF iter = 1 RMS gradient = 0.86E-06 energy = -3800.0143530916
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.014353091602061
MD| ***************************************************************************
MD| Step number 28348
MD| Time [fs] 14174.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.517615 22.787640
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001435309E+04 -0.380000068095E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00249111 -3794.3213955331 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00143939 -3797.6271876528 -3.31E+00
3 OT DIIS 0.15E+00 1.4 0.00056881 -3799.4281097188 -1.80E+00
4 OT DIIS 0.15E+00 1.4 0.00031867 -3799.7988704808 -3.71E-01
5 OT DIIS 0.15E+00 1.4 0.00018470 -3799.9528852286 -1.54E-01
6 OT DIIS 0.15E+00 1.4 0.00009597 -3800.0164353037 -6.36E-02
7 OT DIIS 0.15E+00 1.4 0.00005279 -3800.0328405856 -1.64E-02
8 OT DIIS 0.15E+00 1.4 0.00002775 -3800.0379627665 -5.12E-03
9 OT DIIS 0.15E+00 1.4 0.00001452 -3800.0394100347 -1.45E-03
10 OT DIIS 0.15E+00 1.4 0.00000887 -3800.0397637677 -3.54E-04
11 OT DIIS 0.15E+00 1.4 0.00000494 -3800.0399094170 -1.46E-04
12 OT DIIS 0.15E+00 1.4 0.00000321 -3800.0399496848 -4.03E-05
13 OT DIIS 0.15E+00 1.4 0.00000167 -3800.0399702159 -2.05E-05
14 OT DIIS 0.15E+00 1.4 0.00000114 -3800.0399744196 -4.20E-06
15 OT DIIS 0.15E+00 1.4 0.00000083 -3800.0399763213 -1.90E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999380 0.0000000620
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000614
Total charge density g-space grids: 0.0000000614
Overlap energy of the core charge distribution: 0.00001400458408
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.78625696283916
Hartree energy: 4107.04099232253520
Exchange-correlation energy: -928.39315522923403
Total energy: -3800.03997632125265
outer SCF iter = 1 RMS gradient = 0.83E-06 energy = -3800.0399763213
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.039976321252652
MD| ***************************************************************************
MD| Step number 28356
MD| Time [fs] 14178.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.132835 22.787951
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003997632E+04 -0.380000068617E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00248499 -3794.3945112550 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142866 -3797.6786046260 -3.28E+00
3 OT DIIS 0.15E+00 1.4 0.00056425 -3799.4411733700 -1.76E+00
4 OT DIIS 0.15E+00 1.4 0.00031293 -3799.8058212380 -3.65E-01
5 OT DIIS 0.15E+00 1.4 0.00018233 -3799.9520336860 -1.46E-01
6 OT DIIS 0.15E+00 1.4 0.00009552 -3800.0127394020 -6.07E-02
7 OT DIIS 0.15E+00 1.4 0.00005293 -3800.0287239517 -1.60E-02
8 OT DIIS 0.15E+00 1.4 0.00002795 -3800.0337959955 -5.07E-03
9 OT DIIS 0.15E+00 1.4 0.00001462 -3800.0352399527 -1.44E-03
10 OT DIIS 0.15E+00 1.4 0.00000895 -3800.0355874867 -3.48E-04
11 OT DIIS 0.15E+00 1.4 0.00000489 -3800.0357351490 -1.48E-04
12 OT DIIS 0.15E+00 1.4 0.00000269 -3800.0357801182 -4.50E-05
13 OT DIIS 0.15E+00 1.4 0.00000176 -3800.0357911409 -1.10E-05
14 OT DIIS 0.15E+00 1.4 0.00000111 -3800.0357958502 -4.71E-06
15 OT DIIS 0.15E+00 1.4 0.00000076 -3800.0357975672 -1.72E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999281 0.0000000719
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000713
Total charge density g-space grids: 0.0000000713
Overlap energy of the core charge distribution: 0.00001193277420
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.67096253571708
Hartree energy: 4107.13320068827397
Exchange-correlation energy: -928.36588834195868
Total energy: -3800.03579756717136
outer SCF iter = 1 RMS gradient = 0.76E-06 energy = -3800.0357975672
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.035797567171358
MD| ***************************************************************************
MD| Step number 28364
MD| Time [fs] 14182.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.436993 22.788170
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003579757E+04 -0.380000069083E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00247505 -3794.3543950373 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00143151 -3797.6203100205 -3.27E+00
3 OT DIIS 0.15E+00 1.4 0.00056501 -3799.4033192638 -1.78E+00
4 OT DIIS 0.15E+00 1.4 0.00031593 -3799.7707374293 -3.67E-01
5 OT DIIS 0.15E+00 1.4 0.00018496 -3799.9207581181 -1.50E-01
6 OT DIIS 0.15E+00 1.4 0.00009593 -3799.9844194965 -6.37E-02
7 OT DIIS 0.15E+00 1.4 0.00005246 -3800.0007690054 -1.63E-02
8 OT DIIS 0.15E+00 1.4 0.00002746 -3800.0058018397 -5.03E-03
9 OT DIIS 0.15E+00 1.4 0.00001424 -3800.0072157990 -1.41E-03
10 OT DIIS 0.15E+00 1.4 0.00000915 -3800.0075327740 -3.17E-04
11 OT DIIS 0.15E+00 1.4 0.00000502 -3800.0076921318 -1.59E-04
12 OT DIIS 0.15E+00 1.4 0.00000309 -3800.0077371980 -4.51E-05
13 OT DIIS 0.15E+00 1.4 0.00000193 -3800.0077538485 -1.67E-05
14 OT DIIS 0.15E+00 1.4 0.00000136 -3800.0077594258 -5.58E-06
15 OT DIIS 0.15E+00 1.4 0.00000102 -3800.0077620227 -2.60E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000000659 -0.0000000659
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000665
Total charge density g-space grids: -0.0000000665
Overlap energy of the core charge distribution: 0.00001240784496
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.40498709699386
Hartree energy: 4107.35758328903285
Exchange-correlation energy: -928.29626043459132
Total energy: -3800.00776202269753
outer SCF iter = 1 RMS gradient = 0.10E-05 energy = -3800.0077620227
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000069 -3800.0077640025 -1.98E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000000659 -0.0000000659
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000665
Total charge density g-space grids: -0.0000000665
Overlap energy of the core charge distribution: 0.00001240784496
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.40558422797631
Hartree energy: 4107.35710888333506
Exchange-correlation energy: -928.29638513966779
Total energy: -3800.00776400249015
outer SCF iter = 2 RMS gradient = 0.69E-06 energy = -3800.0077640025
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.007764002490148
MD| ***************************************************************************
MD| Step number 28372
MD| Time [fs] 14186.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.107982 22.788478
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000776400E+04 -0.380000069177E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00242137 -3794.5799138606 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140361 -3797.7083435143 -3.13E+00
3 OT DIIS 0.15E+00 1.4 0.00055281 -3799.4282227710 -1.72E+00
4 OT DIIS 0.15E+00 1.4 0.00031071 -3799.7808648926 -3.53E-01
5 OT DIIS 0.15E+00 1.4 0.00017840 -3799.9297889581 -1.49E-01
6 OT DIIS 0.15E+00 1.4 0.00009345 -3799.9890115120 -5.92E-02
7 OT DIIS 0.15E+00 1.4 0.00005220 -3800.0044139945 -1.54E-02
8 OT DIIS 0.15E+00 1.4 0.00002754 -3800.0094125186 -5.00E-03
9 OT DIIS 0.15E+00 1.4 0.00001435 -3800.0108354549 -1.42E-03
10 OT DIIS 0.15E+00 1.4 0.00000902 -3800.0111662360 -3.31E-04
11 OT DIIS 0.15E+00 1.4 0.00000483 -3800.0113218193 -1.56E-04
12 OT DIIS 0.15E+00 1.4 0.00000319 -3800.0113594004 -3.76E-05
13 OT DIIS 0.15E+00 1.4 0.00000195 -3800.0113772918 -1.79E-05
14 OT DIIS 0.15E+00 1.4 0.00000132 -3800.0113831859 -5.89E-06
15 OT DIIS 0.15E+00 1.4 0.00000098 -3800.0113856276 -2.44E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000202 -0.0000000202
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000209
Total charge density g-space grids: -0.0000000209
Overlap energy of the core charge distribution: 0.00001570974301
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.05521297333644
Hartree energy: 4106.89544144620049
Exchange-correlation energy: -928.48797137490988
Total energy: -3800.01138562760661
outer SCF iter = 1 RMS gradient = 0.98E-06 energy = -3800.0113856276
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.011385627606614
MD| ***************************************************************************
MD| Step number 28380
MD| Time [fs] 14190.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.057321 22.788645
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001138563E+04 -0.380000069319E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00234635 -3794.9007396846 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00135887 -3797.8378229015 -2.94E+00
3 OT DIIS 0.15E+00 1.4 0.00053394 -3799.4470640462 -1.61E+00
4 OT DIIS 0.15E+00 1.4 0.00030092 -3799.7751548804 -3.28E-01
5 OT DIIS 0.15E+00 1.4 0.00017463 -3799.9137259011 -1.39E-01
6 OT DIIS 0.15E+00 1.4 0.00009107 -3799.9707965531 -5.71E-02
7 OT DIIS 0.15E+00 1.4 0.00005043 -3799.9855221778 -1.47E-02
8 OT DIIS 0.15E+00 1.4 0.00002657 -3799.9901959322 -4.67E-03
9 OT DIIS 0.15E+00 1.4 0.00001369 -3799.9915270477 -1.33E-03
10 OT DIIS 0.15E+00 1.4 0.00000872 -3799.9918209296 -2.94E-04
11 OT DIIS 0.15E+00 1.4 0.00000474 -3799.9919639459 -1.43E-04
12 OT DIIS 0.15E+00 1.4 0.00000285 -3799.9920041578 -4.02E-05
13 OT DIIS 0.15E+00 1.4 0.00000178 -3799.9920176069 -1.34E-05
14 OT DIIS 0.15E+00 1.4 0.00000122 -3799.9920222065 -4.60E-06
15 OT DIIS 0.15E+00 1.4 0.00000088 -3799.9920242252 -2.02E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999104 0.0000000896
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000889
Total charge density g-space grids: 0.0000000889
Overlap energy of the core charge distribution: 0.00001227364634
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.20185997841236
Hartree energy: 4107.51116302831269
Exchange-correlation energy: -928.23097512357447
Total energy: -3799.99202422518192
outer SCF iter = 1 RMS gradient = 0.88E-06 energy = -3799.9920242252
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.992024225181922
MD| ***************************************************************************
MD| Step number 28388
MD| Time [fs] 14194.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.351324 22.788852
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999202423E+04 -0.380000069204E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00237694 -3794.7713054296 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137619 -3797.7838433786 -3.01E+00
3 OT DIIS 0.15E+00 1.4 0.00054524 -3799.4343894406 -1.65E+00
4 OT DIIS 0.15E+00 1.4 0.00030641 -3799.7768152804 -3.42E-01
5 OT DIIS 0.15E+00 1.4 0.00017854 -3799.9195725395 -1.43E-01
6 OT DIIS 0.15E+00 1.4 0.00009280 -3799.9793069727 -5.97E-02
7 OT DIIS 0.15E+00 1.4 0.00005102 -3799.9946711589 -1.54E-02
8 OT DIIS 0.15E+00 1.4 0.00002674 -3799.9994407879 -4.77E-03
9 OT DIIS 0.15E+00 1.4 0.00001389 -3800.0007723441 -1.33E-03
10 OT DIIS 0.15E+00 1.4 0.00000865 -3800.0010824558 -3.10E-04
11 OT DIIS 0.15E+00 1.4 0.00000461 -3800.0012236737 -1.41E-04
12 OT DIIS 0.15E+00 1.4 0.00000304 -3800.0012570058 -3.33E-05
13 OT DIIS 0.15E+00 1.4 0.00000166 -3800.0012741327 -1.71E-05
14 OT DIIS 0.15E+00 1.4 0.00000112 -3800.0012780951 -3.96E-06
15 OT DIIS 0.15E+00 1.4 0.00000082 -3800.0012797861 -1.69E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999663 0.0000000337
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000331
Total charge density g-space grids: 0.0000000331
Overlap energy of the core charge distribution: 0.00001326455279
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.99946512812130
Hartree energy: 4106.93446808735825
Exchange-correlation energy: -928.46114188418994
Total energy: -3800.00127978613591
outer SCF iter = 1 RMS gradient = 0.82E-06 energy = -3800.0012797861
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.001279786135910
MD| ***************************************************************************
MD| Step number 28396
MD| Time [fs] 14198.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.562584 22.788954
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000127979E+04 -0.380000069212E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00246394 -3794.4141903581 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142434 -3797.6504369511 -3.24E+00
3 OT DIIS 0.15E+00 1.4 0.00056346 -3799.4140716713 -1.76E+00
4 OT DIIS 0.15E+00 1.4 0.00031410 -3799.7800478317 -3.66E-01
5 OT DIIS 0.15E+00 1.4 0.00018518 -3799.9271351552 -1.47E-01
6 OT DIIS 0.15E+00 1.4 0.00009772 -3799.9902408472 -6.31E-02
7 OT DIIS 0.15E+00 1.5 0.00005372 -3800.0072602177 -1.70E-02
8 OT DIIS 0.15E+00 1.4 0.00002815 -3800.0125537971 -5.29E-03
9 OT DIIS 0.15E+00 1.4 0.00001462 -3800.0140279093 -1.47E-03
10 OT DIIS 0.15E+00 1.4 0.00000915 -3800.0143685246 -3.41E-04
11 OT DIIS 0.15E+00 1.4 0.00000502 -3800.0145233734 -1.55E-04
12 OT DIIS 0.15E+00 1.4 0.00000277 -3800.0145713495 -4.80E-05
13 OT DIIS 0.15E+00 1.4 0.00000178 -3800.0145836693 -1.23E-05
14 OT DIIS 0.15E+00 1.4 0.00000119 -3800.0145883840 -4.71E-06
15 OT DIIS 0.15E+00 1.4 0.00000084 -3800.0145903696 -1.99E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999957 0.0000000043
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000037
Total charge density g-space grids: 0.0000000037
Overlap energy of the core charge distribution: 0.00001405914852
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.38037595709375
Hartree energy: 4107.36876295375077
Exchange-correlation energy: -928.28965895764645
Total energy: -3800.01459036963115
outer SCF iter = 1 RMS gradient = 0.84E-06 energy = -3800.0145903696
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.014590369631151
MD| ***************************************************************************
MD| Step number 28404
MD| Time [fs] 14202.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.568412 22.789057
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001459037E+04 -0.380000069395E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00247640 -3794.3229865296 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00143686 -3797.5956897590 -3.27E+00
3 OT DIIS 0.15E+00 1.4 0.00056867 -3799.3999503316 -1.80E+00
4 OT DIIS 0.15E+00 1.4 0.00031919 -3799.7726192774 -3.73E-01
5 OT DIIS 0.15E+00 1.4 0.00018547 -3799.9275894913 -1.55E-01
6 OT DIIS 0.15E+00 1.4 0.00009616 -3799.9920471095 -6.45E-02
7 OT DIIS 0.15E+00 1.4 0.00005297 -3800.0085055309 -1.65E-02
8 OT DIIS 0.15E+00 1.4 0.00002784 -3800.0136496736 -5.14E-03
9 OT DIIS 0.15E+00 1.4 0.00001456 -3800.0150951245 -1.45E-03
10 OT DIIS 0.15E+00 1.4 0.00000898 -3800.0154420129 -3.47E-04
11 OT DIIS 0.15E+00 1.4 0.00000480 -3800.0155943690 -1.52E-04
12 OT DIIS 0.15E+00 1.4 0.00000318 -3800.0156302766 -3.59E-05
13 OT DIIS 0.15E+00 1.4 0.00000165 -3800.0156496991 -1.94E-05
14 OT DIIS 0.15E+00 1.4 0.00000110 -3800.0156535895 -3.89E-06
15 OT DIIS 0.15E+00 1.4 0.00000079 -3800.0156552251 -1.64E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999489 0.0000000511
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000504
Total charge density g-space grids: 0.0000000504
Overlap energy of the core charge distribution: 0.00001303541859
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.58420409240762
Hartree energy: 4107.21341056583515
Exchange-correlation energy: -928.33919853677116
Total energy: -3800.01565522508872
outer SCF iter = 1 RMS gradient = 0.79E-06 energy = -3800.0156552251
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.015655225088722
MD| ***************************************************************************
MD| Step number 28412
MD| Time [fs] 14206.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.444995 22.789144
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001565523E+04 -0.380000069592E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00242169 -3794.5953141558 -3.79E+03
2 OT DIIS 0.15E+00 1.3 0.00140379 -3797.7249161135 -3.13E+00
3 OT DIIS 0.15E+00 1.4 0.00055065 -3799.4437915993 -1.72E+00
4 OT DIIS 0.15E+00 1.4 0.00030977 -3799.7919934417 -3.48E-01
5 OT DIIS 0.15E+00 1.4 0.00017845 -3799.9392396373 -1.47E-01
6 OT DIIS 0.15E+00 1.4 0.00009372 -3799.9982163705 -5.90E-02
7 OT DIIS 0.15E+00 1.4 0.00005261 -3800.0136506210 -1.54E-02
8 OT DIIS 0.15E+00 1.4 0.00002794 -3800.0187109168 -5.06E-03
9 OT DIIS 0.15E+00 1.4 0.00001469 -3800.0201761858 -1.47E-03
10 OT DIIS 0.15E+00 1.4 0.00000924 -3800.0205251642 -3.49E-04
11 OT DIIS 0.15E+00 1.4 0.00000503 -3800.0206880659 -1.63E-04
12 OT DIIS 0.15E+00 1.4 0.00000307 -3800.0207332289 -4.52E-05
13 OT DIIS 0.15E+00 1.4 0.00000208 -3800.0207479522 -1.47E-05
14 OT DIIS 0.15E+00 1.4 0.00000137 -3800.0207551529 -7.20E-06
15 OT DIIS 0.15E+00 1.4 0.00000102 -3800.0207579039 -2.75E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1779.9999998547 0.0000001453
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001446
Total charge density g-space grids: 0.0000001446
Overlap energy of the core charge distribution: 0.00001357251060
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.04692497460974
Hartree energy: 4106.88444824259932
Exchange-correlation energy: -928.47806031162781
Total energy: -3800.02075790388608
outer SCF iter = 1 RMS gradient = 0.10E-05 energy = -3800.0207579039
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000073 -3800.0207598232 -1.92E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1779.9999998547 0.0000001453
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001446
Total charge density g-space grids: 0.0000001446
Overlap energy of the core charge distribution: 0.00001357251060
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.04726772091180
Hartree energy: 4106.88416466948638
Exchange-correlation energy: -928.47812140412111
Total energy: -3800.02075982319002
outer SCF iter = 2 RMS gradient = 0.73E-06 energy = -3800.0207598232
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.020759823190019
MD| ***************************************************************************
MD| Step number 28420
MD| Time [fs] 14210.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 26.784116 22.789670
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002075982E+04 -0.380000069857E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00239620 -3794.6779507771 -3.79E+03
2 OT DIIS 0.15E+00 1.3 0.00139071 -3797.7441131950 -3.07E+00
3 OT DIIS 0.15E+00 1.4 0.00054252 -3799.4333986005 -1.69E+00
4 OT DIIS 0.15E+00 1.4 0.00030651 -3799.7709034564 -3.38E-01
5 OT DIIS 0.15E+00 1.4 0.00017706 -3799.9149732061 -1.44E-01
6 OT DIIS 0.15E+00 1.4 0.00009174 -3799.9736884566 -5.87E-02
7 OT DIIS 0.15E+00 1.4 0.00005069 -3799.9885696234 -1.49E-02
8 OT DIIS 0.15E+00 1.4 0.00002672 -3799.9932671245 -4.70E-03
9 OT DIIS 0.15E+00 1.4 0.00001385 -3799.9946113503 -1.34E-03
10 OT DIIS 0.15E+00 1.4 0.00000883 -3799.9949131669 -3.02E-04
11 OT DIIS 0.15E+00 1.4 0.00000472 -3799.9950617553 -1.49E-04
12 OT DIIS 0.15E+00 1.4 0.00000296 -3799.9950993434 -3.76E-05
13 OT DIIS 0.15E+00 1.4 0.00000179 -3799.9951143561 -1.50E-05
14 OT DIIS 0.15E+00 1.4 0.00000121 -3799.9951189390 -4.58E-06
15 OT DIIS 0.15E+00 1.4 0.00000089 -3799.9951208810 -1.94E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000002 -0.0000000002
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000008
Total charge density g-space grids: -0.0000000008
Overlap energy of the core charge distribution: 0.00001187749103
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.01756390148603
Hartree energy: 4106.90987550578939
Exchange-correlation energy: -928.44848778378719
Total energy: -3799.99512088099846
outer SCF iter = 1 RMS gradient = 0.89E-06 energy = -3799.9951208810
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.995120880998456
MD| ***************************************************************************
MD| Step number 28428
MD| Time [fs] 14214.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.760073 22.789798
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999512088E+04 -0.380000069783E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243468 -3794.4785114449 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141717 -3797.6472850989 -3.17E+00
3 OT DIIS 0.15E+00 1.4 0.00055608 -3799.4080569776 -1.76E+00
4 OT DIIS 0.15E+00 1.4 0.00031325 -3799.7648837679 -3.57E-01
5 OT DIIS 0.15E+00 1.4 0.00018198 -3799.9149939284 -1.50E-01
6 OT DIIS 0.15E+00 1.4 0.00009533 -3799.9768262973 -6.18E-02
7 OT DIIS 0.15E+00 1.4 0.00005275 -3799.9929893210 -1.62E-02
8 OT DIIS 0.15E+00 1.4 0.00002775 -3799.9980779210 -5.09E-03
9 OT DIIS 0.15E+00 1.4 0.00001454 -3799.9995054466 -1.43E-03
10 OT DIIS 0.15E+00 1.4 0.00000901 -3799.9998477423 -3.42E-04
11 OT DIIS 0.15E+00 1.4 0.00000476 -3800.0000017353 -1.54E-04
12 OT DIIS 0.15E+00 1.4 0.00000303 -3800.0000385859 -3.69E-05
13 OT DIIS 0.15E+00 1.4 0.00000185 -3800.0000536663 -1.51E-05
14 OT DIIS 0.15E+00 1.4 0.00000118 -3800.0000587035 -5.04E-06
15 OT DIIS 0.15E+00 1.4 0.00000085 -3800.0000605139 -1.81E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000988 -0.0000000988
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000994
Total charge density g-space grids: -0.0000000994
Overlap energy of the core charge distribution: 0.00001272720278
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.58265086981146
Hartree energy: 4107.21614747149579
Exchange-correlation energy: -928.32478720044355
Total energy: -3800.00006051391074
outer SCF iter = 1 RMS gradient = 0.85E-06 energy = -3800.0000605139
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.000060513910739
MD| ***************************************************************************
MD| Step number 28436
MD| Time [fs] 14218.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.498714 22.789891
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000006051E+04 -0.380000069775E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00244163 -3794.4861028069 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141470 -3797.6669771385 -3.18E+00
3 OT DIIS 0.15E+00 1.4 0.00056033 -3799.4119070364 -1.74E+00
4 OT DIIS 0.15E+00 1.4 0.00031366 -3799.7739796327 -3.62E-01
5 OT DIIS 0.15E+00 1.4 0.00018759 -3799.9188245709 -1.45E-01
6 OT DIIS 0.15E+00 1.4 0.00009793 -3799.9843901329 -6.56E-02
7 OT DIIS 0.15E+00 1.4 0.00005311 -3800.0016331328 -1.72E-02
8 OT DIIS 0.15E+00 1.4 0.00002755 -3800.0068387090 -5.21E-03
9 OT DIIS 0.15E+00 1.4 0.00001421 -3800.0082534493 -1.41E-03
10 OT DIIS 0.15E+00 1.4 0.00000906 -3800.0085681846 -3.15E-04
11 OT DIIS 0.15E+00 1.4 0.00000492 -3800.0087211317 -1.53E-04
12 OT DIIS 0.15E+00 1.4 0.00000273 -3800.0087670228 -4.59E-05
13 OT DIIS 0.15E+00 1.4 0.00000167 -3800.0087795861 -1.26E-05
14 OT DIIS 0.15E+00 1.4 0.00000116 -3800.0087834896 -3.90E-06
15 OT DIIS 0.15E+00 1.4 0.00000081 -3800.0087854226 -1.93E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999642 0.0000000358
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000352
Total charge density g-space grids: 0.0000000352
Overlap energy of the core charge distribution: 0.00001377638078
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.93923606523913
Hartree energy: 4106.23001807615765
Exchange-correlation energy: -928.70396895837985
Total energy: -3800.00878542258124
outer SCF iter = 1 RMS gradient = 0.81E-06 energy = -3800.0087854226
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.008785422581241
MD| ***************************************************************************
MD| Step number 28444
MD| Time [fs] 14222.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.655434 22.790004
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000878542E+04 -0.380000069881E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00235208 -3794.8495045496 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00136433 -3797.8024464070 -2.95E+00
3 OT DIIS 0.15E+00 1.4 0.00053778 -3799.4282575259 -1.63E+00
4 OT DIIS 0.15E+00 1.4 0.00029943 -3799.7627516732 -3.34E-01
5 OT DIIS 0.15E+00 1.4 0.00017365 -3799.8993030681 -1.37E-01
6 OT DIIS 0.15E+00 1.4 0.00009190 -3799.9551468041 -5.58E-02
7 OT DIIS 0.15E+00 1.4 0.00005089 -3799.9702238493 -1.51E-02
8 OT DIIS 0.15E+00 1.4 0.00002677 -3799.9750016805 -4.78E-03
9 OT DIIS 0.15E+00 1.4 0.00001397 -3799.9763456755 -1.34E-03
10 OT DIIS 0.15E+00 1.4 0.00000892 -3799.9766538564 -3.08E-04
11 OT DIIS 0.15E+00 1.4 0.00000489 -3799.9768053027 -1.51E-04
12 OT DIIS 0.15E+00 1.4 0.00000298 -3799.9768486010 -4.33E-05
13 OT DIIS 0.15E+00 1.4 0.00000198 -3799.9768632194 -1.46E-05
14 OT DIIS 0.15E+00 1.4 0.00000135 -3799.9768694327 -6.21E-06
15 OT DIIS 0.15E+00 1.4 0.00000100 -3799.9768721083 -2.68E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1779.9999999952 0.0000000048
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000042
Total charge density g-space grids: 0.0000000042
Overlap energy of the core charge distribution: 0.00001040682513
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.39039073495542
Hartree energy: 4107.35576883700469
Exchange-correlation energy: -928.24895770507408
Total energy: -3799.97687210826598
outer SCF iter = 1 RMS gradient = 0.10E-05 energy = -3799.9768721083
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000070 -3799.9768739673 -1.86E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1779.9999999951 0.0000000049
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000042
Total charge density g-space grids: 0.0000000042
Overlap energy of the core charge distribution: 0.00001040682513
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.39062158440584
Hartree energy: 4107.35561040191169
Exchange-correlation energy: -928.24903197843992
Total energy: -3799.97687396727542
outer SCF iter = 2 RMS gradient = 0.70E-06 energy = -3799.9768739673
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.976873967275424
MD| ***************************************************************************
MD| Step number 28452
MD| Time [fs] 14226.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.631717 22.790377
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997687397E+04 -0.380000069569E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00230551 -3795.0503130342 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00133895 -3797.8885681484 -2.84E+00
3 OT DIIS 0.15E+00 1.4 0.00052525 -3799.4569287500 -1.57E+00
4 OT DIIS 0.15E+00 1.4 0.00029414 -3799.7749640825 -3.18E-01
5 OT DIIS 0.15E+00 1.4 0.00016771 -3799.9090645830 -1.34E-01
6 OT DIIS 0.15E+00 1.4 0.00008756 -3799.9614049694 -5.23E-02
7 OT DIIS 0.15E+00 1.4 0.00004861 -3799.9749186323 -1.35E-02
8 OT DIIS 0.15E+00 1.4 0.00002565 -3799.9792228002 -4.30E-03
9 OT DIIS 0.15E+00 1.4 0.00001334 -3799.9804539781 -1.23E-03
10 OT DIIS 0.15E+00 1.4 0.00000833 -3799.9807409643 -2.87E-04
11 OT DIIS 0.15E+00 1.4 0.00000436 -3799.9808738659 -1.33E-04
12 OT DIIS 0.15E+00 1.4 0.00000293 -3799.9809024194 -2.86E-05
13 OT DIIS 0.15E+00 1.4 0.00000159 -3799.9809183737 -1.60E-05
14 OT DIIS 0.15E+00 1.4 0.00000103 -3799.9809221577 -3.78E-06
15 OT DIIS 0.15E+00 1.4 0.00000075 -3799.9809235311 -1.37E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998883 0.0000001117
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001111
Total charge density g-space grids: 0.0000001111
Overlap energy of the core charge distribution: 0.00001267855567
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.77665281506506
Hartree energy: 4106.37064301558075
Exchange-correlation energy: -928.65414765829826
Total energy: -3799.98092353107450
outer SCF iter = 1 RMS gradient = 0.75E-06 energy = -3799.9809235311
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.980923531074495
MD| ***************************************************************************
MD| Step number 28460
MD| Time [fs] 14230.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.776077 22.790506
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998092353E+04 -0.380000069309E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00239553 -3794.6738197360 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139243 -3797.7405041343 -3.07E+00
3 OT DIIS 0.15E+00 1.4 0.00054237 -3799.4365840298 -1.70E+00
4 OT DIIS 0.15E+00 1.4 0.00030726 -3799.7737205831 -3.37E-01
5 OT DIIS 0.15E+00 1.4 0.00017807 -3799.9183085901 -1.45E-01
6 OT DIIS 0.15E+00 1.4 0.00009165 -3799.9779440965 -5.96E-02
7 OT DIIS 0.15E+00 1.4 0.00005059 -3799.9927322462 -1.48E-02
8 OT DIIS 0.15E+00 1.4 0.00002688 -3799.9973642141 -4.63E-03
9 OT DIIS 0.15E+00 1.4 0.00001395 -3799.9987162478 -1.35E-03
10 OT DIIS 0.15E+00 1.4 0.00000882 -3799.9990240850 -3.08E-04
11 OT DIIS 0.15E+00 1.4 0.00000470 -3799.9991711656 -1.47E-04
12 OT DIIS 0.15E+00 1.4 0.00000280 -3799.9992100077 -3.88E-05
13 OT DIIS 0.15E+00 1.4 0.00000176 -3799.9992224392 -1.24E-05
14 OT DIIS 0.15E+00 1.4 0.00000117 -3799.9992267880 -4.35E-06
15 OT DIIS 0.15E+00 1.4 0.00000084 -3799.9992286246 -1.84E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000455 -0.0000000455
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000461
Total charge density g-space grids: -0.0000000461
Overlap energy of the core charge distribution: 0.00001390734977
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.92002079903659
Hartree energy: 4106.24693005384506
Exchange-correlation energy: -928.69210900289443
Total energy: -3799.99922862464246
outer SCF iter = 1 RMS gradient = 0.84E-06 energy = -3799.9992286246
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.999228624642456
MD| ***************************************************************************
MD| Step number 28468
MD| Time [fs] 14234.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.353461 22.790580
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999922862E+04 -0.380000069290E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00249524 -3794.2163988523 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00145478 -3797.5471023160 -3.33E+00
3 OT DIIS 0.15E+00 1.4 0.00056845 -3799.4052842835 -1.86E+00
4 OT DIIS 0.15E+00 1.4 0.00032183 -3799.7767498701 -3.71E-01
5 OT DIIS 0.15E+00 1.4 0.00018662 -3799.9360477118 -1.59E-01
6 OT DIIS 0.15E+00 1.4 0.00009842 -3800.0009948734 -6.49E-02
7 OT DIIS 0.15E+00 1.4 0.00005459 -3800.0183185738 -1.73E-02
8 OT DIIS 0.15E+00 1.4 0.00002858 -3800.0238116185 -5.49E-03
9 OT DIIS 0.15E+00 1.4 0.00001492 -3800.0253423240 -1.53E-03
10 OT DIIS 0.15E+00 1.4 0.00000945 -3800.0256963718 -3.54E-04
11 OT DIIS 0.15E+00 1.4 0.00000500 -3800.0258679410 -1.72E-04
12 OT DIIS 0.15E+00 1.4 0.00000317 -3800.0259091403 -4.12E-05
13 OT DIIS 0.15E+00 1.4 0.00000192 -3800.0259259918 -1.69E-05
14 OT DIIS 0.15E+00 1.4 0.00000123 -3800.0259315691 -5.58E-06
15 OT DIIS 0.15E+00 1.4 0.00000090 -3800.0259334452 -1.88E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999264 0.0000000736
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000730
Total charge density g-space grids: 0.0000000730
Overlap energy of the core charge distribution: 0.00001125575089
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.64918469882014
Hartree energy: 4107.85400060565826
Exchange-correlation energy: -928.05504562343583
Total energy: -3800.02593344518573
outer SCF iter = 1 RMS gradient = 0.90E-06 energy = -3800.0259334452
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.025933445185728
MD| ***************************************************************************
MD| Step number 28476
MD| Time [fs] 14238.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.663442 22.790955
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002593345E+04 -0.380000069620E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00246539 -3794.4406419109 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142682 -3797.6811576416 -3.24E+00
3 OT DIIS 0.15E+00 1.4 0.00056391 -3799.4539520570 -1.77E+00
4 OT DIIS 0.15E+00 1.4 0.00031740 -3799.8182788262 -3.64E-01
5 OT DIIS 0.15E+00 1.4 0.00018597 -3799.9700128528 -1.52E-01
6 OT DIIS 0.15E+00 1.4 0.00009661 -3800.0346431555 -6.46E-02
7 OT DIIS 0.15E+00 1.4 0.00005346 -3800.0512152869 -1.66E-02
8 OT DIIS 0.15E+00 1.4 0.00002801 -3800.0564593851 -5.24E-03
9 OT DIIS 0.15E+00 1.4 0.00001459 -3800.0579209365 -1.46E-03
10 OT DIIS 0.15E+00 1.4 0.00000910 -3800.0582621200 -3.41E-04
11 OT DIIS 0.15E+00 1.4 0.00000484 -3800.0584187061 -1.57E-04
12 OT DIIS 0.15E+00 1.4 0.00000314 -3800.0584559899 -3.73E-05
13 OT DIIS 0.15E+00 1.4 0.00000178 -3800.0584736122 -1.76E-05
14 OT DIIS 0.15E+00 1.4 0.00000119 -3800.0584781267 -4.51E-06
15 OT DIIS 0.15E+00 1.4 0.00000085 -3800.0584799563 -1.83E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999997836 0.0000002164
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000002158
Total charge density g-space grids: 0.0000002158
Overlap energy of the core charge distribution: 0.00001223394749
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.99719389644906
Hartree energy: 4105.42317637441556
Exchange-correlation energy: -929.00477807912341
Total energy: -3800.05847995628892
outer SCF iter = 1 RMS gradient = 0.85E-06 energy = -3800.0584799563
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.058479956288920
MD| ***************************************************************************
MD| Step number 28484
MD| Time [fs] 14242.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.460733 22.791043
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005847996E+04 -0.380000070375E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00233303 -3795.0048189386 -3.80E+03
2 OT DIIS 0.15E+00 1.4 0.00135106 -3797.9084696105 -2.90E+00
3 OT DIIS 0.15E+00 1.4 0.00053458 -3799.4983380295 -1.59E+00
4 OT DIIS 0.15E+00 1.4 0.00029806 -3799.8279980684 -3.30E-01
5 OT DIIS 0.15E+00 1.4 0.00017544 -3799.9610453481 -1.33E-01
6 OT DIIS 0.15E+00 1.4 0.00009276 -3800.0177028601 -5.67E-02
7 OT DIIS 0.15E+00 1.4 0.00005113 -3800.0330350031 -1.53E-02
8 OT DIIS 0.15E+00 1.4 0.00002669 -3800.0378352217 -4.80E-03
9 OT DIIS 0.15E+00 1.4 0.00001383 -3800.0391586487 -1.32E-03
10 OT DIIS 0.15E+00 1.4 0.00000873 -3800.0394592466 -3.01E-04
11 OT DIIS 0.15E+00 1.4 0.00000484 -3800.0395998225 -1.41E-04
12 OT DIIS 0.15E+00 1.4 0.00000257 -3800.0396460525 -4.62E-05
13 OT DIIS 0.15E+00 1.4 0.00000164 -3800.0396571708 -1.11E-05
14 OT DIIS 0.15E+00 1.4 0.00000115 -3800.0396611642 -3.99E-06
15 OT DIIS 0.15E+00 1.4 0.00000080 -3800.0396631882 -2.02E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999067 0.0000000933
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000926
Total charge density g-space grids: 0.0000000926
Overlap energy of the core charge distribution: 0.00001075554743
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.81000906147437
Hartree energy: 4107.72045980609073
Exchange-correlation energy: -928.09605842930819
Total energy: -3800.03966318817311
outer SCF iter = 1 RMS gradient = 0.80E-06 energy = -3800.0396631882
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.039663188173108
MD| ***************************************************************************
MD| Step number 28492
MD| Time [fs] 14246.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.574884 22.791145
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003966319E+04 -0.380000070883E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00226599 -3795.2410669799 -3.80E+03
2 OT DIIS 0.15E+00 1.3 0.00131565 -3797.9811696233 -2.74E+00
3 OT DIIS 0.15E+00 1.4 0.00052324 -3799.4964441354 -1.52E+00
4 OT DIIS 0.15E+00 1.4 0.00029214 -3799.8136430984 -3.17E-01
5 OT DIIS 0.15E+00 1.4 0.00016794 -3799.9451031595 -1.31E-01
6 OT DIIS 0.15E+00 1.4 0.00008838 -3799.9976983493 -5.26E-02
7 OT DIIS 0.15E+00 1.4 0.00004919 -3800.0116268564 -1.39E-02
8 OT DIIS 0.15E+00 1.4 0.00002589 -3800.0160874151 -4.46E-03
9 OT DIIS 0.15E+00 1.4 0.00001357 -3800.0173399756 -1.25E-03
10 OT DIIS 0.15E+00 1.4 0.00000803 -3800.0176562570 -3.16E-04
11 OT DIIS 0.15E+00 1.4 0.00000438 -3800.0177758061 -1.20E-04
12 OT DIIS 0.15E+00 1.4 0.00000296 -3800.0178050556 -2.92E-05
13 OT DIIS 0.15E+00 1.4 0.00000146 -3800.0178225360 -1.75E-05
14 OT DIIS 0.15E+00 1.4 0.00000095 -3800.0178258868 -3.35E-06
*** SCF run converged in 14 steps ***
Electronic density on regular grids: -1780.0000001308 -0.0000001308
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001314
Total charge density g-space grids: -0.0000001314
Overlap energy of the core charge distribution: 0.00001465636803
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.86923933728849
Hartree energy: 4106.26244786765346
Exchange-correlation energy: -928.67544336615742
Total energy: -3800.01782588682454
outer SCF iter = 1 RMS gradient = 0.95E-06 energy = -3800.0178258868
outer SCF loop converged in 1 iterations or 14 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.017825886824539
MD| ***************************************************************************
MD| Step number 28500
MD| Time [fs] 14250.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 22.048573 22.791048
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001782589E+04 -0.380000071106E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00233531 -3794.9588983766 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00135230 -3797.8675608816 -2.91E+00
3 OT DIIS 0.15E+00 1.4 0.00053449 -3799.4614904393 -1.59E+00
4 OT DIIS 0.15E+00 1.4 0.00029856 -3799.7914454225 -3.30E-01
5 OT DIIS 0.15E+00 1.4 0.00017215 -3799.9279718764 -1.37E-01
6 OT DIIS 0.15E+00 1.4 0.00008991 -3799.9829441192 -5.50E-02
7 OT DIIS 0.15E+00 1.4 0.00005013 -3799.9971623480 -1.42E-02
8 OT DIIS 0.15E+00 1.4 0.00002641 -3800.0017491050 -4.59E-03
9 OT DIIS 0.15E+00 1.4 0.00001369 -3800.0030496595 -1.30E-03
10 OT DIIS 0.15E+00 1.4 0.00000861 -3800.0033466634 -2.97E-04
11 OT DIIS 0.15E+00 1.4 0.00000464 -3800.0034860952 -1.39E-04
12 OT DIIS 0.15E+00 1.4 0.00000278 -3800.0035242118 -3.81E-05
13 OT DIIS 0.15E+00 1.4 0.00000181 -3800.0035362857 -1.21E-05
14 OT DIIS 0.15E+00 1.4 0.00000118 -3800.0035413192 -5.03E-06
15 OT DIIS 0.15E+00 1.4 0.00000086 -3800.0035432276 -1.91E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001013 -0.0000001013
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001019
Total charge density g-space grids: -0.0000001019
Overlap energy of the core charge distribution: 0.00001500702813
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.66516332191622
Hartree energy: 4105.70632813276097
Exchange-correlation energy: -928.90096530728874
Total energy: -3800.00354322756175
outer SCF iter = 1 RMS gradient = 0.86E-06 energy = -3800.0035432276
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.003543227561750
MD| ***************************************************************************
MD| Step number 28508
MD| Time [fs] 14254.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.728101 22.791170
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000354323E+04 -0.380000071143E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00246323 -3794.3741943682 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00143062 -3797.6143576761 -3.24E+00
3 OT DIIS 0.15E+00 1.4 0.00056410 -3799.4039439729 -1.79E+00
4 OT DIIS 0.15E+00 1.4 0.00031695 -3799.7703415129 -3.66E-01
5 OT DIIS 0.15E+00 1.4 0.00018642 -3799.9216057247 -1.51E-01
6 OT DIIS 0.15E+00 1.4 0.00009667 -3799.9867389698 -6.51E-02
7 OT DIIS 0.15E+00 1.4 0.00005292 -3800.0034235896 -1.67E-02
8 OT DIIS 0.15E+00 1.4 0.00002766 -3800.0085435430 -5.12E-03
9 OT DIIS 0.15E+00 1.4 0.00001440 -3800.0099611748 -1.42E-03
10 OT DIIS 0.15E+00 1.4 0.00000905 -3800.0102903004 -3.29E-04
11 OT DIIS 0.15E+00 1.4 0.00000480 -3800.0104452450 -1.55E-04
12 OT DIIS 0.15E+00 1.4 0.00000299 -3800.0104834859 -3.82E-05
13 OT DIIS 0.15E+00 1.4 0.00000175 -3800.0104986867 -1.52E-05
14 OT DIIS 0.15E+00 1.4 0.00000116 -3800.0105029063 -4.22E-06
15 OT DIIS 0.15E+00 1.4 0.00000083 -3800.0105046322 -1.73E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999941 0.0000000059
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000053
Total charge density g-space grids: 0.0000000053
Overlap energy of the core charge distribution: 0.00001120299404
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.13410073092291
Hartree energy: 4107.50819228992987
Exchange-correlation energy: -928.17872447403602
Total energy: -3800.01050463216779
outer SCF iter = 1 RMS gradient = 0.83E-06 energy = -3800.0105046322
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.010504632167795
MD| ***************************************************************************
MD| Step number 28516
MD| Time [fs] 14258.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.333443 22.791241
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001050463E+04 -0.380000071271E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00247520 -3794.3470679633 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00143592 -3797.6171788021 -3.27E+00
3 OT DIIS 0.15E+00 1.4 0.00056587 -3799.4175649473 -1.80E+00
4 OT DIIS 0.15E+00 1.4 0.00031783 -3799.7856318222 -3.68E-01
5 OT DIIS 0.15E+00 1.4 0.00018588 -3799.9382818097 -1.53E-01
6 OT DIIS 0.15E+00 1.4 0.00009777 -3800.0024351605 -6.42E-02
7 OT DIIS 0.15E+00 1.4 0.00005427 -3800.0194241913 -1.70E-02
8 OT DIIS 0.15E+00 1.4 0.00002849 -3800.0248392310 -5.42E-03
9 OT DIIS 0.15E+00 1.4 0.00001485 -3800.0263571164 -1.52E-03
10 OT DIIS 0.15E+00 1.4 0.00000933 -3800.0267090678 -3.52E-04
11 OT DIIS 0.15E+00 1.4 0.00000499 -3800.0268737006 -1.65E-04
12 OT DIIS 0.15E+00 1.4 0.00000304 -3800.0269166278 -4.29E-05
13 OT DIIS 0.15E+00 1.4 0.00000191 -3800.0269315803 -1.50E-05
14 OT DIIS 0.15E+00 1.4 0.00000124 -3800.0269369932 -5.41E-06
15 OT DIIS 0.15E+00 1.4 0.00000090 -3800.0269389869 -1.99E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000684 -0.0000000684
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000691
Total charge density g-space grids: -0.0000000691
Overlap energy of the core charge distribution: 0.00001407012081
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2856.21643962770395
Hartree energy: 4105.28345386938145
Exchange-correlation energy: -929.05276217213952
Total energy: -3800.02693898691086
outer SCF iter = 1 RMS gradient = 0.90E-06 energy = -3800.0269389869
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.026938986910864
MD| ***************************************************************************
MD| Step number 28524
MD| Time [fs] 14262.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.013035 22.791400
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002693899E+04 -0.380000071611E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00238667 -3794.7537606085 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138369 -3797.7940496053 -3.04E+00
3 OT DIIS 0.15E+00 1.4 0.00054466 -3799.4638534426 -1.67E+00
4 OT DIIS 0.15E+00 1.4 0.00030524 -3799.8055671303 -3.42E-01
5 OT DIIS 0.15E+00 1.4 0.00017830 -3799.9466015366 -1.41E-01
6 OT DIIS 0.15E+00 1.4 0.00009388 -3800.0054815511 -5.89E-02
7 OT DIIS 0.15E+00 1.4 0.00005164 -3800.0211976395 -1.57E-02
8 OT DIIS 0.15E+00 1.4 0.00002712 -3800.0260906321 -4.89E-03
9 OT DIIS 0.15E+00 1.4 0.00001404 -3800.0274680827 -1.38E-03
10 OT DIIS 0.15E+00 1.4 0.00000892 -3800.0277777187 -3.10E-04
11 OT DIIS 0.15E+00 1.4 0.00000487 -3800.0279265435 -1.49E-04
12 OT DIIS 0.15E+00 1.4 0.00000267 -3800.0279721232 -4.56E-05
13 OT DIIS 0.15E+00 1.4 0.00000173 -3800.0279837051 -1.16E-05
14 OT DIIS 0.15E+00 1.4 0.00000120 -3800.0279881125 -4.41E-06
15 OT DIIS 0.15E+00 1.4 0.00000086 -3800.0279902214 -2.11E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001101 -0.0000001101
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001107
Total charge density g-space grids: -0.0000001107
Overlap energy of the core charge distribution: 0.00001426646466
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.28952738939461
Hartree energy: 4106.65758811729029
Exchange-correlation energy: -928.50103561258766
Total energy: -3800.02799022141608
outer SCF iter = 1 RMS gradient = 0.86E-06 energy = -3800.0279902214
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.027990221416076
MD| ***************************************************************************
MD| Step number 28532
MD| Time [fs] 14266.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.384642 22.791477
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002799022E+04 -0.380000071965E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00236054 -3794.8803259550 -3.79E+03
2 OT DIIS 0.15E+00 1.3 0.00136972 -3797.8532847326 -2.97E+00
3 OT DIIS 0.15E+00 1.4 0.00054440 -3799.4942373357 -1.64E+00
4 OT DIIS 0.15E+00 1.4 0.00030447 -3799.8372995274 -3.43E-01
5 OT DIIS 0.15E+00 1.4 0.00017565 -3799.9796629163 -1.42E-01
6 OT DIIS 0.15E+00 1.4 0.00009186 -3800.0374130562 -5.78E-02
7 OT DIIS 0.15E+00 1.4 0.00005081 -3800.0524905623 -1.51E-02
8 OT DIIS 0.15E+00 1.4 0.00002666 -3800.0572497802 -4.76E-03
9 OT DIIS 0.15E+00 1.4 0.00001393 -3800.0585767842 -1.33E-03
10 OT DIIS 0.15E+00 1.4 0.00000813 -3800.0589145343 -3.38E-04
11 OT DIIS 0.15E+00 1.4 0.00000461 -3800.0590328850 -1.18E-04
12 OT DIIS 0.15E+00 1.4 0.00000299 -3800.0590678145 -3.49E-05
13 OT DIIS 0.15E+00 1.4 0.00000153 -3800.0590854444 -1.76E-05
14 OT DIIS 0.15E+00 1.4 0.00000103 -3800.0590890912 -3.65E-06
15 OT DIIS 0.15E+00 1.4 0.00000073 -3800.0590906852 -1.59E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001400 -0.0000001400
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001406
Total charge density g-space grids: -0.0000001406
Overlap energy of the core charge distribution: 0.00001225307520
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.57533105307630
Hartree energy: 4106.42607329727161
Exchange-correlation energy: -928.58642290664579
Total energy: -3800.05909068520123
outer SCF iter = 1 RMS gradient = 0.73E-06 energy = -3800.0590906852
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.059090685201227
MD| ***************************************************************************
MD| Step number 28540
MD| Time [fs] 14270.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.555275 22.791576
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005909069E+04 -0.380000072722E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00237427 -3794.8456050112 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137484 -3797.8513116330 -3.01E+00
3 OT DIIS 0.15E+00 1.4 0.00054816 -3799.4992843949 -1.65E+00
4 OT DIIS 0.15E+00 1.4 0.00030497 -3799.8475497482 -3.48E-01
5 OT DIIS 0.15E+00 1.4 0.00017760 -3799.9887290600 -1.41E-01
6 OT DIIS 0.15E+00 1.4 0.00009374 -3800.0471615600 -5.84E-02
7 OT DIIS 0.15E+00 1.4 0.00005202 -3800.0628179412 -1.57E-02
8 OT DIIS 0.15E+00 1.4 0.00002722 -3800.0677937117 -4.98E-03
9 OT DIIS 0.15E+00 1.4 0.00001422 -3800.0691643792 -1.37E-03
10 OT DIIS 0.15E+00 1.4 0.00000882 -3800.0694889079 -3.25E-04
11 OT DIIS 0.15E+00 1.4 0.00000470 -3800.0696346560 -1.46E-04
12 OT DIIS 0.15E+00 1.4 0.00000283 -3800.0696727424 -3.81E-05
13 OT DIIS 0.15E+00 1.4 0.00000180 -3800.0696850872 -1.23E-05
14 OT DIIS 0.15E+00 1.4 0.00000113 -3800.0696898924 -4.81E-06
15 OT DIIS 0.15E+00 1.4 0.00000080 -3800.0696915288 -1.64E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999699 0.0000000301
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000294
Total charge density g-space grids: 0.0000000294
Overlap energy of the core charge distribution: 0.00001245590932
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.68226019429130
Hartree energy: 4105.63227327620007
Exchange-correlation energy: -928.91015307324756
Total energy: -3800.06969152882448
outer SCF iter = 1 RMS gradient = 0.80E-06 energy = -3800.0696915288
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.069691528824478
MD| ***************************************************************************
MD| Step number 28548
MD| Time [fs] 14274.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.811997 22.791837
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380006969153E+04 -0.380000073615E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 2.3 0.00234593 -3794.9489031947 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00135619 -3797.8825203531 -2.93E+00
3 OT DIIS 0.15E+00 1.4 0.00053608 -3799.4823007963 -1.60E+00
4 OT DIIS 0.15E+00 1.4 0.00029933 -3799.8138846097 -3.32E-01
5 OT DIIS 0.15E+00 1.4 0.00017557 -3799.9490129675 -1.35E-01
6 OT DIIS 0.15E+00 1.4 0.00009194 -3800.0064473055 -5.74E-02
7 OT DIIS 0.15E+00 1.4 0.00005082 -3800.0214884029 -1.50E-02
8 OT DIIS 0.15E+00 1.4 0.00002670 -3800.0262244810 -4.74E-03
9 OT DIIS 0.15E+00 1.4 0.00001382 -3800.0275543054 -1.33E-03
10 OT DIIS 0.15E+00 1.4 0.00000870 -3800.0278548968 -3.01E-04
11 OT DIIS 0.15E+00 1.4 0.00000473 -3800.0279956094 -1.41E-04
12 OT DIIS 0.15E+00 1.4 0.00000261 -3800.0280375195 -4.19E-05
13 OT DIIS 0.15E+00 1.4 0.00000166 -3800.0280482559 -1.07E-05
14 OT DIIS 0.15E+00 1.4 0.00000110 -3800.0280521441 -3.89E-06
15 OT DIIS 0.15E+00 1.4 0.00000076 -3800.0280538055 -1.66E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999137 0.0000000863
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000857
Total charge density g-space grids: 0.0000000857
Overlap energy of the core charge distribution: 0.00001163869811
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.24189269434009
Hartree energy: 4107.40781219952260
Exchange-correlation energy: -928.20368595605339
Total energy: -3800.02805380547079
outer SCF iter = 1 RMS gradient = 0.76E-06 energy = -3800.0280538055
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.028053805470790
MD| ***************************************************************************
MD| Step number 28556
MD| Time [fs] 14278.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.699199 22.792084
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002805381E+04 -0.380000073969E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00237817 -3794.7930050129 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137708 -3797.8083488512 -3.02E+00
3 OT DIIS 0.15E+00 1.4 0.00054415 -3799.4618519418 -1.65E+00
4 OT DIIS 0.15E+00 1.4 0.00030507 -3799.8024834465 -3.41E-01
5 OT DIIS 0.15E+00 1.4 0.00017521 -3799.9458177913 -1.43E-01
6 OT DIIS 0.15E+00 1.4 0.00009126 -3800.0032136950 -5.74E-02
7 OT DIIS 0.15E+00 1.4 0.00005077 -3800.0179720028 -1.48E-02
8 OT DIIS 0.15E+00 1.4 0.00002674 -3800.0226939797 -4.72E-03
9 OT DIIS 0.15E+00 1.4 0.00001398 -3800.0240246224 -1.33E-03
10 OT DIIS 0.15E+00 1.4 0.00000823 -3800.0243610958 -3.36E-04
11 OT DIIS 0.15E+00 1.4 0.00000451 -3800.0244852609 -1.24E-04
12 OT DIIS 0.15E+00 1.4 0.00000298 -3800.0245172312 -3.20E-05
13 OT DIIS 0.15E+00 1.4 0.00000152 -3800.0245344475 -1.72E-05
14 OT DIIS 0.15E+00 1.4 0.00000100 -3800.0245379836 -3.54E-06
15 OT DIIS 0.15E+00 1.4 0.00000070 -3800.0245394401 -1.46E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000254 -0.0000000254
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000260
Total charge density g-space grids: -0.0000000260
Overlap energy of the core charge distribution: 0.00001385548296
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.58183097805977
Hartree energy: 4105.73403505182796
Exchange-correlation energy: -928.86633494346961
Total energy: -3800.02453944007766
outer SCF iter = 1 RMS gradient = 0.70E-06 energy = -3800.0245394401
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.024539440077660
MD| ***************************************************************************
MD| Step number 28564
MD| Time [fs] 14282.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.671164 22.792198
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002453944E+04 -0.380000074276E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00249980 -3794.2805551933 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00144464 -3797.6110908311 -3.33E+00
3 OT DIIS 0.15E+00 1.4 0.00057085 -3799.4241728887 -1.81E+00
4 OT DIIS 0.15E+00 1.4 0.00032019 -3799.7981229394 -3.74E-01
5 OT DIIS 0.15E+00 1.4 0.00018784 -3799.9520679526 -1.54E-01
6 OT DIIS 0.15E+00 1.4 0.00009787 -3800.0174847419 -6.54E-02
7 OT DIIS 0.15E+00 1.4 0.00005386 -3800.0344542060 -1.70E-02
8 OT DIIS 0.15E+00 1.4 0.00002830 -3800.0397464416 -5.29E-03
9 OT DIIS 0.15E+00 1.4 0.00001474 -3800.0412346532 -1.49E-03
10 OT DIIS 0.15E+00 1.4 0.00000924 -3800.0415809796 -3.46E-04
11 OT DIIS 0.15E+00 1.4 0.00000502 -3800.0417403299 -1.59E-04
12 OT DIIS 0.15E+00 1.4 0.00000281 -3800.0417872210 -4.69E-05
13 OT DIIS 0.15E+00 1.4 0.00000179 -3800.0417997841 -1.26E-05
14 OT DIIS 0.15E+00 1.4 0.00000118 -3800.0418043937 -4.61E-06
15 OT DIIS 0.15E+00 1.4 0.00000083 -3800.0418063146 -1.92E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999486 0.0000000514
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000508
Total charge density g-space grids: 0.0000000508
Overlap energy of the core charge distribution: 0.00001203846578
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.83372613033589
Hartree energy: 4106.25167175351271
Exchange-correlation energy: -928.65313185490106
Total energy: -3800.04180631456393
outer SCF iter = 1 RMS gradient = 0.83E-06 energy = -3800.0418063146
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.041806314563928
MD| ***************************************************************************
MD| Step number 28572
MD| Time [fs] 14286.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.681190 22.792313
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004180631E+04 -0.380000074807E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00252810 -3794.1610463150 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00146361 -3797.5692421698 -3.41E+00
3 OT DIIS 0.15E+00 1.4 0.00058037 -3799.4358917112 -1.87E+00
4 OT DIIS 0.15E+00 1.4 0.00032490 -3799.8244412374 -3.89E-01
5 OT DIIS 0.15E+00 1.4 0.00019049 -3799.9831616127 -1.59E-01
6 OT DIIS 0.15E+00 1.4 0.00010036 -3800.0503334429 -6.72E-02
7 OT DIIS 0.15E+00 1.4 0.00005529 -3800.0683269927 -1.80E-02
8 OT DIIS 0.15E+00 1.4 0.00002884 -3800.0739697612 -5.64E-03
9 OT DIIS 0.15E+00 1.4 0.00001501 -3800.0755253011 -1.56E-03
10 OT DIIS 0.15E+00 1.4 0.00000946 -3800.0758826476 -3.57E-04
11 OT DIIS 0.15E+00 1.4 0.00000504 -3800.0760525097 -1.70E-04
12 OT DIIS 0.15E+00 1.4 0.00000314 -3800.0760953076 -4.28E-05
13 OT DIIS 0.15E+00 1.4 0.00000188 -3800.0761119881 -1.67E-05
14 OT DIIS 0.15E+00 1.4 0.00000124 -3800.0761169991 -5.01E-06
15 OT DIIS 0.15E+00 1.4 0.00000090 -3800.0761189585 -1.96E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999631 0.0000000369
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000363
Total charge density g-space grids: 0.0000000363
Overlap energy of the core charge distribution: 0.00000956391506
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.12428771800569
Hartree energy: 4107.44536182809134
Exchange-correlation energy: -928.17169368656289
Total energy: -3800.07611895852870
outer SCF iter = 1 RMS gradient = 0.90E-06 energy = -3800.0761189585
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.076118958528696
MD| ***************************************************************************
MD| Step number 28580
MD| Time [fs] 14290.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.592166 22.792416
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380007611896E+04 -0.380000075779E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00242499 -3794.6776589903 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140177 -3797.8116893464 -3.13E+00
3 OT DIIS 0.15E+00 1.4 0.00055581 -3799.5207374541 -1.71E+00
4 OT DIIS 0.15E+00 1.4 0.00030958 -3799.8774500004 -3.57E-01
5 OT DIIS 0.15E+00 1.4 0.00018194 -3800.0208727515 -1.43E-01
6 OT DIIS 0.15E+00 1.5 0.00009576 -3800.0820537721 -6.12E-02
7 OT DIIS 0.15E+00 1.4 0.00005215 -3800.0985057732 -1.65E-02
8 OT DIIS 0.15E+00 1.4 0.00002694 -3800.1035182934 -5.01E-03
9 OT DIIS 0.15E+00 1.4 0.00001393 -3800.1048734308 -1.36E-03
10 OT DIIS 0.15E+00 1.4 0.00000891 -3800.1051743759 -3.01E-04
11 OT DIIS 0.15E+00 1.4 0.00000478 -3800.1053245054 -1.50E-04
12 OT DIIS 0.15E+00 1.4 0.00000285 -3800.1053650878 -4.06E-05
13 OT DIIS 0.15E+00 1.4 0.00000176 -3800.1053785314 -1.34E-05
14 OT DIIS 0.15E+00 1.4 0.00000118 -3800.1053829537 -4.42E-06
15 OT DIIS 0.15E+00 1.4 0.00000088 -3800.1053847193 -1.77E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000214 -0.0000000214
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000220
Total charge density g-space grids: -0.0000000220
Overlap energy of the core charge distribution: 0.00001384529788
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.79275039871027
Hartree energy: 4105.51930089308644
Exchange-correlation energy: -928.94336547445732
Total energy: -3800.10538471934069
outer SCF iter = 1 RMS gradient = 0.88E-06 energy = -3800.1053847193
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.105384719340691
MD| ***************************************************************************
MD| Step number 28588
MD| Time [fs] 14294.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.575442 22.792517
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380010538472E+04 -0.380000077127E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00234594 -3794.9940033037 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00135600 -3797.9279534900 -2.93E+00
3 OT DIIS 0.15E+00 1.4 0.00053439 -3799.5269318067 -1.60E+00
4 OT DIIS 0.15E+00 1.4 0.00029833 -3799.8565998704 -3.30E-01
5 OT DIIS 0.15E+00 1.4 0.00017383 -3799.9917670140 -1.35E-01
6 OT DIIS 0.15E+00 1.4 0.00009133 -3800.0478383348 -5.61E-02
7 OT DIIS 0.15E+00 1.4 0.00005087 -3800.0625370361 -1.47E-02
8 OT DIIS 0.15E+00 1.4 0.00002694 -3800.0672611968 -4.72E-03
9 OT DIIS 0.15E+00 1.4 0.00001398 -3800.0686160288 -1.35E-03
10 OT DIIS 0.15E+00 1.4 0.00000880 -3800.0689267285 -3.11E-04
11 OT DIIS 0.15E+00 1.4 0.00000490 -3800.0690698003 -1.43E-04
12 OT DIIS 0.15E+00 1.4 0.00000262 -3800.0691172617 -4.75E-05
13 OT DIIS 0.15E+00 1.4 0.00000171 -3800.0691285493 -1.13E-05
14 OT DIIS 0.15E+00 1.4 0.00000120 -3800.0691328711 -4.32E-06
15 OT DIIS 0.15E+00 1.4 0.00000082 -3800.0691352632 -2.39E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000985 -0.0000000985
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000991
Total charge density g-space grids: -0.0000000991
Overlap energy of the core charge distribution: 0.00001353382290
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.51819025228770
Hartree energy: 4107.18962188726800
Exchange-correlation energy: -928.30287655464781
Total energy: -3800.06913526324752
outer SCF iter = 1 RMS gradient = 0.82E-06 energy = -3800.0691352632
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.069135263247517
MD| ***************************************************************************
MD| Step number 28596
MD| Time [fs] 14298.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.412818 22.792596
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380006913526E+04 -0.380000078007E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00234069 -3794.9353856203 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00136356 -3797.8637594564 -2.93E+00
3 OT DIIS 0.15E+00 1.4 0.00053990 -3799.4968607994 -1.63E+00
4 OT DIIS 0.15E+00 1.4 0.00030400 -3799.8340738575 -3.37E-01
5 OT DIIS 0.15E+00 1.4 0.00017619 -3799.9761529101 -1.42E-01
6 OT DIIS 0.15E+00 1.4 0.00009243 -3800.0343784558 -5.82E-02
7 OT DIIS 0.15E+00 1.4 0.00005089 -3800.0497716515 -1.54E-02
8 OT DIIS 0.15E+00 1.4 0.00002639 -3800.0545763703 -4.80E-03
9 OT DIIS 0.15E+00 1.4 0.00001365 -3800.0558822247 -1.31E-03
10 OT DIIS 0.15E+00 1.4 0.00000832 -3800.0561913411 -3.09E-04
11 OT DIIS 0.15E+00 1.4 0.00000461 -3800.0563173155 -1.26E-04
12 OT DIIS 0.15E+00 1.4 0.00000296 -3800.0563522918 -3.50E-05
13 OT DIIS 0.15E+00 1.4 0.00000148 -3800.0563695203 -1.72E-05
14 OT DIIS 0.15E+00 1.4 0.00000099 -3800.0563727816 -3.26E-06
*** SCF run converged in 14 steps ***
Electronic density on regular grids: -1780.0000001384 -0.0000001384
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001390
Total charge density g-space grids: -0.0000001390
Overlap energy of the core charge distribution: 0.00001230088456
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.28241196516501
Hartree energy: 4106.65641486338882
Exchange-correlation energy: -928.52112752907431
Total energy: -3800.05637278161385
outer SCF iter = 1 RMS gradient = 0.99E-06 energy = -3800.0563727816
outer SCF loop converged in 1 iterations or 14 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.056372781613845
MD| ***************************************************************************
MD| Step number 28604
MD| Time [fs] 14302.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 22.103756 22.792508
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005637278E+04 -0.380000078722E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00239958 -3794.7231001584 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138678 -3797.7915975625 -3.07E+00
3 OT DIIS 0.15E+00 1.4 0.00055093 -3799.4632836659 -1.67E+00
4 OT DIIS 0.15E+00 1.4 0.00030774 -3799.8129797700 -3.50E-01
5 OT DIIS 0.15E+00 1.4 0.00018164 -3799.9545416428 -1.42E-01
6 OT DIIS 0.15E+00 1.4 0.00009519 -3800.0158021825 -6.13E-02
7 OT DIIS 0.15E+00 1.4 0.00005264 -3800.0319415959 -1.61E-02
8 OT DIIS 0.15E+00 1.6 0.00002770 -3800.0370417276 -5.10E-03
9 OT DIIS 0.15E+00 1.4 0.00001440 -3800.0384786667 -1.44E-03
10 OT DIIS 0.15E+00 1.6 0.00000915 -3800.0388064658 -3.28E-04
11 OT DIIS 0.15E+00 2.2 0.00000504 -3800.0389642470 -1.58E-04
12 OT DIIS 0.15E+00 4.9 0.00000291 -3800.0390121033 -4.79E-05
13 OT DIIS 0.15E+00 2.1 0.00000190 -3800.0390260385 -1.39E-05
14 OT DIIS 0.15E+00 1.4 0.00000130 -3800.0390315533 -5.51E-06
15 OT DIIS 0.15E+00 1.4 0.00000094 -3800.0390340873 -2.53E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000853 -0.0000000853
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000859
Total charge density g-space grids: -0.0000000859
Overlap energy of the core charge distribution: 0.00001286723647
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.23664009397271
Hartree energy: 4105.98332150524584
Exchange-correlation energy: -928.78492417173356
Total energy: -3800.03903408725682
outer SCF iter = 1 RMS gradient = 0.94E-06 energy = -3800.0390340873
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.039034087256823
MD| ***************************************************************************
MD| Step number 28612
MD| Time [fs] 14306.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 28.888230 22.793291
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003903409E+04 -0.380000079213E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00245292 -3794.4804969537 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141616 -3797.6850448632 -3.20E+00
3 OT DIIS 0.15E+00 1.4 0.00056371 -3799.4271083828 -1.74E+00
4 OT DIIS 0.15E+00 1.4 0.00031423 -3799.7938596959 -3.67E-01
5 OT DIIS 0.15E+00 1.4 0.00018512 -3799.9415548738 -1.48E-01
6 OT DIIS 0.15E+00 1.4 0.00009679 -3800.0052001081 -6.36E-02
7 OT DIIS 0.15E+00 2.8 0.00005319 -3800.0219448924 -1.67E-02
8 OT DIIS 0.15E+00 6.7 0.00002766 -3800.0271563288 -5.21E-03
9 OT DIIS 0.15E+00 2.3 0.00001422 -3800.0285870348 -1.43E-03
10 OT DIIS 0.15E+00 1.4 0.00000904 -3800.0289015265 -3.14E-04
11 OT DIIS 0.15E+00 1.4 0.00000481 -3800.0290557593 -1.54E-04
12 OT DIIS 0.15E+00 1.4 0.00000303 -3800.0290938276 -3.81E-05
13 OT DIIS 0.15E+00 1.4 0.00000172 -3800.0291100088 -1.62E-05
14 OT DIIS 0.15E+00 1.4 0.00000114 -3800.0291141490 -4.14E-06
15 OT DIIS 0.15E+00 1.4 0.00000083 -3800.0291157560 -1.61E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000847 -0.0000000847
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000853
Total charge density g-space grids: -0.0000000853
Overlap energy of the core charge distribution: 0.00001238638825
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.64681185317022
Hartree energy: 4107.11255063925273
Exchange-correlation energy: -928.31440625282175
Total energy: -3800.02911575598864
outer SCF iter = 1 RMS gradient = 0.83E-06 energy = -3800.0291157560
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.029115755988641
MD| ***************************************************************************
MD| Step number 28620
MD| Time [fs] 14310.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 31.389481 22.794394
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002911576E+04 -0.380000079576E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00250272 -3794.2902874150 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00144441 -3797.6255863576 -3.34E+00
3 OT DIIS 0.15E+00 1.4 0.00057427 -3799.4371244646 -1.81E+00
4 OT DIIS 0.15E+00 1.4 0.00031953 -3799.8169837841 -3.80E-01
5 OT DIIS 0.15E+00 1.4 0.00018829 -3799.9686818786 -1.52E-01
6 OT DIIS 0.15E+00 1.4 0.00009864 -3800.0342571801 -6.56E-02
7 OT DIIS 0.15E+00 1.4 0.00005397 -3800.0516630203 -1.74E-02
8 OT DIIS 0.15E+00 1.4 0.00002822 -3800.0570149326 -5.35E-03
9 OT DIIS 0.15E+00 1.4 0.00001487 -3800.0584979643 -1.48E-03
10 OT DIIS 0.15E+00 1.4 0.00000935 -3800.0588543675 -3.56E-04
11 OT DIIS 0.15E+00 1.4 0.00000508 -3800.0590217721 -1.67E-04
12 OT DIIS 0.15E+00 1.4 0.00000334 -3800.0590641138 -4.23E-05
13 OT DIIS 0.15E+00 1.4 0.00000198 -3800.0590847187 -2.06E-05
14 OT DIIS 0.15E+00 1.4 0.00000137 -3800.0590907827 -6.06E-06
15 OT DIIS 0.15E+00 1.4 0.00000103 -3800.0590934415 -2.66E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1779.9999998519 0.0000001481
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001475
Total charge density g-space grids: 0.0000001475
Overlap energy of the core charge distribution: 0.00001351791989
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.92195920759241
Hartree energy: 4106.18381118158413
Exchange-correlation energy: -928.69079296663972
Total energy: -3800.05909344152133
outer SCF iter = 1 RMS gradient = 0.10E-05 energy = -3800.0590934415
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000071 -3800.0590954680 -2.03E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1779.9999998519 0.0000001481
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001475
Total charge density g-space grids: 0.0000001475
Overlap energy of the core charge distribution: 0.00001351791989
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.92249364919098
Hartree energy: 4106.18337010244704
Exchange-correlation energy: -928.69088835557204
Total energy: -3800.05909546799239
outer SCF iter = 2 RMS gradient = 0.71E-06 energy = -3800.0590954680
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.059095467992393
MD| ***************************************************************************
MD| Step number 28628
MD| Time [fs] 14314.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.661582 22.794761
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005909547E+04 -0.380000080324E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.4 0.00251367 -3794.2493363097 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00145112 -3797.6158765349 -3.37E+00
3 OT DIIS 0.15E+00 1.4 0.00057086 -3799.4432311603 -1.83E+00
4 OT DIIS 0.15E+00 1.4 0.00032067 -3799.8169406275 -3.74E-01
5 OT DIIS 0.15E+00 1.4 0.00018678 -3799.9727118979 -1.56E-01
6 OT DIIS 0.15E+00 1.4 0.00009786 -3800.0371713946 -6.45E-02
7 OT DIIS 0.15E+00 1.4 0.00005428 -3800.0540671983 -1.69E-02
8 OT DIIS 0.15E+00 1.4 0.00002847 -3800.0594566653 -5.39E-03
9 OT DIIS 0.15E+00 1.4 0.00001474 -3800.0609757296 -1.52E-03
10 OT DIIS 0.15E+00 1.4 0.00000942 -3800.0613160147 -3.40E-04
11 OT DIIS 0.15E+00 1.4 0.00000515 -3800.0614834268 -1.67E-04
12 OT DIIS 0.15E+00 1.4 0.00000297 -3800.0615328738 -4.94E-05
13 OT DIIS 0.15E+00 1.4 0.00000192 -3800.0615472789 -1.44E-05
14 OT DIIS 0.15E+00 1.4 0.00000130 -3800.0615529107 -5.63E-06
15 OT DIIS 0.15E+00 1.4 0.00000096 -3800.0615552813 -2.37E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999754 0.0000000246
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000240
Total charge density g-space grids: 0.0000000240
Overlap energy of the core charge distribution: 0.00001028680373
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.15931678547895
Hartree energy: 4106.74122766828441
Exchange-correlation energy: -928.48802563989807
Total energy: -3800.06155528130967
outer SCF iter = 1 RMS gradient = 0.96E-06 energy = -3800.0615552813
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.061555281309666
MD| ***************************************************************************
MD| Step number 28636
MD| Time [fs] 14318.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.701841 22.795006
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380006155528E+04 -0.380000081102E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00244539 -3794.5311410990 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141756 -3797.7226935757 -3.19E+00
3 OT DIIS 0.15E+00 1.4 0.00055638 -3799.4745595008 -1.75E+00
4 OT DIIS 0.15E+00 1.4 0.00031416 -3799.8288582209 -3.54E-01
5 OT DIIS 0.15E+00 1.4 0.00018518 -3799.9767608062 -1.48E-01
6 OT DIIS 0.15E+00 1.4 0.00009660 -3800.0405816921 -6.38E-02
7 OT DIIS 0.15E+00 1.4 0.00005303 -3800.0572150628 -1.66E-02
8 OT DIIS 0.15E+00 1.4 0.00002780 -3800.0623621356 -5.15E-03
9 OT DIIS 0.15E+00 1.4 0.00001444 -3800.0638080312 -1.45E-03
10 OT DIIS 0.15E+00 1.4 0.00000916 -3800.0641374541 -3.29E-04
11 OT DIIS 0.15E+00 1.4 0.00000492 -3800.0642961153 -1.59E-04
12 OT DIIS 0.15E+00 1.4 0.00000291 -3800.0643394269 -4.33E-05
13 OT DIIS 0.15E+00 1.4 0.00000182 -3800.0643530966 -1.37E-05
14 OT DIIS 0.15E+00 1.4 0.00000121 -3800.0643578702 -4.77E-06
15 OT DIIS 0.15E+00 1.4 0.00000087 -3800.0643597449 -1.87E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001449 -0.0000001449
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001456
Total charge density g-space grids: -0.0000001456
Overlap energy of the core charge distribution: 0.00000974794048
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.54959718509281
Hartree energy: 4107.16758958064020
Exchange-correlation energy: -928.30747187659153
Total energy: -3800.06435974489659
outer SCF iter = 1 RMS gradient = 0.87E-06 energy = -3800.0643597449
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.064359744896592
MD| ***************************************************************************
MD| Step number 28644
MD| Time [fs] 14322.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.509842 22.795097
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380006435974E+04 -0.380000081915E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00240050 -3794.7512292583 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138516 -3797.8200378058 -3.07E+00
3 OT DIIS 0.15E+00 1.4 0.00054711 -3799.4848748015 -1.66E+00
4 OT DIIS 0.15E+00 1.4 0.00030504 -3799.8287100113 -3.44E-01
5 OT DIIS 0.15E+00 1.4 0.00017718 -3799.9695506100 -1.41E-01
6 OT DIIS 0.15E+00 1.4 0.00009275 -3800.0276064300 -5.81E-02
7 OT DIIS 0.15E+00 1.4 0.00005151 -3800.0428098147 -1.52E-02
8 OT DIIS 0.15E+00 1.4 0.00002708 -3800.0476616280 -4.85E-03
9 OT DIIS 0.15E+00 1.4 0.00001408 -3800.0490300592 -1.37E-03
10 OT DIIS 0.15E+00 1.4 0.00000886 -3800.0493450202 -3.15E-04
11 OT DIIS 0.15E+00 1.4 0.00000476 -3800.0494936433 -1.49E-04
12 OT DIIS 0.15E+00 1.4 0.00000295 -3800.0495320662 -3.84E-05
13 OT DIIS 0.15E+00 1.4 0.00000182 -3800.0495464312 -1.44E-05
14 OT DIIS 0.15E+00 1.4 0.00000116 -3800.0495513394 -4.91E-06
15 OT DIIS 0.15E+00 1.4 0.00000083 -3800.0495530671 -1.73E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000335 -0.0000000335
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000341
Total charge density g-space grids: -0.0000000341
Overlap energy of the core charge distribution: 0.00001313461830
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.42316039802699
Hartree energy: 4106.54421182481656
Exchange-correlation energy: -928.54285404262509
Total energy: -3800.04955306714101
outer SCF iter = 1 RMS gradient = 0.83E-06 energy = -3800.0495530671
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.049553067141005
MD| ***************************************************************************
MD| Step number 28652
MD| Time [fs] 14326.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.690139 22.795212
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004955307E+04 -0.380000082537E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00244286 -3794.5522048975 -3.79E+03
2 OT DIIS 0.15E+00 1.5 0.00140748 -3797.7279661706 -3.18E+00
3 OT DIIS 0.15E+00 1.4 0.00055965 -3799.4437815111 -1.72E+00
4 OT DIIS 0.15E+00 1.4 0.00031190 -3799.8036973082 -3.60E-01
5 OT DIIS 0.15E+00 1.4 0.00018434 -3799.9483836556 -1.45E-01
6 OT DIIS 0.15E+00 1.4 0.00009586 -3800.0115660060 -6.32E-02
7 OT DIIS 0.15E+00 1.4 0.00005215 -3800.0280163420 -1.65E-02
8 OT DIIS 0.15E+00 1.4 0.00002697 -3800.0330006489 -4.98E-03
9 OT DIIS 0.15E+00 1.4 0.00001391 -3800.0343480582 -1.35E-03
10 OT DIIS 0.15E+00 1.4 0.00000884 -3800.0346485078 -3.00E-04
11 OT DIIS 0.15E+00 1.4 0.00000474 -3800.0347952093 -1.47E-04
12 OT DIIS 0.15E+00 1.4 0.00000289 -3800.0348339331 -3.87E-05
13 OT DIIS 0.15E+00 1.4 0.00000170 -3800.0348482761 -1.43E-05
14 OT DIIS 0.15E+00 1.4 0.00000114 -3800.0348522155 -3.94E-06
15 OT DIIS 0.15E+00 1.4 0.00000081 -3800.0348538533 -1.64E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999806 0.0000000194
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000188
Total charge density g-space grids: 0.0000000188
Overlap energy of the core charge distribution: 0.00001218391073
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.98844799810831
Hartree energy: 4106.12357762866486
Exchange-correlation energy: -928.67280728203093
Total energy: -3800.03485385332488
outer SCF iter = 1 RMS gradient = 0.81E-06 energy = -3800.0348538533
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.034853853324876
MD| ***************************************************************************
MD| Step number 28660
MD| Time [fs] 14330.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.632850 22.795318
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003485385E+04 -0.380000082972E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00248434 -3794.3590600107 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00143476 -3797.6479614721 -3.29E+00
3 OT DIIS 0.15E+00 1.4 0.00056764 -3799.4352547854 -1.79E+00
4 OT DIIS 0.15E+00 1.4 0.00031578 -3799.8055104287 -3.70E-01
5 OT DIIS 0.15E+00 1.4 0.00019033 -3799.9503699590 -1.45E-01
6 OT DIIS 0.15E+00 1.4 0.00010046 -3800.0171946288 -6.68E-02
7 OT DIIS 0.15E+00 1.4 0.00005476 -3800.0354056208 -1.82E-02
8 OT DIIS 0.15E+00 1.4 0.00002859 -3800.0409330755 -5.53E-03
9 OT DIIS 0.15E+00 1.4 0.00001490 -3800.0424491916 -1.52E-03
10 OT DIIS 0.15E+00 1.4 0.00000926 -3800.0428044537 -3.55E-04
11 OT DIIS 0.15E+00 1.4 0.00000508 -3800.0429624605 -1.58E-04
12 OT DIIS 0.15E+00 1.4 0.00000279 -3800.0430113731 -4.89E-05
13 OT DIIS 0.15E+00 1.4 0.00000176 -3800.0430239716 -1.26E-05
14 OT DIIS 0.15E+00 1.4 0.00000117 -3800.0430284597 -4.49E-06
15 OT DIIS 0.15E+00 1.4 0.00000081 -3800.0430303608 -1.90E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000730 -0.0000000730
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000736
Total charge density g-space grids: -0.0000000736
Overlap energy of the core charge distribution: 0.00001096704375
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.95576962199357
Hartree energy: 4106.86444859817857
Exchange-correlation energy: -928.38917516601691
Total energy: -3800.04303036077908
outer SCF iter = 1 RMS gradient = 0.81E-06 energy = -3800.0430303608
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.043030360779085
MD| ***************************************************************************
MD| Step number 28668
MD| Time [fs] 14334.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.146306 22.795491
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004303036E+04 -0.380000083510E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00242398 -3794.5813099686 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140591 -3797.7167758579 -3.14E+00
3 OT DIIS 0.15E+00 1.4 0.00055336 -3799.4429009352 -1.73E+00
4 OT DIIS 0.15E+00 1.4 0.00031074 -3799.7949049889 -3.52E-01
5 OT DIIS 0.15E+00 1.4 0.00018073 -3799.9422702354 -1.47E-01
6 OT DIIS 0.15E+00 1.4 0.00009452 -3800.0034881039 -6.12E-02
7 OT DIIS 0.15E+00 1.4 0.00005245 -3800.0194573232 -1.60E-02
8 OT DIIS 0.15E+00 1.4 0.00002770 -3800.0245294895 -5.07E-03
9 OT DIIS 0.15E+00 1.4 0.00001449 -3800.0259787849 -1.45E-03
10 OT DIIS 0.15E+00 1.4 0.00000913 -3800.0263204347 -3.42E-04
11 OT DIIS 0.15E+00 1.4 0.00000496 -3800.0264810442 -1.61E-04
12 OT DIIS 0.15E+00 1.4 0.00000338 -3800.0265195793 -3.85E-05
13 OT DIIS 0.15E+00 1.4 0.00000184 -3800.0265424776 -2.29E-05
14 OT DIIS 0.15E+00 1.4 0.00000127 -3800.0265478362 -5.36E-06
15 OT DIIS 0.15E+00 1.4 0.00000096 -3800.0265502168 -2.38E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000905 -0.0000000905
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000911
Total charge density g-space grids: -0.0000000911
Overlap energy of the core charge distribution: 0.00001260711351
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.12740864730495
Hartree energy: 4106.05847830300445
Exchange-correlation energy: -928.73836539220451
Total energy: -3800.02655021675946
outer SCF iter = 1 RMS gradient = 0.96E-06 energy = -3800.0265502168
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.026550216759460
MD| ***************************************************************************
MD| Step number 28676
MD| Time [fs] 14338.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.043960 22.795650
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002655022E+04 -0.380000083838E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00241280 -3794.6577538438 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139856 -3797.7641139351 -3.11E+00
3 OT DIIS 0.15E+00 1.4 0.00054926 -3799.4696513146 -1.71E+00
4 OT DIIS 0.15E+00 1.4 0.00030820 -3799.8160084183 -3.46E-01
5 OT DIIS 0.15E+00 1.4 0.00017751 -3799.9618065479 -1.46E-01
6 OT DIIS 0.15E+00 1.4 0.00009295 -3800.0200565424 -5.82E-02
7 OT DIIS 0.15E+00 1.4 0.00005178 -3800.0352070769 -1.52E-02
8 OT DIIS 0.15E+00 1.4 0.00002757 -3800.0400278181 -4.82E-03
9 OT DIIS 0.15E+00 1.4 0.00001449 -3800.0414364619 -1.41E-03
10 OT DIIS 0.15E+00 1.4 0.00000902 -3800.0417763497 -3.40E-04
11 OT DIIS 0.15E+00 1.4 0.00000489 -3800.0419302527 -1.54E-04
12 OT DIIS 0.15E+00 1.4 0.00000291 -3800.0419730451 -4.28E-05
13 OT DIIS 0.15E+00 1.4 0.00000195 -3800.0419859867 -1.29E-05
14 OT DIIS 0.15E+00 1.4 0.00000117 -3800.0419923732 -6.39E-06
15 OT DIIS 0.15E+00 1.4 0.00000085 -3800.0419942886 -1.92E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000345 -0.0000000345
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000351
Total charge density g-space grids: -0.0000000351
Overlap energy of the core charge distribution: 0.00001553995012
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.12490725255429
Hartree energy: 4106.03714402848709
Exchange-correlation energy: -928.72997672762244
Total energy: -3800.04199428860920
outer SCF iter = 1 RMS gradient = 0.85E-06 energy = -3800.0419942886
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.041994288609203
MD| ***************************************************************************
MD| Step number 28684
MD| Time [fs] 14342.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.027730 22.795807
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004199429E+04 -0.380000084361E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00246797 -3794.3922463004 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00143237 -3797.6435042670 -3.25E+00
3 OT DIIS 0.15E+00 1.4 0.00056442 -3799.4360971566 -1.79E+00
4 OT DIIS 0.15E+00 1.4 0.00031585 -3799.8019191686 -3.66E-01
5 OT DIIS 0.15E+00 1.4 0.00018416 -3799.9522427032 -1.50E-01
6 OT DIIS 0.15E+00 1.4 0.00009586 -3800.0152810357 -6.30E-02
7 OT DIIS 0.15E+00 1.4 0.00005278 -3800.0316147356 -1.63E-02
8 OT DIIS 0.15E+00 1.4 0.00002766 -3800.0367238643 -5.11E-03
9 OT DIIS 0.15E+00 1.4 0.00001434 -3800.0381565980 -1.43E-03
10 OT DIIS 0.15E+00 1.4 0.00000906 -3800.0384820760 -3.25E-04
11 OT DIIS 0.15E+00 1.4 0.00000482 -3800.0386384383 -1.56E-04
12 OT DIIS 0.15E+00 1.4 0.00000318 -3800.0386753396 -3.69E-05
13 OT DIIS 0.15E+00 1.4 0.00000180 -3800.0386940720 -1.87E-05
14 OT DIIS 0.15E+00 1.4 0.00000124 -3800.0386988173 -4.75E-06
15 OT DIIS 0.15E+00 1.4 0.00000092 -3800.0387009359 -2.12E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999550 0.0000000450
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000444
Total charge density g-space grids: 0.0000000444
Overlap energy of the core charge distribution: 0.00001593754037
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.82319533158125
Hartree energy: 4106.96204568548092
Exchange-correlation energy: -928.34987350850815
Total energy: -3800.03870093588512
outer SCF iter = 1 RMS gradient = 0.92E-06 energy = -3800.0387009359
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.038700935885117
MD| ***************************************************************************
MD| Step number 28692
MD| Time [fs] 14346.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.806188 22.795935
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003870094E+04 -0.380000084843E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243954 -3794.5555896492 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140807 -3797.7251202627 -3.17E+00
3 OT DIIS 0.15E+00 1.4 0.00055809 -3799.4461423858 -1.72E+00
4 OT DIIS 0.15E+00 1.4 0.00031022 -3799.8044291859 -3.58E-01
5 OT DIIS 0.15E+00 1.4 0.00018093 -3799.9490880551 -1.45E-01
6 OT DIIS 0.15E+00 1.4 0.00009517 -3800.0091540824 -6.01E-02
7 OT DIIS 0.15E+00 1.4 0.00005326 -3800.0250074135 -1.59E-02
8 OT DIIS 0.15E+00 1.4 0.00002822 -3800.0301275102 -5.12E-03
9 OT DIIS 0.15E+00 1.4 0.00001497 -3800.0315815675 -1.45E-03
10 OT DIIS 0.15E+00 1.4 0.00000903 -3800.0319532885 -3.72E-04
11 OT DIIS 0.15E+00 1.4 0.00000494 -3800.0321051818 -1.52E-04
12 OT DIIS 0.15E+00 1.4 0.00000294 -3800.0321488985 -4.37E-05
13 OT DIIS 0.15E+00 1.4 0.00000202 -3800.0321617306 -1.28E-05
14 OT DIIS 0.15E+00 1.4 0.00000120 -3800.0321688024 -7.07E-06
15 OT DIIS 0.15E+00 1.4 0.00000084 -3800.0321709957 -2.19E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000687 -0.0000000687
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000693
Total charge density g-space grids: -0.0000000693
Overlap energy of the core charge distribution: 0.00001313616204
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2856.29175441813368
Hartree energy: 4105.17921183441467
Exchange-correlation energy: -929.02906600242181
Total energy: -3800.03217099569065
outer SCF iter = 1 RMS gradient = 0.84E-06 energy = -3800.0321709957
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.032170995690649
MD| ***************************************************************************
MD| Step number 28700
MD| Time [fs] 14350.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 26.353662 22.796387
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003217100E+04 -0.380000085241E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243508 -3794.5946994783 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140600 -3797.7545079570 -3.16E+00
3 OT DIIS 0.15E+00 1.4 0.00055582 -3799.4704598967 -1.72E+00
4 OT DIIS 0.15E+00 1.4 0.00030973 -3799.8268512064 -3.56E-01
5 OT DIIS 0.15E+00 1.4 0.00018358 -3799.9694113877 -1.43E-01
6 OT DIIS 0.15E+00 1.4 0.00009566 -3800.0319681803 -6.26E-02
7 OT DIIS 0.15E+00 1.4 0.00005198 -3800.0482959165 -1.63E-02
8 OT DIIS 0.15E+00 1.4 0.00002710 -3800.0532302986 -4.93E-03
9 OT DIIS 0.15E+00 1.4 0.00001394 -3800.0545956187 -1.37E-03
10 OT DIIS 0.15E+00 1.4 0.00000883 -3800.0548983456 -3.03E-04
11 OT DIIS 0.15E+00 1.4 0.00000483 -3800.0550422870 -1.44E-04
12 OT DIIS 0.15E+00 1.4 0.00000256 -3800.0550876837 -4.54E-05
13 OT DIIS 0.15E+00 1.4 0.00000155 -3800.0550987036 -1.10E-05
14 OT DIIS 0.15E+00 1.4 0.00000107 -3800.0551020491 -3.35E-06
15 OT DIIS 0.15E+00 1.4 0.00000073 -3800.0551036885 -1.64E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001343 -0.0000001343
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001349
Total charge density g-space grids: -0.0000001349
Overlap energy of the core charge distribution: 0.00001325503359
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.59444527321648
Hartree energy: 4106.38302396338804
Exchange-correlation energy: -928.55850179817799
Total energy: -3800.05510368851765
outer SCF iter = 1 RMS gradient = 0.73E-06 energy = -3800.0551036885
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.055103688517647
MD| ***************************************************************************
MD| Step number 28708
MD| Time [fs] 14354.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.816733 22.796643
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005510369E+04 -0.380000085929E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00245429 -3794.4183698759 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00143006 -3797.6386213437 -3.22E+00
3 OT DIIS 0.15E+00 1.4 0.00056417 -3799.4355605250 -1.80E+00
4 OT DIIS 0.15E+00 1.4 0.00031625 -3799.8045980596 -3.69E-01
5 OT DIIS 0.15E+00 1.4 0.00018245 -3799.9587417795 -1.54E-01
6 OT DIIS 0.15E+00 1.4 0.00009624 -3800.0208044121 -6.21E-02
7 OT DIIS 0.15E+00 1.4 0.00005325 -3800.0374051853 -1.66E-02
8 OT DIIS 0.15E+00 1.4 0.00002796 -3800.0426399729 -5.23E-03
9 OT DIIS 0.15E+00 1.4 0.00001463 -3800.0441056266 -1.47E-03
10 OT DIIS 0.15E+00 1.4 0.00000894 -3800.0444633102 -3.58E-04
11 OT DIIS 0.15E+00 1.4 0.00000482 -3800.0446137120 -1.50E-04
12 OT DIIS 0.15E+00 1.4 0.00000321 -3800.0446499343 -3.62E-05
13 OT DIIS 0.15E+00 1.4 0.00000162 -3800.0446702018 -2.03E-05
14 OT DIIS 0.15E+00 1.4 0.00000107 -3800.0446741914 -3.99E-06
15 OT DIIS 0.15E+00 1.4 0.00000077 -3800.0446758174 -1.63E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000921 -0.0000000921
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000928
Total charge density g-space grids: -0.0000000928
Overlap energy of the core charge distribution: 0.00001596208309
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.83088492233583
Hartree energy: 4106.97848869354038
Exchange-correlation energy: -928.37998101337325
Total energy: -3800.04467581739209
outer SCF iter = 1 RMS gradient = 0.77E-06 energy = -3800.0446758174
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.044675817392090
MD| ***************************************************************************
MD| Step number 28716
MD| Time [fs] 14358.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.088098 22.796934
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004467582E+04 -0.380000086484E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00240479 -3794.6687927234 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139511 -3797.7559879591 -3.09E+00
3 OT DIIS 0.15E+00 1.4 0.00054821 -3799.4557782369 -1.70E+00
4 OT DIIS 0.15E+00 1.4 0.00030804 -3799.8024007152 -3.47E-01
5 OT DIIS 0.15E+00 1.4 0.00017733 -3799.9486698865 -1.46E-01
6 OT DIIS 0.15E+00 1.4 0.00009282 -3800.0072118412 -5.85E-02
7 OT DIIS 0.15E+00 1.4 0.00005140 -3800.0224085449 -1.52E-02
8 OT DIIS 0.15E+00 1.4 0.00002705 -3800.0272133830 -4.80E-03
9 OT DIIS 0.15E+00 1.4 0.00001406 -3800.0285775191 -1.36E-03
10 OT DIIS 0.15E+00 1.4 0.00000896 -3800.0288877140 -3.10E-04
11 OT DIIS 0.15E+00 1.4 0.00000480 -3800.0290403501 -1.53E-04
12 OT DIIS 0.15E+00 1.4 0.00000281 -3800.0290816927 -4.13E-05
13 OT DIIS 0.15E+00 1.4 0.00000181 -3800.0290940031 -1.23E-05
14 OT DIIS 0.15E+00 1.4 0.00000116 -3800.0290988526 -4.85E-06
15 OT DIIS 0.15E+00 1.4 0.00000083 -3800.0291005800 -1.73E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001346 -0.0000001346
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001352
Total charge density g-space grids: -0.0000001352
Overlap energy of the core charge distribution: 0.00001169706629
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.64385774965012
Hartree energy: 4105.70716640897444
Exchange-correlation energy: -928.90605205368058
Total energy: -3800.02910057996814
outer SCF iter = 1 RMS gradient = 0.83E-06 energy = -3800.0291005800
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.029100579968144
MD| ***************************************************************************
MD| Step number 28724
MD| Time [fs] 14362.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.477915 22.797273
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002910058E+04 -0.380000086842E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00237388 -3794.8310270130 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137241 -3797.8353970608 -3.00E+00
3 OT DIIS 0.15E+00 1.4 0.00053920 -3799.4730871176 -1.64E+00
4 OT DIIS 0.15E+00 1.4 0.00030280 -3799.8068135417 -3.34E-01
5 OT DIIS 0.15E+00 1.4 0.00017750 -3799.9449692110 -1.38E-01
6 OT DIIS 0.15E+00 1.4 0.00009226 -3800.0037223418 -5.88E-02
7 OT DIIS 0.15E+00 1.4 0.00005077 -3800.0188185603 -1.51E-02
8 OT DIIS 0.15E+00 1.4 0.00002666 -3800.0235321967 -4.71E-03
9 OT DIIS 0.15E+00 1.4 0.00001374 -3800.0248677120 -1.34E-03
10 OT DIIS 0.15E+00 1.4 0.00000880 -3800.0251617146 -2.94E-04
11 OT DIIS 0.15E+00 1.4 0.00000473 -3800.0253077885 -1.46E-04
12 OT DIIS 0.15E+00 1.4 0.00000274 -3800.0253484183 -4.06E-05
13 OT DIIS 0.15E+00 1.4 0.00000169 -3800.0253606384 -1.22E-05
14 OT DIIS 0.15E+00 1.4 0.00000115 -3800.0253646354 -4.00E-06
15 OT DIIS 0.15E+00 1.4 0.00000082 -3800.0253663717 -1.74E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999732 0.0000000268
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000262
Total charge density g-space grids: 0.0000000262
Overlap energy of the core charge distribution: 0.00001051271963
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.01734595205971
Hartree energy: 4107.58026371422966
Exchange-correlation energy: -928.14890216873778
Total energy: -3800.02536637170670
outer SCF iter = 1 RMS gradient = 0.82E-06 energy = -3800.0253663717
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.025366371706696
MD| ***************************************************************************
MD| Step number 28732
MD| Time [fs] 14366.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.273497 22.797460
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002536637E+04 -0.380000087152E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00242782 -3794.5783047642 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140640 -3797.7213274686 -3.14E+00
3 OT DIIS 0.15E+00 1.4 0.00055663 -3799.4465914916 -1.73E+00
4 OT DIIS 0.15E+00 1.4 0.00031007 -3799.8035480319 -3.57E-01
5 OT DIIS 0.15E+00 1.4 0.00017836 -3799.9502655474 -1.47E-01
6 OT DIIS 0.15E+00 1.4 0.00009316 -3800.0090424036 -5.88E-02
7 OT DIIS 0.15E+00 1.4 0.00005191 -3800.0243252595 -1.53E-02
8 OT DIIS 0.15E+00 1.4 0.00002708 -3800.0292575289 -4.93E-03
9 OT DIIS 0.15E+00 1.4 0.00001416 -3800.0306161631 -1.36E-03
10 OT DIIS 0.15E+00 1.4 0.00000849 -3800.0309528794 -3.37E-04
11 OT DIIS 0.15E+00 1.4 0.00000456 -3800.0310872009 -1.34E-04
12 OT DIIS 0.15E+00 1.4 0.00000304 -3800.0311188635 -3.17E-05
13 OT DIIS 0.15E+00 1.4 0.00000152 -3800.0311368158 -1.80E-05
14 OT DIIS 0.15E+00 1.4 0.00000096 -3800.0311404015 -3.59E-06
*** SCF run converged in 14 steps ***
Electronic density on regular grids: -1779.9999998522 0.0000001478
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001472
Total charge density g-space grids: 0.0000001472
Overlap energy of the core charge distribution: 0.00001273136727
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.09356670949273
Hartree energy: 4106.04611670111171
Exchange-correlation energy: -928.69675216147198
Total energy: -3800.03114040147875
outer SCF iter = 1 RMS gradient = 0.96E-06 energy = -3800.0311404015
outer SCF loop converged in 1 iterations or 14 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.031140401478751
MD| ***************************************************************************
MD| Step number 28740
MD| Time [fs] 14370.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 22.283017 22.797395
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003114040E+04 -0.380000087534E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00249684 -3794.3050405384 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00144180 -3797.6271199913 -3.32E+00
3 OT DIIS 0.15E+00 1.4 0.00057050 -3799.4315165945 -1.80E+00
4 OT DIIS 0.15E+00 1.4 0.00031778 -3799.8064061570 -3.75E-01
5 OT DIIS 0.15E+00 1.4 0.00018886 -3799.9552429500 -1.49E-01
6 OT DIIS 0.15E+00 1.4 0.00009824 -3800.0211678451 -6.59E-02
7 OT DIIS 0.15E+00 1.4 0.00005331 -3800.0383496829 -1.72E-02
8 OT DIIS 0.15E+00 1.4 0.00002773 -3800.0435456516 -5.20E-03
9 OT DIIS 0.15E+00 1.4 0.00001423 -3800.0449788094 -1.43E-03
10 OT DIIS 0.15E+00 1.4 0.00000906 -3800.0452925834 -3.14E-04
11 OT DIIS 0.15E+00 1.4 0.00000494 -3800.0454443461 -1.52E-04
12 OT DIIS 0.15E+00 1.4 0.00000256 -3800.0454922965 -4.80E-05
13 OT DIIS 0.15E+00 1.4 0.00000155 -3800.0455034821 -1.12E-05
14 OT DIIS 0.15E+00 1.4 0.00000107 -3800.0455068167 -3.33E-06
15 OT DIIS 0.15E+00 1.4 0.00000075 -3800.0455084454 -1.63E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998585 0.0000001415
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001409
Total charge density g-space grids: 0.0000001409
Overlap energy of the core charge distribution: 0.00001229037969
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.29838956919275
Hartree energy: 4105.87529743259347
Exchange-correlation energy: -928.74512335556801
Total energy: -3800.04550844538016
outer SCF iter = 1 RMS gradient = 0.75E-06 energy = -3800.0455084454
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.045508445380165
MD| ***************************************************************************
MD| Step number 28748
MD| Time [fs] 14374.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.753284 22.797516
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004550845E+04 -0.380000088098E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243465 -3794.5340417397 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141495 -3797.7004851912 -3.17E+00
3 OT DIIS 0.15E+00 1.4 0.00055538 -3799.4527302103 -1.75E+00
4 OT DIIS 0.15E+00 1.4 0.00031220 -3799.8080804013 -3.55E-01
5 OT DIIS 0.15E+00 1.4 0.00018025 -3799.9572921411 -1.49E-01
6 OT DIIS 0.15E+00 1.4 0.00009417 -3800.0175545659 -6.03E-02
7 OT DIIS 0.15E+00 1.4 0.00005253 -3800.0331365992 -1.56E-02
8 OT DIIS 0.15E+00 1.4 0.00002777 -3800.0381649787 -5.03E-03
9 OT DIIS 0.15E+00 1.4 0.00001446 -3800.0396064809 -1.44E-03
10 OT DIIS 0.15E+00 1.4 0.00000898 -3800.0399447472 -3.38E-04
11 OT DIIS 0.15E+00 1.4 0.00000476 -3800.0400979345 -1.53E-04
12 OT DIIS 0.15E+00 1.4 0.00000313 -3800.0401335893 -3.57E-05
13 OT DIIS 0.15E+00 1.4 0.00000184 -3800.0401507253 -1.71E-05
14 OT DIIS 0.15E+00 1.4 0.00000118 -3800.0401559404 -5.22E-06
15 OT DIIS 0.15E+00 1.4 0.00000086 -3800.0401577673 -1.83E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999519 0.0000000481
Core density on regular grids: 1779.9999999993 -0.0000000007
Total charge density on r-space grids: 0.0000000475
Total charge density g-space grids: 0.0000000475
Overlap energy of the core charge distribution: 0.00001145515429
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.52100161021826
Hartree energy: 4107.19155039143698
Exchange-correlation energy: -928.27863684210683
Total energy: -3800.04015776727465
outer SCF iter = 1 RMS gradient = 0.86E-06 energy = -3800.0401577673
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.040157767274650
MD| ***************************************************************************
MD| Step number 28756
MD| Time [fs] 14378.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.735879 22.797634
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004015777E+04 -0.380000088593E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00236776 -3794.8380426328 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137331 -3797.8303927159 -2.99E+00
3 OT DIIS 0.15E+00 1.4 0.00053789 -3799.4766272036 -1.65E+00
4 OT DIIS 0.15E+00 1.4 0.00030253 -3799.8084028914 -3.32E-01
5 OT DIIS 0.15E+00 1.4 0.00017466 -3799.9481672472 -1.40E-01
6 OT DIIS 0.15E+00 1.4 0.00009050 -3800.0050480708 -5.69E-02
7 OT DIIS 0.15E+00 1.4 0.00004945 -3800.0195489794 -1.45E-02
8 OT DIIS 0.15E+00 1.4 0.00002591 -3800.0239901366 -4.44E-03
9 OT DIIS 0.15E+00 1.4 0.00001344 -3800.0252458081 -1.26E-03
10 OT DIIS 0.15E+00 1.4 0.00000858 -3800.0255298383 -2.84E-04
11 OT DIIS 0.15E+00 1.4 0.00000457 -3800.0256712031 -1.41E-04
12 OT DIIS 0.15E+00 1.4 0.00000298 -3800.0257048799 -3.37E-05
13 OT DIIS 0.15E+00 1.4 0.00000168 -3800.0257212658 -1.64E-05
14 OT DIIS 0.15E+00 1.4 0.00000116 -3800.0257253737 -4.11E-06
15 OT DIIS 0.15E+00 1.4 0.00000087 -3800.0257271494 -1.78E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998860 0.0000001140
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001134
Total charge density g-space grids: 0.0000001134
Overlap energy of the core charge distribution: 0.00001079888784
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.80083842231579
Hartree energy: 4105.57976788363703
Exchange-correlation energy: -928.93225987221388
Total energy: -3800.02572714935195
outer SCF iter = 1 RMS gradient = 0.87E-06 energy = -3800.0257271494
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.025727149351951
MD| ***************************************************************************
MD| Step number 28764
MD| Time [fs] 14382.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.557616 22.797730
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002572715E+04 -0.380000088906E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00241469 -3794.6733647768 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139775 -3797.7848363541 -3.11E+00
3 OT DIIS 0.15E+00 1.4 0.00054598 -3799.4842102862 -1.70E+00
4 OT DIIS 0.15E+00 1.4 0.00030620 -3799.8256769433 -3.41E-01
5 OT DIIS 0.15E+00 1.4 0.00018200 -3799.9642287460 -1.39E-01
6 OT DIIS 0.15E+00 1.4 0.00009565 -3800.0250981223 -6.09E-02
7 OT DIIS 0.15E+00 1.4 0.00005238 -3800.0413295251 -1.62E-02
8 OT DIIS 0.15E+00 1.4 0.00002754 -3800.0463130673 -4.98E-03
9 OT DIIS 0.15E+00 1.4 0.00001435 -3800.0477164995 -1.40E-03
10 OT DIIS 0.15E+00 1.4 0.00000892 -3800.0480468843 -3.30E-04
11 OT DIIS 0.15E+00 1.4 0.00000493 -3800.0481928278 -1.46E-04
12 OT DIIS 0.15E+00 1.4 0.00000255 -3800.0482405974 -4.78E-05
13 OT DIIS 0.15E+00 1.4 0.00000156 -3800.0482513638 -1.08E-05
14 OT DIIS 0.15E+00 1.4 0.00000105 -3800.0482548109 -3.45E-06
15 OT DIIS 0.15E+00 1.4 0.00000070 -3800.0482563918 -1.58E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999432 0.0000000568
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000563
Total charge density g-space grids: 0.0000000563
Overlap energy of the core charge distribution: 0.00001244729028
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.66968317823194
Hartree energy: 4107.07805519648537
Exchange-correlation energy: -928.32192283180382
Total energy: -3800.04825639177488
outer SCF iter = 1 RMS gradient = 0.70E-06 energy = -3800.0482563918
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.048256391774885
MD| ***************************************************************************
MD| Step number 28772
MD| Time [fs] 14386.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.722036 22.797846
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004825639E+04 -0.380000089502E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00248360 -3794.3044645522 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00144689 -3797.6022749291 -3.30E+00
3 OT DIIS 0.15E+00 1.4 0.00056987 -3799.4410310856 -1.84E+00
4 OT DIIS 0.15E+00 1.4 0.00031829 -3799.8170651534 -3.76E-01
5 OT DIIS 0.15E+00 1.4 0.00018426 -3799.9714806029 -1.54E-01
6 OT DIIS 0.15E+00 1.4 0.00009662 -3800.0345149882 -6.30E-02
7 OT DIIS 0.15E+00 1.4 0.00005330 -3800.0511504624 -1.66E-02
8 OT DIIS 0.15E+00 1.4 0.00002778 -3800.0563952974 -5.24E-03
9 OT DIIS 0.15E+00 1.4 0.00001445 -3800.0578457208 -1.45E-03
10 OT DIIS 0.15E+00 1.4 0.00000915 -3800.0581795182 -3.34E-04
11 OT DIIS 0.15E+00 1.4 0.00000491 -3800.0583395424 -1.60E-04
12 OT DIIS 0.15E+00 1.4 0.00000330 -3800.0583775500 -3.80E-05
13 OT DIIS 0.15E+00 1.4 0.00000180 -3800.0583990007 -2.15E-05
14 OT DIIS 0.15E+00 1.4 0.00000125 -3800.0584039596 -4.96E-06
15 OT DIIS 0.15E+00 1.4 0.00000095 -3800.0584062137 -2.25E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000377 -0.0000000377
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000383
Total charge density g-space grids: -0.0000000383
Overlap energy of the core charge distribution: 0.00001527610435
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.94427898526101
Hartree energy: 4106.12622292126071
Exchange-correlation energy: -928.65483901439325
Total energy: -3800.05840621374591
outer SCF iter = 1 RMS gradient = 0.95E-06 energy = -3800.0584062137
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.058406213745911
MD| ***************************************************************************
MD| Step number 28780
MD| Time [fs] 14390.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.218468 22.798025
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005840621E+04 -0.380000090226E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00246186 -3794.4168597138 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142785 -3797.6514661383 -3.23E+00
3 OT DIIS 0.15E+00 1.4 0.00056391 -3799.4316318019 -1.78E+00
4 OT DIIS 0.15E+00 1.4 0.00031446 -3799.7991037228 -3.67E-01
5 OT DIIS 0.15E+00 1.4 0.00018199 -3799.9496473539 -1.51E-01
6 OT DIIS 0.15E+00 1.4 0.00009599 -3800.0107085322 -6.11E-02
7 OT DIIS 0.15E+00 1.4 0.00005322 -3800.0270501397 -1.63E-02
8 OT DIIS 0.15E+00 1.4 0.00002777 -3800.0322566961 -5.21E-03
9 OT DIIS 0.15E+00 1.4 0.00001435 -3800.0336928440 -1.44E-03
10 OT DIIS 0.15E+00 1.4 0.00000900 -3800.0340170545 -3.24E-04
11 OT DIIS 0.15E+00 1.4 0.00000477 -3800.0341685988 -1.52E-04
12 OT DIIS 0.15E+00 1.4 0.00000289 -3800.0342073680 -3.88E-05
13 OT DIIS 0.15E+00 1.4 0.00000183 -3800.0342205394 -1.32E-05
14 OT DIIS 0.15E+00 1.4 0.00000118 -3800.0342255453 -5.01E-06
15 OT DIIS 0.15E+00 1.4 0.00000086 -3800.0342273222 -1.78E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000549 -0.0000000549
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000555
Total charge density g-space grids: -0.0000000555
Overlap energy of the core charge distribution: 0.00001163154363
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.71102849983299
Hartree energy: 4105.57663411520116
Exchange-correlation energy: -928.84781718679324
Total energy: -3800.03422732219360
outer SCF iter = 1 RMS gradient = 0.86E-06 energy = -3800.0342273222
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.034227322193601
MD| ***************************************************************************
MD| Step number 28788
MD| Time [fs] 14394.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.728600 22.798142
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003422732E+04 -0.380000090644E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00235215 -3794.9037938525 -3.79E+03
2 OT DIIS 0.15E+00 1.3 0.00136490 -3797.8569521299 -2.95E+00
3 OT DIIS 0.15E+00 1.4 0.00053846 -3799.4853310667 -1.63E+00
4 OT DIIS 0.15E+00 1.4 0.00030113 -3799.8206766095 -3.35E-01
5 OT DIIS 0.15E+00 1.4 0.00017262 -3799.9604116117 -1.40E-01
6 OT DIIS 0.15E+00 1.4 0.00009027 -3800.0157265438 -5.53E-02
7 OT DIIS 0.15E+00 1.4 0.00005000 -3800.0301208605 -1.44E-02
8 OT DIIS 0.15E+00 1.4 0.00002618 -3800.0347014424 -4.58E-03
9 OT DIIS 0.15E+00 1.4 0.00001351 -3800.0359865250 -1.29E-03
10 OT DIIS 0.15E+00 1.4 0.00000858 -3800.0362736708 -2.87E-04
11 OT DIIS 0.15E+00 1.4 0.00000454 -3800.0364137868 -1.40E-04
12 OT DIIS 0.15E+00 1.4 0.00000295 -3800.0364466207 -3.28E-05
13 OT DIIS 0.15E+00 1.4 0.00000169 -3800.0364620639 -1.54E-05
14 OT DIIS 0.15E+00 1.4 0.00000112 -3800.0364661656 -4.10E-06
15 OT DIIS 0.15E+00 1.4 0.00000082 -3800.0364677360 -1.57E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000665 -0.0000000665
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000672
Total charge density g-space grids: -0.0000000672
Overlap energy of the core charge distribution: 0.00001207145304
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.92722742953356
Hartree energy: 4106.88409743764987
Exchange-correlation energy: -928.37372029268317
Total energy: -3800.03646773602577
outer SCF iter = 1 RMS gradient = 0.82E-06 energy = -3800.0364677360
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.036467736025770
MD| ***************************************************************************
MD| Step number 28796
MD| Time [fs] 14398.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.665684 22.798251
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003646774E+04 -0.380000091090E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00233130 -3794.9686646764 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00135264 -3797.8698457290 -2.90E+00
3 OT DIIS 0.15E+00 1.4 0.00053236 -3799.4679936203 -1.60E+00
4 OT DIIS 0.15E+00 1.4 0.00029785 -3799.7944304739 -3.26E-01
5 OT DIIS 0.15E+00 1.4 0.00017235 -3799.9293768744 -1.35E-01
6 OT DIIS 0.15E+00 1.4 0.00008970 -3799.9845911051 -5.52E-02
7 OT DIIS 0.15E+00 1.4 0.00004916 -3799.9988736434 -1.43E-02
8 OT DIIS 0.15E+00 1.4 0.00002552 -3800.0032955176 -4.42E-03
9 OT DIIS 0.15E+00 1.4 0.00001319 -3800.0045082575 -1.21E-03
10 OT DIIS 0.15E+00 1.4 0.00000844 -3800.0047781286 -2.70E-04
11 OT DIIS 0.15E+00 1.4 0.00000446 -3800.0049133793 -1.35E-04
12 OT DIIS 0.15E+00 1.4 0.00000278 -3800.0049466991 -3.33E-05
13 OT DIIS 0.15E+00 1.4 0.00000163 -3800.0049598124 -1.31E-05
14 OT DIIS 0.15E+00 1.4 0.00000108 -3800.0049635191 -3.71E-06
15 OT DIIS 0.15E+00 1.4 0.00000079 -3800.0049649533 -1.43E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000500 -0.0000000500
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000506
Total charge density g-space grids: -0.0000000506
Overlap energy of the core charge distribution: 0.00001379265892
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.93677508829842
Hartree energy: 4106.21317347419699
Exchange-correlation energy: -928.68084292650224
Total energy: -3800.00496495332663
outer SCF iter = 1 RMS gradient = 0.79E-06 energy = -3800.0049649533
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.004964953326635
MD| ***************************************************************************
MD| Step number 28804
MD| Time [fs] 14402.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.847908 22.798382
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000496495E+04 -0.380000091141E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243941 -3794.5357426470 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141214 -3797.7095833234 -3.17E+00
3 OT DIIS 0.15E+00 1.4 0.00055840 -3799.4464033406 -1.74E+00
4 OT DIIS 0.15E+00 1.4 0.00031185 -3799.8064168968 -3.60E-01
5 OT DIIS 0.15E+00 1.4 0.00018146 -3799.9534864936 -1.47E-01
6 OT DIIS 0.15E+00 1.4 0.00009566 -3800.0137918612 -6.03E-02
7 OT DIIS 0.15E+00 1.4 0.00005257 -3800.0299489509 -1.62E-02
8 OT DIIS 0.15E+00 1.4 0.00002727 -3800.0349674754 -5.02E-03
9 OT DIIS 0.15E+00 1.4 0.00001409 -3800.0363361437 -1.37E-03
10 OT DIIS 0.15E+00 1.4 0.00000888 -3800.0366467635 -3.11E-04
11 OT DIIS 0.15E+00 1.4 0.00000486 -3800.0367924487 -1.46E-04
12 OT DIIS 0.15E+00 1.4 0.00000267 -3800.0368373258 -4.49E-05
13 OT DIIS 0.15E+00 1.4 0.00000174 -3800.0368485242 -1.12E-05
14 OT DIIS 0.15E+00 1.4 0.00000116 -3800.0368531063 -4.58E-06
15 OT DIIS 0.15E+00 1.4 0.00000084 -3800.0368549772 -1.87E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000574 -0.0000000574
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000580
Total charge density g-space grids: -0.0000000580
Overlap energy of the core charge distribution: 0.00001192216573
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.83970427666463
Hartree energy: 4106.25210849271753
Exchange-correlation energy: -928.65459528676365
Total energy: -3800.03685497719380
outer SCF iter = 1 RMS gradient = 0.84E-06 energy = -3800.0368549772
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.036854977193798
MD| ***************************************************************************
MD| Step number 28812
MD| Time [fs] 14406.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.672624 22.798492
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003685498E+04 -0.380000091591E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.4 0.00251628 -3794.1919590258 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00145901 -3797.5703322836 -3.38E+00
3 OT DIIS 0.15E+00 1.4 0.00057625 -3799.4281539121 -1.86E+00
4 OT DIIS 0.15E+00 1.4 0.00032236 -3799.8092305496 -3.81E-01
5 OT DIIS 0.15E+00 1.4 0.00018988 -3799.9640662384 -1.55E-01
6 OT DIIS 0.15E+00 1.4 0.00009803 -3800.0314008904 -6.73E-02
7 OT DIIS 0.15E+00 1.4 0.00005334 -3800.0485961639 -1.72E-02
8 OT DIIS 0.15E+00 1.4 0.00002775 -3800.0538200894 -5.22E-03
9 OT DIIS 0.15E+00 1.4 0.00001434 -3800.0552578068 -1.44E-03
10 OT DIIS 0.15E+00 1.4 0.00000905 -3800.0555823828 -3.25E-04
11 OT DIIS 0.15E+00 1.4 0.00000484 -3800.0557365246 -1.54E-04
12 OT DIIS 0.15E+00 1.4 0.00000313 -3800.0557744827 -3.80E-05
13 OT DIIS 0.15E+00 1.4 0.00000164 -3800.0557931180 -1.86E-05
14 OT DIIS 0.15E+00 1.4 0.00000113 -3800.0557968238 -3.71E-06
15 OT DIIS 0.15E+00 1.4 0.00000082 -3800.0557985218 -1.70E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001132 -0.0000001132
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001138
Total charge density g-space grids: -0.0000001138
Overlap energy of the core charge distribution: 0.00001200595057
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.79919404326392
Hartree energy: 4106.95727364075537
Exchange-correlation energy: -928.33819382983950
Total energy: -3800.05579852184792
outer SCF iter = 1 RMS gradient = 0.82E-06 energy = -3800.0557985218
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.055798521847919
MD| ***************************************************************************
MD| Step number 28820
MD| Time [fs] 14410.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.773139 22.798614
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005579852E+04 -0.380000092278E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00248851 -3794.3168368889 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00144095 -3797.6187541871 -3.30E+00
3 OT DIIS 0.15E+00 1.4 0.00057093 -3799.4272745163 -1.81E+00
4 OT DIIS 0.15E+00 1.4 0.00031621 -3799.8022208025 -3.75E-01
5 OT DIIS 0.15E+00 1.4 0.00018460 -3799.9517287687 -1.50E-01
6 OT DIIS 0.15E+00 1.4 0.00009916 -3800.0134148789 -6.17E-02
7 OT DIIS 0.15E+00 1.4 0.00005556 -3800.0309133416 -1.75E-02
8 OT DIIS 0.15E+00 1.4 0.00002895 -3800.0366422158 -5.73E-03
9 OT DIIS 0.15E+00 1.4 0.00001520 -3800.0382050508 -1.56E-03
10 OT DIIS 0.15E+00 1.4 0.00000946 -3800.0385779088 -3.73E-04
11 OT DIIS 0.15E+00 1.4 0.00000511 -3800.0387478407 -1.70E-04
12 OT DIIS 0.15E+00 1.4 0.00000328 -3800.0387914972 -4.37E-05
13 OT DIIS 0.15E+00 1.4 0.00000210 -3800.0388096104 -1.81E-05
14 OT DIIS 0.15E+00 1.4 0.00000133 -3800.0388172829 -7.67E-06
15 OT DIIS 0.15E+00 1.4 0.00000100 -3800.0388197529 -2.47E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1779.9999999275 0.0000000725
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000718
Total charge density g-space grids: 0.0000000718
Overlap energy of the core charge distribution: 0.00001148198110
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.76870433683143
Hartree energy: 4106.26020700522258
Exchange-correlation energy: -928.59365819494997
Total energy: -3800.03881975289278
outer SCF iter = 1 RMS gradient = 0.10E-05 energy = -3800.0388197529
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000071 -3800.0388216320 -1.88E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1779.9999999275 0.0000000725
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000718
Total charge density g-space grids: 0.0000000718
Overlap energy of the core charge distribution: 0.00001148198110
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.76933136280786
Hartree energy: 4106.25972996284600
Exchange-correlation energy: -928.59381005767841
Total energy: -3800.03882163202161
outer SCF iter = 2 RMS gradient = 0.71E-06 energy = -3800.0388216320
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.038821632021609
MD| ***************************************************************************
MD| Step number 28828
MD| Time [fs] 14414.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.464704 22.798947
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003882163E+04 -0.380000092752E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00241504 -3794.6795092514 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139591 -3797.7880385727 -3.11E+00
3 OT DIIS 0.15E+00 1.4 0.00055331 -3799.4823219364 -1.69E+00
4 OT DIIS 0.15E+00 1.4 0.00030935 -3799.8352696561 -3.53E-01
5 OT DIIS 0.15E+00 1.4 0.00018135 -3799.9789305927 -1.44E-01
6 OT DIIS 0.15E+00 1.4 0.00009426 -3800.0399232348 -6.10E-02
7 OT DIIS 0.15E+00 1.4 0.00005161 -3800.0556380431 -1.57E-02
8 OT DIIS 0.15E+00 1.4 0.00002697 -3800.0604966327 -4.86E-03
9 OT DIIS 0.15E+00 1.4 0.00001386 -3800.0618560348 -1.36E-03
10 OT DIIS 0.15E+00 1.4 0.00000887 -3800.0621548540 -2.99E-04
11 OT DIIS 0.15E+00 1.4 0.00000486 -3800.0623016788 -1.47E-04
12 OT DIIS 0.15E+00 1.4 0.00000272 -3800.0623466277 -4.49E-05
13 OT DIIS 0.15E+00 1.4 0.00000170 -3800.0623590813 -1.25E-05
14 OT DIIS 0.15E+00 1.4 0.00000119 -3800.0623632278 -4.15E-06
15 OT DIIS 0.15E+00 1.4 0.00000085 -3800.0623652496 -2.02E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000487 -0.0000000487
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000494
Total charge density g-space grids: -0.0000000494
Overlap energy of the core charge distribution: 0.00001405235597
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2856.11145486499436
Hartree energy: 4105.29771186099879
Exchange-correlation energy: -928.99746164601174
Total energy: -3800.06236524964106
outer SCF iter = 1 RMS gradient = 0.85E-06 energy = -3800.0623652496
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.062365249641061
MD| ***************************************************************************
MD| Step number 28836
MD| Time [fs] 14418.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.369781 22.799143
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380006236525E+04 -0.380000093519E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00239207 -3794.6908255752 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139101 -3797.7483133890 -3.06E+00
3 OT DIIS 0.15E+00 1.4 0.00054683 -3799.4431691011 -1.69E+00
4 OT DIIS 0.15E+00 1.4 0.00030587 -3799.7888185343 -3.46E-01
5 OT DIIS 0.15E+00 1.4 0.00017698 -3799.9319199818 -1.43E-01
6 OT DIIS 0.15E+00 1.4 0.00009377 -3799.9899053649 -5.80E-02
7 OT DIIS 0.15E+00 1.4 0.00005268 -3800.0054935405 -1.56E-02
8 OT DIIS 0.15E+00 1.4 0.00002798 -3800.0106066590 -5.11E-03
9 OT DIIS 0.15E+00 1.4 0.00001476 -3800.0120696134 -1.46E-03
10 OT DIIS 0.15E+00 1.4 0.00000905 -3800.0124293135 -3.60E-04
11 OT DIIS 0.15E+00 1.4 0.00000487 -3800.0125837705 -1.54E-04
12 OT DIIS 0.15E+00 1.4 0.00000292 -3800.0126254051 -4.16E-05
13 OT DIIS 0.15E+00 1.4 0.00000193 -3800.0126383522 -1.29E-05
14 OT DIIS 0.15E+00 1.4 0.00000118 -3800.0126441945 -5.84E-06
15 OT DIIS 0.15E+00 1.4 0.00000083 -3800.0126460907 -1.90E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001338 -0.0000001338
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001344
Total charge density g-space grids: -0.0000001344
Overlap energy of the core charge distribution: 0.00001286003608
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.71214879946365
Hartree energy: 4107.80957175112417
Exchange-correlation energy: -928.06029511930114
Total energy: -3800.01264609065493
outer SCF iter = 1 RMS gradient = 0.83E-06 energy = -3800.0126460907
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.012646090654926
MD| ***************************************************************************
MD| Step number 28844
MD| Time [fs] 14422.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.743015 22.799261
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001264609E+04 -0.380000093665E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243983 -3794.4889139102 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141537 -3797.6642519904 -3.18E+00
3 OT DIIS 0.15E+00 1.4 0.00056500 -3799.4158260559 -1.75E+00
4 OT DIIS 0.15E+00 1.4 0.00031497 -3799.7860305828 -3.70E-01
5 OT DIIS 0.15E+00 1.4 0.00018097 -3799.9383814150 -1.52E-01
6 OT DIIS 0.15E+00 1.4 0.00009587 -3799.9988464017 -6.05E-02
7 OT DIIS 0.15E+00 1.4 0.00005331 -3800.0152201265 -1.64E-02
8 OT DIIS 0.15E+00 1.4 0.00002772 -3800.0204907962 -5.27E-03
9 OT DIIS 0.15E+00 1.4 0.00001453 -3800.0219269555 -1.44E-03
10 OT DIIS 0.15E+00 1.4 0.00000894 -3800.0222791939 -3.52E-04
11 OT DIIS 0.15E+00 1.4 0.00000496 -3800.0224301459 -1.51E-04
12 OT DIIS 0.15E+00 1.4 0.00000340 -3800.0224688220 -3.87E-05
13 OT DIIS 0.15E+00 1.4 0.00000181 -3800.0224929356 -2.41E-05
14 OT DIIS 0.15E+00 1.4 0.00000124 -3800.0224984705 -5.53E-06
15 OT DIIS 0.15E+00 1.4 0.00000093 -3800.0225009638 -2.49E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000167 -0.0000000167
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000174
Total charge density g-space grids: -0.0000000174
Overlap energy of the core charge distribution: 0.00001183365205
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2856.51576195908729
Hartree energy: 4105.07214125096834
Exchange-correlation energy: -929.13633162550764
Total energy: -3800.02250096377793
outer SCF iter = 1 RMS gradient = 0.93E-06 energy = -3800.0225009638
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.022500963777929
MD| ***************************************************************************
MD| Step number 28852
MD| Time [fs] 14426.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.045838 22.799416
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002250096E+04 -0.380000093934E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00248273 -3794.3937814231 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142797 -3797.6734816939 -3.28E+00
3 OT DIIS 0.15E+00 1.4 0.00056620 -3799.4352494805 -1.76E+00
4 OT DIIS 0.15E+00 1.4 0.00031446 -3799.8043734320 -3.69E-01
5 OT DIIS 0.15E+00 1.4 0.00018737 -3799.9497211404 -1.45E-01
6 OT DIIS 0.15E+00 1.4 0.00009772 -3800.0144762920 -6.48E-02
7 OT DIIS 0.15E+00 1.4 0.00005309 -3800.0314774255 -1.70E-02
8 OT DIIS 0.15E+00 1.4 0.00002770 -3800.0366386788 -5.16E-03
9 OT DIIS 0.15E+00 1.4 0.00001431 -3800.0380639356 -1.43E-03
10 OT DIIS 0.15E+00 1.4 0.00000910 -3800.0383857137 -3.22E-04
11 OT DIIS 0.15E+00 1.4 0.00000512 -3800.0385381382 -1.52E-04
12 OT DIIS 0.15E+00 1.4 0.00000268 -3800.0385914749 -5.33E-05
13 OT DIIS 0.15E+00 1.4 0.00000154 -3800.0386054437 -1.40E-05
14 OT DIIS 0.15E+00 1.4 0.00000109 -3800.0386092099 -3.77E-06
15 OT DIIS 0.15E+00 1.4 0.00000078 -3800.0386113497 -2.14E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000013 -0.0000000013
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00001347165254
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.57228706285787
Hartree energy: 4106.43585077443277
Exchange-correlation energy: -928.57267827666647
Total energy: -3800.03861134970202
outer SCF iter = 1 RMS gradient = 0.78E-06 energy = -3800.0386113497
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.038611349702023
MD| ***************************************************************************
MD| Step number 28860
MD| Time [fs] 14430.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.560401 22.799511
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003861135E+04 -0.380000094403E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00247569 -3794.3291547405 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00144131 -3797.6044206440 -3.28E+00
3 OT DIIS 0.15E+00 1.4 0.00056964 -3799.4279926530 -1.82E+00
4 OT DIIS 0.15E+00 1.4 0.00031688 -3799.8047544402 -3.77E-01
5 OT DIIS 0.15E+00 1.4 0.00018170 -3799.9594319652 -1.55E-01
6 OT DIIS 0.15E+00 1.4 0.00009721 -3800.0200323607 -6.06E-02
7 OT DIIS 0.15E+00 1.4 0.00005410 -3800.0369445521 -1.69E-02
8 OT DIIS 0.15E+00 1.4 0.00002806 -3800.0423875996 -5.44E-03
9 OT DIIS 0.15E+00 1.4 0.00001460 -3800.0438644858 -1.48E-03
10 OT DIIS 0.15E+00 1.4 0.00000905 -3800.0442123981 -3.48E-04
11 OT DIIS 0.15E+00 1.4 0.00000484 -3800.0443678485 -1.55E-04
12 OT DIIS 0.15E+00 1.4 0.00000329 -3800.0444032688 -3.54E-05
13 OT DIIS 0.15E+00 1.4 0.00000166 -3800.0444247236 -2.15E-05
14 OT DIIS 0.15E+00 1.4 0.00000106 -3800.0444291917 -4.47E-06
15 OT DIIS 0.15E+00 1.4 0.00000077 -3800.0444307498 -1.56E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998996 0.0000001004
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000998
Total charge density g-space grids: 0.0000000998
Overlap energy of the core charge distribution: 0.00001377276450
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.23018529095634
Hartree energy: 4107.37802982340691
Exchange-correlation energy: -928.17857525499198
Total energy: -3800.04443074984283
outer SCF iter = 1 RMS gradient = 0.77E-06 energy = -3800.0444307498
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.044430749842832
MD| ***************************************************************************
MD| Step number 28868
MD| Time [fs] 14434.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.953318 22.799654
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004443075E+04 -0.380000094943E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00242867 -3794.6152862648 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140724 -3797.7619098931 -3.15E+00
3 OT DIIS 0.15E+00 1.4 0.00055641 -3799.4889437600 -1.73E+00
4 OT DIIS 0.15E+00 1.4 0.00031411 -3799.8451442746 -3.56E-01
5 OT DIIS 0.15E+00 1.4 0.00018321 -3799.9951352974 -1.50E-01
6 OT DIIS 0.15E+00 1.4 0.00009475 -3800.0580956213 -6.30E-02
7 OT DIIS 0.15E+00 1.4 0.00005176 -3800.0740325405 -1.59E-02
8 OT DIIS 0.15E+00 1.4 0.00002705 -3800.0789058731 -4.87E-03
9 OT DIIS 0.15E+00 1.4 0.00001395 -3800.0802655149 -1.36E-03
10 OT DIIS 0.15E+00 1.4 0.00000885 -3800.0805692630 -3.04E-04
11 OT DIIS 0.15E+00 1.4 0.00000475 -3800.0807168338 -1.48E-04
12 OT DIIS 0.15E+00 1.4 0.00000294 -3800.0807552889 -3.85E-05
13 OT DIIS 0.15E+00 1.4 0.00000179 -3800.0807699190 -1.46E-05
14 OT DIIS 0.15E+00 1.4 0.00000124 -3800.0807744702 -4.55E-06
15 OT DIIS 0.15E+00 1.4 0.00000091 -3800.0807765458 -2.08E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998915 0.0000001085
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001078
Total charge density g-space grids: 0.0000001078
Overlap energy of the core charge distribution: 0.00001311045218
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2857.19159415332479
Hartree energy: 4104.52239984300377
Exchange-correlation energy: -929.32069927062639
Total energy: -3800.08077654582485
outer SCF iter = 1 RMS gradient = 0.91E-06 energy = -3800.0807765458
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.080776545824847
MD| ***************************************************************************
MD| Step number 28876
MD| Time [fs] 14438.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.697776 22.799766
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380008077655E+04 -0.380000095935E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00236741 -3794.8408587236 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137155 -3797.8327215582 -2.99E+00
3 OT DIIS 0.15E+00 1.4 0.00053447 -3799.4718092658 -1.64E+00
4 OT DIIS 0.15E+00 1.4 0.00030208 -3799.8003695717 -3.29E-01
5 OT DIIS 0.15E+00 1.4 0.00017505 -3799.9409193458 -1.41E-01
6 OT DIIS 0.15E+00 1.4 0.00009225 -3799.9978999697 -5.70E-02
7 OT DIIS 0.15E+00 1.4 0.00005191 -3800.0128186279 -1.49E-02
8 OT DIIS 0.15E+00 1.4 0.00002766 -3800.0177336834 -4.92E-03
9 OT DIIS 0.15E+00 1.4 0.00001429 -3800.0191706347 -1.44E-03
10 OT DIIS 0.15E+00 1.4 0.00000892 -3800.0194975260 -3.27E-04
11 OT DIIS 0.15E+00 1.4 0.00000496 -3800.0196433432 -1.46E-04
12 OT DIIS 0.15E+00 1.4 0.00000255 -3800.0196923429 -4.90E-05
13 OT DIIS 0.15E+00 1.4 0.00000163 -3800.0197029555 -1.06E-05
14 OT DIIS 0.15E+00 1.4 0.00000113 -3800.0197067567 -3.80E-06
15 OT DIIS 0.15E+00 1.4 0.00000075 -3800.0197087892 -2.03E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000959 -0.0000000959
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000966
Total charge density g-space grids: -0.0000000966
Overlap energy of the core charge distribution: 0.00001163688452
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2851.78477459227952
Hartree energy: 4108.47417837267858
Exchange-correlation energy: -927.80458900902886
Total energy: -3800.01970878916472
outer SCF iter = 1 RMS gradient = 0.75E-06 energy = -3800.0197087892
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.019708789164724
MD| ***************************************************************************
MD| Step number 28884
MD| Time [fs] 14442.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.903179 22.799903
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001970879E+04 -0.380000096168E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00242658 -3794.5369443328 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141109 -3797.6804525792 -3.14E+00
3 OT DIIS 0.15E+00 1.4 0.00055985 -3799.4264200486 -1.75E+00
4 OT DIIS 0.15E+00 1.4 0.00031553 -3799.7878431475 -3.61E-01
5 OT DIIS 0.15E+00 1.4 0.00017927 -3799.9434701117 -1.56E-01
6 OT DIIS 0.15E+00 1.4 0.00009331 -3800.0037835643 -6.03E-02
7 OT DIIS 0.15E+00 1.4 0.00005217 -3800.0192410045 -1.55E-02
8 OT DIIS 0.15E+00 1.4 0.00002739 -3800.0242816522 -5.04E-03
9 OT DIIS 0.15E+00 1.4 0.00001443 -3800.0256917253 -1.41E-03
10 OT DIIS 0.15E+00 1.4 0.00000837 -3800.0260619537 -3.70E-04
11 OT DIIS 0.15E+00 1.4 0.00000523 -3800.0261795038 -1.18E-04
12 OT DIIS 0.15E+00 1.4 0.00000282 -3800.0262331341 -5.36E-05
13 OT DIIS 0.15E+00 1.4 0.00000165 -3800.0262481241 -1.50E-05
14 OT DIIS 0.15E+00 1.4 0.00000108 -3800.0262530855 -4.96E-06
15 OT DIIS 0.15E+00 1.4 0.00000079 -3800.0262550340 -1.95E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000484 -0.0000000484
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000491
Total charge density g-space grids: -0.0000000491
Overlap energy of the core charge distribution: 0.00001285177265
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.70418622125817
Hartree energy: 4105.64965083029438
Exchange-correlation energy: -928.90602055539432
Total energy: -3800.02625503404670
outer SCF iter = 1 RMS gradient = 0.79E-06 energy = -3800.0262550340
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.026255034046699
MD| ***************************************************************************
MD| Step number 28892
MD| Time [fs] 14446.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.538990 22.799994
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002625503E+04 -0.380000096481E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.4 0.00252309 -3794.1835544237 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00145153 -3797.5709108777 -3.39E+00
3 OT DIIS 0.15E+00 1.4 0.00057563 -3799.3907279047 -1.82E+00
4 OT DIIS 0.15E+00 1.4 0.00032098 -3799.7710540002 -3.80E-01
5 OT DIIS 0.15E+00 1.4 0.00019083 -3799.9228898859 -1.52E-01
6 OT DIIS 0.15E+00 1.4 0.00009976 -3799.9897536531 -6.69E-02
7 OT DIIS 0.15E+00 1.4 0.00005506 -3800.0073073907 -1.76E-02
8 OT DIIS 0.15E+00 1.4 0.00002923 -3800.0128129906 -5.51E-03
9 OT DIIS 0.15E+00 1.4 0.00001547 -3800.0144000436 -1.59E-03
10 OT DIIS 0.15E+00 1.4 0.00000968 -3800.0147909422 -3.91E-04
11 OT DIIS 0.15E+00 1.4 0.00000561 -3800.0149644783 -1.74E-04
12 OT DIIS 0.15E+00 1.4 0.00000308 -3800.0150298312 -6.54E-05
13 OT DIIS 0.15E+00 1.4 0.00000202 -3800.0150475267 -1.77E-05
14 OT DIIS 0.15E+00 1.4 0.00000151 -3800.0150540980 -6.57E-06
15 OT DIIS 0.15E+00 1.4 0.00000108 -3800.0150586520 -4.55E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1779.9999999709 0.0000000291
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000285
Total charge density g-space grids: 0.0000000285
Overlap energy of the core charge distribution: 0.00001396330649
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.29991779923239
Hartree energy: 4105.93683938871072
Exchange-correlation energy: -928.77774542126167
Total energy: -3800.01505865199033
outer SCF iter = 1 RMS gradient = 0.11E-05 energy = -3800.0150586520
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000077 -3800.0150613278 -2.68E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1779.9999999709 0.0000000291
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000285
Total charge density g-space grids: 0.0000000285
Overlap energy of the core charge distribution: 0.00001396330649
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.29889597991587
Hartree energy: 4105.93771482277680
Exchange-correlation energy: -928.77760171186628
Total energy: -3800.01506132784516
outer SCF iter = 2 RMS gradient = 0.77E-06 energy = -3800.0150613278
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.015061327845160
MD| ***************************************************************************
MD| Step number 28900
MD| Time [fs] 14450.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 27.480277 22.800574
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001506133E+04 -0.380000096656E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00248210 -3794.2692778589 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00144039 -3797.5579153337 -3.29E+00
3 OT DIIS 0.15E+00 1.4 0.00056879 -3799.3714240091 -1.81E+00
4 OT DIIS 0.15E+00 1.4 0.00031799 -3799.7455161685 -3.74E-01
5 OT DIIS 0.15E+00 1.4 0.00018399 -3799.8997698728 -1.54E-01
6 OT DIIS 0.15E+00 1.4 0.00009661 -3799.9624667211 -6.27E-02
7 OT DIIS 0.15E+00 1.4 0.00005363 -3799.9790265571 -1.66E-02
8 OT DIIS 0.15E+00 1.4 0.00002818 -3799.9843275420 -5.30E-03
9 OT DIIS 0.15E+00 1.4 0.00001476 -3799.9858239364 -1.50E-03
10 OT DIIS 0.15E+00 1.4 0.00000941 -3799.9861718536 -3.48E-04
11 OT DIIS 0.15E+00 1.4 0.00000511 -3799.9863428474 -1.71E-04
12 OT DIIS 0.15E+00 1.4 0.00000338 -3799.9863857869 -4.29E-05
13 OT DIIS 0.15E+00 1.4 0.00000201 -3799.9864068580 -2.11E-05
14 OT DIIS 0.15E+00 1.4 0.00000138 -3799.9864131653 -6.31E-06
15 OT DIIS 0.15E+00 1.4 0.00000104 -3799.9864158180 -2.65E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000000148 -0.0000000148
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000154
Total charge density g-space grids: -0.0000000154
Overlap energy of the core charge distribution: 0.00001198816773
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.36640292897937
Hartree energy: 4107.32660846129693
Exchange-correlation energy: -928.20535481445893
Total energy: -3799.98641581799302
outer SCF iter = 1 RMS gradient = 0.10E-05 energy = -3799.9864158180
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000072 -3799.9864178628 -2.04E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000000148 -0.0000000148
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000154
Total charge density g-space grids: -0.0000000154
Overlap energy of the core charge distribution: 0.00001198816773
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.36730702394107
Hartree energy: 4107.32588576966464
Exchange-correlation energy: -928.20553826259720
Total energy: -3799.98641786280177
outer SCF iter = 2 RMS gradient = 0.72E-06 energy = -3799.9864178628
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.986417862801773
MD| ***************************************************************************
MD| Step number 28908
MD| Time [fs] 14454.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 28.648107 22.801298
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998641786E+04 -0.380000096476E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00241057 -3794.6191073358 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140258 -3797.7243778991 -3.11E+00
3 OT DIIS 0.15E+00 1.4 0.00055153 -3799.4485225175 -1.72E+00
4 OT DIIS 0.15E+00 1.4 0.00031025 -3799.7993619785 -3.51E-01
5 OT DIIS 0.15E+00 1.4 0.00017785 -3799.9478767431 -1.49E-01
6 OT DIIS 0.15E+00 1.4 0.00009351 -3800.0064200513 -5.85E-02
7 OT DIIS 0.15E+00 1.4 0.00005206 -3800.0218707469 -1.55E-02
8 OT DIIS 0.15E+00 1.4 0.00002732 -3800.0268386949 -4.97E-03
9 OT DIIS 0.15E+00 1.4 0.00001418 -3800.0282345095 -1.40E-03
10 OT DIIS 0.15E+00 1.4 0.00000887 -3800.0285557942 -3.21E-04
11 OT DIIS 0.15E+00 1.4 0.00000468 -3800.0287053556 -1.50E-04
12 OT DIIS 0.15E+00 1.4 0.00000301 -3800.0287402749 -3.49E-05
13 OT DIIS 0.15E+00 1.4 0.00000181 -3800.0287556716 -1.54E-05
14 OT DIIS 0.15E+00 1.4 0.00000117 -3800.0287605815 -4.91E-06
15 OT DIIS 0.15E+00 1.4 0.00000086 -3800.0287623308 -1.75E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999887 0.0000000113
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000107
Total charge density g-space grids: 0.0000000107
Overlap energy of the core charge distribution: 0.00001146023664
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2856.71142410803714
Hartree energy: 4104.89627818889130
Exchange-correlation energy: -929.16239170597555
Total energy: -3800.02876233078814
outer SCF iter = 1 RMS gradient = 0.86E-06 energy = -3800.0287623308
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.028762330788140
MD| ***************************************************************************
MD| Step number 28916
MD| Time [fs] 14458.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.840006 22.801426
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002876233E+04 -0.380000096820E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00237603 -3794.7819104296 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137995 -3797.7980562591 -3.02E+00
3 OT DIIS 0.15E+00 1.4 0.00054100 -3799.4629887552 -1.66E+00
4 OT DIIS 0.15E+00 1.4 0.00030642 -3799.8010711574 -3.38E-01
5 OT DIIS 0.15E+00 1.4 0.00017813 -3799.9456240878 -1.45E-01
6 OT DIIS 0.15E+00 1.4 0.00009369 -3800.0050127031 -5.94E-02
7 OT DIIS 0.15E+00 1.4 0.00005180 -3800.0206107743 -1.56E-02
8 OT DIIS 0.15E+00 1.4 0.00002722 -3800.0255346713 -4.92E-03
9 OT DIIS 0.15E+00 1.4 0.00001395 -3800.0269268036 -1.39E-03
10 OT DIIS 0.15E+00 1.4 0.00000886 -3800.0272306151 -3.04E-04
11 OT DIIS 0.15E+00 1.4 0.00000484 -3800.0273756355 -1.45E-04
12 OT DIIS 0.15E+00 1.4 0.00000259 -3800.0274210605 -4.54E-05
13 OT DIIS 0.15E+00 1.4 0.00000166 -3800.0274320188 -1.10E-05
14 OT DIIS 0.15E+00 1.4 0.00000117 -3800.0274359775 -3.96E-06
15 OT DIIS 0.15E+00 1.4 0.00000083 -3800.0274380541 -2.08E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000175 -0.0000000175
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000181
Total charge density g-space grids: -0.0000000181
Overlap energy of the core charge distribution: 0.00001298484755
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.82935945551799
Hartree energy: 4106.98203219300012
Exchange-correlation energy: -928.36475830553036
Total energy: -3800.02743805414366
outer SCF iter = 1 RMS gradient = 0.83E-06 energy = -3800.0274380541
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.027438054143659
MD| ***************************************************************************
MD| Step number 28924
MD| Time [fs] 14462.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.070427 22.801583
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002743805E+04 -0.380000097147E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00235890 -3794.8443524087 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137257 -3797.8174479225 -2.97E+00
3 OT DIIS 0.15E+00 1.4 0.00054073 -3799.4700560973 -1.65E+00
4 OT DIIS 0.15E+00 1.4 0.00030531 -3799.8078599307 -3.38E-01
5 OT DIIS 0.15E+00 1.4 0.00017534 -3799.9528354798 -1.45E-01
6 OT DIIS 0.15E+00 1.4 0.00009273 -3800.0103603201 -5.75E-02
7 OT DIIS 0.15E+00 1.4 0.00005163 -3800.0257689144 -1.54E-02
8 OT DIIS 0.15E+00 1.4 0.00002700 -3800.0307212892 -4.95E-03
9 OT DIIS 0.15E+00 1.4 0.00001404 -3800.0320959660 -1.37E-03
10 OT DIIS 0.15E+00 1.4 0.00000855 -3800.0324268420 -3.31E-04
11 OT DIIS 0.15E+00 1.4 0.00000475 -3800.0325625380 -1.36E-04
12 OT DIIS 0.15E+00 1.4 0.00000319 -3800.0325982209 -3.57E-05
13 OT DIIS 0.15E+00 1.4 0.00000163 -3800.0326190804 -2.09E-05
14 OT DIIS 0.15E+00 1.4 0.00000110 -3800.0326234444 -4.36E-06
15 OT DIIS 0.15E+00 1.4 0.00000081 -3800.0326253211 -1.88E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998912 0.0000001088
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001081
Total charge density g-space grids: 0.0000001081
Overlap energy of the core charge distribution: 0.00001249434367
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.97299331787144
Hartree energy: 4106.13647221809697
Exchange-correlation energy: -928.66801896939364
Total energy: -3800.03262532105964
outer SCF iter = 1 RMS gradient = 0.81E-06 energy = -3800.0326253211
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.032625321059641
MD| ***************************************************************************
MD| Step number 28932
MD| Time [fs] 14466.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.468428 22.801789
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003262532E+04 -0.380000097537E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00239482 -3794.7292503945 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138448 -3797.7864358314 -3.06E+00
3 OT DIIS 0.15E+00 1.4 0.00054639 -3799.4532616922 -1.67E+00
4 OT DIIS 0.15E+00 1.4 0.00030274 -3799.7982108712 -3.45E-01
5 OT DIIS 0.15E+00 1.4 0.00017588 -3799.9368722351 -1.39E-01
6 OT DIIS 0.15E+00 1.4 0.00009310 -3799.9936333272 -5.68E-02
7 OT DIIS 0.15E+00 1.4 0.00005148 -3800.0090491793 -1.54E-02
8 OT DIIS 0.15E+00 1.4 0.00002691 -3800.0139242345 -4.88E-03
9 OT DIIS 0.15E+00 1.4 0.00001399 -3800.0152800168 -1.36E-03
10 OT DIIS 0.15E+00 1.4 0.00000897 -3800.0155869762 -3.07E-04
11 OT DIIS 0.15E+00 1.4 0.00000499 -3800.0157392859 -1.52E-04
12 OT DIIS 0.15E+00 1.4 0.00000293 -3800.0157868878 -4.76E-05
13 OT DIIS 0.15E+00 1.4 0.00000199 -3800.0158010376 -1.41E-05
14 OT DIIS 0.15E+00 1.4 0.00000137 -3800.0158076666 -6.63E-06
15 OT DIIS 0.15E+00 1.4 0.00000104 -3800.0158104824 -2.82E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1779.9999999897 0.0000000103
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000096
Total charge density g-space grids: 0.0000000096
Overlap energy of the core charge distribution: 0.00001118988647
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.13936189722563
Hartree energy: 4106.03057086344688
Exchange-correlation energy: -928.71167005102211
Total energy: -3800.01581048244225
outer SCF iter = 1 RMS gradient = 0.10E-05 energy = -3800.0158104824
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000072 -3800.0158126830 -2.20E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1779.9999999897 0.0000000103
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000096
Total charge density g-space grids: 0.0000000096
Overlap energy of the core charge distribution: 0.00001118988647
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.13911524189643
Hartree energy: 4106.03077142653819
Exchange-correlation energy: -928.71162615939136
Total energy: -3800.01581268304881
outer SCF iter = 2 RMS gradient = 0.72E-06 energy = -3800.0158126830
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.015812683048807
MD| ***************************************************************************
MD| Step number 28940
MD| Time [fs] 14470.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.442495 22.802114
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001581268E+04 -0.380000097720E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00247377 -3794.3278378896 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142956 -3797.5883428506 -3.26E+00
3 OT DIIS 0.15E+00 1.4 0.00056878 -3799.3665249385 -1.78E+00
4 OT DIIS 0.15E+00 1.4 0.00031863 -3799.7404226259 -3.74E-01
5 OT DIIS 0.15E+00 1.4 0.00018631 -3799.8940884436 -1.54E-01
6 OT DIIS 0.15E+00 1.4 0.00009621 -3799.9592786412 -6.52E-02
7 OT DIIS 0.15E+00 1.4 0.00005282 -3799.9757440656 -1.65E-02
8 OT DIIS 0.15E+00 1.4 0.00002769 -3799.9808689270 -5.12E-03
9 OT DIIS 0.15E+00 1.4 0.00001437 -3799.9823097537 -1.44E-03
10 OT DIIS 0.15E+00 1.4 0.00000922 -3799.9826339913 -3.24E-04
11 OT DIIS 0.15E+00 1.4 0.00000503 -3799.9827967123 -1.63E-04
12 OT DIIS 0.15E+00 1.4 0.00000332 -3799.9828386480 -4.19E-05
13 OT DIIS 0.15E+00 1.4 0.00000191 -3799.9828599764 -2.13E-05
14 OT DIIS 0.15E+00 1.4 0.00000137 -3799.9828653306 -5.35E-06
15 OT DIIS 0.15E+00 1.4 0.00000103 -3799.9828681488 -2.82E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000000409 -0.0000000409
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000415
Total charge density g-space grids: -0.0000000415
Overlap energy of the core charge distribution: 0.00001325453232
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.79141266194301
Hartree energy: 4105.57595938941540
Exchange-correlation energy: -928.87616907273616
Total energy: -3799.98286814882340
outer SCF iter = 1 RMS gradient = 0.10E-05 energy = -3799.9828681488
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000072 -3799.9828702266 -2.08E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000000409 -0.0000000409
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000415
Total charge density g-space grids: -0.0000000415
Overlap energy of the core charge distribution: 0.00001325453232
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.79183226402620
Hartree energy: 4105.57563692490749
Exchange-correlation energy: -928.87626828812699
Total energy: -3799.98287022663953
outer SCF iter = 2 RMS gradient = 0.72E-06 energy = -3799.9828702266
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.982870226639534
MD| ***************************************************************************
MD| Step number 28948
MD| Time [fs] 14474.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.321926 22.802424
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998287023E+04 -0.380000097497E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00249551 -3794.1989190500 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00144833 -3797.5242167574 -3.33E+00
3 OT DIIS 0.15E+00 1.4 0.00056909 -3799.3560631746 -1.83E+00
4 OT DIIS 0.15E+00 1.4 0.00031919 -3799.7286641561 -3.73E-01
5 OT DIIS 0.15E+00 1.4 0.00018579 -3799.8830464203 -1.54E-01
6 OT DIIS 0.15E+00 1.4 0.00009782 -3799.9467814962 -6.37E-02
7 OT DIIS 0.15E+00 1.4 0.00005476 -3799.9636955582 -1.69E-02
8 OT DIIS 0.15E+00 1.4 0.00002879 -3799.9692409009 -5.55E-03
9 OT DIIS 0.15E+00 1.4 0.00001489 -3799.9708091889 -1.57E-03
10 OT DIIS 0.15E+00 1.4 0.00000946 -3799.9711582802 -3.49E-04
11 OT DIIS 0.15E+00 1.4 0.00000512 -3799.9713269752 -1.69E-04
12 OT DIIS 0.15E+00 1.4 0.00000294 -3799.9713754108 -4.84E-05
13 OT DIIS 0.15E+00 1.4 0.00000190 -3799.9713890082 -1.36E-05
14 OT DIIS 0.15E+00 1.4 0.00000124 -3799.9713943921 -5.38E-06
15 OT DIIS 0.15E+00 1.4 0.00000089 -3799.9713963958 -2.00E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999064 0.0000000936
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000930
Total charge density g-space grids: 0.0000000930
Overlap energy of the core charge distribution: 0.00001369581495
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.30316878433950
Hartree energy: 4106.66547777944925
Exchange-correlation energy: -928.46597227345876
Total energy: -3799.97139639583293
outer SCF iter = 1 RMS gradient = 0.89E-06 energy = -3799.9713963958
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.971396395832926
MD| ***************************************************************************
MD| Step number 28956
MD| Time [fs] 14478.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.215986 22.802598
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997139640E+04 -0.380000097133E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00246935 -3794.3075556491 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00143802 -3797.5676291501 -3.26E+00
3 OT DIIS 0.15E+00 1.4 0.00056301 -3799.3812390398 -1.81E+00
4 OT DIIS 0.15E+00 1.4 0.00031752 -3799.7450700799 -3.64E-01
5 OT DIIS 0.15E+00 1.4 0.00018368 -3799.8983983469 -1.53E-01
6 OT DIIS 0.15E+00 1.4 0.00009569 -3799.9608500862 -6.25E-02
7 OT DIIS 0.15E+00 1.4 0.00005296 -3799.9769794085 -1.61E-02
8 OT DIIS 0.15E+00 1.4 0.00002777 -3799.9821023197 -5.12E-03
9 OT DIIS 0.15E+00 1.4 0.00001437 -3799.9835493858 -1.45E-03
10 OT DIIS 0.15E+00 1.4 0.00000905 -3799.9838775906 -3.28E-04
11 OT DIIS 0.15E+00 1.4 0.00000480 -3799.9840334019 -1.56E-04
12 OT DIIS 0.15E+00 1.4 0.00000316 -3799.9840696729 -3.63E-05
13 OT DIIS 0.15E+00 2.8 0.00000175 -3799.9840879667 -1.83E-05
14 OT DIIS 0.15E+00 2.6 0.00000115 -3799.9840925380 -4.57E-06
15 OT DIIS 0.15E+00 1.4 0.00000085 -3799.9840942432 -1.71E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998433 0.0000001567
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001560
Total charge density g-space grids: 0.0000001560
Overlap energy of the core charge distribution: 0.00001441585825
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.76078578961551
Hartree energy: 4105.63996935870455
Exchange-correlation energy: -928.91077942540574
Total energy: -3799.98409424320562
outer SCF iter = 1 RMS gradient = 0.85E-06 energy = -3799.9840942432
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.984094243205618
MD| ***************************************************************************
MD| Step number 28964
MD| Time [fs] 14482.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 27.445172 22.803169
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998409424E+04 -0.380000096926E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243199 -3794.5342044458 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141124 -3797.6922859493 -3.16E+00
3 OT DIIS 0.15E+00 1.4 0.00055333 -3799.4306330486 -1.74E+00
4 OT DIIS 0.15E+00 1.4 0.00031282 -3799.7816812567 -3.51E-01
5 OT DIIS 0.15E+00 1.4 0.00018128 -3799.9312171570 -1.50E-01
6 OT DIIS 0.15E+00 1.4 0.00009485 -3799.9920820436 -6.09E-02
7 OT DIIS 0.15E+00 1.4 0.00005286 -3800.0078893399 -1.58E-02
8 OT DIIS 0.15E+00 1.4 0.00002798 -3800.0129615268 -5.07E-03
9 OT DIIS 0.15E+00 1.4 0.00001472 -3800.0144167150 -1.46E-03
10 OT DIIS 0.15E+00 1.4 0.00000924 -3800.0147659422 -3.49E-04
11 OT DIIS 0.15E+00 1.4 0.00000507 -3800.0149276691 -1.62E-04
12 OT DIIS 0.15E+00 1.4 0.00000297 -3800.0149757225 -4.81E-05
13 OT DIIS 0.15E+00 1.4 0.00000202 -3800.0149893881 -1.37E-05
14 OT DIIS 0.15E+00 1.4 0.00000134 -3800.0149961538 -6.77E-06
15 OT DIIS 0.15E+00 1.4 0.00000098 -3800.0149988838 -2.73E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999279 0.0000000721
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000715
Total charge density g-space grids: 0.0000000715
Overlap energy of the core charge distribution: 0.00001246829719
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.59600464171490
Hartree energy: 4106.45153002600273
Exchange-correlation energy: -928.58846163782960
Total energy: -3800.01499888379294
outer SCF iter = 1 RMS gradient = 0.98E-06 energy = -3800.0149988838
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.014998883792941
MD| ***************************************************************************
MD| Step number 28972
MD| Time [fs] 14486.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.813379 22.803293
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001499888E+04 -0.380000097098E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00237002 -3794.7674440999 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137724 -3797.7670127219 -3.00E+00
3 OT DIIS 0.15E+00 1.4 0.00054437 -3799.4272849599 -1.66E+00
4 OT DIIS 0.15E+00 1.4 0.00030583 -3799.7689104573 -3.42E-01
5 OT DIIS 0.15E+00 1.4 0.00017738 -3799.9113734622 -1.42E-01
6 OT DIIS 0.15E+00 1.4 0.00009398 -3799.9694803219 -5.81E-02
7 OT DIIS 0.15E+00 1.4 0.00005246 -3799.9852039799 -1.57E-02
8 OT DIIS 0.15E+00 1.4 0.00002760 -3799.9902914456 -5.09E-03
9 OT DIIS 0.15E+00 1.4 0.00001447 -3799.9917246619 -1.43E-03
10 OT DIIS 0.15E+00 1.4 0.00000903 -3799.9920651080 -3.40E-04
11 OT DIIS 0.15E+00 1.4 0.00000483 -3799.9922219251 -1.57E-04
12 OT DIIS 0.15E+00 1.4 0.00000325 -3799.9922580936 -3.62E-05
13 OT DIIS 0.15E+00 1.4 0.00000188 -3799.9922778508 -1.98E-05
14 OT DIIS 0.15E+00 1.4 0.00000125 -3799.9922834927 -5.64E-06
15 OT DIIS 0.15E+00 1.4 0.00000094 -3799.9922856765 -2.18E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999106 0.0000000894
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000888
Total charge density g-space grids: 0.0000000888
Overlap energy of the core charge distribution: 0.00001251934717
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.69476470038580
Hartree energy: 4107.10900186218532
Exchange-correlation energy: -928.32198037648936
Total energy: -3799.99228567654973
outer SCF iter = 1 RMS gradient = 0.94E-06 energy = -3799.9922856765
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.992285676549727
MD| ***************************************************************************
MD| Step number 28980
MD| Time [fs] 14490.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.509566 22.803379
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999228568E+04 -0.380000096991E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00236460 -3794.7936779239 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00136741 -3797.7739208887 -2.98E+00
3 OT DIIS 0.15E+00 1.4 0.00054372 -3799.4016724562 -1.63E+00
4 OT DIIS 0.15E+00 1.4 0.00030419 -3799.7439301901 -3.42E-01
5 OT DIIS 0.15E+00 1.4 0.00017720 -3799.8843667470 -1.40E-01
6 OT DIIS 0.15E+00 1.4 0.00009256 -3799.9427924714 -5.84E-02
7 OT DIIS 0.15E+00 1.4 0.00005106 -3799.9579602183 -1.52E-02
8 OT DIIS 0.15E+00 1.4 0.00002680 -3799.9627264751 -4.77E-03
9 OT DIIS 0.15E+00 1.4 0.00001390 -3799.9640654768 -1.34E-03
10 OT DIIS 0.15E+00 1.4 0.00000876 -3799.9643706978 -3.05E-04
11 OT DIIS 0.15E+00 1.4 0.00000474 -3799.9645142320 -1.44E-04
12 OT DIIS 0.15E+00 1.4 0.00000278 -3799.9645544924 -4.03E-05
13 OT DIIS 0.15E+00 1.4 0.00000174 -3799.9645669056 -1.24E-05
14 OT DIIS 0.15E+00 1.4 0.00000115 -3799.9645712166 -4.31E-06
15 OT DIIS 0.15E+00 1.4 0.00000081 -3799.9645729257 -1.71E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998749 0.0000001251
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001245
Total charge density g-space grids: 0.0000001245
Overlap energy of the core charge distribution: 0.00001559007212
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2856.92772446264007
Hartree energy: 4104.80062709537196
Exchange-correlation energy: -929.21885569185611
Total energy: -3799.96457292574996
outer SCF iter = 1 RMS gradient = 0.81E-06 energy = -3799.9645729257
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.964572925749962
MD| ***************************************************************************
MD| Step number 28988
MD| Time [fs] 14494.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.444264 22.803458
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379996457293E+04 -0.380000096545E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00242901 -3794.5245131621 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140638 -3797.6724093575 -3.15E+00
3 OT DIIS 0.15E+00 1.4 0.00055374 -3799.3956007060 -1.72E+00
4 OT DIIS 0.15E+00 1.4 0.00030925 -3799.7505863812 -3.55E-01
5 OT DIIS 0.15E+00 1.4 0.00018084 -3799.8954924560 -1.45E-01
6 OT DIIS 0.15E+00 1.4 0.00009518 -3799.9560977392 -6.06E-02
7 OT DIIS 0.15E+00 1.4 0.00005243 -3799.9722207636 -1.61E-02
8 OT DIIS 0.15E+00 1.4 0.00002742 -3799.9772841546 -5.06E-03
9 OT DIIS 0.15E+00 1.4 0.00001408 -3799.9786964822 -1.41E-03
10 OT DIIS 0.15E+00 1.4 0.00000897 -3799.9790056270 -3.09E-04
11 OT DIIS 0.15E+00 1.4 0.00000491 -3799.9791553991 -1.50E-04
12 OT DIIS 0.15E+00 1.4 0.00000263 -3799.9792020724 -4.67E-05
13 OT DIIS 0.15E+00 1.4 0.00000165 -3799.9792134530 -1.14E-05
14 OT DIIS 0.15E+00 1.4 0.00000114 -3799.9792173112 -3.86E-06
15 OT DIIS 0.15E+00 1.4 0.00000080 -3799.9792191635 -1.85E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000589 -0.0000000589
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000595
Total charge density g-space grids: -0.0000000595
Overlap energy of the core charge distribution: 0.00001239165049
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.49254844191410
Hartree energy: 4107.25334554743040
Exchange-correlation energy: -928.25104116256114
Total energy: -3799.97921916354380
outer SCF iter = 1 RMS gradient = 0.80E-06 energy = -3799.9792191635
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.979219163543803
MD| ***************************************************************************
MD| Step number 28996
MD| Time [fs] 14498.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.286894 22.803517
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997921916E+04 -0.380000096279E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00247331 -3794.2923013004 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00143924 -3797.5603925690 -3.27E+00
3 OT DIIS 0.15E+00 1.4 0.00056884 -3799.3780197559 -1.82E+00
4 OT DIIS 0.15E+00 1.4 0.00031826 -3799.7526850751 -3.75E-01
5 OT DIIS 0.15E+00 1.4 0.00018255 -3799.9087067903 -1.56E-01
6 OT DIIS 0.15E+00 1.4 0.00009520 -3799.9708852927 -6.22E-02
7 OT DIIS 0.15E+00 1.4 0.00005242 -3799.9870408855 -1.62E-02
8 OT DIIS 0.15E+00 1.4 0.00002745 -3799.9921009678 -5.06E-03
9 OT DIIS 0.15E+00 1.4 0.00001438 -3799.9935132951 -1.41E-03
10 OT DIIS 0.15E+00 1.4 0.00000810 -3799.9938889455 -3.76E-04
11 OT DIIS 0.15E+00 1.4 0.00000490 -3799.9940006169 -1.12E-04
12 OT DIIS 0.15E+00 1.4 0.00000296 -3799.9940436546 -4.30E-05
13 OT DIIS 0.15E+00 1.4 0.00000157 -3799.9940606945 -1.70E-05
14 OT DIIS 0.15E+00 1.4 0.00000102 -3799.9940646708 -3.98E-06
15 OT DIIS 0.15E+00 1.4 0.00000074 -3799.9940662080 -1.54E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001263 -0.0000001263
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001270
Total charge density g-space grids: -0.0000001270
Overlap energy of the core charge distribution: 0.00001376279233
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.64181025188782
Hartree energy: 4105.70403585484746
Exchange-correlation energy: -928.86584169554953
Total energy: -3799.99406620800073
outer SCF iter = 1 RMS gradient = 0.74E-06 energy = -3799.9940662080
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.994066208000731
MD| ***************************************************************************
MD| Step number 29004
MD| Time [fs] 14502.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.638565 22.803619
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999406621E+04 -0.380000096195E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00247026 -3794.4053618290 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142589 -3797.6568997182 -3.25E+00
3 OT DIIS 0.15E+00 1.4 0.00056271 -3799.4198855864 -1.76E+00
4 OT DIIS 0.15E+00 1.4 0.00031292 -3799.7837977865 -3.64E-01
5 OT DIIS 0.15E+00 1.4 0.00018505 -3799.9283005691 -1.45E-01
6 OT DIIS 0.15E+00 1.4 0.00009759 -3799.9907657795 -6.25E-02
7 OT DIIS 0.15E+00 1.4 0.00005349 -3800.0076997871 -1.69E-02
8 OT DIIS 0.15E+00 1.4 0.00002780 -3800.0129754780 -5.28E-03
9 OT DIIS 0.15E+00 1.4 0.00001429 -3800.0144267117 -1.45E-03
10 OT DIIS 0.15E+00 1.4 0.00000914 -3800.0147441611 -3.17E-04
11 OT DIIS 0.15E+00 1.4 0.00000504 -3800.0148993698 -1.55E-04
12 OT DIIS 0.15E+00 1.4 0.00000263 -3800.0149502375 -5.09E-05
13 OT DIIS 0.15E+00 1.4 0.00000160 -3800.0149622058 -1.20E-05
14 OT DIIS 0.15E+00 1.4 0.00000111 -3800.0149658730 -3.67E-06
15 OT DIIS 0.15E+00 1.4 0.00000078 -3800.0149676547 -1.78E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001871 -0.0000001871
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001877
Total charge density g-space grids: -0.0000001877
Overlap energy of the core charge distribution: 0.00001445099843
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.37199266183052
Hartree energy: 4105.88826700744812
Exchange-correlation energy: -928.80115739304733
Total energy: -3800.01496765474894
outer SCF iter = 1 RMS gradient = 0.78E-06 energy = -3800.0149676547
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.014967654748943
MD| ***************************************************************************
MD| Step number 29012
MD| Time [fs] 14506.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.693087 22.803728
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001496765E+04 -0.380000096366E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00242716 -3794.5814616133 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140308 -3797.7210285344 -3.14E+00
3 OT DIIS 0.15E+00 1.4 0.00055478 -3799.4329616617 -1.71E+00
4 OT DIIS 0.15E+00 1.4 0.00031195 -3799.7855655748 -3.53E-01
5 OT DIIS 0.15E+00 1.4 0.00018443 -3799.9305163831 -1.45E-01
6 OT DIIS 0.15E+00 1.4 0.00009625 -3799.9938824715 -6.34E-02
7 OT DIIS 0.15E+00 1.4 0.00005280 -3800.0104842270 -1.66E-02
8 OT DIIS 0.15E+00 1.4 0.00002766 -3800.0156170591 -5.13E-03
9 OT DIIS 0.15E+00 1.4 0.00001444 -3800.0170477211 -1.43E-03
10 OT DIIS 0.15E+00 1.4 0.00000905 -3800.0173827694 -3.35E-04
11 OT DIIS 0.15E+00 1.4 0.00000484 -3800.0175386724 -1.56E-04
12 OT DIIS 0.15E+00 1.4 0.00000314 -3800.0175766163 -3.79E-05
13 OT DIIS 0.15E+00 1.4 0.00000174 -3800.0175947404 -1.81E-05
14 OT DIIS 0.15E+00 1.4 0.00000118 -3800.0175989975 -4.26E-06
15 OT DIIS 0.15E+00 1.4 0.00000085 -3800.0176008254 -1.83E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000002479 -0.0000002479
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000002485
Total charge density g-space grids: -0.0000002485
Overlap energy of the core charge distribution: 0.00001238302628
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.99431284308321
Hartree energy: 4106.86208795168204
Exchange-correlation energy: -928.39992962118663
Total energy: -3800.01760082537294
outer SCF iter = 1 RMS gradient = 0.85E-06 energy = -3800.0176008254
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.017600825372938
MD| ***************************************************************************
MD| Step number 29020
MD| Time [fs] 14510.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.483296 22.803811
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001760083E+04 -0.380000096569E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00240231 -3794.6620691687 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138978 -3797.7385101223 -3.08E+00
3 OT DIIS 0.15E+00 1.4 0.00054893 -3799.4188645371 -1.68E+00
4 OT DIIS 0.15E+00 1.4 0.00030712 -3799.7643690169 -3.46E-01
5 OT DIIS 0.15E+00 1.4 0.00017914 -3799.9066311229 -1.42E-01
6 OT DIIS 0.15E+00 1.4 0.00009506 -3799.9656038105 -5.90E-02
7 OT DIIS 0.15E+00 1.4 0.00005288 -3799.9816894377 -1.61E-02
8 OT DIIS 0.15E+00 1.4 0.00002773 -3799.9868341817 -5.14E-03
9 OT DIIS 0.15E+00 1.4 0.00001447 -3799.9882724083 -1.44E-03
10 OT DIIS 0.15E+00 1.4 0.00000912 -3799.9886064253 -3.34E-04
11 OT DIIS 0.15E+00 1.4 0.00000493 -3799.9887643123 -1.58E-04
12 OT DIIS 0.15E+00 1.4 0.00000306 -3799.9888066032 -4.23E-05
13 OT DIIS 0.15E+00 1.4 0.00000199 -3799.9888218989 -1.53E-05
14 OT DIIS 0.15E+00 1.4 0.00000129 -3799.9888284134 -6.51E-06
15 OT DIIS 0.15E+00 1.4 0.00000097 -3799.9888306594 -2.25E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000627 -0.0000000627
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000633
Total charge density g-space grids: -0.0000000633
Overlap energy of the core charge distribution: 0.00001253800476
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.83448673676230
Hartree energy: 4105.56541249853035
Exchange-correlation energy: -928.91465805073653
Total energy: -3799.98883065941754
outer SCF iter = 1 RMS gradient = 0.97E-06 energy = -3799.9888306594
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.988830659417545
MD| ***************************************************************************
MD| Step number 29028
MD| Time [fs] 14514.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.577217 22.803905
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998883066E+04 -0.380000096421E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00242667 -3794.5835887280 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139904 -3797.7190500240 -3.14E+00
3 OT DIIS 0.15E+00 1.4 0.00055144 -3799.4152651280 -1.70E+00
4 OT DIIS 0.15E+00 1.4 0.00031005 -3799.7631077333 -3.48E-01
5 OT DIIS 0.15E+00 1.4 0.00018217 -3799.9072008155 -1.44E-01
6 OT DIIS 0.15E+00 1.4 0.00009433 -3799.9690557423 -6.19E-02
7 OT DIIS 0.15E+00 1.4 0.00005229 -3799.9847170998 -1.57E-02
8 OT DIIS 0.15E+00 1.4 0.00002781 -3799.9896729860 -4.96E-03
9 OT DIIS 0.15E+00 1.4 0.00001455 -3799.9911121431 -1.44E-03
10 OT DIIS 0.15E+00 1.4 0.00000900 -3799.9914559875 -3.44E-04
11 OT DIIS 0.15E+00 1.4 0.00000487 -3799.9916081281 -1.52E-04
12 OT DIIS 0.15E+00 1.4 0.00000295 -3799.9916495708 -4.14E-05
13 OT DIIS 0.15E+00 1.4 0.00000188 -3799.9916634592 -1.39E-05
14 OT DIIS 0.15E+00 1.4 0.00000123 -3799.9916687018 -5.24E-06
15 OT DIIS 0.15E+00 1.4 0.00000087 -3799.9916708294 -2.13E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999161 0.0000000839
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000833
Total charge density g-space grids: 0.0000000833
Overlap energy of the core charge distribution: 0.00001119608513
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.57193085743802
Hartree energy: 4106.47595537426696
Exchange-correlation energy: -928.56548387518512
Total energy: -3799.99167082937311
outer SCF iter = 1 RMS gradient = 0.87E-06 energy = -3799.9916708294
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.991670829373106
MD| ***************************************************************************
MD| Step number 29036
MD| Time [fs] 14518.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.508152 22.804113
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999167083E+04 -0.380000096308E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00244685 -3794.4440130878 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141736 -3797.6377378124 -3.19E+00
3 OT DIIS 0.15E+00 1.4 0.00055806 -3799.3885370668 -1.75E+00
4 OT DIIS 0.15E+00 1.4 0.00031254 -3799.7460691371 -3.58E-01
5 OT DIIS 0.15E+00 1.4 0.00018271 -3799.8931230357 -1.47E-01
6 OT DIIS 0.15E+00 1.4 0.00009506 -3799.9551198741 -6.20E-02
7 OT DIIS 0.15E+00 1.4 0.00005225 -3799.9711454109 -1.60E-02
8 OT DIIS 0.15E+00 1.4 0.00002751 -3799.9761027805 -4.96E-03
9 OT DIIS 0.15E+00 1.4 0.00001438 -3799.9775076922 -1.40E-03
10 OT DIIS 0.15E+00 1.4 0.00000900 -3799.9778385907 -3.31E-04
11 OT DIIS 0.15E+00 1.4 0.00000483 -3799.9779919901 -1.53E-04
12 OT DIIS 0.15E+00 1.4 0.00000307 -3799.9780304992 -3.85E-05
13 OT DIIS 0.15E+00 1.4 0.00000185 -3799.9780465350 -1.60E-05
14 OT DIIS 0.15E+00 1.5 0.00000122 -3799.9780515521 -5.02E-06
15 OT DIIS 0.15E+00 1.4 0.00000089 -3799.9780534853 -1.93E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999510 0.0000000490
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000484
Total charge density g-space grids: 0.0000000484
Overlap energy of the core charge distribution: 0.00001227426840
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.99270405765583
Hartree energy: 4106.18542374520712
Exchange-correlation energy: -928.68210918045088
Total energy: -3799.97805348529846
outer SCF iter = 1 RMS gradient = 0.89E-06 energy = -3799.9780534853
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.978053485298460
MD| ***************************************************************************
MD| Step number 29044
MD| Time [fs] 14522.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.938515 22.804372
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997805349E+04 -0.380000096029E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00244726 -3794.4157901683 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141964 -3797.6128268037 -3.20E+00
3 OT DIIS 0.15E+00 1.4 0.00056065 -3799.3712868335 -1.76E+00
4 OT DIIS 0.15E+00 1.4 0.00031138 -3799.7339696326 -3.63E-01
5 OT DIIS 0.15E+00 1.4 0.00018291 -3799.8786594443 -1.45E-01
6 OT DIIS 0.15E+00 1.4 0.00009684 -3799.9398039777 -6.11E-02
7 OT DIIS 0.15E+00 1.4 0.00005330 -3799.9565328321 -1.67E-02
8 OT DIIS 0.15E+00 1.4 0.00002796 -3799.9617399992 -5.21E-03
9 OT DIIS 0.15E+00 1.4 0.00001476 -3799.9631944079 -1.45E-03
10 OT DIIS 0.15E+00 1.4 0.00000933 -3799.9635437661 -3.49E-04
11 OT DIIS 0.15E+00 1.4 0.00000518 -3799.9637090190 -1.65E-04
12 OT DIIS 0.15E+00 1.4 0.00000303 -3799.9637600559 -5.10E-05
13 OT DIIS 0.15E+00 1.4 0.00000205 -3799.9637749839 -1.49E-05
14 OT DIIS 0.15E+00 1.4 0.00000136 -3799.9637821608 -7.18E-06
15 OT DIIS 0.15E+00 1.4 0.00000102 -3799.9637848760 -2.72E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000000304 -0.0000000304
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000311
Total charge density g-space grids: -0.0000000311
Overlap energy of the core charge distribution: 0.00001292169866
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.52608463609340
Hartree energy: 4106.54765006422167
Exchange-correlation energy: -928.56344811602810
Total energy: -3799.96378487599259
outer SCF iter = 1 RMS gradient = 0.10E-05 energy = -3799.9637848760
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.2 0.00000070 -3799.9637869200 -2.04E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000000304 -0.0000000304
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000311
Total charge density g-space grids: -0.0000000311
Overlap energy of the core charge distribution: 0.00001292169866
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.52618953468618
Hartree energy: 4106.54757475699898
Exchange-correlation energy: -928.56347975141762
Total energy: -3799.96378692001144
outer SCF iter = 2 RMS gradient = 0.70E-06 energy = -3799.9637869200
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.963786920011444
MD| ***************************************************************************
MD| Step number 29052
MD| Time [fs] 14526.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.491950 22.804699
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379996378692E+04 -0.380000095577E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00241973 -3794.6129298100 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139383 -3797.7286957480 -3.12E+00
3 OT DIIS 0.15E+00 1.4 0.00055232 -3799.4104192742 -1.68E+00
4 OT DIIS 0.15E+00 1.4 0.00030947 -3799.7583205330 -3.48E-01
5 OT DIIS 0.15E+00 1.4 0.00018576 -3799.8975966470 -1.39E-01
6 OT DIIS 0.15E+00 1.4 0.00009624 -3799.9617018302 -6.41E-02
7 OT DIIS 0.15E+00 1.4 0.00005214 -3799.9783141434 -1.66E-02
8 OT DIIS 0.15E+00 1.4 0.00002716 -3799.9832961071 -4.98E-03
9 OT DIIS 0.15E+00 1.4 0.00001414 -3799.9846702055 -1.37E-03
10 OT DIIS 0.15E+00 1.4 0.00000895 -3799.9849870954 -3.17E-04
11 OT DIIS 0.15E+00 1.4 0.00000486 -3799.9851390175 -1.52E-04
12 OT DIIS 0.15E+00 1.4 0.00000308 -3799.9851792532 -4.02E-05
13 OT DIIS 0.15E+00 1.4 0.00000178 -3799.9851968893 -1.76E-05
14 OT DIIS 0.15E+00 1.4 0.00000126 -3799.9852014728 -4.58E-06
15 OT DIIS 0.15E+00 1.4 0.00000093 -3799.9852037310 -2.26E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000426 -0.0000000426
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000432
Total charge density g-space grids: -0.0000000432
Overlap energy of the core charge distribution: 0.00001121827692
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.32834767387794
Hartree energy: 4105.94261547867154
Exchange-correlation energy: -928.78209371984030
Total energy: -3799.98520373099200
outer SCF iter = 1 RMS gradient = 0.93E-06 energy = -3799.9852037310
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.985203730991998
MD| ***************************************************************************
MD| Step number 29060
MD| Time [fs] 14530.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.411535 22.804773
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998520373E+04 -0.380000095386E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00241157 -3794.6214462654 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139525 -3797.7227827537 -3.10E+00
3 OT DIIS 0.15E+00 1.4 0.00054939 -3799.4157275483 -1.69E+00
4 OT DIIS 0.15E+00 1.4 0.00030739 -3799.7615089724 -3.46E-01
5 OT DIIS 0.15E+00 1.4 0.00018311 -3799.9005579151 -1.39E-01
6 OT DIIS 0.15E+00 1.4 0.00009702 -3799.9621616915 -6.16E-02
7 OT DIIS 0.15E+00 1.4 0.00005324 -3799.9790720730 -1.69E-02
8 OT DIIS 0.15E+00 1.4 0.00002764 -3799.9843291867 -5.26E-03
9 OT DIIS 0.15E+00 1.4 0.00001436 -3799.9857597932 -1.43E-03
10 OT DIIS 0.15E+00 1.4 0.00000911 -3799.9860849418 -3.25E-04
11 OT DIIS 0.15E+00 1.4 0.00000495 -3799.9862414683 -1.57E-04
12 OT DIIS 0.15E+00 1.4 0.00000285 -3799.9862869314 -4.55E-05
13 OT DIIS 0.15E+00 1.4 0.00000180 -3799.9863002993 -1.34E-05
14 OT DIIS 0.15E+00 1.4 0.00000119 -3799.9863050742 -4.77E-06
15 OT DIIS 0.15E+00 1.4 0.00000088 -3799.9863069152 -1.84E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999651 0.0000000349
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000343
Total charge density g-space grids: 0.0000000343
Overlap energy of the core charge distribution: 0.00001181679468
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.19665111235236
Hartree energy: 4106.74807320485979
Exchange-correlation energy: -928.45695866719211
Total energy: -3799.98630691516337
outer SCF iter = 1 RMS gradient = 0.88E-06 energy = -3799.9863069152
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.986306915163368
MD| ***************************************************************************
MD| Step number 29068
MD| Time [fs] 14534.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.479261 22.804855
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998630692E+04 -0.380000095208E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00242920 -3794.5599407156 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140514 -3797.7053117567 -3.15E+00
3 OT DIIS 0.15E+00 1.4 0.00055728 -3799.4239099912 -1.72E+00
4 OT DIIS 0.15E+00 1.4 0.00031242 -3799.7818733652 -3.58E-01
5 OT DIIS 0.15E+00 1.4 0.00018234 -3799.9298829071 -1.48E-01
6 OT DIIS 0.15E+00 1.4 0.00009535 -3799.9919102298 -6.20E-02
7 OT DIIS 0.15E+00 1.4 0.00005269 -3800.0081020144 -1.62E-02
8 OT DIIS 0.15E+00 1.4 0.00002756 -3800.0132148289 -5.11E-03
9 OT DIIS 0.15E+00 1.4 0.00001430 -3800.0146382625 -1.42E-03
10 OT DIIS 0.15E+00 1.4 0.00000905 -3800.0149617105 -3.23E-04
11 OT DIIS 0.15E+00 1.4 0.00000487 -3800.0151176460 -1.56E-04
12 OT DIIS 0.15E+00 1.4 0.00000313 -3800.0151568422 -3.92E-05
13 OT DIIS 0.15E+00 1.4 0.00000184 -3800.0151741675 -1.73E-05
14 OT DIIS 0.15E+00 1.4 0.00000124 -3800.0151791624 -4.99E-06
15 OT DIIS 0.15E+00 1.4 0.00000092 -3800.0151811799 -2.02E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999367 0.0000000633
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000626
Total charge density g-space grids: 0.0000000626
Overlap energy of the core charge distribution: 0.00001387773490
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.78047658002833
Hartree energy: 4106.31298592680196
Exchange-correlation energy: -928.63457318253290
Total energy: -3800.01518117994692
outer SCF iter = 1 RMS gradient = 0.92E-06 energy = -3800.0151811799
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.015181179946921
MD| ***************************************************************************
MD| Step number 29076
MD| Time [fs] 14538.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.739951 22.804968
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001518118E+04 -0.380000095381E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243967 -3794.5685875130 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140659 -3797.7390968599 -3.17E+00
3 OT DIIS 0.15E+00 1.4 0.00055354 -3799.4521953693 -1.71E+00
4 OT DIIS 0.15E+00 1.4 0.00030966 -3799.8024446294 -3.50E-01
5 OT DIIS 0.15E+00 1.4 0.00018617 -3799.9418388279 -1.39E-01
6 OT DIIS 0.15E+00 1.4 0.00009565 -3800.0062010077 -6.44E-02
7 OT DIIS 0.15E+00 1.4 0.00005178 -3800.0224039709 -1.62E-02
8 OT DIIS 0.15E+00 1.4 0.00002715 -3800.0272563872 -4.85E-03
9 OT DIIS 0.15E+00 1.4 0.00001402 -3800.0286197863 -1.36E-03
10 OT DIIS 0.15E+00 1.4 0.00000884 -3800.0289300273 -3.10E-04
11 OT DIIS 0.15E+00 1.4 0.00000492 -3800.0290732624 -1.43E-04
12 OT DIIS 0.15E+00 1.4 0.00000255 -3800.0291215680 -4.83E-05
13 OT DIIS 0.15E+00 1.4 0.00000143 -3800.0291335413 -1.20E-05
14 OT DIIS 0.15E+00 1.4 0.00000097 -3800.0291365675 -3.03E-06
*** SCF run converged in 14 steps ***
Electronic density on regular grids: -1779.9999999971 0.0000000029
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000023
Total charge density g-space grids: 0.0000000023
Overlap energy of the core charge distribution: 0.00001301298072
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.30700420745779
Hartree energy: 4105.92333171298378
Exchange-correlation energy: -928.78540111894540
Total energy: -3800.02913656750115
outer SCF iter = 1 RMS gradient = 0.97E-06 energy = -3800.0291365675
outer SCF loop converged in 1 iterations or 14 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.029136567501155
MD| ***************************************************************************
MD| Step number 29084
MD| Time [fs] 14542.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 22.019367 22.804873
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002913657E+04 -0.380000095722E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00241356 -3794.5971010852 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140446 -3797.7106363714 -3.11E+00
3 OT DIIS 0.15E+00 1.4 0.00055073 -3799.4394809931 -1.73E+00
4 OT DIIS 0.15E+00 1.4 0.00030729 -3799.7899425280 -3.50E-01
5 OT DIIS 0.15E+00 1.4 0.00017674 -3799.9347159327 -1.45E-01
6 OT DIIS 0.15E+00 1.4 0.00009323 -3799.9922593224 -5.75E-02
7 OT DIIS 0.15E+00 1.4 0.00005131 -3800.0077217297 -1.55E-02
8 OT DIIS 0.15E+00 1.4 0.00002675 -3800.0125315178 -4.81E-03
9 OT DIIS 0.15E+00 1.4 0.00001398 -3800.0138585999 -1.33E-03
10 OT DIIS 0.15E+00 1.4 0.00000884 -3800.0141678629 -3.09E-04
11 OT DIIS 0.15E+00 1.4 0.00000470 -3800.0143177409 -1.50E-04
12 OT DIIS 0.15E+00 1.4 0.00000306 -3800.0143533287 -3.56E-05
13 OT DIIS 0.15E+00 1.4 0.00000181 -3800.0143697125 -1.64E-05
14 OT DIIS 0.15E+00 1.4 0.00000116 -3800.0143747271 -5.01E-06
15 OT DIIS 0.15E+00 1.4 0.00000086 -3800.0143764510 -1.72E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999997937 0.0000002063
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000002057
Total charge density g-space grids: 0.0000002057
Overlap energy of the core charge distribution: 0.00001235633639
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.45217906216112
Hartree energy: 4107.27527856076267
Exchange-correlation energy: -928.26776204824887
Total energy: -3800.01437645096667
outer SCF iter = 1 RMS gradient = 0.86E-06 energy = -3800.0143764510
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.014376450966665
MD| ***************************************************************************
MD| Step number 29092
MD| Time [fs] 14546.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.698681 22.804981
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001437645E+04 -0.380000095884E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00242365 -3794.6121574359 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140236 -3797.7433999836 -3.13E+00
3 OT DIIS 0.15E+00 1.4 0.00055379 -3799.4555205811 -1.71E+00
4 OT DIIS 0.15E+00 1.4 0.00031135 -3799.8068534848 -3.51E-01
5 OT DIIS 0.15E+00 1.4 0.00018041 -3799.9539670491 -1.47E-01
6 OT DIIS 0.15E+00 1.4 0.00009341 -3800.0145351982 -6.06E-02
7 OT DIIS 0.15E+00 1.4 0.00005146 -3800.0299440527 -1.54E-02
8 OT DIIS 0.15E+00 1.4 0.00002695 -3800.0347693967 -4.83E-03
9 OT DIIS 0.15E+00 1.4 0.00001396 -3800.0361230360 -1.35E-03
10 OT DIIS 0.15E+00 1.4 0.00000866 -3800.0364370761 -3.14E-04
11 OT DIIS 0.15E+00 1.4 0.00000462 -3800.0365780211 -1.41E-04
12 OT DIIS 0.15E+00 1.4 0.00000307 -3800.0366110116 -3.30E-05
13 OT DIIS 0.15E+00 1.4 0.00000161 -3800.0366291721 -1.82E-05
14 OT DIIS 0.15E+00 1.4 0.00000109 -3800.0366329617 -3.79E-06
15 OT DIIS 0.15E+00 1.4 0.00000080 -3800.0366345548 -1.59E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999257 0.0000000743
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000736
Total charge density g-space grids: 0.0000000736
Overlap energy of the core charge distribution: 0.00001315295002
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2856.28283717595241
Hartree energy: 4105.21491976672860
Exchange-correlation energy: -929.06032026847333
Total energy: -3800.03663455482001
outer SCF iter = 1 RMS gradient = 0.80E-06 energy = -3800.0366345548
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.036634554820012
MD| ***************************************************************************
MD| Step number 29100
MD| Time [fs] 14550.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.006695 22.805126
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003663455E+04 -0.380000096316E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00247165 -3794.4094596443 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142934 -3797.6677645462 -3.26E+00
3 OT DIIS 0.15E+00 1.4 0.00056135 -3799.4421817419 -1.77E+00
4 OT DIIS 0.15E+00 1.4 0.00031688 -3799.8026907670 -3.61E-01
5 OT DIIS 0.15E+00 1.4 0.00018930 -3799.9513121134 -1.49E-01
6 OT DIIS 0.15E+00 1.4 0.00009952 -3800.0177032425 -6.64E-02
7 OT DIIS 0.15E+00 1.4 0.00005479 -3800.0354007940 -1.77E-02
8 OT DIIS 0.15E+00 1.4 0.00002888 -3800.0409193311 -5.52E-03
9 OT DIIS 0.15E+00 1.4 0.00001504 -3800.0424778572 -1.56E-03
10 OT DIIS 0.15E+00 1.4 0.00000931 -3800.0428438433 -3.66E-04
11 OT DIIS 0.15E+00 1.4 0.00000517 -3800.0430025204 -1.59E-04
12 OT DIIS 0.15E+00 1.4 0.00000267 -3800.0430551532 -5.26E-05
13 OT DIIS 0.15E+00 1.4 0.00000162 -3800.0430671652 -1.20E-05
14 OT DIIS 0.15E+00 1.4 0.00000110 -3800.0430708819 -3.72E-06
15 OT DIIS 0.15E+00 1.4 0.00000073 -3800.0430726526 -1.77E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001642 -0.0000001642
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001649
Total charge density g-space grids: -0.0000001649
Overlap energy of the core charge distribution: 0.00001230175465
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.71080980138913
Hartree energy: 4107.04533724379417
Exchange-correlation energy: -928.32514761753293
Total energy: -3800.04307265257376
outer SCF iter = 1 RMS gradient = 0.73E-06 energy = -3800.0430726526
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.043072652573755
MD| ***************************************************************************
MD| Step number 29108
MD| Time [fs] 14554.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.163037 22.805290
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380004307265E+04 -0.380000096824E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00247463 -3794.3520480471 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00143865 -3797.6226077363 -3.27E+00
3 OT DIIS 0.15E+00 1.4 0.00056947 -3799.4345118857 -1.81E+00
4 OT DIIS 0.15E+00 1.4 0.00031901 -3799.8084048718 -3.74E-01
5 OT DIIS 0.15E+00 1.4 0.00018600 -3799.9624746803 -1.54E-01
6 OT DIIS 0.15E+00 1.4 0.00009847 -3800.0263901708 -6.39E-02
7 OT DIIS 0.15E+00 1.4 0.00005444 -3800.0437618838 -1.74E-02
8 OT DIIS 0.15E+00 1.4 0.00002827 -3800.0492546990 -5.49E-03
9 OT DIIS 0.15E+00 1.4 0.00001479 -3800.0507487798 -1.49E-03
10 OT DIIS 0.15E+00 1.4 0.00000923 -3800.0511020912 -3.53E-04
11 OT DIIS 0.15E+00 1.4 0.00000494 -3800.0512640111 -1.62E-04
12 OT DIIS 0.15E+00 1.4 0.00000329 -3800.0513021949 -3.82E-05
13 OT DIIS 0.15E+00 1.4 0.00000175 -3800.0513228996 -2.07E-05
14 OT DIIS 0.15E+00 1.4 0.00000114 -3800.0513276044 -4.70E-06
15 OT DIIS 0.15E+00 1.4 0.00000084 -3800.0513293213 -1.72E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000760 -0.0000000760
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000766
Total charge density g-space grids: -0.0000000766
Overlap energy of the core charge distribution: 0.00001233614979
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.13738571080739
Hartree energy: 4106.74195067748587
Exchange-correlation energy: -928.45659366371729
Total energy: -3800.05132932125252
outer SCF iter = 1 RMS gradient = 0.84E-06 energy = -3800.0513293213
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.051329321252524
MD| ***************************************************************************
MD| Step number 29116
MD| Time [fs] 14558.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.459253 22.805369
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005132932E+04 -0.380000097432E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00244920 -3794.5710848668 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140689 -3797.7603788930 -3.19E+00
3 OT DIIS 0.15E+00 1.4 0.00055812 -3799.4678758134 -1.71E+00
4 OT DIIS 0.15E+00 1.4 0.00030933 -3799.8250099256 -3.57E-01
5 OT DIIS 0.15E+00 1.4 0.00018411 -3799.9647914092 -1.40E-01
6 OT DIIS 0.15E+00 1.4 0.00009587 -3800.0269467996 -6.22E-02
7 OT DIIS 0.15E+00 1.4 0.00005198 -3800.0432401259 -1.63E-02
8 OT DIIS 0.15E+00 1.4 0.00002706 -3800.0481457799 -4.91E-03
9 OT DIIS 0.15E+00 1.4 0.00001405 -3800.0494990159 -1.35E-03
10 OT DIIS 0.15E+00 1.4 0.00000892 -3800.0498087843 -3.10E-04
11 OT DIIS 0.15E+00 1.4 0.00000494 -3800.0499569440 -1.48E-04
12 OT DIIS 0.15E+00 1.4 0.00000269 -3800.0500048910 -4.79E-05
13 OT DIIS 0.15E+00 1.4 0.00000169 -3800.0500172389 -1.23E-05
14 OT DIIS 0.15E+00 1.4 0.00000119 -3800.0500214604 -4.22E-06
15 OT DIIS 0.15E+00 1.5 0.00000085 -3800.0500236607 -2.20E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999450 0.0000000550
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000543
Total charge density g-space grids: 0.0000000543
Overlap energy of the core charge distribution: 0.00001154788542
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.90370564374189
Hartree energy: 4105.48337971431647
Exchange-correlation energy: -928.96303618462343
Total energy: -3800.05002366065810
outer SCF iter = 1 RMS gradient = 0.85E-06 energy = -3800.0500236607
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.050023660658098
MD| ***************************************************************************
MD| Step number 29124
MD| Time [fs] 14562.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.588647 22.805464
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380005002366E+04 -0.380000098023E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00240108 -3794.6868193462 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138934 -3797.7609114208 -3.07E+00
3 OT DIIS 0.15E+00 1.4 0.00054929 -3799.4420466765 -1.68E+00
4 OT DIIS 0.15E+00 1.4 0.00030498 -3799.7912818130 -3.49E-01
5 OT DIIS 0.15E+00 1.4 0.00017743 -3799.9320204988 -1.41E-01
6 OT DIIS 0.15E+00 1.4 0.00009345 -3799.9900554130 -5.80E-02
7 OT DIIS 0.15E+00 1.4 0.00005136 -3800.0055899541 -1.55E-02
8 OT DIIS 0.15E+00 1.4 0.00002681 -3800.0104200211 -4.83E-03
9 OT DIIS 0.15E+00 1.4 0.00001396 -3800.0117571191 -1.34E-03
10 OT DIIS 0.15E+00 1.4 0.00000884 -3800.0120645819 -3.07E-04
11 OT DIIS 0.15E+00 1.4 0.00000476 -3800.0122127077 -1.48E-04
12 OT DIIS 0.15E+00 1.4 0.00000288 -3800.0122523463 -3.96E-05
13 OT DIIS 0.15E+00 1.4 0.00000179 -3800.0122658517 -1.35E-05
14 OT DIIS 0.15E+00 1.4 0.00000116 -3800.0122705648 -4.71E-06
15 OT DIIS 0.15E+00 1.4 0.00000084 -3800.0122722776 -1.71E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000565 -0.0000000565
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000571
Total charge density g-space grids: -0.0000000571
Overlap energy of the core charge distribution: 0.00001214357886
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.49389617365114
Hartree energy: 4107.96590132861184
Exchange-correlation energy: -927.99799754144283
Total energy: -3800.01227227757863
outer SCF iter = 1 RMS gradient = 0.84E-06 energy = -3800.0122722776
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.012272277578631
MD| ***************************************************************************
MD| Step number 29132
MD| Time [fs] 14566.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.500539 22.805547
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001227228E+04 -0.380000098159E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00238747 -3794.7091489325 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138587 -3797.7513668998 -3.04E+00
3 OT DIIS 0.15E+00 1.4 0.00054849 -3799.4306974833 -1.68E+00
4 OT DIIS 0.15E+00 1.4 0.00030744 -3799.7775118638 -3.47E-01
5 OT DIIS 0.15E+00 1.4 0.00017806 -3799.9215186666 -1.44E-01
6 OT DIIS 0.15E+00 1.4 0.00009310 -3799.9804791988 -5.90E-02
7 OT DIIS 0.15E+00 1.4 0.00005141 -3799.9958805249 -1.54E-02
8 OT DIIS 0.15E+00 1.4 0.00002684 -3800.0007299714 -4.85E-03
9 OT DIIS 0.15E+00 1.4 0.00001400 -3800.0020722399 -1.34E-03
10 OT DIIS 0.15E+00 1.4 0.00000861 -3800.0023931639 -3.21E-04
11 OT DIIS 0.15E+00 1.4 0.00000463 -3800.0025324286 -1.39E-04
12 OT DIIS 0.15E+00 1.4 0.00000310 -3800.0025654550 -3.30E-05
13 OT DIIS 0.15E+00 1.4 0.00000159 -3800.0025844302 -1.90E-05
14 OT DIIS 0.15E+00 1.4 0.00000106 -3800.0025882785 -3.85E-06
15 OT DIIS 0.15E+00 1.4 0.00000077 -3800.0025898433 -1.56E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999810 0.0000000190
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000184
Total charge density g-space grids: 0.0000000184
Overlap energy of the core charge distribution: 0.00001394171316
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2856.47529059023509
Hartree energy: 4105.10042921996774
Exchange-correlation energy: -929.10423921319716
Total energy: -3800.00258984325910
outer SCF iter = 1 RMS gradient = 0.77E-06 energy = -3800.0025898433
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.002589843259102
MD| ***************************************************************************
MD| Step number 29140
MD| Time [fs] 14570.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.641579 22.805768
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000258984E+04 -0.380000098178E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00242479 -3794.5588295496 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140278 -3797.6954130841 -3.14E+00
3 OT DIIS 0.15E+00 1.4 0.00055063 -3799.4059598973 -1.71E+00
4 OT DIIS 0.15E+00 1.4 0.00030886 -3799.7544233601 -3.48E-01
5 OT DIIS 0.15E+00 1.4 0.00018248 -3799.8967803346 -1.42E-01
6 OT DIIS 0.15E+00 1.4 0.00009547 -3799.9582191682 -6.14E-02
7 OT DIIS 0.15E+00 1.4 0.00005225 -3799.9743545412 -1.61E-02
8 OT DIIS 0.15E+00 1.4 0.00002748 -3799.9793164402 -4.96E-03
9 OT DIIS 0.15E+00 1.4 0.00001426 -3799.9807205038 -1.40E-03
10 OT DIIS 0.15E+00 1.4 0.00000899 -3799.9810430447 -3.23E-04
11 OT DIIS 0.15E+00 1.4 0.00000506 -3799.9811916787 -1.49E-04
12 OT DIIS 0.15E+00 1.4 0.00000265 -3799.9812434836 -5.18E-05
13 OT DIIS 0.15E+00 1.4 0.00000160 -3799.9812564601 -1.30E-05
14 OT DIIS 0.15E+00 1.4 0.00000116 -3799.9812603249 -3.86E-06
15 OT DIIS 0.15E+00 1.4 0.00000082 -3799.9812626980 -2.37E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999603 0.0000000397
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000391
Total charge density g-space grids: 0.0000000391
Overlap energy of the core charge distribution: 0.00001206932899
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.69803719332049
Hartree energy: 4106.37925952384830
Exchange-correlation energy: -928.58448710251696
Total energy: -3799.98126269799695
outer SCF iter = 1 RMS gradient = 0.82E-06 energy = -3799.9812626980
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.981262697996954
MD| ***************************************************************************
MD| Step number 29148
MD| Time [fs] 14574.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.945769 22.805905
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998126270E+04 -0.380000097941E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00248489 -3794.2855637929 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00144175 -3797.5806532473 -3.30E+00
3 OT DIIS 0.15E+00 1.4 0.00056854 -3799.3961392803 -1.82E+00
4 OT DIIS 0.15E+00 1.4 0.00031823 -3799.7672951984 -3.71E-01
5 OT DIIS 0.15E+00 1.4 0.00018428 -3799.9209875710 -1.54E-01
6 OT DIIS 0.15E+00 1.4 0.00009613 -3799.9839460527 -6.30E-02
7 OT DIIS 0.15E+00 1.4 0.00005299 -3800.0003717972 -1.64E-02
8 OT DIIS 0.15E+00 1.4 0.00002764 -3800.0055249499 -5.15E-03
9 OT DIIS 0.15E+00 1.4 0.00001444 -3800.0069492649 -1.42E-03
10 OT DIIS 0.15E+00 1.4 0.00000886 -3800.0072947724 -3.46E-04
11 OT DIIS 0.15E+00 1.4 0.00000488 -3800.0074409328 -1.46E-04
12 OT DIIS 0.15E+00 1.4 0.00000323 -3800.0074792152 -3.83E-05
13 OT DIIS 0.15E+00 1.4 0.00000168 -3800.0075000080 -2.08E-05
14 OT DIIS 0.15E+00 1.4 0.00000114 -3800.0075044203 -4.41E-06
15 OT DIIS 0.15E+00 1.4 0.00000084 -3800.0075063022 -1.88E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999576 0.0000000424
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000418
Total charge density g-space grids: 0.0000000418
Overlap energy of the core charge distribution: 0.00001233100137
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.17638606710079
Hartree energy: 4106.73655012584641
Exchange-correlation energy: -928.44637044414822
Total energy: -3800.00750630217726
outer SCF iter = 1 RMS gradient = 0.84E-06 energy = -3800.0075063022
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.007506302177262
MD| ***************************************************************************
MD| Step number 29156
MD| Time [fs] 14578.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.299342 22.805965
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000750630E+04 -0.380000098019E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00252088 -3794.2202509225 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00144858 -3797.5981047416 -3.38E+00
3 OT DIIS 0.15E+00 1.4 0.00057583 -3799.4091287839 -1.81E+00
4 OT DIIS 0.15E+00 1.4 0.00032003 -3799.7875672037 -3.78E-01
5 OT DIIS 0.15E+00 1.4 0.00018881 -3799.9381937028 -1.51E-01
6 OT DIIS 0.15E+00 1.4 0.00009820 -3800.0035755976 -6.54E-02
7 OT DIIS 0.15E+00 1.4 0.00005367 -3800.0206432096 -1.71E-02
8 OT DIIS 0.15E+00 1.4 0.00002794 -3800.0258809291 -5.24E-03
9 OT DIIS 0.15E+00 1.4 0.00001452 -3800.0273236097 -1.44E-03
10 OT DIIS 0.15E+00 1.4 0.00000911 -3800.0276571597 -3.34E-04
11 OT DIIS 0.15E+00 1.4 0.00000491 -3800.0278130332 -1.56E-04
12 OT DIIS 0.15E+00 1.4 0.00000304 -3800.0278542983 -4.13E-05
13 OT DIIS 0.15E+00 1.4 0.00000184 -3800.0278699616 -1.57E-05
14 OT DIIS 0.15E+00 1.4 0.00000122 -3800.0278748851 -4.92E-06
15 OT DIIS 0.15E+00 1.4 0.00000089 -3800.0278768283 -1.94E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000130 -0.0000000130
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000136
Total charge density g-space grids: -0.0000000136
Overlap energy of the core charge distribution: 0.00001321246243
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2856.32505584630053
Hartree energy: 4105.18919708130306
Exchange-correlation energy: -929.06805858642520
Total energy: -3800.02787682833741
outer SCF iter = 1 RMS gradient = 0.89E-06 energy = -3800.0278768283
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.027876828337412
MD| ***************************************************************************
MD| Step number 29164
MD| Time [fs] 14582.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.640345 22.806065
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380002787683E+04 -0.380000098342E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00248289 -3794.3531455381 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142783 -3797.6326556503 -3.28E+00
3 OT DIIS 0.15E+00 1.4 0.00056456 -3799.3928517281 -1.76E+00
4 OT DIIS 0.15E+00 1.4 0.00031383 -3799.7570269139 -3.64E-01
5 OT DIIS 0.15E+00 1.4 0.00018821 -3799.8997857123 -1.43E-01
6 OT DIIS 0.15E+00 1.4 0.00009865 -3799.9645349078 -6.47E-02
7 OT DIIS 0.15E+00 1.4 0.00005375 -3799.9818510011 -1.73E-02
8 OT DIIS 0.15E+00 1.4 0.00002816 -3799.9870984133 -5.25E-03
9 OT DIIS 0.15E+00 1.4 0.00001466 -3799.9885636936 -1.47E-03
10 OT DIIS 0.15E+00 1.4 0.00000920 -3799.9889056227 -3.42E-04
11 OT DIIS 0.15E+00 1.4 0.00000517 -3799.9890618484 -1.56E-04
12 OT DIIS 0.15E+00 1.4 0.00000285 -3799.9891143758 -5.25E-05
13 OT DIIS 0.15E+00 1.4 0.00000183 -3799.9891281883 -1.38E-05
14 OT DIIS 0.15E+00 1.4 0.00000128 -3799.9891332734 -5.09E-06
15 OT DIIS 0.15E+00 1.4 0.00000092 -3799.9891358294 -2.56E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000311 -0.0000000311
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000317
Total charge density g-space grids: -0.0000000317
Overlap energy of the core charge distribution: 0.00001371490180
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.59361515661658
Hartree energy: 4107.18586778845201
Exchange-correlation energy: -928.29454810739230
Total energy: -3799.98913582939986
outer SCF iter = 1 RMS gradient = 0.92E-06 energy = -3799.9891358294
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.989135829399856
MD| ***************************************************************************
MD| Step number 29172
MD| Time [fs] 14586.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.187458 22.806350
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998913583E+04 -0.380000098200E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00241904 -3794.5828095357 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140218 -3797.7040878029 -3.12E+00
3 OT DIIS 0.15E+00 1.4 0.00055442 -3799.4197492238 -1.72E+00
4 OT DIIS 0.15E+00 1.4 0.00031035 -3799.7728222895 -3.53E-01
5 OT DIIS 0.15E+00 1.4 0.00018027 -3799.9187457127 -1.46E-01
6 OT DIIS 0.15E+00 1.4 0.00009391 -3799.9790729364 -6.03E-02
7 OT DIIS 0.15E+00 1.4 0.00005211 -3799.9946636364 -1.56E-02
8 OT DIIS 0.15E+00 1.4 0.00002720 -3799.9996199812 -4.96E-03
9 OT DIIS 0.15E+00 1.4 0.00001410 -3800.0009905158 -1.37E-03
10 OT DIIS 0.15E+00 1.4 0.00000858 -3800.0013159138 -3.25E-04
11 OT DIIS 0.15E+00 1.4 0.00000456 -3800.0014538083 -1.38E-04
12 OT DIIS 0.15E+00 1.4 0.00000309 -3800.0014848231 -3.10E-05
13 OT DIIS 0.15E+00 1.4 0.00000154 -3800.0015033527 -1.85E-05
14 OT DIIS 0.15E+00 1.4 0.00000097 -3800.0015070251 -3.67E-06
*** SCF run converged in 14 steps ***
Electronic density on regular grids: -1779.9999999253 0.0000000747
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000741
Total charge density g-space grids: 0.0000000741
Overlap energy of the core charge distribution: 0.00001439714789
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2856.17503278072172
Hartree energy: 4105.30111776640842
Exchange-correlation energy: -929.00358758740697
Total energy: -3800.00150702510609
outer SCF iter = 1 RMS gradient = 0.97E-06 energy = -3800.0015070251
outer SCF loop converged in 1 iterations or 14 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.001507025106093
MD| ***************************************************************************
MD| Step number 29180
MD| Time [fs] 14590.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.269326 22.806405
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000150703E+04 -0.380000098206E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243369 -3794.5275159610 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140751 -3797.6859425121 -3.16E+00
3 OT DIIS 0.15E+00 1.4 0.00055326 -3799.4078839860 -1.72E+00
4 OT DIIS 0.15E+00 1.4 0.00031006 -3799.7590561200 -3.51E-01
5 OT DIIS 0.15E+00 1.4 0.00018300 -3799.9027952880 -1.44E-01
6 OT DIIS 0.15E+00 1.4 0.00009534 -3799.9650058097 -6.22E-02
7 OT DIIS 0.15E+00 1.4 0.00005224 -3799.9811578963 -1.62E-02
8 OT DIIS 0.15E+00 1.4 0.00002743 -3799.9861141828 -4.96E-03
9 OT DIIS 0.15E+00 1.4 0.00001432 -3799.9875066909 -1.39E-03
10 OT DIIS 0.15E+00 1.4 0.00000903 -3799.9878320415 -3.25E-04
11 OT DIIS 0.15E+00 1.4 0.00000502 -3799.9879838662 -1.52E-04
12 OT DIIS 0.15E+00 1.4 0.00000277 -3799.9880334280 -4.96E-05
13 OT DIIS 0.15E+00 1.4 0.00000182 -3799.9880460988 -1.27E-05
14 OT DIIS 0.15E+00 1.4 0.00000127 -3799.9880511897 -5.09E-06
15 OT DIIS 0.15E+00 1.4 0.00000092 -3799.9880537016 -2.51E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999401 0.0000000599
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000593
Total charge density g-space grids: 0.0000000593
Overlap energy of the core charge distribution: 0.00001254030507
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.82541391536097
Hartree energy: 4106.26509374528177
Exchange-correlation energy: -928.60448952060608
Total energy: -3799.98805370163518
outer SCF iter = 1 RMS gradient = 0.92E-06 energy = -3799.9880537016
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.988053701635181
MD| ***************************************************************************
MD| Step number 29188
MD| Time [fs] 14594.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.525517 22.806491
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998805370E+04 -0.380000098052E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00244777 -3794.4689386937 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141567 -3797.6624837320 -3.19E+00
3 OT DIIS 0.15E+00 1.4 0.00055799 -3799.4068640198 -1.74E+00
4 OT DIIS 0.15E+00 1.4 0.00031245 -3799.7642605975 -3.57E-01
5 OT DIIS 0.15E+00 1.4 0.00018198 -3799.9120527009 -1.48E-01
6 OT DIIS 0.15E+00 1.4 0.00009436 -3799.9739851489 -6.19E-02
7 OT DIIS 0.15E+00 1.4 0.00005187 -3799.9898096660 -1.58E-02
8 OT DIIS 0.15E+00 1.4 0.00002715 -3799.9947239530 -4.91E-03
9 OT DIIS 0.15E+00 1.4 0.00001416 -3799.9960935993 -1.37E-03
10 OT DIIS 0.15E+00 1.4 0.00000881 -3799.9964178130 -3.24E-04
11 OT DIIS 0.15E+00 1.4 0.00000474 -3799.9965650437 -1.47E-04
12 OT DIIS 0.15E+00 1.4 0.00000318 -3799.9966000970 -3.51E-05
13 OT DIIS 0.15E+00 1.4 0.00000170 -3799.9966198812 -1.98E-05
14 OT DIIS 0.15E+00 1.4 0.00000117 -3799.9966242490 -4.37E-06
15 OT DIIS 0.15E+00 1.4 0.00000087 -3799.9966262315 -1.98E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999794 0.0000000206
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000200
Total charge density g-space grids: 0.0000000200
Overlap energy of the core charge distribution: 0.00001378116524
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.35575930356708
Hartree energy: 4105.87646100691563
Exchange-correlation energy: -928.75477594118320
Total energy: -3799.99662623151244
outer SCF iter = 1 RMS gradient = 0.87E-06 energy = -3799.9966262315
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.996626231512437
MD| ***************************************************************************
MD| Step number 29196
MD| Time [fs] 14598.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.323780 22.806553
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999662623E+04 -0.380000098000E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00241272 -3794.6408556295 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139092 -3797.7400308397 -3.10E+00
3 OT DIIS 0.15E+00 1.4 0.00054794 -3799.4165055963 -1.68E+00
4 OT DIIS 0.15E+00 1.4 0.00030407 -3799.7609915685 -3.44E-01
5 OT DIIS 0.15E+00 1.4 0.00017687 -3799.9002903453 -1.39E-01
6 OT DIIS 0.15E+00 1.4 0.00009305 -3799.9578492394 -5.76E-02
7 OT DIIS 0.15E+00 1.4 0.00005121 -3799.9732322878 -1.54E-02
8 OT DIIS 0.15E+00 1.4 0.00002689 -3799.9780244665 -4.79E-03
9 OT DIIS 0.15E+00 1.4 0.00001406 -3799.9793761870 -1.35E-03
10 OT DIIS 0.15E+00 1.4 0.00000903 -3799.9796877948 -3.12E-04
11 OT DIIS 0.15E+00 1.4 0.00000499 -3799.9798441282 -1.56E-04
12 OT DIIS 0.15E+00 1.4 0.00000309 -3799.9798896025 -4.55E-05
13 OT DIIS 0.15E+00 1.4 0.00000206 -3799.9799059226 -1.63E-05
14 OT DIIS 0.15E+00 1.4 0.00000143 -3799.9799129206 -7.00E-06
15 OT DIIS 0.15E+00 1.4 0.00000109 -3799.9799160328 -3.11E-06
Leaving inner SCF loop after reaching 15 steps.
Electronic density on regular grids: -1780.0000001453 -0.0000001453
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001459
Total charge density g-space grids: -0.0000001459
Overlap energy of the core charge distribution: 0.00001196001929
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.94035673352028
Hartree energy: 4106.20685481721102
Exchange-correlation energy: -928.65305516161993
Total energy: -3799.97991603284754
outer SCF iter = 1 RMS gradient = 0.11E-05 energy = -3799.9799160328
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 3.3 0.00000077 -3799.9799184613 -2.43E-06
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1780.0000001453 -0.0000001453
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001459
Total charge density g-space grids: -0.0000001459
Overlap energy of the core charge distribution: 0.00001196001929
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.94050793369706
Hartree energy: 4106.20672456445936
Exchange-correlation energy: -928.65307853746231
Total energy: -3799.97991846126479
outer SCF iter = 2 RMS gradient = 0.77E-06 energy = -3799.9799184613
outer SCF loop converged in 2 iterations or 16 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.979918461264788
MD| ***************************************************************************
MD| Step number 29204
MD| Time [fs] 14602.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 27.071963 22.807062
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997991846E+04 -0.380000097748E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00239456 -3794.6805261877 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138347 -3797.7368704851 -3.06E+00
3 OT DIIS 0.15E+00 1.4 0.00054393 -3799.3990817078 -1.66E+00
4 OT DIIS 0.15E+00 1.4 0.00030345 -3799.7385507443 -3.39E-01
5 OT DIIS 0.15E+00 1.4 0.00017962 -3799.8750662128 -1.37E-01
6 OT DIIS 0.15E+00 1.4 0.00009376 -3799.9347623790 -5.97E-02
7 OT DIIS 0.15E+00 1.4 0.00005110 -3799.9504567090 -1.57E-02
8 OT DIIS 0.15E+00 1.4 0.00002675 -3799.9552319840 -4.78E-03
9 OT DIIS 0.15E+00 1.4 0.00001382 -3799.9565700448 -1.34E-03
10 OT DIIS 0.15E+00 1.4 0.00000886 -3799.9568679814 -2.98E-04
11 OT DIIS 0.15E+00 1.4 0.00000486 -3799.9570157502 -1.48E-04
12 OT DIIS 0.15E+00 1.4 0.00000273 -3799.9570609559 -4.52E-05
13 OT DIIS 0.15E+00 1.4 0.00000172 -3799.9570734615 -1.25E-05
14 OT DIIS 0.15E+00 1.4 0.00000119 -3799.9570776969 -4.24E-06
15 OT DIIS 0.15E+00 1.4 0.00000085 -3799.9570797111 -2.01E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001905 -0.0000001905
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001911
Total charge density g-space grids: -0.0000001911
Overlap energy of the core charge distribution: 0.00001051620612
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.51306373069019
Hartree energy: 4106.55026823696062
Exchange-correlation energy: -928.54633781295820
Total energy: -3799.95707971108004
outer SCF iter = 1 RMS gradient = 0.85E-06 energy = -3799.9570797111
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.957079711080041
MD| ***************************************************************************
MD| Step number 29212
MD| Time [fs] 14606.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.814738 22.807183
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379995707971E+04 -0.380000097225E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00244232 -3794.4558937303 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141612 -3797.6381587390 -3.18E+00
3 OT DIIS 0.15E+00 1.4 0.00056046 -3799.3887770118 -1.75E+00
4 OT DIIS 0.15E+00 1.4 0.00031572 -3799.7506618418 -3.62E-01
5 OT DIIS 0.15E+00 1.4 0.00018182 -3799.9046865741 -1.54E-01
6 OT DIIS 0.15E+00 1.4 0.00009505 -3799.9664839142 -6.18E-02
7 OT DIIS 0.15E+00 1.4 0.00005317 -3799.9824799048 -1.60E-02
8 OT DIIS 0.15E+00 1.4 0.00002800 -3799.9876591144 -5.18E-03
9 OT DIIS 0.15E+00 1.4 0.00001469 -3799.9891177125 -1.46E-03
10 OT DIIS 0.15E+00 1.4 0.00000905 -3799.9894721617 -3.54E-04
11 OT DIIS 0.15E+00 1.4 0.00000480 -3799.9896294080 -1.57E-04
12 OT DIIS 0.15E+00 1.4 0.00000325 -3799.9896641984 -3.48E-05
13 OT DIIS 0.15E+00 1.4 0.00000180 -3799.9896840130 -1.98E-05
14 OT DIIS 0.15E+00 1.4 0.00000117 -3799.9896891171 -5.10E-06
15 OT DIIS 0.15E+00 1.4 0.00000086 -3799.9896910106 -1.89E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999340 0.0000000660
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000654
Total charge density g-space grids: 0.0000000654
Overlap energy of the core charge distribution: 0.00001205357199
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.15612620947832
Hartree energy: 4106.06187558229794
Exchange-correlation energy: -928.73362047400485
Total energy: -3799.98969101063540
outer SCF iter = 1 RMS gradient = 0.86E-06 energy = -3799.9896910106
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.989691010635397
MD| ***************************************************************************
MD| Step number 29220
MD| Time [fs] 14610.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.597426 22.807277
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998969101E+04 -0.380000097090E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00247470 -3794.3473143339 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142906 -3797.6104102741 -3.26E+00
3 OT DIIS 0.15E+00 1.4 0.00056350 -3799.3827733564 -1.77E+00
4 OT DIIS 0.15E+00 1.4 0.00031693 -3799.7456821042 -3.63E-01
5 OT DIIS 0.15E+00 1.4 0.00018838 -3799.8944681621 -1.49E-01
6 OT DIIS 0.15E+00 1.4 0.00009815 -3799.9604700175 -6.60E-02
7 OT DIIS 0.15E+00 1.4 0.00005379 -3799.9776704566 -1.72E-02
8 OT DIIS 0.15E+00 1.4 0.00002797 -3799.9829817551 -5.31E-03
9 OT DIIS 0.15E+00 1.4 0.00001448 -3799.9844371536 -1.46E-03
10 OT DIIS 0.15E+00 1.4 0.00000918 -3799.9847666573 -3.30E-04
11 OT DIIS 0.15E+00 1.4 0.00000502 -3799.9849245073 -1.58E-04
12 OT DIIS 0.15E+00 1.4 0.00000298 -3799.9849704998 -4.60E-05
13 OT DIIS 0.15E+00 1.4 0.00000190 -3799.9849854300 -1.49E-05
14 OT DIIS 0.15E+00 1.4 0.00000131 -3799.9849907911 -5.36E-06
15 OT DIIS 0.15E+00 1.4 0.00000097 -3799.9849932722 -2.48E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999428 0.0000000572
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000566
Total charge density g-space grids: 0.0000000566
Overlap energy of the core charge distribution: 0.00001119598767
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.99704960728559
Hartree energy: 4106.87850483381771
Exchange-correlation energy: -928.38647452729333
Total energy: -3799.98499327218087
outer SCF iter = 1 RMS gradient = 0.97E-06 energy = -3799.9849932722
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.984993272180873
MD| ***************************************************************************
MD| Step number 29228
MD| Time [fs] 14614.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.497531 22.807359
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998499327E+04 -0.380000096900E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00243629 -3794.5382524326 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140691 -3797.6994096398 -3.16E+00
3 OT DIIS 0.15E+00 1.4 0.00055558 -3799.4188627805 -1.72E+00
4 OT DIIS 0.15E+00 1.4 0.00031006 -3799.7723129105 -3.53E-01
5 OT DIIS 0.15E+00 1.4 0.00017955 -3799.9177265045 -1.45E-01
6 OT DIIS 0.15E+00 1.4 0.00009326 -3799.9774172467 -5.97E-02
7 OT DIIS 0.15E+00 1.4 0.00005201 -3799.9926605614 -1.52E-02
8 OT DIIS 0.15E+00 1.4 0.00002745 -3799.9975574402 -4.90E-03
9 OT DIIS 0.15E+00 1.4 0.00001442 -3799.9989415462 -1.38E-03
10 OT DIIS 0.15E+00 1.4 0.00000862 -3799.9992897972 -3.48E-04
11 OT DIIS 0.15E+00 1.4 0.00000453 -3799.9994304391 -1.41E-04
12 OT DIIS 0.15E+00 1.4 0.00000306 -3799.9994609042 -3.05E-05
13 OT DIIS 0.15E+00 1.4 0.00000165 -3799.9994782193 -1.73E-05
14 OT DIIS 0.15E+00 1.4 0.00000104 -3799.9994823145 -4.10E-06
15 OT DIIS 0.15E+00 1.4 0.00000073 -3799.9994837757 -1.46E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000719 -0.0000000719
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000725
Total charge density g-space grids: -0.0000000725
Overlap energy of the core charge distribution: 0.00001236588650
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.29725871824849
Hartree energy: 4105.93393661262962
Exchange-correlation energy: -928.75660709048441
Total energy: -3799.99948377569808
outer SCF iter = 1 RMS gradient = 0.73E-06 energy = -3799.9994837757
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.999483775698081
MD| ***************************************************************************
MD| Step number 29236
MD| Time [fs] 14618.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.545304 22.807447
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999948378E+04 -0.380000096883E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00241774 -3794.6126001022 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139625 -3797.7279466787 -3.12E+00
3 OT DIIS 0.15E+00 1.4 0.00054977 -3799.4195440363 -1.69E+00
4 OT DIIS 0.15E+00 1.4 0.00030488 -3799.7665847348 -3.47E-01
5 OT DIIS 0.15E+00 1.4 0.00018111 -3799.9030599927 -1.36E-01
6 OT DIIS 0.15E+00 1.4 0.00009455 -3799.9633249400 -6.03E-02
7 OT DIIS 0.15E+00 1.4 0.00005132 -3799.9791967269 -1.59E-02
8 OT DIIS 0.15E+00 1.4 0.00002687 -3799.9839586939 -4.76E-03
9 OT DIIS 0.15E+00 1.4 0.00001404 -3799.9852867638 -1.33E-03
10 OT DIIS 0.15E+00 1.4 0.00000888 -3799.9855989644 -3.12E-04
11 OT DIIS 0.15E+00 1.4 0.00000496 -3799.9857456112 -1.47E-04
12 OT DIIS 0.15E+00 1.4 0.00000267 -3799.9857949901 -4.94E-05
13 OT DIIS 0.15E+00 1.4 0.00000172 -3799.9858072607 -1.23E-05
14 OT DIIS 0.15E+00 1.4 0.00000122 -3799.9858117662 -4.51E-06
15 OT DIIS 0.15E+00 1.4 0.00000089 -3799.9858141748 -2.41E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000936 -0.0000000936
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000942
Total charge density g-space grids: -0.0000000942
Overlap energy of the core charge distribution: 0.00001185493870
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.91653823388833
Hartree energy: 4106.95766296583497
Exchange-correlation energy: -928.38594284752617
Total energy: -3799.98581417484274
outer SCF iter = 1 RMS gradient = 0.89E-06 energy = -3799.9858141748
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.985814174842744
MD| ***************************************************************************
MD| Step number 29244
MD| Time [fs] 14622.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.553375 22.807654
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998581417E+04 -0.380000096702E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00240477 -3794.5953733422 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00139461 -3797.6811487595 -3.09E+00
3 OT DIIS 0.15E+00 1.4 0.00055207 -3799.3802203325 -1.70E+00
4 OT DIIS 0.15E+00 1.4 0.00030946 -3799.7322755643 -3.52E-01
5 OT DIIS 0.15E+00 1.4 0.00017906 -3799.8782886496 -1.46E-01
6 OT DIIS 0.15E+00 1.4 0.00009331 -3799.9379313641 -5.96E-02
7 OT DIIS 0.15E+00 1.4 0.00005161 -3799.9533366927 -1.54E-02
8 OT DIIS 0.15E+00 1.4 0.00002711 -3799.9582099316 -4.87E-03
9 OT DIIS 0.15E+00 1.4 0.00001417 -3799.9595775282 -1.37E-03
10 OT DIIS 0.15E+00 1.4 0.00000881 -3799.9599023475 -3.25E-04
11 OT DIIS 0.15E+00 1.4 0.00000465 -3799.9600504014 -1.48E-04
12 OT DIIS 0.15E+00 1.4 0.00000307 -3799.9600841777 -3.38E-05
13 OT DIIS 0.15E+00 1.4 0.00000171 -3799.9601013464 -1.72E-05
14 OT DIIS 0.15E+00 1.4 0.00000114 -3799.9601054835 -4.14E-06
15 OT DIIS 0.15E+00 1.4 0.00000081 -3799.9601071921 -1.71E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000459 -0.0000000459
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000465
Total charge density g-space grids: -0.0000000465
Overlap energy of the core charge distribution: 0.00001232512970
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.04234596196329
Hartree energy: 4106.17738899794495
Exchange-correlation energy: -928.70577009520639
Total energy: -3799.96010719214610
outer SCF iter = 1 RMS gradient = 0.81E-06 energy = -3799.9601071921
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.960107192146097
MD| ***************************************************************************
MD| Step number 29252
MD| Time [fs] 14626.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.746631 22.807884
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379996010719E+04 -0.380000096217E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00237567 -3794.7553140410 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137599 -3797.7654554386 -3.01E+00
3 OT DIIS 0.15E+00 1.4 0.00054366 -3799.4163629274 -1.65E+00
4 OT DIIS 0.15E+00 1.4 0.00030556 -3799.7574269087 -3.41E-01
5 OT DIIS 0.15E+00 1.4 0.00017532 -3799.9015503197 -1.44E-01
6 OT DIIS 0.15E+00 1.4 0.00009165 -3799.9586625195 -5.71E-02
7 OT DIIS 0.15E+00 1.4 0.00005097 -3799.9734541490 -1.48E-02
8 OT DIIS 0.15E+00 1.4 0.00002670 -3799.9781968687 -4.74E-03
9 OT DIIS 0.15E+00 1.4 0.00001386 -3799.9795239126 -1.33E-03
10 OT DIIS 0.15E+00 1.4 0.00000868 -3799.9798302501 -3.06E-04
11 OT DIIS 0.15E+00 1.4 0.00000460 -3799.9799737363 -1.43E-04
12 OT DIIS 0.15E+00 1.4 0.00000303 -3799.9800068936 -3.32E-05
13 OT DIIS 0.15E+00 1.4 0.00000177 -3799.9800232038 -1.63E-05
14 OT DIIS 0.15E+00 1.4 0.00000116 -3799.9800279802 -4.78E-06
15 OT DIIS 0.15E+00 1.4 0.00000086 -3799.9800297556 -1.78E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000294 -0.0000000294
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000300
Total charge density g-space grids: -0.0000000300
Overlap energy of the core charge distribution: 0.00001464824046
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.90984613084720
Hartree energy: 4106.25096114517510
Exchange-correlation energy: -928.66676729791880
Total energy: -3799.98002975563440
outer SCF iter = 1 RMS gradient = 0.86E-06 energy = -3799.9800297556
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.980029755634405
MD| ***************************************************************************
MD| Step number 29260
MD| Time [fs] 14630.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.747519 22.807996
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998002976E+04 -0.380000095969E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00238407 -3794.7431139601 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137668 -3797.7716250177 -3.03E+00
3 OT DIIS 0.15E+00 1.4 0.00054249 -3799.4170893866 -1.65E+00
4 OT DIIS 0.15E+00 1.4 0.00030297 -3799.7548387600 -3.38E-01
5 OT DIIS 0.15E+00 1.4 0.00017802 -3799.8918507538 -1.37E-01
6 OT DIIS 0.15E+00 1.4 0.00009308 -3799.9503962118 -5.85E-02
7 OT DIIS 0.15E+00 1.4 0.00005102 -3799.9657948386 -1.54E-02
8 OT DIIS 0.15E+00 1.4 0.00002658 -3799.9705745452 -4.78E-03
9 OT DIIS 0.15E+00 1.4 0.00001369 -3799.9718954204 -1.32E-03
10 OT DIIS 0.15E+00 1.4 0.00000869 -3799.9721883734 -2.93E-04
11 OT DIIS 0.15E+00 1.4 0.00000472 -3799.9723291904 -1.41E-04
12 OT DIIS 0.15E+00 1.4 0.00000270 -3799.9723703933 -4.12E-05
13 OT DIIS 0.15E+00 1.4 0.00000169 -3799.9723825208 -1.21E-05
14 OT DIIS 0.15E+00 1.4 0.00000116 -3799.9723865890 -4.07E-06
15 OT DIIS 0.15E+00 1.4 0.00000083 -3799.9723884570 -1.87E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001404 -0.0000001404
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001410
Total charge density g-space grids: -0.0000001410
Overlap energy of the core charge distribution: 0.00001302162913
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.56817309661392
Hartree energy: 4106.47326121031529
Exchange-correlation energy: -928.53975140354146
Total energy: -3799.97238845696211
outer SCF iter = 1 RMS gradient = 0.83E-06 energy = -3799.9723884570
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.972388456962108
MD| ***************************************************************************
MD| Step number 29268
MD| Time [fs] 14634.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.715974 22.808103
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997238846E+04 -0.380000095631E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00240512 -3794.6491373212 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138881 -3797.7296234940 -3.08E+00
3 OT DIIS 0.15E+00 1.4 0.00054992 -3799.4050395918 -1.68E+00
4 OT DIIS 0.15E+00 1.4 0.00030534 -3799.7524740313 -3.47E-01
5 OT DIIS 0.15E+00 1.4 0.00017651 -3799.8935688258 -1.41E-01
6 OT DIIS 0.15E+00 1.4 0.00009237 -3799.9510052058 -5.74E-02
7 OT DIIS 0.15E+00 1.4 0.00005114 -3799.9661427803 -1.51E-02
8 OT DIIS 0.15E+00 1.4 0.00002659 -3799.9709521268 -4.81E-03
9 OT DIIS 0.15E+00 1.4 0.00001372 -3799.9722716633 -1.32E-03
10 OT DIIS 0.15E+00 1.4 0.00000835 -3799.9725820597 -3.10E-04
11 OT DIIS 0.15E+00 1.4 0.00000459 -3799.9727098269 -1.28E-04
12 OT DIIS 0.15E+00 1.4 0.00000299 -3799.9727436971 -3.39E-05
13 OT DIIS 0.15E+00 1.4 0.00000149 -3799.9727613142 -1.76E-05
14 OT DIIS 0.15E+00 1.4 0.00000096 -3799.9727647072 -3.39E-06
*** SCF run converged in 14 steps ***
Electronic density on regular grids: -1780.0000000890 -0.0000000890
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000896
Total charge density g-space grids: -0.0000000896
Overlap energy of the core charge distribution: 0.00001269195795
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.25979871426534
Hartree energy: 4105.97560798762424
Exchange-correlation energy: -928.73409971907847
Total energy: -3799.97276470720863
outer SCF iter = 1 RMS gradient = 0.96E-06 energy = -3799.9727647072
outer SCF loop converged in 1 iterations or 14 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.972764707208626
MD| ***************************************************************************
MD| Step number 29276
MD| Time [fs] 14638.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 22.065184 22.808015
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997276471E+04 -0.380000095297E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00245798 -3794.4422306588 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00141355 -3797.6569958922 -3.21E+00
3 OT DIIS 0.15E+00 1.4 0.00055932 -3799.3824007428 -1.73E+00
4 OT DIIS 0.15E+00 1.4 0.00031002 -3799.7417523039 -3.59E-01
5 OT DIIS 0.15E+00 1.4 0.00018636 -3799.8806643037 -1.39E-01
6 OT DIIS 0.15E+00 1.4 0.00009705 -3799.9443102134 -6.36E-02
7 OT DIIS 0.15E+00 1.4 0.00005267 -3799.9610142759 -1.67E-02
8 OT DIIS 0.15E+00 1.4 0.00002750 -3799.9660619414 -5.05E-03
9 OT DIIS 0.15E+00 1.4 0.00001423 -3799.9674611686 -1.40E-03
10 OT DIIS 0.15E+00 1.4 0.00000892 -3799.9677819746 -3.21E-04
11 OT DIIS 0.15E+00 1.4 0.00000498 -3799.9679273132 -1.45E-04
12 OT DIIS 0.15E+00 1.4 0.00000254 -3799.9679770768 -4.98E-05
13 OT DIIS 0.15E+00 1.4 0.00000145 -3799.9679888914 -1.18E-05
14 OT DIIS 0.15E+00 1.4 0.00000100 -3799.9679919310 -3.04E-06
*** SCF run converged in 14 steps ***
Electronic density on regular grids: -1780.0000001146 -0.0000001146
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001151
Total charge density g-space grids: -0.0000001151
Overlap energy of the core charge distribution: 0.00001386872745
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.75288683322970
Hartree energy: 4106.37531654216036
Exchange-correlation energy: -928.62212479310836
Total energy: -3799.96799193096786
outer SCF iter = 1 RMS gradient = 0.10E-05 energy = -3799.9679919310
outer SCF loop converged in 1 iterations or 14 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.967991930967855
MD| ***************************************************************************
MD| Step number 29284
MD| Time [fs] 14642.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 22.251672 22.807949
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379996799193E+04 -0.380000094907E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00245732 -3794.3536892102 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142457 -3797.5753523112 -3.22E+00
3 OT DIIS 0.15E+00 1.4 0.00056328 -3799.3472461107 -1.77E+00
4 OT DIIS 0.15E+00 1.4 0.00031540 -3799.7134559201 -3.66E-01
5 OT DIIS 0.15E+00 1.4 0.00018191 -3799.8653315517 -1.52E-01
6 OT DIIS 0.15E+00 1.4 0.00009490 -3799.9266728785 -6.13E-02
7 OT DIIS 0.15E+00 1.4 0.00005291 -3799.9425484880 -1.59E-02
8 OT DIIS 0.15E+00 1.4 0.00002805 -3799.9476693165 -5.12E-03
9 OT DIIS 0.15E+00 1.4 0.00001469 -3799.9491412087 -1.47E-03
10 OT DIIS 0.15E+00 1.4 0.00000902 -3799.9494974787 -3.56E-04
11 OT DIIS 0.15E+00 1.4 0.00000480 -3799.9496521926 -1.55E-04
12 OT DIIS 0.15E+00 1.4 0.00000323 -3799.9496874294 -3.52E-05
13 OT DIIS 0.15E+00 1.4 0.00000180 -3799.9497069325 -1.95E-05
14 OT DIIS 0.15E+00 1.4 0.00000120 -3799.9497117716 -4.84E-06
15 OT DIIS 0.15E+00 1.4 0.00000087 -3799.9497137572 -1.99E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000998 -0.0000000998
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001004
Total charge density g-space grids: -0.0000001004
Overlap energy of the core charge distribution: 0.00001303019295
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.27596704575535
Hartree energy: 4106.75772513522679
Exchange-correlation energy: -928.50933458635041
Total energy: -3799.94971375715431
outer SCF iter = 1 RMS gradient = 0.87E-06 energy = -3799.9497137572
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.949713757154313
MD| ***************************************************************************
MD| Step number 29292
MD| Time [fs] 14646.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.729718 22.808058
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379994971376E+04 -0.380000094302E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00238755 -3794.6987795949 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138430 -3797.7407617712 -3.04E+00
3 OT DIIS 0.15E+00 1.4 0.00054498 -3799.4135458471 -1.67E+00
4 OT DIIS 0.15E+00 1.4 0.00030611 -3799.7560583837 -3.43E-01
5 OT DIIS 0.15E+00 1.4 0.00017622 -3799.8998695513 -1.44E-01
6 OT DIIS 0.15E+00 1.4 0.00009205 -3799.9575267011 -5.77E-02
7 OT DIIS 0.15E+00 1.4 0.00005100 -3799.9724782661 -1.50E-02
8 OT DIIS 0.15E+00 1.4 0.00002680 -3799.9772267057 -4.75E-03
9 OT DIIS 0.15E+00 1.4 0.00001397 -3799.9785696272 -1.34E-03
10 OT DIIS 0.15E+00 1.4 0.00000876 -3799.9788818225 -3.12E-04
11 OT DIIS 0.15E+00 1.4 0.00000461 -3799.9790282629 -1.46E-04
12 OT DIIS 0.15E+00 1.4 0.00000300 -3799.9790616988 -3.34E-05
13 OT DIIS 0.15E+00 1.4 0.00000171 -3799.9790775338 -1.58E-05
14 OT DIIS 0.15E+00 1.4 0.00000110 -3799.9790817794 -4.25E-06
15 OT DIIS 0.15E+00 1.4 0.00000079 -3799.9790832624 -1.48E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998506 0.0000001494
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001488
Total charge density g-space grids: 0.0000001488
Overlap energy of the core charge distribution: 0.00001298564332
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.44974214399372
Hartree energy: 4106.61602510753255
Exchange-correlation energy: -928.57077911757142
Total energy: -3799.97908326237985
outer SCF iter = 1 RMS gradient = 0.79E-06 energy = -3799.9790832624
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.979083262379845
MD| ***************************************************************************
MD| Step number 29300
MD| Time [fs] 14650.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.626018 22.808155
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997908326E+04 -0.380000094044E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00233987 -3794.9324973658 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00135177 -3797.8505344149 -2.92E+00
3 OT DIIS 0.15E+00 1.4 0.00053153 -3799.4375683790 -1.59E+00
4 OT DIIS 0.15E+00 1.4 0.00029891 -3799.7610642939 -3.23E-01
5 OT DIIS 0.15E+00 1.4 0.00017498 -3799.8952422809 -1.34E-01
6 OT DIIS 0.15E+00 1.4 0.00009085 -3799.9519576060 -5.67E-02
7 OT DIIS 0.15E+00 1.4 0.00005008 -3799.9664754157 -1.45E-02
8 OT DIIS 0.15E+00 1.4 0.00002649 -3799.9710241495 -4.55E-03
9 OT DIIS 0.15E+00 1.4 0.00001386 -3799.9723287130 -1.30E-03
10 OT DIIS 0.15E+00 1.4 0.00000862 -3799.9726391516 -3.10E-04
11 OT DIIS 0.15E+00 1.4 0.00000468 -3799.9727776036 -1.38E-04
12 OT DIIS 0.15E+00 1.4 0.00000260 -3799.9728186691 -4.11E-05
13 OT DIIS 0.15E+00 1.4 0.00000165 -3799.9728293760 -1.07E-05
14 OT DIIS 0.15E+00 1.4 0.00000111 -3799.9728332202 -3.84E-06
15 OT DIIS 0.15E+00 1.4 0.00000074 -3799.9728350393 -1.82E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999997667 0.0000002333
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000002327
Total charge density g-space grids: 0.0000002327
Overlap energy of the core charge distribution: 0.00001207524517
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.57932097693811
Hartree energy: 4106.49644013527632
Exchange-correlation energy: -928.57452384473720
Total energy: -3799.97283503925610
outer SCF iter = 1 RMS gradient = 0.74E-06 energy = -3799.9728350393
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.972835039256097
MD| ***************************************************************************
MD| Step number 29308
MD| Time [fs] 14654.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.684899 22.808376
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997283504E+04 -0.380000093713E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00233304 -3794.9136853867 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00135622 -3797.8204559414 -2.91E+00
3 OT DIIS 0.15E+00 1.4 0.00053637 -3799.4309043978 -1.61E+00
4 OT DIIS 0.15E+00 1.4 0.00029860 -3799.7629822890 -3.32E-01
5 OT DIIS 0.15E+00 1.4 0.00017142 -3799.8992132220 -1.36E-01
6 OT DIIS 0.15E+00 1.4 0.00008952 -3799.9534937518 -5.43E-02
7 OT DIIS 0.15E+00 1.4 0.00004964 -3799.9676709463 -1.42E-02
8 OT DIIS 0.15E+00 1.4 0.00002605 -3799.9721827564 -4.51E-03
9 OT DIIS 0.15E+00 1.4 0.00001360 -3799.9734493611 -1.27E-03
10 OT DIIS 0.15E+00 1.4 0.00000844 -3799.9737494663 -3.00E-04
11 OT DIIS 0.15E+00 1.4 0.00000450 -3799.9738849280 -1.35E-04
12 OT DIIS 0.15E+00 1.4 0.00000302 -3799.9739160365 -3.11E-05
13 OT DIIS 0.15E+00 1.4 0.00000164 -3799.9739331744 -1.71E-05
14 OT DIIS 0.15E+00 1.4 0.00000107 -3799.9739372856 -4.11E-06
15 OT DIIS 0.15E+00 1.4 0.00000079 -3799.9739388278 -1.54E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999141 0.0000000859
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000853
Total charge density g-space grids: 0.0000000853
Overlap energy of the core charge distribution: 0.00001240213286
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.81336348917648
Hartree energy: 4107.02637552576562
Exchange-correlation energy: -928.33960586291823
Total energy: -3799.97393882782080
outer SCF iter = 1 RMS gradient = 0.79E-06 energy = -3799.9739388278
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.973938827820803
MD| ***************************************************************************
MD| Step number 29316
MD| Time [fs] 14658.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.726497 22.808484
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997393883E+04 -0.380000093395E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00240013 -3794.7150990056 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00138155 -3797.7798701211 -3.06E+00
3 OT DIIS 0.15E+00 1.4 0.00054917 -3799.4312311958 -1.65E+00
4 OT DIIS 0.15E+00 1.4 0.00030590 -3799.7772799964 -3.46E-01
5 OT DIIS 0.15E+00 1.4 0.00018014 -3799.9158758407 -1.39E-01
6 OT DIIS 0.15E+00 1.4 0.00009342 -3799.9757193342 -5.98E-02
7 OT DIIS 0.15E+00 1.4 0.00005135 -3799.9911073508 -1.54E-02
8 OT DIIS 0.15E+00 1.4 0.00002684 -3799.9959185047 -4.81E-03
9 OT DIIS 0.15E+00 1.4 0.00001380 -3799.9972566540 -1.34E-03
10 OT DIIS 0.15E+00 1.4 0.00000862 -3799.9975567391 -3.00E-04
11 OT DIIS 0.15E+00 1.4 0.00000468 -3799.9976932673 -1.37E-04
12 OT DIIS 0.15E+00 1.4 0.00000266 -3799.9977332386 -4.00E-05
13 OT DIIS 0.15E+00 1.4 0.00000163 -3799.9977447408 -1.15E-05
14 OT DIIS 0.15E+00 1.4 0.00000108 -3799.9977484185 -3.68E-06
15 OT DIIS 0.15E+00 1.4 0.00000074 -3799.9977499890 -1.57E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000002743 -0.0000002743
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000002750
Total charge density g-space grids: -0.0000002750
Overlap energy of the core charge distribution: 0.00001366995556
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.51277868587295
Hartree energy: 4105.80452799426166
Exchange-correlation energy: -928.84098595714613
Total energy: -3799.99774998903331
outer SCF iter = 1 RMS gradient = 0.74E-06 energy = -3799.9977499890
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.997749989033309
MD| ***************************************************************************
MD| Step number 29324
MD| Time [fs] 14662.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.673533 22.808586
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999774999E+04 -0.380000093357E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.4 0.00246543 -3794.3719913123 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00142977 -3797.6158397769 -3.24E+00
3 OT DIIS 0.15E+00 1.4 0.00056458 -3799.4001976496 -1.78E+00
4 OT DIIS 0.15E+00 1.4 0.00031599 -3799.7675457563 -3.67E-01
5 OT DIIS 0.15E+00 1.4 0.00018278 -3799.9193858360 -1.52E-01
6 OT DIIS 0.15E+00 1.4 0.00009616 -3799.9808277004 -6.14E-02
7 OT DIIS 0.15E+00 1.4 0.00005362 -3799.9971566444 -1.63E-02
8 OT DIIS 0.15E+00 1.4 0.00002812 -3800.0024565669 -5.30E-03
9 OT DIIS 0.15E+00 1.4 0.00001448 -3800.0039492502 -1.49E-03
10 OT DIIS 0.15E+00 1.4 0.00000919 -3800.0042793065 -3.30E-04
11 OT DIIS 0.15E+00 1.4 0.00000495 -3800.0044388828 -1.60E-04
12 OT DIIS 0.15E+00 1.4 0.00000308 -3800.0044806931 -4.18E-05
13 OT DIIS 0.15E+00 1.4 0.00000187 -3800.0044967589 -1.61E-05
14 OT DIIS 0.15E+00 1.4 0.00000122 -3800.0045019637 -5.20E-06
15 OT DIIS 0.15E+00 1.4 0.00000090 -3800.0045038513 -1.89E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000002040 -0.0000002040
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000002047
Total charge density g-space grids: -0.0000002047
Overlap energy of the core charge distribution: 0.00001116115271
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.11562053907892
Hartree energy: 4107.54399487885075
Exchange-correlation energy: -928.19004604837460
Total energy: -3800.00450385126987
outer SCF iter = 1 RMS gradient = 0.90E-06 energy = -3800.0045038513
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.004503851269874
MD| ***************************************************************************
MD| Step number 29332
MD| Time [fs] 14666.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.965057 22.808722
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380000450385E+04 -0.380000093399E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00246906 -3794.3830920163 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00143271 -3797.6369669993 -3.25E+00
3 OT DIIS 0.15E+00 1.4 0.00056271 -3799.4301438456 -1.79E+00
4 OT DIIS 0.15E+00 1.4 0.00031672 -3799.7934079428 -3.63E-01
5 OT DIIS 0.15E+00 1.4 0.00018258 -3799.9469793174 -1.54E-01
6 OT DIIS 0.15E+00 1.5 0.00009498 -3800.0091034921 -6.21E-02
7 OT DIIS 0.15E+00 1.4 0.00005261 -3800.0250625670 -1.60E-02
8 OT DIIS 0.15E+00 1.4 0.00002767 -3800.0301134098 -5.05E-03
9 OT DIIS 0.15E+00 1.4 0.00001451 -3800.0315367818 -1.42E-03
10 OT DIIS 0.15E+00 1.4 0.00000885 -3800.0318858566 -3.49E-04
11 OT DIIS 0.15E+00 1.4 0.00000470 -3800.0320339181 -1.48E-04
12 OT DIIS 0.15E+00 1.4 0.00000317 -3800.0320674438 -3.35E-05
13 OT DIIS 0.15E+00 1.4 0.00000165 -3800.0320867710 -1.93E-05
14 OT DIIS 0.15E+00 1.4 0.00000107 -3800.0320908888 -4.12E-06
15 OT DIIS 0.15E+00 1.4 0.00000077 -3800.0320924596 -1.57E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000053 -0.0000000053
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000059
Total charge density g-space grids: -0.0000000059
Overlap energy of the core charge distribution: 0.00001281232290
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.41809278207438
Hartree energy: 4106.59264701780921
Exchange-correlation energy: -928.56876068979363
Total energy: -3800.03209245956532
outer SCF iter = 1 RMS gradient = 0.77E-06 energy = -3800.0320924596
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.032092459565320
MD| ***************************************************************************
MD| Step number 29340
MD| Time [fs] 14670.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.664373 22.808823
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380003209246E+04 -0.380000093765E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00239073 -3794.7634308642 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137940 -3797.8083771764 -3.04E+00
3 OT DIIS 0.15E+00 1.4 0.00054088 -3799.4580889518 -1.65E+00
4 OT DIIS 0.15E+00 1.4 0.00030388 -3799.7928023487 -3.35E-01
5 OT DIIS 0.15E+00 1.4 0.00017688 -3799.9323030301 -1.40E-01
6 OT DIIS 0.15E+00 1.4 0.00009251 -3799.9900061358 -5.77E-02
7 OT DIIS 0.15E+00 1.4 0.00005143 -3800.0050238859 -1.50E-02
8 OT DIIS 0.15E+00 1.4 0.00002717 -3800.0098332561 -4.81E-03
9 OT DIIS 0.15E+00 1.4 0.00001407 -3800.0112118086 -1.38E-03
10 OT DIIS 0.15E+00 1.4 0.00000875 -3800.0115283511 -3.17E-04
11 OT DIIS 0.15E+00 1.4 0.00000474 -3800.0116695297 -1.41E-04
12 OT DIIS 0.15E+00 1.4 0.00000258 -3800.0117115420 -4.20E-05
13 OT DIIS 0.15E+00 1.4 0.00000167 -3800.0117216990 -1.02E-05
14 OT DIIS 0.15E+00 1.4 0.00000108 -3800.0117257118 -4.01E-06
15 OT DIIS 0.15E+00 1.4 0.00000074 -3800.0117272728 -1.56E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001144 -0.0000001144
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001150
Total charge density g-space grids: -0.0000001150
Overlap energy of the core charge distribution: 0.00001364270537
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.54899520357594
Hartree energy: 4106.48824487744787
Exchange-correlation energy: -928.57489661452530
Total energy: -3800.01172727277344
outer SCF iter = 1 RMS gradient = 0.74E-06 energy = -3800.0117272728
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3800.011727272773442
MD| ***************************************************************************
MD| Step number 29348
MD| Time [fs] 14674.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.115682 22.808976
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.380001172727E+04 -0.380000093892E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00231965 -3794.9969570135 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00134644 -3797.8696574252 -2.87E+00
3 OT DIIS 0.15E+00 1.4 0.00052972 -3799.4541689988 -1.58E+00
4 OT DIIS 0.15E+00 1.4 0.00029600 -3799.7778949327 -3.24E-01
5 OT DIIS 0.15E+00 1.4 0.00017053 -3799.9114166391 -1.34E-01
6 OT DIIS 0.15E+00 1.4 0.00008857 -3799.9652787367 -5.39E-02
7 OT DIIS 0.15E+00 1.4 0.00004882 -3799.9791029362 -1.38E-02
8 OT DIIS 0.15E+00 1.4 0.00002564 -3799.9834451589 -4.34E-03
9 OT DIIS 0.15E+00 1.4 0.00001337 -3799.9846713801 -1.23E-03
10 OT DIIS 0.15E+00 1.4 0.00000837 -3799.9849583030 -2.87E-04
11 OT DIIS 0.15E+00 1.4 0.00000446 -3799.9850914839 -1.33E-04
12 OT DIIS 0.15E+00 1.4 0.00000289 -3799.9851232635 -3.18E-05
13 OT DIIS 0.15E+00 1.4 0.00000165 -3799.9851381668 -1.49E-05
14 OT DIIS 0.15E+00 1.4 0.00000109 -3799.9851421006 -3.93E-06
15 OT DIIS 0.15E+00 1.4 0.00000080 -3799.9851436240 -1.52E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000899 -0.0000000899
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000905
Total charge density g-space grids: -0.0000000905
Overlap energy of the core charge distribution: 0.00001273139420
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.24477024562384
Hartree energy: 4107.41959305789896
Exchange-correlation energy: -928.17543527696535
Total energy: -3799.98514362402648
outer SCF iter = 1 RMS gradient = 0.80E-06 energy = -3799.9851436240
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.985143624026477
MD| ***************************************************************************
MD| Step number 29356
MD| Time [fs] 14678.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.749881 22.809086
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998514362E+04 -0.380000093707E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00235442 -3794.8674859283 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00136092 -3797.8219867935 -2.95E+00
3 OT DIIS 0.15E+00 1.4 0.00053711 -3799.4327113026 -1.61E+00
4 OT DIIS 0.15E+00 1.4 0.00030123 -3799.7646483211 -3.32E-01
5 OT DIIS 0.15E+00 1.4 0.00017467 -3799.9026828127 -1.38E-01
6 OT DIIS 0.15E+00 1.4 0.00009044 -3799.9595415918 -5.69E-02
7 OT DIIS 0.15E+00 1.4 0.00005015 -3799.9738991683 -1.44E-02
8 OT DIIS 0.15E+00 1.4 0.00002649 -3799.9784610463 -4.56E-03
9 OT DIIS 0.15E+00 1.4 0.00001388 -3799.9797606883 -1.30E-03
10 OT DIIS 0.15E+00 1.4 0.00000865 -3799.9800715695 -3.11E-04
11 OT DIIS 0.15E+00 1.4 0.00000475 -3799.9802123226 -1.41E-04
12 OT DIIS 0.15E+00 1.4 0.00000298 -3799.9802516096 -3.93E-05
13 OT DIIS 0.15E+00 1.4 0.00000196 -3799.9802663818 -1.48E-05
14 OT DIIS 0.15E+00 1.4 0.00000135 -3799.9802724276 -6.05E-06
15 OT DIIS 0.15E+00 1.4 0.00000100 -3799.9802752834 -2.86E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000965 -0.0000000965
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000971
Total charge density g-space grids: -0.0000000971
Overlap energy of the core charge distribution: 0.00001482257158
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2855.66669483484293
Hartree energy: 4105.70642947883607
Exchange-correlation energy: -928.87933003769228
Total energy: -3799.98027528341981
outer SCF iter = 1 RMS gradient = 0.10E-05 energy = -3799.9802752834
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.980275283419815
MD| ***************************************************************************
MD| Step number 29364
MD| Time [fs] 14682.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.656418 22.809186
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379998027528E+04 -0.380000093465E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00240243 -3794.6123073260 -3.79E+03
2 OT DIIS 0.15E+00 1.5 0.00139322 -3797.6933767568 -3.08E+00
3 OT DIIS 0.15E+00 1.4 0.00054784 -3799.3871272671 -1.69E+00
4 OT DIIS 0.15E+00 1.4 0.00030846 -3799.7327446530 -3.46E-01
5 OT DIIS 0.15E+00 1.4 0.00018061 -3799.8768704127 -1.44E-01
6 OT DIIS 0.15E+00 1.4 0.00009419 -3799.9377973753 -6.09E-02
7 OT DIIS 0.15E+00 1.4 0.00005192 -3799.9535854277 -1.58E-02
8 OT DIIS 0.15E+00 1.4 0.00002738 -3799.9585319089 -4.95E-03
9 OT DIIS 0.15E+00 1.4 0.00001420 -3799.9599426335 -1.41E-03
10 OT DIIS 0.15E+00 1.4 0.00000910 -3799.9602590397 -3.16E-04
11 OT DIIS 0.15E+00 1.4 0.00000503 -3799.9604157371 -1.57E-04
12 OT DIIS 0.15E+00 1.4 0.00000294 -3799.9604633586 -4.76E-05
13 OT DIIS 0.15E+00 1.4 0.00000191 -3799.9604778298 -1.45E-05
14 OT DIIS 0.15E+00 1.4 0.00000133 -3799.9604833658 -5.54E-06
15 OT DIIS 0.15E+00 1.4 0.00000098 -3799.9604859955 -2.63E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001164 -0.0000001164
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001170
Total charge density g-space grids: -0.0000001170
Overlap energy of the core charge distribution: 0.00001213968788
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2852.49077118890546
Hartree energy: 4108.03463509840731
Exchange-correlation energy: -928.01182004051566
Total energy: -3799.96048599549340
outer SCF iter = 1 RMS gradient = 0.98E-06 energy = -3799.9604859955
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.960485995493400
MD| ***************************************************************************
MD| Step number 29372
MD| Time [fs] 14686.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.592576 22.809277
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379996048600E+04 -0.380000092991E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00237128 -3794.7641609076 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137576 -3797.7649493155 -3.00E+00
3 OT DIIS 0.15E+00 1.4 0.00054086 -3799.4183269191 -1.65E+00
4 OT DIIS 0.15E+00 1.4 0.00030531 -3799.7536819695 -3.35E-01
5 OT DIIS 0.15E+00 1.4 0.00017581 -3799.8971973654 -1.44E-01
6 OT DIIS 0.15E+00 1.4 0.00009141 -3799.9550620289 -5.79E-02
7 OT DIIS 0.15E+00 1.4 0.00005108 -3799.9697822669 -1.47E-02
8 OT DIIS 0.15E+00 1.4 0.00002712 -3799.9745259317 -4.74E-03
9 OT DIIS 0.15E+00 1.4 0.00001419 -3799.9758973182 -1.37E-03
10 OT DIIS 0.15E+00 1.4 0.00000856 -3799.9762348225 -3.38E-04
11 OT DIIS 0.15E+00 1.4 0.00000451 -3799.9763741963 -1.39E-04
12 OT DIIS 0.15E+00 1.4 0.00000308 -3799.9764039875 -2.98E-05
13 OT DIIS 0.15E+00 1.4 0.00000160 -3799.9764222081 -1.82E-05
14 OT DIIS 0.15E+00 1.4 0.00000101 -3799.9764261510 -3.94E-06
15 OT DIIS 0.15E+00 1.4 0.00000072 -3799.9764275430 -1.39E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000650 -0.0000000650
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000657
Total charge density g-space grids: -0.0000000657
Overlap energy of the core charge distribution: 0.00001252827202
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.26736784358127
Hartree energy: 4106.75756590616857
Exchange-correlation energy: -928.52728943901525
Total energy: -3799.97642754297249
outer SCF iter = 1 RMS gradient = 0.72E-06 energy = -3799.9764275430
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.976427542972488
MD| ***************************************************************************
MD| Step number 29380
MD| Time [fs] 14690.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.183778 22.809438
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997642754E+04 -0.380000092705E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00232631 -3794.9679196464 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00134343 -3797.8518495748 -2.88E+00
3 OT DIIS 0.15E+00 1.4 0.00052601 -3799.4184519023 -1.57E+00
4 OT DIIS 0.15E+00 1.4 0.00029685 -3799.7346995512 -3.16E-01
5 OT DIIS 0.15E+00 1.4 0.00017160 -3799.8691980524 -1.34E-01
6 OT DIIS 0.15E+00 1.4 0.00008906 -3799.9239108187 -5.47E-02
7 OT DIIS 0.15E+00 1.4 0.00004954 -3799.9378003973 -1.39E-02
8 OT DIIS 0.15E+00 1.4 0.00002623 -3799.9422469993 -4.45E-03
9 OT DIIS 0.15E+00 1.4 0.00001355 -3799.9435306555 -1.28E-03
10 OT DIIS 0.15E+00 1.4 0.00000841 -3799.9438243923 -2.94E-04
11 OT DIIS 0.15E+00 1.4 0.00000453 -3799.9439555105 -1.31E-04
12 OT DIIS 0.15E+00 1.4 0.00000262 -3799.9439920904 -3.66E-05
13 OT DIIS 0.15E+00 1.4 0.00000169 -3799.9440026250 -1.05E-05
14 OT DIIS 0.15E+00 1.4 0.00000108 -3799.9440068027 -4.18E-06
15 OT DIIS 0.15E+00 1.4 0.00000076 -3799.9440083653 -1.56E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000906 -0.0000000906
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000912
Total charge density g-space grids: -0.0000000912
Overlap energy of the core charge distribution: 0.00001303812477
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.00585972512545
Hartree energy: 4106.96282795041043
Exchange-correlation energy: -928.43862469699570
Total energy: -3799.94400836531304
outer SCF iter = 1 RMS gradient = 0.76E-06 energy = -3799.9440083653
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.944008365313039
MD| ***************************************************************************
MD| Step number 29388
MD| Time [fs] 14694.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.727176 22.809662
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379994400837E+04 -0.380000092040E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00236308 -3794.7595474309 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137170 -3797.7410167768 -2.98E+00
3 OT DIIS 0.15E+00 1.4 0.00053788 -3799.3851559087 -1.64E+00
4 OT DIIS 0.15E+00 1.4 0.00030388 -3799.7170449702 -3.32E-01
5 OT DIIS 0.15E+00 1.4 0.00017558 -3799.8582147495 -1.41E-01
6 OT DIIS 0.15E+00 1.4 0.00009046 -3799.9159062943 -5.77E-02
7 OT DIIS 0.15E+00 1.4 0.00005023 -3799.9302671276 -1.44E-02
8 OT DIIS 0.15E+00 1.4 0.00002690 -3799.9348265630 -4.56E-03
9 OT DIIS 0.15E+00 1.4 0.00001421 -3799.9361774153 -1.35E-03
10 OT DIIS 0.15E+00 1.4 0.00000877 -3799.9365119765 -3.35E-04
11 OT DIIS 0.15E+00 1.4 0.00000475 -3799.9366593655 -1.47E-04
12 OT DIIS 0.15E+00 1.4 0.00000321 -3799.9366949618 -3.56E-05
13 OT DIIS 0.15E+00 1.4 0.00000193 -3799.9367138202 -1.89E-05
14 OT DIIS 0.15E+00 1.4 0.00000133 -3799.9367197133 -5.89E-06
15 OT DIIS 0.15E+00 1.4 0.00000099 -3799.9367223903 -2.68E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000080 -0.0000000080
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000086
Total charge density g-space grids: -0.0000000086
Overlap energy of the core charge distribution: 0.00001148639745
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.46215103165059
Hartree energy: 4107.31962021923118
Exchange-correlation energy: -928.24442074559170
Total energy: -3799.93672239029092
outer SCF iter = 1 RMS gradient = 0.99E-06 energy = -3799.9367223903
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.936722390290925
MD| ***************************************************************************
MD| Step number 29396
MD| Time [fs] 14698.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.573230 22.809751
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379993672239E+04 -0.380000091291E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00241804 -3794.5543033475 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140282 -3797.6759534115 -3.12E+00
3 OT DIIS 0.15E+00 1.4 0.00054676 -3799.3935739092 -1.72E+00
4 OT DIIS 0.15E+00 1.4 0.00030984 -3799.7351809344 -3.42E-01
5 OT DIIS 0.15E+00 1.4 0.00017875 -3799.8824416527 -1.47E-01
6 OT DIIS 0.15E+00 1.4 0.00009283 -3799.9420210924 -5.96E-02
7 OT DIIS 0.15E+00 1.4 0.00005213 -3799.9571084271 -1.51E-02
8 OT DIIS 0.15E+00 1.4 0.00002760 -3799.9620708986 -4.96E-03
9 OT DIIS 0.15E+00 1.4 0.00001442 -3799.9634992769 -1.43E-03
10 OT DIIS 0.15E+00 1.4 0.00000898 -3799.9638365105 -3.37E-04
11 OT DIIS 0.15E+00 1.4 0.00000480 -3799.9639901823 -1.54E-04
12 OT DIIS 0.15E+00 1.4 0.00000311 -3799.9640274904 -3.73E-05
13 OT DIIS 0.15E+00 1.4 0.00000193 -3799.9640440167 -1.65E-05
14 OT DIIS 0.15E+00 1.4 0.00000129 -3799.9640498311 -5.81E-06
15 OT DIIS 0.15E+00 1.4 0.00000096 -3799.9640521665 -2.34E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999999906 0.0000000094
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000000087
Total charge density g-space grids: 0.0000000087
Overlap energy of the core charge distribution: 0.00001381201215
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.94971901671443
Hartree energy: 4106.23706638172007
Exchange-correlation energy: -928.67676699496792
Total energy: -3799.96405216649873
outer SCF iter = 1 RMS gradient = 0.96E-06 energy = -3799.9640521665
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.964052166498732
MD| ***************************************************************************
MD| Step number 29404
MD| Time [fs] 14702.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.687159 22.809853
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379996405217E+04 -0.380000090861E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00241375 -3794.5594447614 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00140113 -3797.6717891879 -3.11E+00
3 OT DIIS 0.15E+00 1.4 0.00054587 -3799.3854185680 -1.71E+00
4 OT DIIS 0.15E+00 1.4 0.00031089 -3799.7260884597 -3.41E-01
5 OT DIIS 0.15E+00 1.4 0.00018230 -3799.8724519397 -1.46E-01
6 OT DIIS 0.15E+00 1.4 0.00009442 -3799.9347129366 -6.23E-02
7 OT DIIS 0.15E+00 1.4 0.00005235 -3799.9504363015 -1.57E-02
8 OT DIIS 0.15E+00 1.4 0.00002782 -3799.9554459427 -5.01E-03
9 OT DIIS 0.15E+00 1.4 0.00001450 -3799.9569079949 -1.46E-03
10 OT DIIS 0.15E+00 1.4 0.00000919 -3799.9572444121 -3.36E-04
11 OT DIIS 0.15E+00 1.4 0.00000503 -3799.9574038968 -1.59E-04
12 OT DIIS 0.15E+00 1.4 0.00000285 -3799.9574516794 -4.78E-05
13 OT DIIS 0.15E+00 1.4 0.00000183 -3799.9574648355 -1.32E-05
14 OT DIIS 0.15E+00 1.4 0.00000126 -3799.9574696830 -4.85E-06
15 OT DIIS 0.15E+00 1.4 0.00000090 -3799.9574719893 -2.31E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998937 0.0000001063
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001057
Total charge density g-space grids: 0.0000001057
Overlap energy of the core charge distribution: 0.00001235789771
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.47000622048654
Hartree energy: 4107.32799319870901
Exchange-correlation energy: -928.28139938442087
Total energy: -3799.95747198930621
outer SCF iter = 1 RMS gradient = 0.90E-06 energy = -3799.9574719893
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.957471989306214
MD| ***************************************************************************
MD| Step number 29412
MD| Time [fs] 14706.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 23.536728 22.809938
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379995747199E+04 -0.380000090355E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00236042 -3794.8152634382 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00137176 -3797.7914325644 -2.98E+00
3 OT DIIS 0.15E+00 1.4 0.00053761 -3799.4376317650 -1.65E+00
4 OT DIIS 0.15E+00 1.4 0.00030514 -3799.7693393740 -3.32E-01
5 OT DIIS 0.15E+00 1.4 0.00017452 -3799.9140211915 -1.45E-01
6 OT DIIS 0.15E+00 2.5 0.00009072 -3799.9708296495 -5.68E-02
7 OT DIIS 0.15E+00 1.7 0.00005075 -3799.9852278908 -1.44E-02
8 OT DIIS 0.15E+00 1.4 0.00002683 -3799.9899044495 -4.68E-03
9 OT DIIS 0.15E+00 1.4 0.00001399 -3799.9912536391 -1.35E-03
10 OT DIIS 0.15E+00 1.4 0.00000877 -3799.9915689346 -3.15E-04
11 OT DIIS 0.15E+00 1.4 0.00000464 -3799.9917161804 -1.47E-04
12 OT DIIS 0.15E+00 1.4 0.00000296 -3799.9917510376 -3.49E-05
13 OT DIIS 0.15E+00 1.4 0.00000179 -3799.9917656895 -1.47E-05
14 OT DIIS 0.15E+00 1.4 0.00000112 -3799.9917705162 -4.83E-06
15 OT DIIS 0.15E+00 1.4 0.00000081 -3799.9917720806 -1.56E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000028 -0.0000000028
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000034
Total charge density g-space grids: -0.0000000034
Overlap energy of the core charge distribution: 0.00001132696554
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.03026246374884
Hartree energy: 4106.89864261089679
Exchange-correlation energy: -928.44660410024653
Total energy: -3799.99177208061383
outer SCF iter = 1 RMS gradient = 0.81E-06 energy = -3799.9917720806
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.991772080613828
MD| ***************************************************************************
MD| Step number 29420
MD| Time [fs] 14710.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 26.730370 22.810394
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379999177208E+04 -0.380000090249E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.4 0.00234321 -3794.9157894971 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00135525 -3797.8437843082 -2.93E+00
3 OT DIIS 0.15E+00 1.4 0.00053049 -3799.4406429591 -1.60E+00
4 OT DIIS 0.15E+00 1.4 0.00029830 -3799.7626753540 -3.22E-01
5 OT DIIS 0.15E+00 1.4 0.00017384 -3799.8969438378 -1.34E-01
6 OT DIIS 0.15E+00 1.4 0.00009034 -3799.9529260962 -5.60E-02
7 OT DIIS 0.15E+00 1.4 0.00004980 -3799.9672837847 -1.44E-02
8 OT DIIS 0.15E+00 1.4 0.00002628 -3799.9717772943 -4.49E-03
9 OT DIIS 0.15E+00 1.4 0.00001362 -3799.9730674895 -1.29E-03
10 OT DIIS 0.15E+00 1.4 0.00000860 -3799.9733608019 -2.93E-04
11 OT DIIS 0.15E+00 1.4 0.00000470 -3799.9734987787 -1.38E-04
12 OT DIIS 0.15E+00 1.4 0.00000263 -3799.9735404168 -4.16E-05
13 OT DIIS 0.15E+00 1.4 0.00000171 -3799.9735514781 -1.11E-05
14 OT DIIS 0.15E+00 1.4 0.00000115 -3799.9735558101 -4.33E-06
15 OT DIIS 0.15E+00 1.4 0.00000083 -3799.9735576677 -1.86E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000001074 -0.0000001074
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000001080
Total charge density g-space grids: -0.0000001080
Overlap energy of the core charge distribution: 0.00001371068901
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.83205753405855
Hartree energy: 4107.05008338298103
Exchange-correlation energy: -928.38162791340210
Total energy: -3799.97355766765168
outer SCF iter = 1 RMS gradient = 0.83E-06 energy = -3799.9735576677
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.973557667651676
MD| ***************************************************************************
MD| Step number 29428
MD| Time [fs] 14714.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.419870 22.810698
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997355767E+04 -0.380000089931E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00232049 -3794.9820884076 -3.79E+03
2 OT DIIS 0.15E+00 1.3 0.00134652 -3797.8566351181 -2.87E+00
3 OT DIIS 0.15E+00 1.4 0.00052856 -3799.4412059452 -1.58E+00
4 OT DIIS 0.15E+00 1.4 0.00029676 -3799.7630713057 -3.22E-01
5 OT DIIS 0.15E+00 1.4 0.00017007 -3799.8986079866 -1.36E-01
6 OT DIIS 0.15E+00 1.4 0.00008784 -3799.9525356711 -5.39E-02
7 OT DIIS 0.15E+00 1.4 0.00004883 -3799.9660329698 -1.35E-02
8 OT DIIS 0.15E+00 1.4 0.00002589 -3799.9703424597 -4.31E-03
9 OT DIIS 0.15E+00 1.4 0.00001348 -3799.9715859346 -1.24E-03
10 OT DIIS 0.15E+00 1.4 0.00000829 -3799.9718805557 -2.95E-04
11 OT DIIS 0.15E+00 1.4 0.00000437 -3799.9720101245 -1.30E-04
12 OT DIIS 0.15E+00 1.4 0.00000286 -3799.9720396384 -2.95E-05
13 OT DIIS 0.15E+00 1.4 0.00000166 -3799.9720537225 -1.41E-05
14 OT DIIS 0.15E+00 1.4 0.00000107 -3799.9720576578 -3.94E-06
15 OT DIIS 0.15E+00 1.4 0.00000076 -3799.9720591321 -1.47E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1780.0000000367 -0.0000000367
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: -0.0000000373
Total charge density g-space grids: -0.0000000373
Overlap energy of the core charge distribution: 0.00001281257053
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.37275441387374
Hartree energy: 4106.64265845732098
Exchange-correlation energy: -928.51340043384960
Total energy: -3799.97205913206290
outer SCF iter = 1 RMS gradient = 0.76E-06 energy = -3799.9720591321
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.972059132062896
MD| ***************************************************************************
MD| Step number 29436
MD| Time [fs] 14718.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 24.874760 22.810937
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997205913E+04 -0.380000089596E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00229542 -3795.0979555570 -3.80E+03
2 OT DIIS 0.15E+00 1.3 0.00133099 -3797.9095127051 -2.81E+00
3 OT DIIS 0.15E+00 1.4 0.00052157 -3799.4560427049 -1.55E+00
4 OT DIIS 0.15E+00 1.4 0.00029434 -3799.7680021569 -3.12E-01
5 OT DIIS 0.15E+00 1.4 0.00016818 -3799.9020903476 -1.34E-01
6 OT DIIS 0.15E+00 1.4 0.00008686 -3799.9550567066 -5.30E-02
7 OT DIIS 0.15E+00 1.4 0.00004856 -3799.9683031165 -1.32E-02
8 OT DIIS 0.15E+00 1.4 0.00002568 -3799.9726053608 -4.30E-03
9 OT DIIS 0.15E+00 1.4 0.00001328 -3799.9738430453 -1.24E-03
10 OT DIIS 0.15E+00 1.4 0.00000798 -3799.9741386178 -2.96E-04
11 OT DIIS 0.15E+00 1.4 0.00000429 -3799.9742566200 -1.18E-04
12 OT DIIS 0.15E+00 1.4 0.00000286 -3799.9742844606 -2.78E-05
13 OT DIIS 0.15E+00 1.4 0.00000142 -3799.9743003546 -1.59E-05
14 OT DIIS 0.15E+00 1.4 0.00000091 -3799.9743033846 -3.03E-06
*** SCF run converged in 14 steps ***
Electronic density on regular grids: -1779.9999998632 0.0000001368
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001361
Total charge density g-space grids: 0.0000001361
Overlap energy of the core charge distribution: 0.00001297474653
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2854.25803036723482
Hartree energy: 4106.73492832634565
Exchange-correlation energy: -928.49319067098725
Total energy: -3799.97430338463892
outer SCF iter = 1 RMS gradient = 0.91E-06 energy = -3799.9743033846
outer SCF loop converged in 1 iterations or 14 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.974303384638915
MD| ***************************************************************************
MD| Step number 29444
MD| Time [fs] 14722.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 29.150736 22.811673
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379997430338E+04 -0.380000089287E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.3 0.00233061 -3794.9145355729 -3.79E+03
2 OT DIIS 0.15E+00 1.4 0.00134958 -3797.8122431165 -2.90E+00
3 OT DIIS 0.15E+00 1.4 0.00052830 -3799.3983542966 -1.59E+00
4 OT DIIS 0.15E+00 1.4 0.00029958 -3799.7170266879 -3.19E-01
5 OT DIIS 0.15E+00 1.4 0.00017495 -3799.8531189233 -1.36E-01
6 OT DIIS 0.15E+00 1.4 0.00008994 -3799.9106843065 -5.76E-02
7 OT DIIS 0.15E+00 1.4 0.00004996 -3799.9249033700 -1.42E-02
8 OT DIIS 0.15E+00 1.4 0.00002659 -3799.9294366856 -4.53E-03
9 OT DIIS 0.15E+00 1.4 0.00001385 -3799.9307595727 -1.32E-03
10 OT DIIS 0.15E+00 1.4 0.00000862 -3799.9310690597 -3.09E-04
11 OT DIIS 0.15E+00 1.4 0.00000462 -3799.9312089248 -1.40E-04
12 OT DIIS 0.15E+00 1.4 0.00000281 -3799.9312453243 -3.64E-05
13 OT DIIS 0.15E+00 1.4 0.00000173 -3799.9312580150 -1.27E-05
14 OT DIIS 0.15E+00 1.4 0.00000114 -3799.9312621813 -4.17E-06
15 OT DIIS 0.15E+00 1.4 0.00000079 -3799.9312638885 -1.71E-06
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -1779.9999998112 0.0000001888
Core density on regular grids: 1779.9999999994 -0.0000000006
Total charge density on r-space grids: 0.0000001882
Total charge density g-space grids: 0.0000001882
Overlap energy of the core charge distribution: 0.00001372080944
Self energy of the core charge distribution: -9832.47408438197817
Core Hamiltonian energy: 2853.87409452118891
Hartree energy: 4107.07252157794392
Exchange-correlation energy: -928.40380932647849
Total energy: -3799.93126388851442
outer SCF iter = 1 RMS gradient = 0.79E-06 energy = -3799.9312638885
outer SCF loop converged in 1 iterations or 15 steps
The electron density is written in cube file format to the file:
ffresult.cube
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -3799.931263888514422
MD| ***************************************************************************
MD| Step number 29452
MD| Time [fs] 14726.000000
MD| Conserved quantity [hartree] 0.000000000000E+00
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 25.971671 22.812040
MD| Energy drift per atom [K] 0.000000000000E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.379993126389E+04 -0.380000088480E+04
MD| ***************************************************************************
Number of electrons: 1780
Number of occupied orbitals: 890
Number of molecular orbitals: 890
Number of orbital functions: 5133
Number of independent orbital functions: 5133
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
-------------- next part --------------
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 350
NGRIDS 4
REL_CUTOFF 40
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
&END QS
&SCF
SCF_GUESS ATOMIC
MAX_SCF 15
&OT
PRECONDITIONER FULL_KINETIC
MINIMIZER DIIS
&END
EPS_SCF 1.0E-6
&OUTER_SCF
MAX_SCF 20
EPS_SCF 1.0E-6
&END
&PRINT
&RESTART
&EACH
MD 0
&END EACH
&END
&END
&END SCF
&PRINT
&E_DENSITY_CUBE
STRIDE 1 1 1
FILENAME =ffresult.cube
APPEND
&END
&END PRINT
&XC
&XC_FUNCTIONAL BLYP
&END XC_FUNCTIONAL
&XC_GRID
XC_DERIV NN10_SMOOTH
XC_SMOOTH_RHO NN10
&END XC_GRID
&END XC
&END DFT
&SUBSYS
&CELL
ABC 20.11 21.16 20.23
&END CELL
&COORD
@INCLUDE molecule.xyz
&END COORD
&KIND C
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-BLYP-q4
&END KIND
&KIND H
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-BLYP-q1
&END KIND
&KIND O
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-BLYP-q6
&END KIND
&KIND N
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-BLYP-q5
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT ybulk
RUN_TYPE MD
PRINT_LEVEL LOW
FFTW_PLAN_TYPE EXHAUSTIVE
&END GLOBAL
&MOTION
&MD
ENSEMBLE REFTRAJ
STEPS 2000
&REFTRAJ
EVAL_ENERGY_FORCES
FIRST_SNAPSHOT 3193
LAST_SNAPSHOT 19185 # 1 + 1999*8
STRIDE 8
TRAJ_FILE_NAME PropOx-pos-1.xyz
&END REFTRAJ
&END MD
&PRINT
&RESTART
&EACH
MD 0
&END EACH
&END RESTART
&RESTART_HISTORY
&EACH
MD 0
&END EACH
&END RESTART_HISTORY
&END PRINT
&END MOTION
-------------- next part --------------
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