how to run MD in 20000 steps continuously
Andre
2052015... at stu.xmu.edu.cn
Sun Aug 14 05:23:14 UTC 2016
Dear all
I'm attemping to run MD about pure 9-CH4 in *20000* steps, but it
ended in 193 steps, then I added the keyword "EXT_RESTART" and ran it
again. However, it did not work and stopped in 381 steps again, the same
situation occured in 583 steps, also. So, I will really appreciate it if
everyone can give me some advices about how to run MD in 20000 steps
continuously .
Here is my ch4.inp file below:
&FORCE_EVAL
METHOD QS
&DFT
* WFN_RESTART_FILE_NAME ch4-blyp-8atm-9-RESTART.wfn*
BASIS_SET_FILE_NAME /share/apps/CP2K/data/BASIS_MOLOPT
POTENTIAL_FILE_NAME /share/apps/CP2K/data/POTENTIAL
CHARGE 0
MULTIPLICITY 1
&SCF
* SCF_GUESS RESTART*
EPS_SCF 1.0E-6
MAX_SCF 50
&OUTER_SCF
MAX_SCF 10
&END OUTER_SCF
&OT
# My scheme
PRECONDITIONER FULL_SINGLE_INVERSE
MINIMIZER DIIS
N_DIIS 7
&END OT
&PRINT
&RESTART
&EACH
MD 20
&END EACH
&END RESTART
&RESTART_HISTORY OFF
&END RESTART_HISTORY
&END PRINT
&END SCF
&QS
METHOD GAPW
# My scheme
EPS_DEFAULT 1.0E-12
EPS_PGF_ORB 1.0E-32
EPS_FILTER_MATRIX 0.0E+0
&END QS
&MGRID
COMMENSURATE
CUTOFF 300
&END MGRID
&POISSON
POISSON_SOLVER MULTIPOLE
PERIODIC NONE
&MULTIPOLE
RCUT 40
&END MULTIPOLE
&END POISSON
&XC
&XC_FUNCTIONAL BLYP
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 35.749 35.749 35.749
&END CELL
&COORD
C 14.303 20.978 2.825
H 13.587 20.244 3.251
H 15.054 20.445 2.204
H 13.754 21.707 2.195
H 14.818 21.514 3.649
C 13.800 20.320 17.888
H 13.250 19.361 17.784
H 14.874 20.157 17.664
H 13.383 21.064 17.178
H 13.691 20.697 18.926
C 30.099 16.268 8.538
H 30.242 15.666 7.617
H 29.563 17.205 8.286
H 29.503 15.686 9.271
H 31.087 16.514 8.978
C 26.865 15.509 7.180
H 25.807 15.352 6.887
H 27.090 16.595 7.180
H 27.031 15.097 8.197
H 27.531 14.993 6.459
C 26.768 17.544 10.237
H 26.640 18.192 11.129
H 27.349 18.090 9.465
H 27.312 16.622 10.525
H 25.773 17.274 9.828
C 10.774 21.688 3.506
H 9.706 21.982 3.560
H 10.975 21.201 2.530
H 11.413 22.590 3.608
H 11.004 20.979 4.327
C 23.175 34.392 2.924
H 22.165 34.655 3.298
H 23.658 33.685 3.629
H 23.087 33.916 1.925
H 23.790 35.311 2.842
C 20.952 27.996 26.142
H 20.085 27.995 26.835
H 20.979 28.956 25.586
H 21.889 27.880 26.724
H 20.854 27.156 25.425
C 30.044 18.213 11.622
H 31.141 18.294 11.772
H 29.748 17.144 11.629
H 29.517 18.747 12.439
H 29.771 18.667 10.647
&end COORD
&KIND H
BASIS_SET DZVP-MOLOPT-SR-GTH-q1
POTENTIAL GTH-BLYP-q1
&END KIND
&KIND C
BASIS_SET DZVP-MOLOPT-SR-GTH-q4
POTENTIAL GTH-BLYP-q4
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT ch4-blyp-8atm-9
RUN_TYPE MD
PRINT_LEVEL LOW
EXTENDED_FFT_LENGTHS
&TIMINGS
THRESHOLD 0.000001
&END
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVT
*STEPS 20000*
TIMESTEP 0.5
TEMPERATURE 298.15
&THERMOSTAT
TYPE NOSE
REGION GLOBAL
&NOSE
LENGTH 5
YOSHIDA 3
TIMECON 1000
MTS 2
&END NOSE
&END THERMOSTAT
&END MD
&END MOTION
*&EXT_RESTART*
* EXTERNAL_FILE ch4-blyp-8atm-9-1.restart*
*&END*
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*******************************************************************************
* RESTART INFORMATION *
*******************************************************************************
* *
* RESTART FILE NAME: ch4-blyp-8atm-9-1.restart *
* *
* RESTARTED QUANTITIES: *
* CELL *
* COORDINATES *
* RANDOM NUMBER GENERATOR *
* VELOCITIES *
* MD COUNTERS *
* MD AVERAGES *
* PARTICLE THERMOSTAT *
* REAL TIME PROPAGATION *
* PINT BEAD POSITIONS *
* PINT BEAD VELOCITIES *
* PINT NOSE THERMOSTAT *
* PINT GLE THERMOSTAT *
* HELIUM BEAD POSITIONS *
* HELIUM PERMUTATION STATE *
* HELIUM FORCES ON SOLUTE *
* HELIUM RNG STATE *
*******************************************************************************
DBCSR| Multiplication driver BLAS
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Maximum elements for images UNLIMITED
DBCSR| Randmat seed 12341313
DBCSR| Multiplication size stacks 3
DBCSR| Use MPI memory allocation T
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
**** **** ****** ** PROGRAM STARTED AT 2016-08-12 09:49:13.622
***** ** *** *** ** PROGRAM STARTED ON compute-1-5.local
** **** ****** PROGRAM STARTED BY dcui
***** ** ** ** ** PROGRAM PROCESS ID 30760
**** ** ******* ** PROGRAM STARTED IN /home/dcui
CP2K| version string: CP2K version 3.0
CP2K| source code revision number: svn:16458
CP2K| cp2kflags: libint fftw3 parallel mpi2 scalapack libderiv_max_am1=6 libint
CP2K| _max_am=7
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Mon Aug 1 10:27:30 CST 2016
CP2K| Program compiled on snode.xmu.edu.cn
CP2K| Program compiled for Linux-x86-64-intel
CP2K| Data directory path /home/anan/soft/CP2K/cp2k-3.0/data
CP2K| Input file name ch4-blyp-8atm-9.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name /share/apps/CP2K/data/POTENTIAL
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name ch4-blyp-8atm-9
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. SL
GLOBAL| Run type MD
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths T
GLOBAL| Global print level LOW
GLOBAL| Total number of message passing processes 16
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name : Intel(R) Xeon(R) CPU E5-2670 0 @ 2.60GHz
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 49533856 49533856 49533856 49533856
MEMORY| MemFree 48243012 48243012 48243012 48243012
MEMORY| Buffers 56680 56680 56680 56680
MEMORY| Cached 137388 137388 137388 137388
MEMORY| Slab 91056 91056 91056 91056
MEMORY| SReclaimable 42336 42336 42336 42336
MEMORY| MemLikelyFree 48479416 48479416 48479416 48479416
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K Developers Group (2000 - 2015) **
** **
*******************************************************************************
SCF PARAMETERS Density guess: RESTART
--------------------------------------------------------
max_scf: 50
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-05
max_scf 10
No outer loop optimization
step_size 5.00E-01
MD| Molecular Dynamics Protocol
MD| Ensemble Type NVT
MD| Number of Time Steps 30000
MD| Time Step [fs] 0.50
MD| Temperature [K] 298.15
MD| Temperature tolerance [K] 0.00
MD| Print MD information every 1 step(s)
MD| File type Print frequency[steps] File names
MD| Coordinates 1 ch4-blyp-8atm-9-pos-1.xyz
MD| Velocities 1 ch4-blyp-8atm-9-vel-1.xyz
MD| Energies 1 ch4-blyp-8atm-9-1.ener
MD| Dump 20 ch4-blyp-8atm-9-1.restart
ROT| Rotational Analysis Info
ROT| Principal axes and moments of inertia in atomic units:
ROT| 1 2 3
ROT| EIGENVALUES 0.835099918E+08 0.849753989E+08 0.108149926E+09
ROT| X -0.048585475 -0.889168702 -0.454992826
ROT| Y 0.108661206 0.448121778 -0.887344135
ROT| Z 0.992890827 -0.092552105 0.074845934
ROT| Numer of Rotovibrational vectors: 6
Calculation of degrees of freedom
Number of atoms: 45
Number of Intramolecular constraints: 0
Number of Intermolecular constraints: 0
Invariants(translation + rotations): 3
Degrees of freedom: 132
Restraints Information
Number of Intramolecular restraints: 0
Number of Intermolecular restraints: 0
THERMOSTAT| Thermostat Info for PARTICLES
THERMOSTAT| Type of thermostat Nose-Hoover-Chains
THERMOSTAT| Nose-Hoover-Chain length 5
THERMOSTAT| Nose-Hoover-Chain time constant [ fs] 1000.00
THERMOSTAT| Order of Yoshida integrator 3
THERMOSTAT| Number of multiple time steps 2
THERMOSTAT| Initial Potential Energy 0.001377
THERMOSTAT| Initial Kinetic Energy 0.000165
THERMOSTAT| End of Thermostat Info for PARTICLES
************************** Velocities initialization **************************
Initial Temperature 252.68 K
COM velocity: 0.000000258209 0.000000175329 -0.000000441545
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
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_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000041150
1 OT DIIS 0.80E-01 14.2 0.00000007 -72.4521296867 -7.25E+01
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -71.0257064925 0.9742935075
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -179.9235283500 -178.9492262860
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000085565
Total charge density (r-space): -0.0000085565
Total Rho_soft + Rho0_soft (g-space): -0.0000087977
Overlap energy of the core charge distribution: 0.00001039730355
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.75680716982440
Hartree energy: 122.30227659717548
Exchange-correlation energy: -27.57794217921676
GAPW| Exc from hard and soft atomic rho1: -0.72700818900793
GAPW| local Eh = 1 center integrals: -51.27030944385108
Total energy: -72.45212968670657
outer SCF iter = 1 RMS gradient = 0.74E-07 energy = -72.4521296867
outer SCF loop converged in 1 iterations or 1 steps
Decoupling Energy: 0.0000041150
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.452129686710549
MD_ENERGIES| Initialization proceeding
******************************** GO CP2K GO! **********************************
INITIAL POTENTIAL ENERGY[hartree] = -0.724521296867E+02
INITIAL KINETIC ENERGY[hartree] = 0.528134925613E-01
INITIAL TEMPERATURE[K] = 252.684
INITIAL VOLUME[bohr^3] = 0.308310489253E+06
INITIAL CELL LNTHS[bohr] = 0.6755582E+02 0.6755582E+02 0.6755582E+02
INITIAL CELL ANGLS[deg] = 0.9000000E+02 0.9000000E+02 0.9000000E+02
******************************** GO CP2K GO! **********************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000039253
1 OT DIIS 0.80E-01 13.1 0.00051328 -72.4536290766 -7.25E+01
Decoupling Energy: 0.0000040094
2 OT DIIS 0.80E-01 16.4 0.00033939 -72.4538149493 -1.86E-04
Decoupling Energy: 0.0000040925
3 OT DIIS 0.80E-01 15.9 0.00010347 -72.4539663811 -1.51E-04
Decoupling Energy: 0.0000040622
4 OT DIIS 0.80E-01 15.7 0.00002816 -72.4539813218 -1.49E-05
Decoupling Energy: 0.0000040688
5 OT DIIS 0.80E-01 16.3 0.00000605 -72.4539825293 -1.21E-06
Decoupling Energy: 0.0000040684
6 OT DIIS 0.80E-01 16.1 0.00000101 -72.4539825829 -5.35E-08
Decoupling Energy: 0.0000040687
7 OT DIIS 0.80E-01 15.9 0.00000060 -72.4539825839 -9.93E-10
*** SCF run converged in 7 steps ***
Electronic density on regular grids: -71.0204556346 0.9795443654
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -181.0772946270 -180.0977417987
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000084629
Total charge density (r-space): -0.0000084629
Total Rho_soft + Rho0_soft (g-space): -0.0000087030
Overlap energy of the core charge distribution: 0.00001105243997
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.89785407381923
Hartree energy: 122.18933150868344
Exchange-correlation energy: -27.61986867447469
GAPW| Exc from hard and soft atomic rho1: -0.73138622161878
GAPW| local Eh = 1 center integrals: -51.25396028377192
Total energy: -72.45398258385698
outer SCF iter = 1 RMS gradient = 0.60E-06 energy = -72.4539825839
outer SCF loop converged in 1 iterations or 7 steps
Decoupling Energy: 0.0000040687
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.453982584414561
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 381
TIME [fs] = 190.500000
CONSERVED QUANTITY [hartree] = -0.723978376172E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 162.65 108.05
ENERGY DRIFT PER ATOM [K] = 0.736501906916E+00 0.132728000292E+01
POTENTIAL ENERGY[hartree] = -0.724539825844E+02 -0.724457006876E+02
KINETIC ENERGY [hartree] = 0.546010206133E-01 0.468918514969E-01
TEMPERATURE [K] = 261.237 224.352
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000040293
1 OT DIIS 0.80E-01 13.5 0.00009912 -72.4546376510 -7.25E+01
Decoupling Energy: 0.0000040232
2 OT DIIS 0.80E-01 16.1 0.00006552 -72.4546445899 -6.94E-06
Decoupling Energy: 0.0000040168
3 OT DIIS 0.80E-01 16.3 0.00001810 -72.4546502172 -5.63E-06
Decoupling Energy: 0.0000040185
4 OT DIIS 0.80E-01 16.3 0.00000514 -72.4546506550 -4.38E-07
Decoupling Energy: 0.0000040178
5 OT DIIS 0.80E-01 15.9 0.00000106 -72.4546506956 -4.06E-08
Decoupling Energy: 0.0000040178
6 OT DIIS 0.80E-01 16.3 0.00000016 -72.4546506973 -1.64E-09
*** SCF run converged in 6 steps ***
Electronic density on regular grids: -71.0154849955 0.9845150045
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -182.1698509915 -181.1853276200
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000083670
Total charge density (r-space): -0.0000083670
Total Rho_soft + Rho0_soft (g-space): -0.0000086073
Overlap energy of the core charge distribution: 0.00001174356961
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.03214751991700
Hartree energy: 122.08269221863725
Exchange-correlation energy: -27.65952647722305
GAPW| Exc from hard and soft atomic rho1: -0.73554736224340
GAPW| local Eh = 1 center integrals: -51.23846430097336
Total energy: -72.45465069725017
outer SCF iter = 1 RMS gradient = 0.16E-06 energy = -72.4546506973
outer SCF loop converged in 1 iterations or 6 steps
Decoupling Energy: 0.0000040178
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.454650697289154
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 382
TIME [fs] = 191.000000
CONSERVED QUANTITY [hartree] = -0.723978800524E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 113.59 108.06
ENERGY DRIFT PER ATOM [K] = 0.438724631655E+00 0.132495394174E+01
POTENTIAL ENERGY[hartree] = -0.724546506973E+02 -0.724457241169E+02
KINETIC ENERGY [hartree] = 0.552244670485E-01 0.469136646266E-01
TEMPERATURE [K] = 264.219 224.457
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000039903
1 OT DIIS 0.80E-01 13.1 0.00004834 -72.4535019747 -7.25E+01
Decoupling Energy: 0.0000039811
2 OT DIIS 0.80E-01 16.2 0.00002926 -72.4535035620 -1.59E-06
Decoupling Energy: 0.0000039735
3 OT DIIS 0.80E-01 16.4 0.00000997 -72.4535045460 -9.84E-07
Decoupling Energy: 0.0000039752
4 OT DIIS 0.80E-01 16.2 0.00000187 -72.4535046808 -1.35E-07
Decoupling Energy: 0.0000039747
5 OT DIIS 0.80E-01 16.5 0.00000039 -72.4535046864 -5.56E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0111450197 0.9888549803
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -183.1193465731 -182.1304833228
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000082701
Total charge density (r-space): -0.0000082701
Total Rho_soft + Rho0_soft (g-space): -0.0000085117
Overlap energy of the core charge distribution: 0.00001261344935
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.15055346419348
Hartree energy: 121.99007138501162
Exchange-correlation energy: -27.69407305051644
GAPW| Exc from hard and soft atomic rho1: -0.73920706832735
GAPW| local Eh = 1 center integrals: -51.22489799124895
Total energy: -72.45350468637253
outer SCF iter = 1 RMS gradient = 0.39E-06 energy = -72.4535046864
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000039747
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.453504686589497
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 383
TIME [fs] = 191.500000
CONSERVED QUANTITY [hartree] = -0.723978767605E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 97.49 108.03
ENERGY DRIFT PER ATOM [K] = 0.461824879851E+00 0.132270034105E+01
POTENTIAL ENERGY[hartree] = -0.724535046866E+02 -0.724457444318E+02
KINETIC ENERGY [hartree] = 0.540795307303E-01 0.469323744598E-01
TEMPERATURE [K] = 258.742 224.546
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000039492
1 OT DIIS 0.80E-01 13.5 0.00004467 -72.4506149772 -7.25E+01
Decoupling Energy: 0.0000039402
2 OT DIIS 0.80E-01 16.4 0.00002740 -72.4506163403 -1.36E-06
Decoupling Energy: 0.0000039328
3 OT DIIS 0.80E-01 16.6 0.00000913 -72.4506172184 -8.78E-07
Decoupling Energy: 0.0000039350
4 OT DIIS 0.80E-01 16.2 0.00000188 -72.4506173317 -1.13E-07
Decoupling Energy: 0.0000039346
5 OT DIIS 0.80E-01 16.1 0.00000041 -72.4506173372 -5.57E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0077846385 0.9922153615
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -183.8465205784 -182.8542970379
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000081791
Total charge density (r-space): -0.0000081791
Total Rho_soft + Rho0_soft (g-space): -0.0000084216
Overlap energy of the core charge distribution: 0.00001364788313
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.24344203727672
Hartree energy: 121.91901745314294
Exchange-correlation energy: -27.72069099482493
GAPW| Exc from hard and soft atomic rho1: -0.74207071221041
GAPW| local Eh = 1 center integrals: -51.21436472956974
Total energy: -72.45061733723654
outer SCF iter = 1 RMS gradient = 0.41E-06 energy = -72.4506173372
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000039346
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.450617337491138
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 384
TIME [fs] = 192.000000
CONSERVED QUANTITY [hartree] = -0.723978226626E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 98.89 108.01
ENERGY DRIFT PER ATOM [K] = 0.841441222974E+00 0.132144706210E+01
POTENTIAL ENERGY[hartree] = -0.724506173375E+02 -0.724457571216E+02
KINETIC ENERGY [hartree] = 0.512441460903E-01 0.469436030318E-01
TEMPERATURE [K] = 245.176 224.600
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000039084
1 OT DIIS 0.80E-01 14.1 0.00004765 -72.4468307957 -7.24E+01
Decoupling Energy: 0.0000038995
2 OT DIIS 0.80E-01 16.6 0.00002999 -72.4468323642 -1.57E-06
Decoupling Energy: 0.0000038921
3 OT DIIS 0.80E-01 16.1 0.00000955 -72.4468334554 -1.09E-06
Decoupling Energy: 0.0000038951
4 OT DIIS 0.80E-01 16.2 0.00000221 -72.4468335792 -1.24E-07
Decoupling Energy: 0.0000038947
5 OT DIIS 0.80E-01 15.9 0.00000048 -72.4468335869 -7.63E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0057406733 0.9942593267
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -184.2817541690 -183.2874867346
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000081077
Total charge density (r-space): -0.0000081077
Total Rho_soft + Rho0_soft (g-space): -0.0000083483
Overlap energy of the core charge distribution: 0.00001464210401
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.30127494354369
Hartree energy: 121.87638471086876
Exchange-correlation energy: -27.73678404367687
GAPW| Exc from hard and soft atomic rho1: -0.74384241173440
GAPW| local Eh = 1 center integrals: -51.20791738903983
Total energy: -72.44683358686889
outer SCF iter = 1 RMS gradient = 0.48E-06 energy = -72.4468335869
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000038947
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.446833587194590
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 385
TIME [fs] = 192.500000
CONSERVED QUANTITY [hartree] = -0.723977378990E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 98.25 107.99
ENERGY DRIFT PER ATOM [K] = 0.143624565280E+01 0.132174524026E+01
POTENTIAL ENERGY[hartree] = -0.724468335872E+02 -0.724457599176E+02
KINETIC ENERGY [hartree] = 0.475431626560E-01 0.469451603295E-01
TEMPERATURE [K] = 227.469 224.607
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000038852
1 OT DIIS 0.80E-01 13.3 0.00005373 -72.4434567546 -7.24E+01
Decoupling Energy: 0.0000038762
2 OT DIIS 0.80E-01 16.1 0.00003450 -72.4434587670 -2.01E-06
Decoupling Energy: 0.0000038687
3 OT DIIS 0.80E-01 16.6 0.00001047 -72.4434602560 -1.49E-06
Decoupling Energy: 0.0000038725
4 OT DIIS 0.80E-01 16.3 0.00000265 -72.4434604045 -1.49E-07
Decoupling Energy: 0.0000038720
5 OT DIIS 0.80E-01 16.1 0.00000057 -72.4434604154 -1.09E-08
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0052795165 0.9947204835
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -184.3744271131 -183.3796985568
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000080728
Total charge density (r-space): -0.0000080728
Total Rho_soft + Rho0_soft (g-space): -0.0000083128
Overlap energy of the core charge distribution: 0.00001528161513
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.31619791503541
Hartree energy: 121.86732107373270
Exchange-correlation energy: -27.74036199390407
GAPW| Exc from hard and soft atomic rho1: -0.74427822641603
GAPW| local Eh = 1 center integrals: -51.20639042655053
Total energy: -72.44346041542161
outer SCF iter = 1 RMS gradient = 0.57E-06 energy = -72.4434604154
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000038721
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.443460415900844
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 386
TIME [fs] = 193.000000
CONSERVED QUANTITY [hartree] = -0.723976586657E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 97.93 107.96
ENERGY DRIFT PER ATOM [K] = 0.199224238026E+01 0.132348227948E+01
POTENTIAL ENERGY[hartree] = -0.724434604159E+02 -0.724457539604E+02
KINETIC ENERGY [hartree] = 0.442473745655E-01 0.469381712472E-01
TEMPERATURE [K] = 211.700 224.574
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000038774
1 OT DIIS 0.80E-01 13.5 0.00005595 -72.4417100716 -7.24E+01
Decoupling Energy: 0.0000038691
2 OT DIIS 0.80E-01 16.4 0.00003641 -72.4417122671 -2.20E-06
Decoupling Energy: 0.0000038623
3 OT DIIS 0.80E-01 16.4 0.00001063 -72.4417139608 -1.69E-06
Decoupling Energy: 0.0000038664
4 OT DIIS 0.80E-01 16.2 0.00000285 -72.4417141130 -1.52E-07
Decoupling Energy: 0.0000038659
5 OT DIIS 0.80E-01 16.1 0.00000060 -72.4417141257 -1.27E-08
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0065361857 0.9934638143
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -184.1027894954 -183.1093175936
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000080876
Total charge density (r-space): -0.0000080876
Total Rho_soft + Rho0_soft (g-space): -0.0000083288
Overlap energy of the core charge distribution: 0.00001528404728
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.28397055968084
Hartree energy: 121.89419442149293
Exchange-correlation energy: -27.73047774611384
GAPW| Exc from hard and soft atomic rho1: -0.74324608311246
GAPW| local Eh = 1 center integrals: -51.21020652275521
Total energy: -72.44171412569467
outer SCF iter = 1 RMS gradient = 0.60E-06 energy = -72.4417141257
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000038660
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.441714126235738
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 387
TIME [fs] = 193.500000
CONSERVED QUANTITY [hartree] = -0.723976193234E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 98.37 107.93
ENERGY DRIFT PER ATOM [K] = 0.226831593340E+01 0.132592371011E+01
POTENTIAL ENERGY[hartree] = -0.724417141262E+02 -0.724457435215E+02
KINETIC ENERGY [hartree] = 0.425386841556E-01 0.469268030635E-01
TEMPERATURE [K] = 203.525 224.520
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000038814
1 OT DIIS 0.80E-01 13.6 0.00005355 -72.4421920540 -7.24E+01
Decoupling Energy: 0.0000038746
2 OT DIIS 0.80E-01 15.7 0.00003523 -72.4421940746 -2.02E-06
Decoupling Energy: 0.0000038691
3 OT DIIS 0.80E-01 16.2 0.00000995 -72.4421956887 -1.61E-06
Decoupling Energy: 0.0000038729
4 OT DIIS 0.80E-01 16.2 0.00000279 -72.4421958218 -1.33E-07
Decoupling Energy: 0.0000038725
5 OT DIIS 0.80E-01 15.9 0.00000058 -72.4421958339 -1.20E-08
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0094642839 0.9905357161
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -183.4811722063 -182.4906283346
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000081557
Total charge density (r-space): -0.0000081557
Total Rho_soft + Rho0_soft (g-space): -0.0000083956
Overlap energy of the core charge distribution: 0.00001454255762
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.20556015441485
Hartree energy: 121.95576034512587
Exchange-correlation energy: -27.70757027467373
GAPW| Exc from hard and soft atomic rho1: -0.74077607488834
GAPW| local Eh = 1 center integrals: -51.21922048745606
Total energy: -72.44219583385402
outer SCF iter = 1 RMS gradient = 0.58E-06 energy = -72.4421958339
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000038725
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.442195834361200
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 388
TIME [fs] = 194.000000
CONSERVED QUANTITY [hartree] = -0.723976353393E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 97.16 107.91
ENERGY DRIFT PER ATOM [K] = 0.215592882999E+01 0.132806289856E+01
POTENTIAL ENERGY[hartree] = -0.724421958344E+02 -0.724457343780E+02
KINETIC ENERGY [hartree] = 0.430026649004E-01 0.469166893053E-01
TEMPERATURE [K] = 205.745 224.471
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000038910
1 OT DIIS 0.80E-01 13.9 0.00004719 -72.4446498062 -7.24E+01
Decoupling Energy: 0.0000038864
2 OT DIIS 0.80E-01 16.1 0.00003137 -72.4446513831 -1.58E-06
Decoupling Energy: 0.0000038829
3 OT DIIS 0.80E-01 16.1 0.00000860 -72.4446526873 -1.30E-06
Decoupling Energy: 0.0000038858
4 OT DIIS 0.80E-01 15.9 0.00000251 -72.4446527868 -9.95E-08
Decoupling Energy: 0.0000038854
5 OT DIIS 0.80E-01 16.6 0.00000051 -72.4446527964 -9.67E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0138188364 0.9861811636
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -182.5617212927 -181.5755318603
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000082688
Total charge density (r-space): -0.0000082688
Total Rho_soft + Rho0_soft (g-space): -0.0000085114
Overlap energy of the core charge distribution: 0.00001318851557
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.08769607564488
Hartree energy: 122.04691521082080
Exchange-correlation energy: -27.67356631268849
GAPW| Exc from hard and soft atomic rho1: -0.73707853088780
GAPW| local Eh = 1 center integrals: -51.23266838891783
Total energy: -72.44465279644710
outer SCF iter = 1 RMS gradient = 0.51E-06 energy = -72.4446527964
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000038855
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.444652796839193
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 389
TIME [fs] = 194.500000
CONSERVED QUANTITY [hartree] = -0.723976966055E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 98.11 107.88
ENERGY DRIFT PER ATOM [K] = 0.172601127538E+01 0.132908590210E+01
POTENTIAL ENERGY[hartree] = -0.724446527968E+02 -0.724457315976E+02
KINETIC ENERGY [hartree] = 0.453965992702E-01 0.469127816189E-01
TEMPERATURE [K] = 217.198 224.453
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000039196
1 OT DIIS 0.80E-01 13.2 0.00003887 -72.4481252532 -7.24E+01
Decoupling Energy: 0.0000039176
2 OT DIIS 0.80E-01 15.9 0.00002608 -72.4481263271 -1.07E-06
Decoupling Energy: 0.0000039165
3 OT DIIS 0.80E-01 16.7 0.00000702 -72.4481272433 -9.16E-07
Decoupling Energy: 0.0000039182
4 OT DIIS 0.80E-01 16.6 0.00000210 -72.4481273096 -6.63E-08
Decoupling Energy: 0.0000039179
5 OT DIIS 0.80E-01 16.3 0.00000042 -72.4481273164 -6.78E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0191826057 0.9808173943
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -181.4294861316 -180.4486603281
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000084092
Total charge density (r-space): -0.0000084092
Total Rho_soft + Rho0_soft (g-space): -0.0000086522
Overlap energy of the core charge distribution: 0.00001152529237
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.94207824117207
Hartree energy: 122.15919663839270
Exchange-correlation energy: -27.63167726074906
GAPW| Exc from hard and soft atomic rho1: -0.73251940086036
GAPW| local Eh = 1 center integrals: -51.24925302070189
Total energy: -72.44812731638839
outer SCF iter = 1 RMS gradient = 0.42E-06 energy = -72.4481273164
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000039179
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.448127316684534
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 390
TIME [fs] = 195.000000
CONSERVED QUANTITY [hartree] = -0.723977747017E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 98.34 107.86
ENERGY DRIFT PER ATOM [K] = 0.117799310503E+01 0.132869848467E+01
POTENTIAL ENERGY[hartree] = -0.724481273167E+02 -0.724457377405E+02
KINETIC ENERGY [hartree] = 0.487911517145E-01 0.469175979525E-01
TEMPERATURE [K] = 233.440 224.476
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000039499
1 OT DIIS 0.80E-01 13.0 0.00003163 -72.4513859230 -7.25E+01
Decoupling Energy: 0.0000039508
2 OT DIIS 0.80E-01 16.0 0.00002117 -72.4513866332 -7.10E-07
Decoupling Energy: 0.0000039523
3 OT DIIS 0.80E-01 16.4 0.00000595 -72.4513872348 -6.02E-07
Decoupling Energy: 0.0000039524
4 OT DIIS 0.80E-01 16.4 0.00000171 -72.4513872829 -4.81E-08
Decoupling Energy: 0.0000039523
5 OT DIIS 0.80E-01 16.9 0.00000034 -72.4513872874 -4.48E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0250284129 0.9749715871
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -180.1915986847 -179.2166185423
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000085553
Total charge density (r-space): -0.0000085553
Total Rho_soft + Rho0_soft (g-space): -0.0000087993
Overlap energy of the core charge distribution: 0.00000988453423
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.78348749465730
Hartree energy: 122.28192353301553
Exchange-correlation energy: -27.58594236445206
GAPW| Exc from hard and soft atomic rho1: -0.72756093339520
GAPW| local Eh = 1 center integrals: -51.26734086281277
Total energy: -72.45138728738722
outer SCF iter = 1 RMS gradient = 0.34E-06 energy = -72.4513872874
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000039523
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.451387287556557
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 391
TIME [fs] = 195.500000
CONSERVED QUANTITY [hartree] = -0.723978385582E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 98.34 107.83
ENERGY DRIFT PER ATOM [K] = 0.729898490704E+00 0.132716702689E+01
POTENTIAL ENERGY[hartree] = -0.724513872876E+02 -0.724457521894E+02
KINETIC ENERGY [hartree] = 0.519852693816E-01 0.469305587489E-01
TEMPERATURE [K] = 248.722 224.538
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000039800
1 OT DIIS 0.80E-01 13.4 0.00002870 -72.4534052726 -7.25E+01
Decoupling Energy: 0.0000039836
2 OT DIIS 0.80E-01 16.7 0.00001868 -72.4534058492 -5.77E-07
Decoupling Energy: 0.0000039872
3 OT DIIS 0.80E-01 16.3 0.00000590 -72.4534062951 -4.46E-07
Decoupling Energy: 0.0000039863
4 OT DIIS 0.80E-01 16.3 0.00000142 -72.4534063431 -4.80E-08
Decoupling Energy: 0.0000039862
5 OT DIIS 0.80E-01 16.3 0.00000028 -72.4534063462 -3.15E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0307981198 0.9692018802
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -178.9628969260 -177.9936863580
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000086879
Total charge density (r-space): -0.0000086879
Total Rho_soft + Rho0_soft (g-space): -0.0000089313
Overlap energy of the core charge distribution: 0.00000850817413
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.62742643134123
Hartree energy: 122.40366934261897
Exchange-correlation energy: -27.54065117520243
GAPW| Exc from hard and soft atomic rho1: -0.72268767358194
GAPW| local Eh = 1 center integrals: -51.28520774064108
Total energy: -72.45340634622536
outer SCF iter = 1 RMS gradient = 0.28E-06 energy = -72.4534063462
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000039862
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.453406346288801
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 392
TIME [fs] = 196.000000
CONSERVED QUANTITY [hartree] = -0.723978679982E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 99.37 107.81
ENERGY DRIFT PER ATOM [K] = 0.523311752740E+00 0.132511637568E+01
POTENTIAL ENERGY[hartree] = -0.724534063463E+02 -0.724457717153E+02
KINETIC ENERGY [hartree] = 0.539727930091E-01 0.469485236323E-01
TEMPERATURE [K] = 258.231 224.624
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000040232
1 OT DIIS 0.80E-01 13.8 0.00003077 -72.4536848584 -7.25E+01
Decoupling Energy: 0.0000040291
2 OT DIIS 0.80E-01 16.3 0.00001941 -72.4536855122 -6.54E-07
Decoupling Energy: 0.0000040343
3 OT DIIS 0.80E-01 16.4 0.00000651 -72.4536859705 -4.58E-07
Decoupling Energy: 0.0000040329
4 OT DIIS 0.80E-01 16.6 0.00000131 -72.4536860285 -5.80E-08
Decoupling Energy: 0.0000040328
5 OT DIIS 0.80E-01 17.1 0.00000025 -72.4536860313 -2.79E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0359758580 0.9640241420
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -177.8513570980 -176.8873241621
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000087939
Total charge density (r-space): -0.0000087939
Total Rho_soft + Rho0_soft (g-space): -0.0000090352
Overlap energy of the core charge distribution: 0.00000751144026
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.48798098572541
Hartree energy: 122.51369018620572
Exchange-correlation energy: -27.49979744315832
GAPW| Exc from hard and soft atomic rho1: -0.71833988590866
GAPW| local Eh = 1 center integrals: -51.30126334667743
Total energy: -72.45368603130724
outer SCF iter = 1 RMS gradient = 0.25E-06 energy = -72.4536860313
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000040329
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.453686031395009
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 393
TIME [fs] = 196.500000
CONSERVED QUANTITY [hartree] = -0.723978587708E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 102.10 107.80
ENERGY DRIFT PER ATOM [K] = 0.588062432073E+00 0.132324092035E+01
POTENTIAL ENERGY[hartree] = -0.724536860314E+02 -0.724457918535E+02
KINETIC ENERGY [hartree] = 0.542595689771E-01 0.469671268011E-01
TEMPERATURE [K] = 259.603 224.713
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000040697
1 OT DIIS 0.80E-01 14.5 0.00003536 -72.4523345591 -7.25E+01
Decoupling Energy: 0.0000040775
2 OT DIIS 0.80E-01 19.2 0.00002213 -72.4523354196 -8.60E-07
Decoupling Energy: 0.0000040841
3 OT DIIS 0.80E-01 18.6 0.00000748 -72.4523360087 -5.89E-07
Decoupling Energy: 0.0000040823
4 OT DIIS 0.80E-01 18.3 0.00000144 -72.4523360850 -7.63E-08
Decoupling Energy: 0.0000040823
5 OT DIIS 0.80E-01 18.5 0.00000027 -72.4523360884 -3.38E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0401425100 0.9598574900
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -176.9464247942 -175.9865584370
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000088672
Total charge density (r-space): -0.0000088672
Total Rho_soft + Rho0_soft (g-space): -0.0000091074
Overlap energy of the core charge distribution: 0.00000690897198
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.37630222421264
Hartree energy: 122.60306789014757
Exchange-correlation energy: -27.46666364131626
GAPW| Exc from hard and soft atomic rho1: -0.71486679900169
GAPW| local Eh = 1 center integrals: -51.31421863249753
Total energy: -72.45233608841752
outer SCF iter = 1 RMS gradient = 0.27E-06 energy = -72.4523360884
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000040823
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.452336088536910
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 394
TIME [fs] = 197.000000
CONSERVED QUANTITY [hartree] = -0.723978195349E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 111.05 107.80
ENERGY DRIFT PER ATOM [K] = 0.863389146919E+00 0.132207378387E+01
POTENTIAL ENERGY[hartree] = -0.724523360885E+02 -0.724458084633E+02
KINETIC ENERGY [hartree] = 0.529467491083E-01 0.469823035074E-01
TEMPERATURE [K] = 253.322 224.785
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000041125
1 OT DIIS 0.80E-01 14.4 0.00004000 -72.4499496324 -7.24E+01
Decoupling Energy: 0.0000041214
2 OT DIIS 0.80E-01 18.6 0.00002527 -72.4499507377 -1.11E-06
Decoupling Energy: 0.0000041292
3 OT DIIS 0.80E-01 17.9 0.00000845 -72.4499515162 -7.79E-07
Decoupling Energy: 0.0000041270
4 OT DIIS 0.80E-01 18.8 0.00000172 -72.4499516139 -9.76E-08
Decoupling Energy: 0.0000041270
5 OT DIIS 0.80E-01 18.0 0.00000032 -72.4499516187 -4.83E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0430073373 0.9569926627
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -176.3120114358 -175.3550098658
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000089073
Total charge density (r-space): -0.0000089073
Total Rho_soft + Rho0_soft (g-space): -0.0000091488
Overlap energy of the core charge distribution: 0.00000665994677
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.29985396724494
Hartree energy: 122.66541218484659
Exchange-correlation energy: -27.44358083954526
GAPW| Exc from hard and soft atomic rho1: -0.71250247934601
GAPW| local Eh = 1 center integrals: -51.32317707289501
Total energy: -72.44995161868222
outer SCF iter = 1 RMS gradient = 0.32E-06 energy = -72.4499516187
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000041270
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.449951618833452
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 395
TIME [fs] = 197.500000
CONSERVED QUANTITY [hartree] = -0.723977651565E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 109.33 107.81
ENERGY DRIFT PER ATOM [K] = 0.124497371440E+01 0.132187859382E+01
POTENTIAL ENERGY[hartree] = -0.724499516188E+02 -0.724458189523E+02
KINETIC ENERGY [hartree] = 0.506146204656E-01 0.469914992466E-01
TEMPERATURE [K] = 242.164 224.829
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000041236
1 OT DIIS 0.80E-01 14.8 0.00004361 -72.4473824909 -7.24E+01
Decoupling Energy: 0.0000041330
2 OT DIIS 0.80E-01 17.4 0.00002800 -72.4473838144 -1.32E-06
Decoupling Energy: 0.0000041414
3 OT DIIS 0.80E-01 16.9 0.00000913 -72.4473847945 -9.80E-07
Decoupling Energy: 0.0000041389
4 OT DIIS 0.80E-01 17.9 0.00000203 -72.4473849090 -1.15E-07
Decoupling Energy: 0.0000041389
5 OT DIIS 0.80E-01 16.6 0.00000038 -72.4473849156 -6.55E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0444152851 0.9555847149
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -175.9842830787 -175.0286894466
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000089172
Total charge density (r-space): -0.0000089172
Total Rho_soft + Rho0_soft (g-space): -0.0000091580
Overlap energy of the core charge distribution: 0.00000670396449
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.26235304760858
Hartree energy: 122.69709680840614
Exchange-correlation energy: -27.43185856913495
GAPW| Exc from hard and soft atomic rho1: -0.71136360113665
GAPW| local Eh = 1 center integrals: -51.32765526636695
Total energy: -72.44738491559356
outer SCF iter = 1 RMS gradient = 0.38E-06 energy = -72.4473849156
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000041390
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.447384915796590
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 396
TIME [fs] = 198.000000
CONSERVED QUANTITY [hartree] = -0.723977107820E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 104.36 107.80
ENERGY DRIFT PER ATOM [K] = 0.162653136190E+01 0.132264791899E+01
POTENTIAL ENERGY[hartree] = -0.724473849158E+02 -0.724458229067E+02
KINETIC ENERGY [hartree] = 0.481003544806E-01 0.469942993861E-01
TEMPERATURE [K] = 230.134 224.843
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000041410
1 OT DIIS 0.80E-01 14.2 0.00004594 -72.4455012214 -7.24E+01
Decoupling Energy: 0.0000041501
2 OT DIIS 0.80E-01 18.0 0.00003007 -72.4455027032 -1.48E-06
Decoupling Energy: 0.0000041589
3 OT DIIS 0.80E-01 18.5 0.00000933 -72.4455038705 -1.17E-06
Decoupling Energy: 0.0000041560
4 OT DIIS 0.80E-01 18.0 0.00000230 -72.4455039899 -1.19E-07
Decoupling Energy: 0.0000041561
5 OT DIIS 0.80E-01 17.2 0.00000043 -72.4455039982 -8.34E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0443373028 0.9556626972
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -175.9731738233 -175.0175022246
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000089015
Total charge density (r-space): -0.0000089015
Total Rho_soft + Rho0_soft (g-space): -0.0000091430
Overlap energy of the core charge distribution: 0.00000698072895
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.26416920326886
Hartree energy: 122.69713858769832
Exchange-correlation energy: -27.43183927682988
GAPW| Exc from hard and soft atomic rho1: -0.71146146062525
GAPW| local Eh = 1 center integrals: -51.32755399351404
Total energy: -72.44550399820726
outer SCF iter = 1 RMS gradient = 0.43E-06 energy = -72.4455039982
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000041562
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.445503998475246
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 397
TIME [fs] = 198.500000
CONSERVED QUANTITY [hartree] = -0.723976685226E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 107.08 107.80
ENERGY DRIFT PER ATOM [K] = 0.192307481295E+01 0.132416032931E+01
POTENTIAL ENERGY[hartree] = -0.724455039985E+02 -0.724458221034E+02
KINETIC ENERGY [hartree] = 0.462598498022E-01 0.469924493871E-01
TEMPERATURE [K] = 221.329 224.834
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000041512
1 OT DIIS 0.80E-01 14.1 0.00004716 -72.4449885282 -7.24E+01
Decoupling Energy: 0.0000041596
2 OT DIIS 0.80E-01 18.0 0.00003146 -72.4449901036 -1.58E-06
Decoupling Energy: 0.0000041681
3 OT DIIS 0.80E-01 18.2 0.00000902 -72.4449914231 -1.32E-06
Decoupling Energy: 0.0000041651
4 OT DIIS 0.80E-01 17.9 0.00000250 -72.4449915337 -1.11E-07
Decoupling Energy: 0.0000041653
5 OT DIIS 0.80E-01 17.8 0.00000048 -72.4449915434 -9.69E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0428505616 0.9571494384
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -176.2662903996 -175.3091320957
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000088654
Total charge density (r-space): -0.0000088654
Total Rho_soft + Rho0_soft (g-space): -0.0000091076
Overlap energy of the core charge distribution: 0.00000743379295
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.30297841131498
Hartree energy: 122.66684024253931
Exchange-correlation energy: -27.44303273357426
GAPW| Exc from hard and soft atomic rho1: -0.71272158885253
GAPW| local Eh = 1 center integrals: -51.32309926965952
Total energy: -72.44499154337331
outer SCF iter = 1 RMS gradient = 0.48E-06 energy = -72.4449915434
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000041653
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.444991543711211
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 398
TIME [fs] = 199.000000
CONSERVED QUANTITY [hartree] = -0.723976471898E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 106.85 107.80
ENERGY DRIFT PER ATOM [K] = 0.207277144035E+01 0.132604126175E+01
POTENTIAL ENERGY[hartree] = -0.724449915437E+02 -0.724458200166E+02
KINETIC ENERGY [hartree] = 0.457669324425E-01 0.469893701988E-01
TEMPERATURE [K] = 218.970 224.819
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000041105
1 OT DIIS 0.80E-01 14.3 0.00004732 -72.4461920215 -7.24E+01
Decoupling Energy: 0.0000041174
2 OT DIIS 0.80E-01 17.4 0.00003204 -72.4461936196 -1.60E-06
Decoupling Energy: 0.0000041250
3 OT DIIS 0.80E-01 17.1 0.00000832 -72.4461950248 -1.41E-06
Decoupling Energy: 0.0000041221
4 OT DIIS 0.80E-01 17.4 0.00000259 -72.4461951173 -9.25E-08
Decoupling Energy: 0.0000041224
5 OT DIIS 0.80E-01 17.1 0.00000052 -72.4461951276 -1.03E-08
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0401136704 0.9598863296
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -176.8338288435 -175.8739336996
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000088144
Total charge density (r-space): -0.0000088144
Total Rho_soft + Rho0_soft (g-space): -0.0000090575
Overlap energy of the core charge distribution: 0.00000799900800
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.37450311305428
Hartree energy: 122.60932032670406
Exchange-correlation energy: -27.46428663588824
GAPW| Exc from hard and soft atomic rho1: -0.71500657407194
GAPW| local Eh = 1 center integrals: -51.31476931748312
Total energy: -72.44619512761118
outer SCF iter = 1 RMS gradient = 0.52E-06 energy = -72.4461951276
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000041224
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.446195128002500
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 399
TIME [fs] = 199.500000
CONSERVED QUANTITY [hartree] = -0.723976533583E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 104.01 107.79
ENERGY DRIFT PER ATOM [K] = 0.202948561108E+01 0.132780428017E+01
POTENTIAL ENERGY[hartree] = -0.724461951280E+02 -0.724458209567E+02
KINETIC ENERGY [hartree] = 0.469625451045E-01 0.469893029680E-01
TEMPERATURE [K] = 224.691 224.819
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000040712
1 OT DIIS 0.80E-01 13.8 0.00004598 -72.4490162214 -7.24E+01
Decoupling Energy: 0.0000040763
2 OT DIIS 0.80E-01 17.1 0.00003139 -72.4490177370 -1.52E-06
Decoupling Energy: 0.0000040822
3 OT DIIS 0.80E-01 18.0 0.00000746 -72.4490191053 -1.37E-06
Decoupling Energy: 0.0000040798
4 OT DIIS 0.80E-01 17.1 0.00000252 -72.4490191787 -7.34E-08
Decoupling Energy: 0.0000040801
5 OT DIIS 0.80E-01 17.5 0.00000052 -72.4490191884 -9.65E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0363419167 0.9636580833
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -177.6330908676 -176.6694240316
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000087527
Total charge density (r-space): -0.0000087527
Total Rho_soft + Rho0_soft (g-space): -0.0000089932
Overlap energy of the core charge distribution: 0.00000859463495
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.47320977014405
Hartree energy: 122.52904436654796
Exchange-correlation energy: -27.49395834359182
GAPW| Exc from hard and soft atomic rho1: -0.71813820224767
GAPW| local Eh = 1 center integrals: -51.30322133493578
Total energy: -72.44901918838254
outer SCF iter = 1 RMS gradient = 0.52E-06 energy = -72.4490191884
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000040801
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.449019188768119
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 400
TIME [fs] = 200.000000
CONSERVED QUANTITY [hartree] = -0.723976908841E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 104.73 107.78
ENERGY DRIFT PER ATOM [K] = 0.176615920874E+01 0.132890016749E+01
POTENTIAL ENERGY[hartree] = -0.724490191888E+02 -0.724458289523E+02
KINETIC ENERGY [hartree] = 0.497472053459E-01 0.469961977239E-01
TEMPERATURE [K] = 238.014 224.852
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000040361
1 OT DIIS 0.80E-01 13.8 0.00004236 -72.4528680978 -7.25E+01
Decoupling Energy: 0.0000040391
2 OT DIIS 0.80E-01 18.0 0.00002893 -72.4528693848 -1.29E-06
Decoupling Energy: 0.0000040426
3 OT DIIS 0.80E-01 17.3 0.00000667 -72.4528705475 -1.16E-06
Decoupling Energy: 0.0000040412
4 OT DIIS 0.80E-01 17.3 0.00000230 -72.4528706061 -5.86E-08
Decoupling Energy: 0.0000040414
5 OT DIIS 0.80E-01 17.7 0.00000049 -72.4528706142 -8.11E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0317879220 0.9682120780
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -178.6112687850 -177.6430480248
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000086821
Total charge density (r-space): -0.0000086822
Total Rho_soft + Rho0_soft (g-space): -0.0000089233
Overlap energy of the core charge distribution: 0.00000915369904
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.59282167424037
Hartree energy: 122.43146243171458
Exchange-correlation energy: -27.53005338103965
GAPW| Exc from hard and soft atomic rho1: -0.72191431299940
GAPW| local Eh = 1 center integrals: -51.28923214086909
Total energy: -72.45287061418838
outer SCF iter = 1 RMS gradient = 0.49E-06 energy = -72.4528706142
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000040414
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.452870614537474
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 401
TIME [fs] = 200.500000
CONSERVED QUANTITY [hartree] = -0.723977567479E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 105.79 107.77
ENERGY DRIFT PER ATOM [K] = 0.130397878482E+01 0.132883801940E+01
POTENTIAL ENERGY[hartree] = -0.724528706145E+02 -0.724458465126E+02
KINETIC ENERGY [hartree] = 0.535307702364E-01 0.470124934160E-01
TEMPERATURE [K] = 256.116 224.930
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000039862
1 OT DIIS 0.80E-01 13.8 0.00003639 -72.4567197976 -7.25E+01
Decoupling Energy: 0.0000039868
2 OT DIIS 0.80E-01 17.7 0.00002458 -72.4567207424 -9.45E-07
Decoupling Energy: 0.0000039876
3 OT DIIS 0.80E-01 17.6 0.00000610 -72.4567215657 -8.23E-07
Decoupling Energy: 0.0000039874
4 OT DIIS 0.80E-01 17.8 0.00000198 -72.4567216152 -4.94E-08
Decoupling Energy: 0.0000039874
5 OT DIIS 0.80E-01 17.6 0.00000041 -72.4567216212 -6.07E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0267325236 0.9732674764
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -179.7060363612 -178.7327602834
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000086015
Total charge density (r-space): -0.0000086015
Total Rho_soft + Rho0_soft (g-space): -0.0000088421
Overlap energy of the core charge distribution: 0.00000969902750
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.72648403744781
Hartree energy: 122.32282907361636
Exchange-correlation energy: -27.57029652788360
GAPW| Exc from hard and soft atomic rho1: -0.72611534791032
GAPW| local Eh = 1 center integrals: -51.27366851661107
Total energy: -72.45672162124755
outer SCF iter = 1 RMS gradient = 0.41E-06 energy = -72.4567216212
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000039874
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.456721621500961
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 402
TIME [fs] = 201.000000
CONSERVED QUANTITY [hartree] = -0.723978352231E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 104.90 107.77
ENERGY DRIFT PER ATOM [K] = 0.753301794334E+00 0.132740633725E+01
POTENTIAL ENERGY[hartree] = -0.724567216215E+02 -0.724458735651E+02
KINETIC ENERGY [hartree] = 0.573011626233E-01 0.470380871205E-01
TEMPERATURE [K] = 274.155 225.052
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000039226
1 OT DIIS 0.80E-01 14.1 0.00003026 -72.4593652626 -7.25E+01
Decoupling Energy: 0.0000039209
2 OT DIIS 0.80E-01 18.1 0.00001973 -72.4593659051 -6.43E-07
Decoupling Energy: 0.0000039191
3 OT DIIS 0.80E-01 17.3 0.00000591 -72.4593664041 -4.99E-07
Decoupling Energy: 0.0000039197
4 OT DIIS 0.80E-01 16.8 0.00000154 -72.4593664516 -4.76E-08
Decoupling Energy: 0.0000039196
5 OT DIIS 0.80E-01 17.8 0.00000031 -72.4593664554 -3.72E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0214875271 0.9785124729
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -180.8451017604 -179.8665807797
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000085079
Total charge density (r-space): -0.0000085079
Total Rho_soft + Rho0_soft (g-space): -0.0000087495
Overlap energy of the core charge distribution: 0.00001036654531
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.86651328269143
Hartree energy: 122.21019414597919
Exchange-correlation energy: -27.61212812663993
GAPW| Exc from hard and soft atomic rho1: -0.73049789481364
GAPW| local Eh = 1 center integrals: -51.25749419018980
Total energy: -72.45936645536169
outer SCF iter = 1 RMS gradient = 0.31E-06 energy = -72.4593664554
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000039196
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.459366455500017
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 403
TIME [fs] = 201.500000
CONSERVED QUANTITY [hartree] = -0.723978985220E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 104.80 107.76
ENERGY DRIFT PER ATOM [K] = 0.309119800286E+00 0.132487957165E+01
POTENTIAL ENERGY[hartree] = -0.724593664555E+02 -0.724459070462E+02
KINETIC ENERGY [hartree] = 0.598804379620E-01 0.470699539960E-01
TEMPERATURE [K] = 286.496 225.205
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000038499
1 OT DIIS 0.80E-01 13.9 0.00002880 -72.4598495283 -7.25E+01
Decoupling Energy: 0.0000038457
2 OT DIIS 0.80E-01 17.4 0.00001782 -72.4598500966 -5.68E-07
Decoupling Energy: 0.0000038420
3 OT DIIS 0.80E-01 17.7 0.00000606 -72.4598504730 -3.76E-07
Decoupling Energy: 0.0000038428
4 OT DIIS 0.80E-01 17.6 0.00000122 -72.4598505237 -5.06E-08
Decoupling Energy: 0.0000038426
5 OT DIIS 0.80E-01 17.5 0.00000022 -72.4598505261 -2.47E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0164045029 0.9835954971
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -181.9466763265 -180.9630724287
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000084007
Total charge density (r-space): -0.0000084007
Total Rho_soft + Rho0_soft (g-space): -0.0000086438
Overlap energy of the core charge distribution: 0.00001130740930
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.00391578740938
Hartree energy: 122.10143196448500
Exchange-correlation energy: -27.65266894260424
GAPW| Exc from hard and soft atomic rho1: -0.73478037277172
GAPW| local Eh = 1 center integrals: -51.24179623111357
Total energy: -72.45985052612008
outer SCF iter = 1 RMS gradient = 0.22E-06 energy = -72.4598505261
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000038426
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.459850526190593
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 404
TIME [fs] = 202.000000
CONSERVED QUANTITY [hartree] = -0.723979182955E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 104.76 107.75
ENERGY DRIFT PER ATOM [K] = 0.170364341586E+00 0.132202186068E+01
POTENTIAL ENERGY[hartree] = -0.724598505262E+02 -0.724459415598E+02
KINETIC ENERGY [hartree] = 0.603424177844E-01 0.471028066292E-01
TEMPERATURE [K] = 288.706 225.362
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000037818
1 OT DIIS 0.80E-01 14.0 0.00003450 -72.4578965091 -7.25E+01
Decoupling Energy: 0.0000037754
2 OT DIIS 0.80E-01 17.5 0.00002131 -72.4578973243 -8.15E-07
Decoupling Energy: 0.0000037698
3 OT DIIS 0.80E-01 17.7 0.00000726 -72.4578978615 -5.37E-07
Decoupling Energy: 0.0000037711
4 OT DIIS 0.80E-01 17.5 0.00000143 -72.4578979341 -7.26E-08
Decoupling Energy: 0.0000037708
5 OT DIIS 0.80E-01 17.4 0.00000026 -72.4578979374 -3.36E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0118774007 0.9881225993
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -182.9224584673 -181.9343275824
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000082856
Total charge density (r-space): -0.0000082856
Total Rho_soft + Rho0_soft (g-space): -0.0000085314
Overlap energy of the core charge distribution: 0.00001254827553
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.12812207571216
Hartree energy: 122.00510080016342
Exchange-correlation energy: -27.68874450081866
GAPW| Exc from hard and soft atomic rho1: -0.73863403974336
GAPW| local Eh = 1 center integrals: -51.22779078206054
Total energy: -72.45789793740569
outer SCF iter = 1 RMS gradient = 0.26E-06 energy = -72.4578979374
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000037709
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.457897937504697
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 405
TIME [fs] = 202.500000
CONSERVED QUANTITY [hartree] = -0.723978813291E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 104.83 107.74
ENERGY DRIFT PER ATOM [K] = 0.429765697361E+00 0.131981875904E+01
POTENTIAL ENERGY[hartree] = -0.724578979375E+02 -0.724459710817E+02
KINETIC ENERGY [hartree] = 0.584245072027E-01 0.471307614454E-01
TEMPERATURE [K] = 279.530 225.495
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000037212
1 OT DIIS 0.80E-01 14.2 0.00004372 -72.4541022571 -7.25E+01
Decoupling Energy: 0.0000037130
2 OT DIIS 0.80E-01 17.4 0.00002766 -72.4541035797 -1.32E-06
Decoupling Energy: 0.0000037057
3 OT DIIS 0.80E-01 16.8 0.00000902 -72.4541045155 -9.36E-07
Decoupling Energy: 0.0000037079
4 OT DIIS 0.80E-01 16.9 0.00000198 -72.4541046273 -1.12E-07
Decoupling Energy: 0.0000037075
5 OT DIIS 0.80E-01 17.9 0.00000037 -72.4541046336 -6.29E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0083210204 0.9916789796
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -183.6841560073 -182.6924688514
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000081763
Total charge density (r-space): -0.0000081763
Total Rho_soft + Rho0_soft (g-space): -0.0000084199
Overlap energy of the core charge distribution: 0.00001392504096
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.22747661352157
Hartree energy: 121.92989602931742
Exchange-correlation energy: -27.71707135701812
GAPW| Exc from hard and soft atomic rho1: -0.74169802570237
GAPW| local Eh = 1 center integrals: -51.21675777984699
Total energy: -72.45410463362178
outer SCF iter = 1 RMS gradient = 0.37E-06 energy = -72.4541046336
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000037076
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.454104633818346
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 406
TIME [fs] = 203.000000
CONSERVED QUANTITY [hartree] = -0.723977987123E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 103.56 107.73
ENERGY DRIFT PER ATOM [K] = 0.100950575002E+01 0.131905444129E+01
POTENTIAL ENERGY[hartree] = -0.724541046338E+02 -0.724459911151E+02
KINETIC ENERGY [hartree] = 0.547116422022E-01 0.471494335655E-01
TEMPERATURE [K] = 261.766 225.585
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000036856
1 OT DIIS 0.80E-01 13.8 0.00005221 -72.4497581065 -7.24E+01
Decoupling Energy: 0.0000036763
2 OT DIIS 0.80E-01 17.4 0.00003361 -72.4497600076 -1.90E-06
Decoupling Energy: 0.0000036678
3 OT DIIS 0.80E-01 17.3 0.00001044 -72.4497614266 -1.42E-06
Decoupling Energy: 0.0000036708
4 OT DIIS 0.80E-01 17.0 0.00000250 -72.4497615756 -1.49E-07
Decoupling Energy: 0.0000036704
5 OT DIIS 0.80E-01 17.1 0.00000048 -72.4497615855 -9.85E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0061214438 0.9938785562
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -184.1536611147 -183.1597744657
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000080928
Total charge density (r-space): -0.0000080928
Total Rho_soft + Rho0_soft (g-space): -0.0000083371
Overlap energy of the core charge distribution: 0.00001511661274
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.29068876025614
Hartree energy: 121.88365136298592
Exchange-correlation energy: -27.73463872131515
GAPW| Exc from hard and soft atomic rho1: -0.74362417648419
GAPW| local Eh = 1 center integrals: -51.20988988859423
Total energy: -72.44976158547303
outer SCF iter = 1 RMS gradient = 0.48E-06 energy = -72.4497615855
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000036704
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.449761585873759
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 407
TIME [fs] = 203.500000
CONSERVED QUANTITY [hartree] = -0.723977027752E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 103.71 107.72
ENERGY DRIFT PER ATOM [K] = 0.168271652640E+01 0.131994795992E+01
POTENTIAL ENERGY[hartree] = -0.724497615859E+02 -0.724460003791E+02
KINETIC ENERGY [hartree] = 0.504625094933E-01 0.471575738012E-01
TEMPERATURE [K] = 241.436 225.624
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000036728
1 OT DIIS 0.80E-01 14.5 0.00005729 -72.4463515308 -7.24E+01
Decoupling Energy: 0.0000036632
2 OT DIIS 0.80E-01 17.7 0.00003729 -72.4463538320 -2.30E-06
Decoupling Energy: 0.0000036543
3 OT DIIS 0.80E-01 17.3 0.00001115 -72.4463556105 -1.78E-06
Decoupling Energy: 0.0000036579
4 OT DIIS 0.80E-01 17.2 0.00000283 -72.4463557792 -1.69E-07
Decoupling Energy: 0.0000036573
5 OT DIIS 0.80E-01 17.5 0.00000055 -72.4463557917 -1.25E-08
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0055686037 0.9944313963
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -184.2753004365 -183.2808609853
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000080549
Total charge density (r-space): -0.0000080549
Total Rho_soft + Rho0_soft (g-space): -0.0000082989
Overlap energy of the core charge distribution: 0.00001575748338
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.30896870583045
Hartree energy: 121.87206675966817
Exchange-correlation energy: -27.73921871298613
GAPW| Exc from hard and soft atomic rho1: -0.74414245504894
GAPW| local Eh = 1 center integrals: -51.20808180770750
Total energy: -72.44635579169478
outer SCF iter = 1 RMS gradient = 0.55E-06 energy = -72.4463557917
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000036574
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.446355792133190
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 408
TIME [fs] = 204.000000
CONSERVED QUANTITY [hartree] = -0.723976331959E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 104.09 107.72
ENERGY DRIFT PER ATOM [K] = 0.217096945690E+01 0.132203379693E+01
POTENTIAL ENERGY[hartree] = -0.724463557921E+02 -0.724460012502E+02
KINETIC ENERGY [hartree] = 0.471244235526E-01 0.471574925506E-01
TEMPERATURE [K] = 225.465 225.623
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000036592
1 OT DIIS 0.80E-01 14.1 0.00005759 -72.4449579318 -7.24E+01
Decoupling Energy: 0.0000036503
2 OT DIIS 0.80E-01 16.8 0.00003780 -72.4449602663 -2.33E-06
Decoupling Energy: 0.0000036420
3 OT DIIS 0.80E-01 17.4 0.00001098 -72.4449621190 -1.85E-06
Decoupling Energy: 0.0000036455
4 OT DIIS 0.80E-01 17.1 0.00000290 -72.4449622821 -1.63E-07
Decoupling Energy: 0.0000036450
5 OT DIIS 0.80E-01 17.7 0.00000057 -72.4449622952 -1.31E-08
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0067882661 0.9932117339
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -184.0268862985 -183.0336664897
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000080748
Total charge density (r-space): -0.0000080748
Total Rho_soft + Rho0_soft (g-space): -0.0000083190
Overlap energy of the core charge distribution: 0.00001559607821
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.27820116850022
Hartree energy: 121.89749564396490
Exchange-correlation energy: -27.72986135619669
GAPW| Exc from hard and soft atomic rho1: -0.74312852176472
GAPW| local Eh = 1 center integrals: -51.21172078684201
Total energy: -72.44496229519432
outer SCF iter = 1 RMS gradient = 0.57E-06 energy = -72.4449622952
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000036450
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.444962295658897
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 409
TIME [fs] = 204.500000
CONSERVED QUANTITY [hartree] = -0.723976183814E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 103.40 107.70
ENERGY DRIFT PER ATOM [K] = 0.227492588909E+01 0.132436360644E+01
POTENTIAL ENERGY[hartree] = -0.724449622957E+02 -0.724459987100E+02
KINETIC ENERGY [hartree] = 0.457439659973E-01 0.471540364954E-01
TEMPERATURE [K] = 218.860 225.607
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000036942
1 OT DIIS 0.80E-01 13.8 0.00005304 -72.4458059489 -7.24E+01
Decoupling Energy: 0.0000036868
2 OT DIIS 0.80E-01 16.9 0.00003509 -72.4458079362 -1.99E-06
Decoupling Energy: 0.0000036798
3 OT DIIS 0.80E-01 17.2 0.00000998 -72.4458095542 -1.62E-06
Decoupling Energy: 0.0000036828
4 OT DIIS 0.80E-01 17.5 0.00000274 -72.4458096888 -1.35E-07
Decoupling Energy: 0.0000036823
5 OT DIIS 0.80E-01 16.8 0.00000053 -72.4458097004 -1.16E-08
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0096993335 0.9903006665
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -183.4260980031 -182.4357891847
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000081520
Total charge density (r-space): -0.0000081520
Total Rho_soft + Rho0_soft (g-space): -0.0000083951
Overlap energy of the core charge distribution: 0.00001462377005
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.20033184866138
Hartree energy: 121.95820879852405
Exchange-correlation energy: -27.70719802888105
GAPW| Exc from hard and soft atomic rho1: -0.74064697971047
GAPW| local Eh = 1 center integrals: -51.22055592385220
Total energy: -72.44580970042246
outer SCF iter = 1 RMS gradient = 0.53E-06 energy = -72.4458097004
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000036823
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.445809700834459
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 410
TIME [fs] = 205.000000
CONSERVED QUANTITY [hartree] = -0.723976616479E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 103.17 107.69
ENERGY DRIFT PER ATOM [K] = 0.197131571896E+01 0.132594153843E+01
POTENTIAL ENERGY[hartree] = -0.724458097008E+02 -0.724459982490E+02
KINETIC ENERGY [hartree] = 0.465463461067E-01 0.471525543237E-01
TEMPERATURE [K] = 222.699 225.600
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000037381
1 OT DIIS 0.80E-01 14.1 0.00004484 -72.4482230043 -7.24E+01
Decoupling Energy: 0.0000037330
2 OT DIIS 0.80E-01 17.1 0.00002993 -72.4482244301 -1.43E-06
Decoupling Energy: 0.0000037281
3 OT DIIS 0.80E-01 17.2 0.00000835 -72.4482256264 -1.20E-06
Decoupling Energy: 0.0000037303
4 OT DIIS 0.80E-01 17.5 0.00000237 -72.4482257209 -9.45E-08
Decoupling Energy: 0.0000037297
5 OT DIIS 0.80E-01 17.5 0.00000046 -72.4482257295 -8.61E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0140141489 0.9859858511
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -182.5301114056 -181.5441172814
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000082732
Total charge density (r-space): -0.0000082732
Total Rho_soft + Rho0_soft (g-space): -0.0000085174
Overlap energy of the core charge distribution: 0.00001308284262
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.08339511268630
Hartree energy: 122.04841677624989
Exchange-correlation energy: -27.67343380549028
GAPW| Exc from hard and soft atomic rho1: -0.73695192640565
GAPW| local Eh = 1 center integrals: -51.23370093041513
Total energy: -72.44822572946646
outer SCF iter = 1 RMS gradient = 0.46E-06 energy = -72.4482257295
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000037298
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.448225729768552
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 411
TIME [fs] = 205.500000
CONSERVED QUANTITY [hartree] = -0.723977408947E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 103.98 107.68
ENERGY DRIFT PER ATOM [K] = 0.141522380737E+01 0.132615877022E+01
POTENTIAL ENERGY[hartree] = -0.724482257298E+02 -0.724460036687E+02
KINETIC ENERGY [hartree] = 0.488813156962E-01 0.471567605558E-01
TEMPERATURE [K] = 233.871 225.620
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000038136
1 OT DIIS 0.80E-01 14.4 0.00003553 -72.4509691046 -7.25E+01
Decoupling Energy: 0.0000038112
2 OT DIIS 0.80E-01 17.0 0.00002389 -72.4509700026 -8.98E-07
Decoupling Energy: 0.0000038089
3 OT DIIS 0.80E-01 17.2 0.00000662 -72.4509707755 -7.73E-07
Decoupling Energy: 0.0000038098
4 OT DIIS 0.80E-01 17.4 0.00000191 -72.4509708352 -5.97E-08
Decoupling Energy: 0.0000038094
5 OT DIIS 0.80E-01 16.9 0.00000037 -72.4509708407 -5.58E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0192830614 0.9807169386
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -181.4281861525 -180.4474607968
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000084170
Total charge density (r-space): -0.0000084171
Total Rho_soft + Rho0_soft (g-space): -0.0000086594
Overlap energy of the core charge distribution: 0.00001134189275
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.94013642043524
Hartree energy: 122.15907988569327
Exchange-correlation energy: -27.63201632371904
GAPW| Exc from hard and soft atomic rho1: -0.73244369138647
GAPW| local Eh = 1 center integrals: -51.24977443472330
Total energy: -72.45097084074176
outer SCF iter = 1 RMS gradient = 0.37E-06 energy = -72.4509708407
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000038094
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.450970840944294
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 412
TIME [fs] = 206.000000
CONSERVED QUANTITY [hartree] = -0.723978212748E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 103.75 107.68
ENERGY DRIFT PER ATOM [K] = 0.851179929393E+00 0.132500590896E+01
POTENTIAL ENERGY[hartree] = -0.724509708409E+02 -0.724460157249E+02
KINETIC ENERGY [hartree] = 0.515441446342E-01 0.471674095463E-01
TEMPERATURE [K] = 246.611 225.671
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000038754
1 OT DIIS 0.80E-01 14.2 0.00002869 -72.4527701832 -7.25E+01
Decoupling Energy: 0.0000038760
2 OT DIIS 0.80E-01 17.5 0.00001914 -72.4527707662 -5.83E-07
Decoupling Energy: 0.0000038766
3 OT DIIS 0.80E-01 17.4 0.00000560 -72.4527712553 -4.89E-07
Decoupling Energy: 0.0000038763
4 OT DIIS 0.80E-01 17.3 0.00000152 -72.4527712984 -4.31E-08
Decoupling Energy: 0.0000038760
5 OT DIIS 0.80E-01 17.0 0.00000030 -72.4527713020 -3.56E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0249691298 0.9750308702
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -180.2288070503 -179.2537676191
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000085610
Total charge density (r-space): -0.0000085610
Total Rho_soft + Rho0_soft (g-space): -0.0000088035
Overlap energy of the core charge distribution: 0.00000973394618
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.78571814676984
Hartree energy: 122.27928048229623
Exchange-correlation energy: -27.58708645538821
GAPW| Exc from hard and soft atomic rho1: -0.72759690789265
GAPW| local Eh = 1 center integrals: -51.26713226275564
Total energy: -72.45277130195849
outer SCF iter = 1 RMS gradient = 0.30E-06 energy = -72.4527713020
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000038760
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.452771302072804
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 413
TIME [fs] = 206.500000
CONSERVED QUANTITY [hartree] = -0.723978724823E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 103.96 107.67
ENERGY DRIFT PER ATOM [K] = 0.491845776474E+00 0.132298857208E+01
POTENTIAL ENERGY[hartree] = -0.724527713021E+02 -0.724460320822E+02
KINETIC ENERGY [hartree] = 0.532914169021E-01 0.471822376513E-01
TEMPERATURE [K] = 254.971 225.742
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000039487
1 OT DIIS 0.80E-01 14.1 0.00002757 -72.4527925863 -7.25E+01
Decoupling Energy: 0.0000039521
2 OT DIIS 0.80E-01 17.7 0.00001779 -72.4527931165 -5.30E-07
Decoupling Energy: 0.0000039552
3 OT DIIS 0.80E-01 17.6 0.00000568 -72.4527935155 -3.99E-07
Decoupling Energy: 0.0000039541
4 OT DIIS 0.80E-01 17.8 0.00000132 -72.4527935597 -4.42E-08
Decoupling Energy: 0.0000039539
5 OT DIIS 0.80E-01 17.3 0.00000027 -72.4527935624 -2.73E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0305299649 0.9694700351
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -179.0443409554 -178.0748622334
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000086869
Total charge density (r-space): -0.0000086869
Total Rho_soft + Rho0_soft (g-space): -0.0000089270
Overlap energy of the core charge distribution: 0.00000846135640
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.63525217626034
Hartree energy: 122.39778163508561
Exchange-correlation energy: -27.54286942377760
GAPW| Exc from hard and soft atomic rho1: -0.72288367815963
GAPW| local Eh = 1 center integrals: -51.28411869423432
Total energy: -72.45279356240344
outer SCF iter = 1 RMS gradient = 0.27E-06 energy = -72.4527935624
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000039540
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.452793562507566
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 414
TIME [fs] = 207.000000
CONSERVED QUANTITY [hartree] = -0.723978798425E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 105.29 107.66
ENERGY DRIFT PER ATOM [K] = 0.440197812667E+00 0.132085622725E+01
POTENTIAL ENERGY[hartree] = -0.724527935625E+02 -0.724460484143E+02
KINETIC ENERGY [hartree] = 0.533043063263E-01 0.471970252567E-01
TEMPERATURE [K] = 255.033 225.812
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000040185
1 OT DIIS 0.80E-01 14.0 0.00003152 -72.4508839379 -7.25E+01
Decoupling Energy: 0.0000040243
2 OT DIIS 0.80E-01 17.3 0.00001986 -72.4508846236 -6.86E-07
Decoupling Energy: 0.0000040296
3 OT DIIS 0.80E-01 16.7 0.00000648 -72.4508851026 -4.79E-07
Decoupling Energy: 0.0000040282
4 OT DIIS 0.80E-01 16.9 0.00000136 -72.4508851592 -5.66E-08
Decoupling Energy: 0.0000040280
5 OT DIIS 0.80E-01 17.1 0.00000029 -72.4508851621 -2.85E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0354853664 0.9645146336
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -177.9769351080 -177.0124116901
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000087843
Total charge density (r-space): -0.0000087843
Total Rho_soft + Rho0_soft (g-space): -0.0000090251
Overlap energy of the core charge distribution: 0.00000759114574
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.50182790345687
Hartree energy: 122.50438673740888
Exchange-correlation energy: -27.50315957097325
GAPW| Exc from hard and soft atomic rho1: -0.71871263851200
GAPW| local Eh = 1 center integrals: -51.29927114564489
Total energy: -72.45088516205290
outer SCF iter = 1 RMS gradient = 0.29E-06 energy = -72.4508851621
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000040281
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.450885162164411
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 415
TIME [fs] = 207.500000
CONSERVED QUANTITY [hartree] = -0.723978458517E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 102.68 107.65
ENERGY DRIFT PER ATOM [K] = 0.678718022223E+00 0.131930890627E+01
POTENTIAL ENERGY[hartree] = -0.724508851622E+02 -0.724460600691E+02
KINETIC ENERGY [hartree] = 0.514279247426E-01 0.472072201953E-01
TEMPERATURE [K] = 246.055 225.861
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000040862
1 OT DIIS 0.80E-01 13.8 0.00003709 -72.4475489841 -7.24E+01
Decoupling Energy: 0.0000040941
2 OT DIIS 0.80E-01 17.5 0.00002336 -72.4475499338 -9.50E-07
Decoupling Energy: 0.0000041011
3 OT DIIS 0.80E-01 17.4 0.00000758 -72.4475505956 -6.62E-07
Decoupling Energy: 0.0000040994
4 OT DIIS 0.80E-01 17.1 0.00000161 -72.4475506728 -7.73E-08
Decoupling Energy: 0.0000040993
5 OT DIIS 0.80E-01 17.1 0.00000035 -72.4475506769 -4.05E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0394615707 0.9605384293
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -177.1084773585 -176.1479300793
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000088499
Total charge density (r-space): -0.0000088499
Total Rho_soft + Rho0_soft (g-space): -0.0000090904
Overlap energy of the core charge distribution: 0.00000709941536
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.39531325990199
Hartree energy: 122.59091219599020
Exchange-correlation energy: -27.47097288004136
GAPW| Exc from hard and soft atomic rho1: -0.71539229258869
GAPW| local Eh = 1 center integrals: -51.31145402064475
Total energy: -72.44755067690147
outer SCF iter = 1 RMS gradient = 0.35E-06 energy = -72.4475506769
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000040994
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.447550677068904
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 416
TIME [fs] = 208.000000
CONSERVED QUANTITY [hartree] = -0.723977847218E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 103.47 107.64
ENERGY DRIFT PER ATOM [K] = 0.110767996515E+01 0.131880018285E+01
POTENTIAL ENERGY[hartree] = -0.724475506771E+02 -0.724460636523E+02
KINETIC ENERGY [hartree] = 0.481526988731E-01 0.472094929806E-01
TEMPERATURE [K] = 230.385 225.872
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000041423
1 OT DIIS 0.80E-01 13.9 0.00004206 -72.4437362344 -7.24E+01
Decoupling Energy: 0.0000041514
2 OT DIIS 0.80E-01 17.3 0.00002676 -72.4437374611 -1.23E-06
Decoupling Energy: 0.0000041598
3 OT DIIS 0.80E-01 17.0 0.00000855 -72.4437383428 -8.82E-07
Decoupling Energy: 0.0000041579
4 OT DIIS 0.80E-01 16.9 0.00000194 -72.4437384415 -9.87E-08
Decoupling Energy: 0.0000041579
5 OT DIIS 0.80E-01 17.2 0.00000041 -72.4437384474 -5.86E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0422099537 0.9577900463
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -176.4958052430 -175.5380063112
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000088855
Total charge density (r-space): -0.0000088855
Total Rho_soft + Rho0_soft (g-space): -0.0000091259
Overlap energy of the core charge distribution: 0.00000691982974
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.32198105767711
Hartree energy: 122.65165977467041
Exchange-correlation energy: -27.44839203998743
GAPW| Exc from hard and soft atomic rho1: -0.71311893726955
GAPW| local Eh = 1 center integrals: -51.31991118338027
Total energy: -72.44373844739420
outer SCF iter = 1 RMS gradient = 0.41E-06 energy = -72.4437384474
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000041580
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.443738447644250
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 417
TIME [fs] = 208.500000
CONSERVED QUANTITY [hartree] = -0.723977151844E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 102.69 107.63
ENERGY DRIFT PER ATOM [K] = 0.159563883381E+01 0.131946406451E+01
POTENTIAL ENERGY[hartree] = -0.724437384476E+02 -0.724460580763E+02
KINETIC ENERGY [hartree] = 0.444082731230E-01 0.472027754269E-01
TEMPERATURE [K] = 212.470 225.840
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000041845
1 OT DIIS 0.80E-01 14.3 0.00004563 -72.4405443317 -7.24E+01
Decoupling Energy: 0.0000041942
2 OT DIIS 0.80E-01 17.0 0.00002943 -72.4405457845 -1.45E-06
Decoupling Energy: 0.0000042037
3 OT DIIS 0.80E-01 17.5 0.00000915 -72.4405468746 -1.09E-06
Decoupling Energy: 0.0000042014
4 OT DIIS 0.80E-01 17.1 0.00000225 -72.4405469878 -1.13E-07
Decoupling Energy: 0.0000042015
5 OT DIIS 0.80E-01 16.7 0.00000047 -72.4405469957 -7.89E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0436031920 0.9563968080
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -176.1705548557 -175.2141491525
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000088952
Total charge density (r-space): -0.0000088952
Total Rho_soft + Rho0_soft (g-space): -0.0000091365
Overlap energy of the core charge distribution: 0.00000697731076
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.28477054465537
Hartree energy: 122.68344715828746
Exchange-correlation energy: -27.43657001417564
GAPW| Exc from hard and soft atomic rho1: -0.71198455827173
GAPW| local Eh = 1 center integrals: -51.32425306454780
Total energy: -72.44054699567582
outer SCF iter = 1 RMS gradient = 0.47E-06 energy = -72.4405469957
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000042016
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.440546995997863
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 418
TIME [fs] = 209.000000
CONSERVED QUANTITY [hartree] = -0.723976548864E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 102.92 107.62
ENERGY DRIFT PER ATOM [K] = 0.201876310117E+01 0.132113702871E+01
POTENTIAL ENERGY[hartree] = -0.724405469960E+02 -0.724460448919E+02
KINETIC ENERGY [hartree] = 0.412755205961E-01 0.471885953915E-01
TEMPERATURE [K] = 197.481 225.772
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000041969
1 OT DIIS 0.80E-01 14.0 0.00004766 -72.4389372095 -7.24E+01
Decoupling Energy: 0.0000042065
2 OT DIIS 0.80E-01 17.4 0.00003118 -72.4389388048 -1.60E-06
Decoupling Energy: 0.0000042163
3 OT DIIS 0.80E-01 16.9 0.00000927 -72.4389400566 -1.25E-06
Decoupling Energy: 0.0000042138
4 OT DIIS 0.80E-01 17.2 0.00000248 -72.4389401728 -1.16E-07
Decoupling Energy: 0.0000042140
5 OT DIIS 0.80E-01 16.9 0.00000052 -72.4389401824 -9.52E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0436178773 0.9563821227
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -176.1421179023 -175.1857268954
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000088842
Total charge density (r-space): -0.0000088842
Total Rho_soft + Rho0_soft (g-space): -0.0000091262
Overlap energy of the core charge distribution: 0.00000720546100
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.28390812685101
Hartree energy: 122.68534298414393
Exchange-correlation energy: -27.43583500374320
GAPW| Exc from hard and soft atomic rho1: -0.71199567316046
GAPW| local Eh = 1 center integrals: -51.32440378296857
Total energy: -72.43894018235054
outer SCF iter = 1 RMS gradient = 0.52E-06 energy = -72.4389401824
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000042141
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.438940182732821
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 419
TIME [fs] = 209.500000
CONSERVED QUANTITY [hartree] = -0.723976175772E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 102.98 107.60
ENERGY DRIFT PER ATOM [K] = 0.228056926971E+01 0.132342684313E+01
POTENTIAL ENERGY[hartree] = -0.724389401827E+02 -0.724460279355E+02
KINETIC ENERGY [hartree] = 0.397045119913E-01 0.471707336172E-01
TEMPERATURE [K] = 189.965 225.687
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000042000
1 OT DIIS 0.80E-01 13.9 0.00004819 -72.4395169278 -7.24E+01
Decoupling Energy: 0.0000042089
2 OT DIIS 0.80E-01 17.1 0.00003194 -72.4395185691 -1.64E-06
Decoupling Energy: 0.0000042185
3 OT DIIS 0.80E-01 17.2 0.00000894 -72.4395199119 -1.34E-06
Decoupling Energy: 0.0000042158
4 OT DIIS 0.80E-01 17.0 0.00000260 -72.4395200191 -1.07E-07
Decoupling Energy: 0.0000042161
5 OT DIIS 0.80E-01 17.0 0.00000054 -72.4395200295 -1.04E-08
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0423117031 0.9576882969
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -176.4019845765 -175.4442874225
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000088571
Total charge density (r-space): -0.0000088571
Total Rho_soft + Rho0_soft (g-space): -0.0000090987
Overlap energy of the core charge distribution: 0.00000754750891
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.31763595696356
Hartree energy: 122.65826774264167
Exchange-correlation energy: -27.44583876558092
GAPW| Exc from hard and soft atomic rho1: -0.71309562039246
GAPW| local Eh = 1 center integrals: -51.32053285168574
Total energy: -72.43952002947920
outer SCF iter = 1 RMS gradient = 0.54E-06 energy = -72.4395200295
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000042162
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.439520029910668
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 420
TIME [fs] = 210.000000
CONSERVED QUANTITY [hartree] = -0.723976124807E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 102.80 107.59
ENERGY DRIFT PER ATOM [K] = 0.231633271483E+01 0.132579090473E+01
POTENTIAL ENERGY[hartree] = -0.724395200299E+02 -0.724460124405E+02
KINETIC ENERGY [hartree] = 0.402879766721E-01 0.471543461007E-01
TEMPERATURE [K] = 192.756 225.608
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000041672
1 OT DIIS 0.80E-01 14.6 0.00004705 -72.4423699972 -7.24E+01
Decoupling Energy: 0.0000041749
2 OT DIIS 0.80E-01 17.6 0.00003149 -72.4423715693 -1.57E-06
Decoupling Energy: 0.0000041834
3 OT DIIS 0.80E-01 17.0 0.00000823 -72.4423728969 -1.33E-06
Decoupling Energy: 0.0000041808
4 OT DIIS 0.80E-01 17.3 0.00000257 -72.4423729867 -8.98E-08
Decoupling Energy: 0.0000041811
5 OT DIIS 0.80E-01 17.1 0.00000055 -72.4423729968 -1.01E-08
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0398016468 0.9601983532
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -176.9278654425 -175.9676582719
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000088174
Total charge density (r-space): -0.0000088174
Total Rho_soft + Rho0_soft (g-space): -0.0000090599
Overlap energy of the core charge distribution: 0.00000794653620
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.38286577568749
Hartree energy: 122.60459436518016
Exchange-correlation energy: -27.46570272336037
GAPW| Exc from hard and soft atomic rho1: -0.71518481816022
GAPW| local Eh = 1 center integrals: -51.31298950373663
Total energy: -72.44237299678758
outer SCF iter = 1 RMS gradient = 0.55E-06 energy = -72.4423729968
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000041812
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.442372997224155
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 421
TIME [fs] = 210.500000
CONSERVED QUANTITY [hartree] = -0.723976442056E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 104.75 107.59
ENERGY DRIFT PER ATOM [K] = 0.209371208258E+01 0.132761494553E+01
POTENTIAL ENERGY[hartree] = -0.724423729972E+02 -0.724460037958E+02
KINETIC ENERGY [hartree] = 0.431076843010E-01 0.471447340774E-01
TEMPERATURE [K] = 206.247 225.562
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000041108
1 OT DIIS 0.80E-01 14.1 0.00004370 -72.4469962470 -7.24E+01
Decoupling Energy: 0.0000041168
2 OT DIIS 0.80E-01 17.6 0.00002941 -72.4469976073 -1.36E-06
Decoupling Energy: 0.0000041235
3 OT DIIS 0.80E-01 17.2 0.00000726 -72.4469987765 -1.17E-06
Decoupling Energy: 0.0000041213
4 OT DIIS 0.80E-01 16.8 0.00000238 -72.4469988458 -6.93E-08
Decoupling Energy: 0.0000041216
5 OT DIIS 0.80E-01 16.8 0.00000052 -72.4469988544 -8.63E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0362487983 0.9637512017
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -177.6860706158 -176.7223106480
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000087661
Total charge density (r-space): -0.0000087661
Total Rho_soft + Rho0_soft (g-space): -0.0000090082
Overlap energy of the core charge distribution: 0.00000835410465
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.47559700899659
Hartree energy: 122.52787322592343
Exchange-correlation energy: -27.49412164556177
GAPW| Exc from hard and soft atomic rho1: -0.71813437494348
GAPW| local Eh = 1 center integrals: -51.30225738399318
Total energy: -72.44699885440798
outer SCF iter = 1 RMS gradient = 0.52E-06 energy = -72.4469988544
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000041216
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.446998854804235
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 422
TIME [fs] = 211.000000
CONSERVED QUANTITY [hartree] = -0.723977103476E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 103.26 107.58
ENERGY DRIFT PER ATOM [K] = 0.162957964896E+01 0.132833050170E+01
POTENTIAL ENERGY[hartree] = -0.724469988548E+02 -0.724460061537E+02
KINETIC ENERGY [hartree] = 0.476657361678E-01 0.471459686795E-01
TEMPERATURE [K] = 228.055 225.568
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000040486
1 OT DIIS 0.80E-01 14.6 0.00003783 -72.4523576075 -7.25E+01
Decoupling Energy: 0.0000040524
2 OT DIIS 0.80E-01 17.1 0.00002546 -72.4523586269 -1.02E-06
Decoupling Energy: 0.0000040567
3 OT DIIS 0.80E-01 17.4 0.00000620 -72.4523595028 -8.76E-07
Decoupling Energy: 0.0000040552
4 OT DIIS 0.80E-01 17.7 0.00000204 -72.4523595533 -5.04E-08
Decoupling Energy: 0.0000040554
5 OT DIIS 0.80E-01 17.1 0.00000044 -72.4523595596 -6.34E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0318541890 0.9681458110
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -178.6314340344 -177.6632795223
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000087012
Total charge density (r-space): -0.0000087012
Total Rho_soft + Rho0_soft (g-space): -0.0000089424
Overlap energy of the core charge distribution: 0.00000878032277
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.59097939805501
Hartree energy: 122.43274656198230
Exchange-correlation energy: -27.52939995765106
GAPW| Exc from hard and soft atomic rho1: -0.72178889332674
GAPW| local Eh = 1 center integrals: -51.28894141004017
Total energy: -72.45235955959211
outer SCF iter = 1 RMS gradient = 0.44E-06 energy = -72.4523595596
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000040554
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.452359559886091
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 423
TIME [fs] = 211.500000
CONSERVED QUANTITY [hartree] = -0.723977971789E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 104.68 107.57
ENERGY DRIFT PER ATOM [K] = 0.102026581770E+01 0.132760221640E+01
POTENTIAL ENERGY[hartree] = -0.724523595599E+02 -0.724460211736E+02
KINETIC ENERGY [hartree] = 0.529377717505E-01 0.471596608854E-01
TEMPERATURE [K] = 253.279 225.634
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000039810
1 OT DIIS 0.80E-01 14.0 0.00003065 -72.4571053215 -7.25E+01
Decoupling Energy: 0.0000039823
2 OT DIIS 0.80E-01 17.3 0.00002037 -72.4571059864 -6.65E-07
Decoupling Energy: 0.0000039838
3 OT DIIS 0.80E-01 17.7 0.00000542 -72.4571065349 -5.48E-07
Decoupling Energy: 0.0000039834
4 OT DIIS 0.80E-01 17.5 0.00000162 -72.4571065738 -3.89E-08
Decoupling Energy: 0.0000039834
5 OT DIIS 0.80E-01 17.0 0.00000034 -72.4571065778 -3.99E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0268669475 0.9731330525
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -179.7055259939 -178.7323843226
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000086188
Total charge density (r-space): -0.0000086189
Total Rho_soft + Rho0_soft (g-space): -0.0000088595
Overlap energy of the core charge distribution: 0.00000933416228
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.72296425429639
Hartree energy: 122.32504717703151
Exchange-correlation energy: -27.56941419965299
GAPW| Exc from hard and soft atomic rho1: -0.72595639411324
GAPW| local Eh = 1 center integrals: -51.27379271058723
Total energy: -72.45710657779752
outer SCF iter = 1 RMS gradient = 0.34E-06 energy = -72.4571065778
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000039834
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.457106577970379
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 424
TIME [fs] = 212.000000
CONSERVED QUANTITY [hartree] = -0.723978785965E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 104.44 107.56
ENERGY DRIFT PER ATOM [K] = 0.448940801272E+00 0.132552990174E+01
POTENTIAL ENERGY[hartree] = -0.724571065780E+02 -0.724460473184E+02
KINETIC ENERGY [hartree] = 0.576013564468E-01 0.471842875258E-01
TEMPERATURE [K] = 275.592 225.752
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000038862
1 OT DIIS 0.80E-01 14.0 0.00002632 -72.4599901196 -7.25E+01
Decoupling Energy: 0.0000038849
2 OT DIIS 0.80E-01 17.0 0.00001682 -72.4599906011 -4.81E-07
Decoupling Energy: 0.0000038837
3 OT DIIS 0.80E-01 17.6 0.00000535 -72.4599909526 -3.52E-07
Decoupling Energy: 0.0000038841
4 OT DIIS 0.80E-01 17.4 0.00000125 -72.4599909917 -3.90E-08
Decoupling Energy: 0.0000038840
5 OT DIIS 0.80E-01 17.2 0.00000025 -72.4599909941 -2.46E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0215996006 0.9784003994
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -180.8351598273 -179.8567509113
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000085167
Total charge density (r-space): -0.0000085167
Total Rho_soft + Rho0_soft (g-space): -0.0000087568
Overlap energy of the core charge distribution: 0.00001017134068
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.86368808526682
Hartree energy: 122.21196009856747
Exchange-correlation energy: -27.61153817754859
GAPW| Exc from hard and soft atomic rho1: -0.73038947792163
GAPW| local Eh = 1 center integrals: -51.25775765489556
Total energy: -72.45999099412502
outer SCF iter = 1 RMS gradient = 0.25E-06 energy = -72.4599909941
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000038840
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.459990994213783
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 425
TIME [fs] = 212.500000
CONSERVED QUANTITY [hartree] = -0.723979240075E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 104.02 107.55
ENERGY DRIFT PER ATOM [K] = 0.130282021496E+00 0.132271755379E+01
POTENTIAL ENERGY[hartree] = -0.724599909942E+02 -0.724460801271E+02
KINETIC ENERGY [hartree] = 0.604382112965E-01 0.472154732288E-01
TEMPERATURE [K] = 289.164 225.901
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000038044
1 OT DIIS 0.80E-01 14.2 0.00002971 -72.4603305638 -7.25E+01
Decoupling Energy: 0.0000038004
2 OT DIIS 0.80E-01 17.4 0.00001851 -72.4603311704 -6.07E-07
Decoupling Energy: 0.0000037969
3 OT DIIS 0.80E-01 17.9 0.00000625 -72.4603315802 -4.10E-07
Decoupling Energy: 0.0000037979
4 OT DIIS 0.80E-01 17.1 0.00000130 -72.4603316340 -5.37E-08
Decoupling Energy: 0.0000037978
5 OT DIIS 0.80E-01 17.1 0.00000024 -72.4603316367 -2.76E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0164383533 0.9835616467
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -181.9333311102 -180.9497610660
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000083975
Total charge density (r-space): -0.0000083975
Total Rho_soft + Rho0_soft (g-space): -0.0000086373
Overlap energy of the core charge distribution: 0.00001136917062
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.00299174912251
Hartree energy: 122.10202680869642
Exchange-correlation energy: -27.65261610099412
GAPW| Exc from hard and soft atomic rho1: -0.73476980686987
GAPW| local Eh = 1 center integrals: -51.24201161691001
Total energy: -72.46033163671868
outer SCF iter = 1 RMS gradient = 0.24E-06 energy = -72.4603316367
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000037978
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.460331636801413
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 426
TIME [fs] = 213.000000
CONSERVED QUANTITY [hartree] = -0.723979128428E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 104.61 107.55
ENERGY DRIFT PER ATOM [K] = 0.208627422710E+00 0.132010231874E+01
POTENTIAL ENERGY[hartree] = -0.724603316368E+02 -0.724461135813E+02
KINETIC ENERGY [hartree] = 0.607878110691E-01 0.472473331768E-01
TEMPERATURE [K] = 290.837 226.053
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000037371
1 OT DIIS 0.80E-01 14.2 0.00003881 -72.4583207988 -7.25E+01
Decoupling Energy: 0.0000037307
2 OT DIIS 0.80E-01 17.5 0.00002444 -72.4583218392 -1.04E-06
Decoupling Energy: 0.0000037251
3 OT DIIS 0.80E-01 17.3 0.00000802 -72.4583225648 -7.26E-07
Decoupling Energy: 0.0000037270
4 OT DIIS 0.80E-01 17.6 0.00000178 -72.4583226531 -8.83E-08
Decoupling Energy: 0.0000037269
5 OT DIIS 0.80E-01 17.4 0.00000035 -72.4583226582 -5.09E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0118328058 0.9881671942
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -182.9041835433 -181.9160080763
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000082729
Total charge density (r-space): -0.0000082729
Total Rho_soft + Rho0_soft (g-space): -0.0000085138
Overlap energy of the core charge distribution: 0.00001283082872
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.12859713019303
Hartree energy: 122.00475814098735
Exchange-correlation energy: -27.68908717702833
GAPW| Exc from hard and soft atomic rho1: -0.73871236084862
GAPW| local Eh = 1 center integrals: -51.22792718344042
Total energy: -72.45832265824251
outer SCF iter = 1 RMS gradient = 0.35E-06 energy = -72.4583226582
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000037269
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.458322658416279
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 427
TIME [fs] = 213.500000
CONSERVED QUANTITY [hartree] = -0.723978468003E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 104.83 107.54
ENERGY DRIFT PER ATOM [K] = 0.672062024827E+00 0.131858465997E+01
POTENTIAL ENERGY[hartree] = -0.724583226584E+02 -0.724461421740E+02
KINETIC ENERGY [hartree] = 0.588426973992E-01 0.472744885965E-01
TEMPERATURE [K] = 281.531 226.183
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000036713
1 OT DIIS 0.80E-01 14.2 0.00004853 -72.4549967805 -7.25E+01
Decoupling Energy: 0.0000036630
2 OT DIIS 0.80E-01 17.3 0.00003097 -72.4549984171 -1.64E-06
Decoupling Energy: 0.0000036557
3 OT DIIS 0.80E-01 17.3 0.00000978 -72.4549996055 -1.19E-06
Decoupling Energy: 0.0000036587
4 OT DIIS 0.80E-01 17.7 0.00000232 -72.4549997361 -1.31E-07
Decoupling Energy: 0.0000036585
5 OT DIIS 0.80E-01 17.7 0.00000047 -72.4549997446 -8.53E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0082515311 0.9917484689
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -183.6526067215 -182.6608500905
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000081621
Total charge density (r-space): -0.0000081621
Total Rho_soft + Rho0_soft (g-space): -0.0000084043
Overlap energy of the core charge distribution: 0.00001427868524
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.22731690067928
Hartree energy: 121.92970650133432
Exchange-correlation energy: -27.71732784382266
GAPW| Exc from hard and soft atomic rho1: -0.74180356036175
GAPW| local Eh = 1 center integrals: -51.21694198222338
Total energy: -72.45499974464319
outer SCF iter = 1 RMS gradient = 0.47E-06 energy = -72.4549997446
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000036585
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.454999744971332
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 428
TIME [fs] = 214.000000
CONSERVED QUANTITY [hartree] = -0.723977517118E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 105.22 107.53
ENERGY DRIFT PER ATOM [K] = 0.133931855214E+01 0.131863310364E+01
POTENTIAL ENERGY[hartree] = -0.724549997450E+02 -0.724461628693E+02
KINETIC ENERGY [hartree] = 0.556127903523E-01 0.472939706100E-01
TEMPERATURE [K] = 266.077 226.276
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000036192
1 OT DIIS 0.80E-01 13.9 0.00005547 -72.4518351379 -7.25E+01
Decoupling Energy: 0.0000036099
2 OT DIIS 0.80E-01 17.5 0.00003573 -72.4518372851 -2.15E-06
Decoupling Energy: 0.0000036017
3 OT DIIS 0.80E-01 17.2 0.00001096 -72.4518388893 -1.60E-06
Decoupling Energy: 0.0000036054
4 OT DIIS 0.80E-01 17.0 0.00000271 -72.4518390527 -1.63E-07
Decoupling Energy: 0.0000036052
5 OT DIIS 0.80E-01 17.2 0.00000055 -72.4518390643 -1.16E-08
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0061117787 0.9938882213
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -184.0974258940 -183.1035295854
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000080873
Total charge density (r-space): -0.0000080873
Total Rho_soft + Rho0_soft (g-space): -0.0000083250
Overlap energy of the core charge distribution: 0.00001533752923
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.28716554618416
Hartree energy: 121.88512702307145
Exchange-correlation energy: -27.73417490054664
GAPW| Exc from hard and soft atomic rho1: -0.74366709806115
GAPW| local Eh = 1 center integrals: -51.21034093354790
Total energy: -72.45183906430510
outer SCF iter = 1 RMS gradient = 0.55E-06 energy = -72.4518390643
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000036053
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.451839064743723
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 429
TIME [fs] = 214.500000
CONSERVED QUANTITY [hartree] = -0.723976673297E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 103.34 107.52
ENERGY DRIFT PER ATOM [K] = 0.193144536510E+01 0.132006157045E+01
POTENTIAL ENERGY[hartree] = -0.724518390647E+02 -0.724461761005E+02
KINETIC ENERGY [hartree] = 0.525345275190E-01 0.473061863604E-01
TEMPERATURE [K] = 251.350 226.335
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000035931
1 OT DIIS 0.80E-01 14.2 0.00005788 -72.4501417732 -7.25E+01
Decoupling Energy: 0.0000035837
2 OT DIIS 0.80E-01 17.0 0.00003753 -72.4501441180 -2.34E-06
Decoupling Energy: 0.0000035754
3 OT DIIS 0.80E-01 17.1 0.00001129 -72.4501459074 -1.79E-06
Decoupling Energy: 0.0000035794
4 OT DIIS 0.80E-01 16.8 0.00000287 -72.4501460806 -1.73E-07
Decoupling Energy: 0.0000035792
5 OT DIIS 0.80E-01 17.3 0.00000058 -72.4501460937 -1.31E-08
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0056981189 0.9943018811
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -184.1852029373 -183.1908929903
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000080660
Total charge density (r-space): -0.0000080660
Total Rho_soft + Rho0_soft (g-space): -0.0000083057
Overlap energy of the core charge distribution: 0.00001568313960
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.29984266568628
Hartree energy: 121.87651361525627
Exchange-correlation energy: -27.73750832023554
GAPW| Exc from hard and soft atomic rho1: -0.74404225520506
GAPW| local Eh = 1 center integrals: -51.20900344338293
Total energy: -72.45014609367563
outer SCF iter = 1 RMS gradient = 0.58E-06 energy = -72.4501460937
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000035793
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.450146094169952
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 430
TIME [fs] = 215.000000
CONSERVED QUANTITY [hartree] = -0.723976292758E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 102.97 107.51
ENERGY DRIFT PER ATOM [K] = 0.219847757224E+01 0.132210439836E+01
POTENTIAL ENERGY[hartree] = -0.724501460942E+02 -0.724461853330E+02
KINETIC ENERGY [hartree] = 0.508777360367E-01 0.473144922898E-01
TEMPERATURE [K] = 243.423 226.375
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000035980
1 OT DIIS 0.80E-01 14.2 0.00005521 -72.4505056392 -7.25E+01
Decoupling Energy: 0.0000035895
2 OT DIIS 0.80E-01 16.8 0.00003602 -72.4505077789 -2.14E-06
Decoupling Energy: 0.0000035819
3 OT DIIS 0.80E-01 17.2 0.00001070 -72.4505094437 -1.66E-06
Decoupling Energy: 0.0000035858
4 OT DIIS 0.80E-01 17.1 0.00000279 -72.4505095994 -1.56E-07
Decoupling Energy: 0.0000035856
5 OT DIIS 0.80E-01 16.6 0.00000056 -72.4505096116 -1.22E-08
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0070968702 0.9929031298
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -183.9007408006 -182.9078295663
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000081045
Total charge density (r-space): -0.0000081045
Total Rho_soft + Rho0_soft (g-space): -0.0000083423
Overlap energy of the core charge distribution: 0.00001519145762
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.26274310542964
Hartree energy: 121.90545468915475
Exchange-correlation energy: -27.72671073733994
GAPW| Exc from hard and soft atomic rho1: -0.74284773987887
GAPW| local Eh = 1 center integrals: -51.21320008150145
Total energy: -72.45050961161246
outer SCF iter = 1 RMS gradient = 0.56E-06 energy = -72.4505096116
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000035856
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.450509612062348
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 431
TIME [fs] = 215.500000
CONSERVED QUANTITY [hartree] = -0.723976520110E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 102.44 107.50
ENERGY DRIFT PER ATOM [K] = 0.203893996765E+01 0.132376758994E+01
POTENTIAL ENERGY[hartree] = -0.724505096121E+02 -0.724461953662E+02
KINETIC ENERGY [hartree] = 0.512166723097E-01 0.473235460718E-01
TEMPERATURE [K] = 245.044 226.418
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000036210
1 OT DIIS 0.80E-01 14.0 0.00004821 -72.4525745340 -7.25E+01
Decoupling Energy: 0.0000036141
2 OT DIIS 0.80E-01 17.5 0.00003166 -72.4525761703 -1.64E-06
Decoupling Energy: 0.0000036080
3 OT DIIS 0.80E-01 17.0 0.00000931 -72.4525774716 -1.30E-06
Decoupling Energy: 0.0000036113
4 OT DIIS 0.80E-01 17.2 0.00000248 -72.4525775900 -1.18E-07
Decoupling Energy: 0.0000036110
5 OT DIIS 0.80E-01 17.5 0.00000049 -72.4525775997 -9.73E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0101701308 0.9898298692
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -183.2711764019 -182.2813383371
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000081956
Total charge density (r-space): -0.0000081956
Total Rho_soft + Rho0_soft (g-space): -0.0000084325
Overlap energy of the core charge distribution: 0.00001399668737
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.17975052418480
Hartree energy: 121.96918552396167
Exchange-correlation energy: -27.70284461086947
GAPW| Exc from hard and soft atomic rho1: -0.74020689924275
GAPW| local Eh = 1 center integrals: -51.22251209549033
Total energy: -72.45257759970295
outer SCF iter = 1 RMS gradient = 0.49E-06 energy = -72.4525775997
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000036111
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.452577600053303
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 432
TIME [fs] = 216.000000
CONSERVED QUANTITY [hartree] = -0.723977226713E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 103.34 107.49
ENERGY DRIFT PER ATOM [K] = 0.154310185874E+01 0.132427530815E+01
POTENTIAL ENERGY[hartree] = -0.724525776001E+02 -0.724462101398E+02
KINETIC ENERGY [hartree] = 0.532121158123E-01 0.473371770203E-01
TEMPERATURE [K] = 254.591 226.483
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000036502
1 OT DIIS 0.80E-01 14.5 0.00003879 -72.4552469627 -7.25E+01
Decoupling Energy: 0.0000036456
2 OT DIIS 0.80E-01 17.3 0.00002566 -72.4552480252 -1.06E-06
Decoupling Energy: 0.0000036416
3 OT DIIS 0.80E-01 17.0 0.00000747 -72.4552488914 -8.66E-07
Decoupling Energy: 0.0000036439
4 OT DIIS 0.80E-01 17.2 0.00000205 -72.4552489679 -7.65E-08
Decoupling Energy: 0.0000036436
5 OT DIIS 0.80E-01 16.8 0.00000040 -72.4552489745 -6.58E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0145787408 0.9854212592
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -182.3623883381 -181.3769587577
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000083212
Total charge density (r-space): -0.0000083212
Total Rho_soft + Rho0_soft (g-space): -0.0000085595
Overlap energy of the core charge distribution: 0.00001241748440
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.06052410791930
Hartree energy: 122.06099050003576
Exchange-correlation energy: -27.66848402746297
GAPW| Exc from hard and soft atomic rho1: -0.73642497874974
GAPW| local Eh = 1 center integrals: -51.23590295475631
Total energy: -72.45524897446379
outer SCF iter = 1 RMS gradient = 0.40E-06 energy = -72.4552489745
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000036437
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.455248974698719
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 433
TIME [fs] = 216.500000
CONSERVED QUANTITY [hartree] = -0.723978091764E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 103.08 107.48
ENERGY DRIFT PER ATOM [K] = 0.936076901872E+00 0.132337877604E+01
POTENTIAL ENERGY[hartree] = -0.724552489747E+02 -0.724462310148E+02
KINETIC ENERGY [hartree] = 0.557950222753E-01 0.473567101502E-01
TEMPERATURE [K] = 266.949 226.576
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000037016
1 OT DIIS 0.80E-01 14.0 0.00002999 -72.4571610911 -7.25E+01
Decoupling Energy: 0.0000036996
2 OT DIIS 0.80E-01 17.4 0.00001994 -72.4571617275 -6.36E-07
Decoupling Energy: 0.0000036981
3 OT DIIS 0.80E-01 16.6 0.00000578 -72.4571622555 -5.28E-07
Decoupling Energy: 0.0000036991
4 OT DIIS 0.80E-01 17.2 0.00000160 -72.4571623013 -4.58E-08
Decoupling Energy: 0.0000036989
5 OT DIIS 0.80E-01 17.2 0.00000032 -72.4571623053 -3.98E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0198455111 0.9801544889
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -181.2685548539 -180.2883919060
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000084590
Total charge density (r-space): -0.0000084590
Total Rho_soft + Rho0_soft (g-space): -0.0000086983
Overlap energy of the core charge distribution: 0.00001080731910
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.91856473218634
Hartree energy: 122.17132857102916
Exchange-correlation energy: -27.62726024246627
GAPW| Exc from hard and soft atomic rho1: -0.73192771682277
GAPW| local Eh = 1 center integrals: -51.25191441763428
Total energy: -72.45716230532297
outer SCF iter = 1 RMS gradient = 0.32E-06 energy = -72.4571623053
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000036990
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.457162305469339
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 434
TIME [fs] = 217.000000
CONSERVED QUANTITY [hartree] = -0.723978766756E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 103.19 107.47
ENERGY DRIFT PER ATOM [K] = 0.462420415947E+00 0.132139500101E+01
POTENTIAL ENERGY[hartree] = -0.724571623055E+02 -0.724462562021E+02
KINETIC ENERGY [hartree] = 0.576388138728E-01 0.473804016334E-01
TEMPERATURE [K] = 275.771 226.690
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000037615
1 OT DIIS 0.80E-01 14.2 0.00002585 -72.4572345217 -7.25E+01
Decoupling Energy: 0.0000037623
2 OT DIIS 0.80E-01 16.8 0.00001703 -72.4572349926 -4.71E-07
Decoupling Energy: 0.0000037632
3 OT DIIS 0.80E-01 17.1 0.00000511 -72.4572353710 -3.78E-07
Decoupling Energy: 0.0000037631
4 OT DIIS 0.80E-01 17.0 0.00000134 -72.4572354069 -3.59E-08
Decoupling Energy: 0.0000037629
5 OT DIIS 0.80E-01 16.5 0.00000027 -72.4572354097 -2.78E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0254372943 0.9745627057
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -180.0975467233 -179.1229754290
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000085886
Total charge density (r-space): -0.0000085886
Total Rho_soft + Rho0_soft (g-space): -0.0000088288
Overlap energy of the core charge distribution: 0.00000942883512
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.76874288574069
Hartree energy: 122.28934578004825
Exchange-correlation energy: -27.58326672578324
GAPW| Exc from hard and soft atomic rho1: -0.72718334852965
GAPW| local Eh = 1 center integrals: -51.26891939104113
Total energy: -72.45723540966419
outer SCF iter = 1 RMS gradient = 0.27E-06 energy = -72.4572354097
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000037629
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.457235409771684
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 435
TIME [fs] = 217.500000
CONSERVED QUANTITY [hartree] = -0.723979021941E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 101.85 107.46
ENERGY DRIFT PER ATOM [K] = 0.283351986168E+00 0.131900869523E+01
POTENTIAL ENERGY[hartree] = -0.724572354098E+02 -0.724462814416E+02
KINETIC ENERGY [hartree] = 0.576843278792E-01 0.474040888202E-01
TEMPERATURE [K] = 275.989 226.803
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000038330
1 OT DIIS 0.80E-01 14.3 0.00002829 -72.4550309506 -7.25E+01
Decoupling Energy: 0.0000038364
2 OT DIIS 0.80E-01 16.7 0.00001828 -72.4550315095 -5.59E-07
Decoupling Energy: 0.0000038396
3 OT DIIS 0.80E-01 17.2 0.00000575 -72.4550319320 -4.22E-07
Decoupling Energy: 0.0000038386
4 OT DIIS 0.80E-01 17.2 0.00000135 -72.4550319770 -4.50E-08
Decoupling Energy: 0.0000038384
5 OT DIIS 0.80E-01 17.0 0.00000028 -72.4550319799 -2.87E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0308419978 0.9691580022
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -178.9558755103 -177.9867088117
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000086964
Total charge density (r-space): -0.0000086964
Total Rho_soft + Rho0_soft (g-space): -0.0000089370
Overlap energy of the core charge distribution: 0.00000840830932
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.62503278817250
Hartree energy: 122.40436795646637
Exchange-correlation energy: -27.54048805910096
GAPW| Exc from hard and soft atomic rho1: -0.72263180022517
GAPW| local Eh = 1 center integrals: -51.28535723455919
Total energy: -72.45503197987134
outer SCF iter = 1 RMS gradient = 0.28E-06 energy = -72.4550319799
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000038384
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.455031979981683
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 436
TIME [fs] = 218.000000
CONSERVED QUANTITY [hartree] = -0.723978805612E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 103.06 107.45
ENERGY DRIFT PER ATOM [K] = 0.435154188709E+00 0.131698150600E+01
POTENTIAL ENERGY[hartree] = -0.724550319800E+02 -0.724463015117E+02
KINETIC ENERGY [hartree] = 0.555004995354E-01 0.474226585695E-01
TEMPERATURE [K] = 265.540 226.892
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000039126
1 OT DIIS 0.80E-01 14.2 0.00003429 -72.4508551828 -7.25E+01
Decoupling Energy: 0.0000039182
2 OT DIIS 0.80E-01 17.1 0.00002203 -72.4508560013 -8.18E-07
Decoupling Energy: 0.0000039232
3 OT DIIS 0.80E-01 17.2 0.00000703 -72.4508566085 -6.07E-07
Decoupling Energy: 0.0000039216
4 OT DIIS 0.80E-01 17.1 0.00000159 -72.4508566758 -6.74E-08
Decoupling Energy: 0.0000039214
5 OT DIIS 0.80E-01 16.5 0.00000032 -72.4508566798 -3.97E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0356236891 0.9643763109
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -177.9366601419 -176.9722750549
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000087762
Total charge density (r-space): -0.0000087762
Total Rho_soft + Rho0_soft (g-space): -0.0000090157
Overlap energy of the core charge distribution: 0.00000775764031
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.49895886990771
Hartree energy: 122.50705202832199
Exchange-correlation energy: -27.50237377711075
GAPW| Exc from hard and soft atomic rho1: -0.71863678831923
GAPW| local Eh = 1 center integrals: -51.29990073131118
Total energy: -72.45085667980538
outer SCF iter = 1 RMS gradient = 0.32E-06 energy = -72.4508566798
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000039215
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.450856679951983
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 437
TIME [fs] = 218.500000
CONSERVED QUANTITY [hartree] = -0.723978218575E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 102.75 107.44
ENERGY DRIFT PER ATOM [K] = 0.847090688056E+00 0.131590624097E+01
POTENTIAL ENERGY[hartree] = -0.724508566800E+02 -0.724463119354E+02
KINETIC ENERGY [hartree] = 0.513819877816E-01 0.474317188194E-01
TEMPERATURE [K] = 245.835 226.935
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000039945
1 OT DIIS 0.80E-01 14.2 0.00004050 -72.4456075563 -7.24E+01
Decoupling Energy: 0.0000040018
2 OT DIIS 0.80E-01 17.0 0.00002613 -72.4456087005 -1.14E-06
Decoupling Energy: 0.0000040084
3 OT DIIS 0.80E-01 16.9 0.00000833 -72.4456095604 -8.60E-07
Decoupling Energy: 0.0000040061
4 OT DIIS 0.80E-01 17.4 0.00000192 -72.4456096550 -9.46E-08
Decoupling Energy: 0.0000040060
5 OT DIIS 0.80E-01 17.4 0.00000038 -72.4456096607 -5.75E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0394526976 0.9605473024
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -177.1124812382 -176.1519251077
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000088281
Total charge density (r-space): -0.0000088281
Total Rho_soft + Rho0_soft (g-space): -0.0000090678
Overlap energy of the core charge distribution: 0.00000742206170
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.39886234547198
Hartree energy: 122.59009019924828
Exchange-correlation energy: -27.47159620987420
GAPW| Exc from hard and soft atomic rho1: -0.71546307115106
GAPW| local Eh = 1 center integrals: -51.31154630754386
Total energy: -72.44560966072137
outer SCF iter = 1 RMS gradient = 0.38E-06 energy = -72.4456096607
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000040060
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.445609660929762
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 438
TIME [fs] = 219.000000
CONSERVED QUANTITY [hartree] = -0.723977445573E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 103.42 107.43
ENERGY DRIFT PER ATOM [K] = 0.138952301777E+01 0.131607431580E+01
POTENTIAL ENERGY[hartree] = -0.724456096609E+02 -0.724463103320E+02
KINETIC ENERGY [hartree] = 0.462105241979E-01 0.474289307039E-01
TEMPERATURE [K] = 221.093 226.922
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000040527
1 OT DIIS 0.80E-01 14.2 0.00004547 -72.4404987023 -7.24E+01
Decoupling Energy: 0.0000040611
2 OT DIIS 0.80E-01 17.3 0.00002957 -72.4405001497 -1.45E-06
Decoupling Energy: 0.0000040688
3 OT DIIS 0.80E-01 17.8 0.00000929 -72.4405012659 -1.12E-06
Decoupling Energy: 0.0000040661
4 OT DIIS 0.80E-01 17.4 0.00000224 -72.4405013838 -1.18E-07
Decoupling Energy: 0.0000040659
5 OT DIIS 0.80E-01 16.7 0.00000044 -72.4405013915 -7.75E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0421110930 0.9578889070
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -176.5332135374 -175.5753157745
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000088558
Total charge density (r-space): -0.0000088558
Total Rho_soft + Rho0_soft (g-space): -0.0000090938
Overlap energy of the core charge distribution: 0.00000732312031
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.32991554181264
Hartree energy: 122.64843184501143
Exchange-correlation energy: -27.44998624536788
GAPW| Exc from hard and soft atomic rho1: -0.71327657015041
GAPW| local Eh = 1 center integrals: -51.31962924700286
Total energy: -72.44050139151099
outer SCF iter = 1 RMS gradient = 0.44E-06 energy = -72.4405013915
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000040660
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.440501391764826
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 439
TIME [fs] = 219.500000
CONSERVED QUANTITY [hartree] = -0.723976687335E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 104.24 107.42
ENERGY DRIFT PER ATOM [K] = 0.192159449663E+01 0.131745363284E+01
POTENTIAL ENERGY[hartree] = -0.724405013918E+02 -0.724462970998E+02
KINETIC ENERGY [hartree] = 0.411765219154E-01 0.474146883148E-01
TEMPERATURE [K] = 197.008 226.854
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000040894
1 OT DIIS 0.80E-01 14.2 0.00004875 -72.4367298427 -7.24E+01
Decoupling Energy: 0.0000040983
2 OT DIIS 0.80E-01 16.9 0.00003201 -72.4367315137 -1.67E-06
Decoupling Energy: 0.0000041066
3 OT DIIS 0.80E-01 16.7 0.00000978 -72.4367328425 -1.33E-06
Decoupling Energy: 0.0000041035
4 OT DIIS 0.80E-01 17.3 0.00000248 -72.4367329731 -1.31E-07
Decoupling Energy: 0.0000041034
5 OT DIIS 0.80E-01 17.3 0.00000048 -72.4367329825 -9.41E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0434812902 0.9565187098
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -176.2275622801 -175.2710347062
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000088641
Total charge density (r-space): -0.0000088641
Total Rho_soft + Rho0_soft (g-space): -0.0000091048
Overlap energy of the core charge distribution: 0.00000738559019
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.29461212173441
Hartree energy: 122.67915346089498
Exchange-correlation energy: -27.43859325778278
GAPW| Exc from hard and soft atomic rho1: -0.71215905370255
GAPW| local Eh = 1 center integrals: -51.32378960026789
Total energy: -72.43673298246787
outer SCF iter = 1 RMS gradient = 0.48E-06 energy = -72.4367329825
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000041035
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.436732982813041
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 440
TIME [fs] = 220.000000
CONSERVED QUANTITY [hartree] = -0.723976116910E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 102.29 107.41
ENERGY DRIFT PER ATOM [K] = 0.232187417999E+01 0.131973640681E+01
POTENTIAL ENERGY[hartree] = -0.724367329828E+02 -0.724462753632E+02
KINETIC ENERGY [hartree] = 0.374637609603E-01 0.473920725708E-01
TEMPERATURE [K] = 179.244 226.746
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000040712
1 OT DIIS 0.80E-01 13.9 0.00005027 -72.4352103950 -7.24E+01
Decoupling Energy: 0.0000040800
2 OT DIIS 0.80E-01 17.2 0.00003331 -72.4352121800 -1.78E-06
Decoupling Energy: 0.0000040884
3 OT DIIS 0.80E-01 17.0 0.00000978 -72.4352136423 -1.46E-06
Decoupling Energy: 0.0000040851
4 OT DIIS 0.80E-01 17.1 0.00000263 -72.4352137722 -1.30E-07
Decoupling Energy: 0.0000040850
5 OT DIIS 0.80E-01 17.7 0.00000052 -72.4352137827 -1.05E-08
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0435272032 0.9564727968
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -176.2065377133 -175.2500560587
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000088578
Total charge density (r-space): -0.0000088578
Total Rho_soft + Rho0_soft (g-space): -0.0000090987
Overlap energy of the core charge distribution: 0.00000754576119
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.29344676354447
Hartree energy: 122.68114673315452
Exchange-correlation energy: -27.43780648171909
GAPW| Exc from hard and soft atomic rho1: -0.71212833085608
GAPW| local Eh = 1 center integrals: -51.32391597369730
Total energy: -72.43521378274650
outer SCF iter = 1 RMS gradient = 0.52E-06 energy = -72.4352137827
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000040851
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.435213783136163
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 441
TIME [fs] = 220.500000
CONSERVED QUANTITY [hartree] = -0.723975863270E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 103.64 107.40
ENERGY DRIFT PER ATOM [K] = 0.249985900409E+01 0.132241242177E+01
POTENTIAL ENERGY[hartree] = -0.724352137831E+02 -0.724462502802E+02
KINETIC ENERGY [hartree] = 0.359686302972E-01 0.473661690736E-01
TEMPERATURE [K] = 172.091 226.622
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000040758
1 OT DIIS 0.80E-01 14.2 0.00004982 -72.4363456422 -7.24E+01
Decoupling Energy: 0.0000040841
2 OT DIIS 0.80E-01 17.1 0.00003327 -72.4363474022 -1.76E-06
Decoupling Energy: 0.0000040921
3 OT DIIS 0.80E-01 17.8 0.00000932 -72.4363488807 -1.48E-06
Decoupling Energy: 0.0000040887
4 OT DIIS 0.80E-01 17.2 0.00000265 -72.4363489977 -1.17E-07
Decoupling Energy: 0.0000040886
5 OT DIIS 0.80E-01 17.2 0.00000053 -72.4363490084 -1.07E-08
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0422752476 0.9577247524
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -176.4670214911 -175.5092878987
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000088400
Total charge density (r-space): -0.0000088400
Total Rho_soft + Rho0_soft (g-space): -0.0000090828
Overlap energy of the core charge distribution: 0.00000774709066
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.32554980512247
Hartree energy: 122.65478487931597
Exchange-correlation energy: -27.44748064501326
GAPW| Exc from hard and soft atomic rho1: -0.71315737051424
GAPW| local Eh = 1 center integrals: -51.32008938545068
Total energy: -72.43634900838332
outer SCF iter = 1 RMS gradient = 0.53E-06 energy = -72.4363490084
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000040887
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.436349008785527
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 442
TIME [fs] = 221.000000
CONSERVED QUANTITY [hartree] = -0.723976003941E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 103.90 107.39
ENERGY DRIFT PER ATOM [K] = 0.240114720789E+01 0.132485299821E+01
POTENTIAL ENERGY[hartree] = -0.724363490088E+02 -0.724462278792E+02
KINETIC ENERGY [hartree] = 0.370885080409E-01 0.473429164469E-01
TEMPERATURE [K] = 177.449 226.510
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000040896
1 OT DIIS 0.80E-01 14.5 0.00004693 -72.4399118001 -7.24E+01
Decoupling Energy: 0.0000040968
2 OT DIIS 0.80E-01 17.3 0.00003152 -72.4399133661 -1.57E-06
Decoupling Energy: 0.0000041040
3 OT DIIS 0.80E-01 17.3 0.00000844 -72.4399147055 -1.34E-06
Decoupling Energy: 0.0000041007
4 OT DIIS 0.80E-01 17.3 0.00000252 -72.4399148007 -9.52E-08
Decoupling Energy: 0.0000041006
5 OT DIIS 0.80E-01 17.1 0.00000051 -72.4399148104 -9.67E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0398015404 0.9601984596
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -176.9938318387 -176.0336245679
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000088112
Total charge density (r-space): -0.0000088112
Total Rho_soft + Rho0_soft (g-space): -0.0000090533
Overlap energy of the core charge distribution: 0.00000794830651
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.38909852612754
Hartree energy: 122.60169727495770
Exchange-correlation energy: -27.46702346871465
GAPW| Exc from hard and soft atomic rho1: -0.71518681824503
GAPW| local Eh = 1 center integrals: -51.31254423386778
Total energy: -72.43991481036994
outer SCF iter = 1 RMS gradient = 0.51E-06 energy = -72.4399148104
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000041007
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.439914810757472
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 443
TIME [fs] = 221.500000
CONSERVED QUANTITY [hartree] = -0.723976546497E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 103.62 107.39
ENERGY DRIFT PER ATOM [K] = 0.202042355869E+01 0.132642313492E+01
POTENTIAL ENERGY[hartree] = -0.724399148108E+02 -0.724462136284E+02
KINETIC ENERGY [hartree] = 0.405987000623E-01 0.473276924821E-01
TEMPERATURE [K] = 194.243 226.438
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000040604
1 OT DIIS 0.80E-01 13.9 0.00004123 -72.4450528835 -7.24E+01
Decoupling Energy: 0.0000040661
2 OT DIIS 0.80E-01 17.0 0.00002778 -72.4450540942 -1.21E-06
Decoupling Energy: 0.0000040717
3 OT DIIS 0.80E-01 16.9 0.00000721 -72.4450551414 -1.05E-06
Decoupling Energy: 0.0000040689
4 OT DIIS 0.80E-01 17.4 0.00000222 -72.4450552107 -6.93E-08
Decoupling Energy: 0.0000040689
5 OT DIIS 0.80E-01 16.7 0.00000046 -72.4450552182 -7.49E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0362297904 0.9637702096
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -177.7592792247 -176.7955002465
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000087686
Total charge density (r-space): -0.0000087686
Total Rho_soft + Rho0_soft (g-space): -0.0000090091
Overlap energy of the core charge distribution: 0.00000816518841
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.48135364733476
Hartree energy: 122.52474430720375
Exchange-correlation energy: -27.49540974075486
GAPW| Exc from hard and soft atomic rho1: -0.71812669577357
GAPW| local Eh = 1 center integrals: -51.30166086244455
Total energy: -72.44505521818030
outer SCF iter = 1 RMS gradient = 0.46E-06 energy = -72.4450552182
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000040689
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.445055218487227
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 444
TIME [fs] = 222.000000
CONSERVED QUANTITY [hartree] = -0.723977387671E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 102.37 107.37
ENERGY DRIFT PER ATOM [K] = 0.143015360430E+01 0.132665676210E+01
POTENTIAL ENERGY[hartree] = -0.724450552185E+02 -0.724462110194E+02
KINETIC ENERGY [hartree] = 0.456534941059E-01 0.473239217650E-01
TEMPERATURE [K] = 218.428 226.420
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000040015
1 OT DIIS 0.80E-01 14.3 0.00003336 -72.4504558352 -7.25E+01
Decoupling Energy: 0.0000040051
2 OT DIIS 0.80E-01 16.8 0.00002245 -72.4504566274 -7.92E-07
Decoupling Energy: 0.0000040086
3 OT DIIS 0.80E-01 17.5 0.00000587 -72.4504573101 -6.83E-07
Decoupling Energy: 0.0000040067
4 OT DIIS 0.80E-01 17.1 0.00000179 -72.4504573561 -4.60E-08
Decoupling Energy: 0.0000040066
5 OT DIIS 0.80E-01 16.9 0.00000037 -72.4504573610 -4.92E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0317416709 0.9682583291
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -178.7206504250 -177.7523833893
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000087065
Total charge density (r-space): -0.0000087065
Total Rho_soft + Rho0_soft (g-space): -0.0000089473
Overlap energy of the core charge distribution: 0.00000850808104
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.59825368862811
Hartree energy: 122.42819878612440
Exchange-correlation energy: -27.53111321827811
GAPW| Exc from hard and soft atomic rho1: -0.72184484653094
GAPW| local Eh = 1 center integrals: -51.28799624009097
Total energy: -72.45045736100072
outer SCF iter = 1 RMS gradient = 0.37E-06 energy = -72.4504573610
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000040066
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.450457361239145
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 445
TIME [fs] = 222.500000
CONSERVED QUANTITY [hartree] = -0.723978293629E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 103.20 107.37
ENERGY DRIFT PER ATOM [K] = 0.794423886810E+00 0.132546073317E+01
POTENTIAL ENERGY[hartree] = -0.724504573612E+02 -0.724462205618E+02
KINETIC ENERGY [hartree] = 0.509633713172E-01 0.473321003034E-01
TEMPERATURE [K] = 243.832 226.459
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000039333
1 OT DIIS 0.80E-01 13.9 0.00002631 -72.4547219076 -7.25E+01
Decoupling Energy: 0.0000039345
2 OT DIIS 0.80E-01 16.7 0.00001740 -72.4547223964 -4.89E-07
Decoupling Energy: 0.0000039355
3 OT DIIS 0.80E-01 16.7 0.00000503 -72.4547227939 -3.98E-07
Decoupling Energy: 0.0000039348
4 OT DIIS 0.80E-01 17.1 0.00000136 -72.4547228282 -3.43E-08
Decoupling Energy: 0.0000039346
5 OT DIIS 0.80E-01 17.0 0.00000028 -72.4547228311 -2.89E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0265959520 0.9734040480
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -179.8173289717 -178.8439163040
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000086197
Total charge density (r-space): -0.0000086197
Total Rho_soft + Rho0_soft (g-space): -0.0000088618
Overlap energy of the core charge distribution: 0.00000914533868
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.73367790352229
Hartree energy: 122.31802789091742
Exchange-correlation energy: -27.57198726111008
GAPW| Exc from hard and soft atomic rho1: -0.72614488121173
GAPW| local Eh = 1 center integrals: -51.27234158961423
Total energy: -72.45472283109187
outer SCF iter = 1 RMS gradient = 0.28E-06 energy = -72.4547228311
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000039346
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.454722831205089
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 446
TIME [fs] = 223.000000
CONSERVED QUANTITY [hartree] = -0.723978956595E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 102.05 107.35
ENERGY DRIFT PER ATOM [K] = 0.329206411342E+00 0.132322697908E+01
POTENTIAL ENERGY[hartree] = -0.724547228312E+02 -0.724462396251E+02
KINETIC ENERGY [hartree] = 0.551607152597E-01 0.473496532517E-01
TEMPERATURE [K] = 263.914 226.543
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000038853
1 OT DIIS 0.80E-01 13.9 0.00002567 -72.4568425585 -7.25E+01
Decoupling Energy: 0.0000038838
2 OT DIIS 0.80E-01 17.1 0.00001640 -72.4568430162 -4.58E-07
Decoupling Energy: 0.0000038825
3 OT DIIS 0.80E-01 16.7 0.00000531 -72.4568433501 -3.34E-07
Decoupling Energy: 0.0000038828
4 OT DIIS 0.80E-01 17.2 0.00000122 -72.4568433890 -3.89E-08
Decoupling Energy: 0.0000038825
5 OT DIIS 0.80E-01 16.8 0.00000024 -72.4568433914 -2.41E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0211450635 0.9788549365
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -180.9696826932 -179.9908192494
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000085072
Total charge density (r-space): -0.0000085072
Total Rho_soft + Rho0_soft (g-space): -0.0000087498
Overlap energy of the core charge distribution: 0.00001019849880
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.87873118430399
Hartree energy: 122.20207007962719
Exchange-correlation energy: -27.61517204200513
GAPW| Exc from hard and soft atomic rho1: -0.73074454425250
GAPW| local Eh = 1 center integrals: -51.25577422866204
Total energy: -72.45684339142392
outer SCF iter = 1 RMS gradient = 0.24E-06 energy = -72.4568433914
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000038826
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.456843391509608
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 447
TIME [fs] = 223.500000
CONSERVED QUANTITY [hartree] = -0.723979119112E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 102.14 107.34
ENERGY DRIFT PER ATOM [K] = 0.215164951917E+00 0.132074809312E+01
POTENTIAL ENERGY[hartree] = -0.724568433915E+02 -0.724462633472E+02
KINETIC ENERGY [hartree] = 0.572630890254E-01 0.473718309604E-01
TEMPERATURE [K] = 273.973 226.649
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000037999
1 OT DIIS 0.80E-01 14.7 0.00003312 -72.4565906513 -7.25E+01
Decoupling Energy: 0.0000037958
2 OT DIIS 0.80E-01 17.0 0.00002101 -72.4565914112 -7.60E-07
Decoupling Energy: 0.0000037921
3 OT DIIS 0.80E-01 17.1 0.00000683 -72.4565919542 -5.43E-07
Decoupling Energy: 0.0000037934
4 OT DIIS 0.80E-01 16.7 0.00000155 -72.4565920185 -6.44E-08
Decoupling Energy: 0.0000037932
5 OT DIIS 0.80E-01 17.3 0.00000030 -72.4565920223 -3.82E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0158343955 0.9841656045
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -182.0817556323 -181.0975816513
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000083765
Total charge density (r-space): -0.0000083765
Total Rho_soft + Rho0_soft (g-space): -0.0000086171
Overlap energy of the core charge distribution: 0.00001164588637
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.02157307089584
Hartree energy: 122.08984789429070
Exchange-correlation energy: -27.65713663933423
GAPW| Exc from hard and soft atomic rho1: -0.73526993506357
GAPW| local Eh = 1 center integrals: -51.23965402008384
Total energy: -72.45659202234297
outer SCF iter = 1 RMS gradient = 0.30E-06 energy = -72.4565920223
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000037932
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.456592022476272
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 448
TIME [fs] = 224.000000
CONSERVED QUANTITY [hartree] = -0.723978700552E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 102.96 107.33
ENERGY DRIFT PER ATOM [K] = 0.508877535261E+00 0.131893588205E+01
POTENTIAL ENERGY[hartree] = -0.724565920225E+02 -0.724462864023E+02
KINETIC ENERGY [hartree] = 0.570516108558E-01 0.473934376119E-01
TEMPERATURE [K] = 272.961 226.752
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000037168
1 OT DIIS 0.80E-01 14.9 0.00004355 -72.4546370474 -7.25E+01
Decoupling Energy: 0.0000037102
2 OT DIIS 0.80E-01 17.2 0.00002785 -72.4546383662 -1.32E-06
Decoupling Energy: 0.0000037043
3 OT DIIS 0.80E-01 16.9 0.00000881 -72.4546393315 -9.65E-07
Decoupling Energy: 0.0000037067
4 OT DIIS 0.80E-01 17.0 0.00000207 -72.4546394380 -1.06E-07
Decoupling Energy: 0.0000037066
5 OT DIIS 0.80E-01 17.2 0.00000040 -72.4546394449 -6.85E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0111705435 0.9888294565
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -183.0491290506 -182.0602913497
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000082444
Total charge density (r-space): -0.0000082444
Total Rho_soft + Rho0_soft (g-space): -0.0000084865
Overlap energy of the core charge distribution: 0.00001328361384
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.14821701745939
Hartree energy: 121.99183765021320
Exchange-correlation energy: -27.69393689022009
GAPW| Exc from hard and soft atomic rho1: -0.73928028901709
GAPW| local Eh = 1 center integrals: -51.22552617796615
Total energy: -72.45463944485114
outer SCF iter = 1 RMS gradient = 0.40E-06 energy = -72.4546394449
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000037066
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.454639445084851
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 449
TIME [fs] = 224.500000
CONSERVED QUANTITY [hartree] = -0.723977854734E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 103.99 107.32
ENERGY DRIFT PER ATOM [K] = 0.110240569369E+01 0.131845363219E+01
POTENTIAL ENERGY[hartree] = -0.724546394451E+02 -0.724463050059E+02
KINETIC ENERGY [hartree] = 0.551816881205E-01 0.474107833814E-01
TEMPERATURE [K] = 264.015 226.835
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000036490
1 OT DIIS 0.80E-01 14.4 0.00005262 -72.4523051842 -7.25E+01
Decoupling Energy: 0.0000036405
2 OT DIIS 0.80E-01 17.2 0.00003388 -72.4523071162 -1.93E-06
Decoupling Energy: 0.0000036329
3 OT DIIS 0.80E-01 17.4 0.00001046 -72.4523085595 -1.44E-06
Decoupling Energy: 0.0000036363
4 OT DIIS 0.80E-01 17.2 0.00000253 -72.4523087091 -1.50E-07
Decoupling Energy: 0.0000036361
5 OT DIIS 0.80E-01 16.9 0.00000049 -72.4523087193 -1.02E-08
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0076567998 0.9923432002
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -183.7718173248 -182.7794659903
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000081344
Total charge density (r-space): -0.0000081344
Total Rho_soft + Rho0_soft (g-space): -0.0000083764
Overlap energy of the core charge distribution: 0.00001475619507
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.24439741904141
Hartree energy: 121.91819481543935
Exchange-correlation energy: -27.72170089065587
GAPW| Exc from hard and soft atomic rho1: -0.74232634440065
GAPW| local Eh = 1 center integrals: -51.21492443599723
Total energy: -72.45230871931216
outer SCF iter = 1 RMS gradient = 0.49E-06 energy = -72.4523087193
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000036362
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.452308719678371
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 450
TIME [fs] = 225.000000
CONSERVED QUANTITY [hartree] = -0.723976930141E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 104.67 107.32
ENERGY DRIFT PER ATOM [K] = 0.175121254139E+01 0.131941531865E+01
POTENTIAL ENERGY[hartree] = -0.724523087197E+02 -0.724463183475E+02
KINETIC ENERGY [hartree] = 0.529415684698E-01 0.474230740149E-01
TEMPERATURE [K] = 253.297 226.894
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000035939
1 OT DIIS 0.80E-01 14.2 0.00005782 -72.4510305946 -7.25E+01
Decoupling Energy: 0.0000035844
2 OT DIIS 0.80E-01 16.7 0.00003741 -72.4510329324 -2.34E-06
Decoupling Energy: 0.0000035757
3 OT DIIS 0.80E-01 17.1 0.00001137 -72.4510347054 -1.77E-06
Decoupling Energy: 0.0000035797
4 OT DIIS 0.80E-01 17.4 0.00000280 -72.4510348817 -1.76E-07
Decoupling Energy: 0.0000035795
5 OT DIIS 0.80E-01 17.5 0.00000055 -72.4510348942 -1.25E-08
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0057086435 0.9942913565
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -184.1696407446 -183.1753413188
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000080692
Total charge density (r-space): -0.0000080692
Total Rho_soft + Rho0_soft (g-space): -0.0000083093
Overlap energy of the core charge distribution: 0.00001566768045
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.29813225215013
Hartree energy: 121.87717374177129
Exchange-correlation energy: -27.73725122296398
GAPW| Exc from hard and soft atomic rho1: -0.74403062274232
GAPW| local Eh = 1 center integrals: -51.20911067116450
Total energy: -72.45103489420315
outer SCF iter = 1 RMS gradient = 0.55E-06 energy = -72.4510348942
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000035795
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.451034894642575
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 451
TIME [fs] = 225.500000
CONSERVED QUANTITY [hartree] = -0.723976329753E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 103.82 107.31
ENERGY DRIFT PER ATOM [K] = 0.217251786933E+01 0.132130689859E+01
POTENTIAL ENERGY[hartree] = -0.724510348946E+02 -0.724463288055E+02
KINETIC ENERGY [hartree] = 0.517259916735E-01 0.474326148523E-01
TEMPERATURE [K] = 247.481 226.940
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000035499
1 OT DIIS 0.80E-01 14.4 0.00005797 -72.4517426161 -7.25E+01
Decoupling Energy: 0.0000035402
2 OT DIIS 0.80E-01 17.3 0.00003761 -72.4517449689 -2.35E-06
Decoupling Energy: 0.0000035315
3 OT DIIS 0.80E-01 16.8 0.00001135 -72.4517467678 -1.80E-06
Decoupling Energy: 0.0000035354
4 OT DIIS 0.80E-01 17.4 0.00000283 -72.4517469434 -1.76E-07
Decoupling Energy: 0.0000035353
5 OT DIIS 0.80E-01 17.0 0.00000055 -72.4517469561 -1.27E-08
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0055719421 0.9944280579
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -184.1960242275 -183.2015881060
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000080636
Total charge density (r-space): -0.0000080636
Total Rho_soft + Rho0_soft (g-space): -0.0000083043
Overlap energy of the core charge distribution: 0.00001574806646
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.30223965606211
Hartree energy: 121.87365033499172
Exchange-correlation energy: -27.73869787448036
GAPW| Exc from hard and soft atomic rho1: -0.74416687611491
GAPW| local Eh = 1 center integrals: -51.20882390568369
Total energy: -72.45174695609289
outer SCF iter = 1 RMS gradient = 0.55E-06 energy = -72.4517469561
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000035353
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.451746956521788
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 452
TIME [fs] = 226.000000
CONSERVED QUANTITY [hartree] = -0.723976323699E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 103.77 107.30
ENERGY DRIFT PER ATOM [K] = 0.217676612776E+01 0.132319950750E+01
POTENTIAL ENERGY[hartree] = -0.724517469565E+02 -0.724463407926E+02
KINETIC ENERGY [hartree] = 0.524368811907E-01 0.474436862380E-01
TEMPERATURE [K] = 250.882 226.993
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000035418
1 OT DIIS 0.80E-01 14.6 0.00005301 -72.4544514158 -7.25E+01
Decoupling Energy: 0.0000035331
2 OT DIIS 0.80E-01 17.5 0.00003450 -72.4544533859 -1.97E-06
Decoupling Energy: 0.0000035250
3 OT DIIS 0.80E-01 17.1 0.00001042 -72.4544549078 -1.52E-06
Decoupling Energy: 0.0000035285
4 OT DIIS 0.80E-01 17.1 0.00000263 -72.4544550562 -1.48E-07
Decoupling Energy: 0.0000035284
5 OT DIIS 0.80E-01 17.0 0.00000050 -72.4544550671 -1.09E-08
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0072706634 0.9927293366
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -183.8464398192 -182.8537023640
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000081187
Total charge density (r-space): -0.0000081187
Total Rho_soft + Rho0_soft (g-space): -0.0000083588
Overlap energy of the core charge distribution: 0.00001498207780
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.25595901443039
Hartree energy: 121.90818463025367
Exchange-correlation energy: -27.72581709975769
GAPW| Exc from hard and soft atomic rho1: -0.74271140251341
GAPW| local Eh = 1 center integrals: -51.21412115266044
Total energy: -72.45445506710392
outer SCF iter = 1 RMS gradient = 0.50E-06 energy = -72.4544550671
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000035284
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.454455067472978
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 453
TIME [fs] = 226.500000
CONSERVED QUANTITY [hartree] = -0.723976915906E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 103.80 107.30
ENERGY DRIFT PER ATOM [K] = 0.176120183434E+01 0.132416640005E+01
POTENTIAL ENERGY[hartree] = -0.724544550675E+02 -0.724463587049E+02
KINETIC ENERGY [hartree] = 0.550839403820E-01 0.474605521412E-01
TEMPERATURE [K] = 263.547 227.073
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000035653
1 OT DIIS 0.80E-01 14.1 0.00004413 -72.4582394978 -7.25E+01
Decoupling Energy: 0.0000035583
2 OT DIIS 0.80E-01 17.3 0.00002887 -72.4582408657 -1.37E-06
Decoupling Energy: 0.0000035516
3 OT DIIS 0.80E-01 17.5 0.00000875 -72.4582419413 -1.08E-06
Decoupling Energy: 0.0000035544
4 OT DIIS 0.80E-01 17.4 0.00000224 -72.4582420466 -1.05E-07
Decoupling Energy: 0.0000035542
5 OT DIIS 0.80E-01 17.0 0.00000043 -72.4582420546 -7.96E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0106019640 0.9893980360
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -183.1593270718 -182.1699208136
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000082221
Total charge density (r-space): -0.0000082221
Total Rho_soft + Rho0_soft (g-space): -0.0000084632
Overlap energy of the core charge distribution: 0.00001360842721
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.16510141780664
Hartree energy: 121.97691274628414
Exchange-correlation energy: -27.70009257016250
GAPW| Exc from hard and soft atomic rho1: -0.73984773196406
GAPW| local Eh = 1 center integrals: -51.22436548602737
Total energy: -72.45824205457015
outer SCF iter = 1 RMS gradient = 0.43E-06 energy = -72.4582420546
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000035542
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.458242054855091
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 454
TIME [fs] = 227.000000
CONSERVED QUANTITY [hartree] = -0.723977849776E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 103.62 107.29
ENERGY DRIFT PER ATOM [K] = 0.110588471298E+01 0.132368560339E+01
POTENTIAL ENERGY[hartree] = -0.724582420549E+02 -0.724463848797E+02
KINETIC ENERGY [hartree] = 0.587756047431E-01 0.474854751646E-01
TEMPERATURE [K] = 281.210 227.193
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000036185
1 OT DIIS 0.80E-01 14.1 0.00003378 -72.4616507439 -7.25E+01
Decoupling Energy: 0.0000036138
2 OT DIIS 0.80E-01 17.3 0.00002228 -72.4616515482 -8.04E-07
Decoupling Energy: 0.0000036093
3 OT DIIS 0.80E-01 17.3 0.00000678 -72.4616521982 -6.50E-07
Decoupling Energy: 0.0000036111
4 OT DIIS 0.80E-01 16.9 0.00000178 -72.4616522620 -6.39E-08
Decoupling Energy: 0.0000036109
5 OT DIIS 0.80E-01 16.9 0.00000033 -72.4616522670 -4.94E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0151793846 0.9848206154
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -182.2093163070 -181.2244873387
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000083529
Total charge density (r-space): -0.0000083529
Total Rho_soft + Rho0_soft (g-space): -0.0000085945
Overlap energy of the core charge distribution: 0.00001199280554
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.04071321988934
Hartree energy: 122.07228531103519
Exchange-correlation energy: -27.66441213892740
GAPW| Exc from hard and soft atomic rho1: -0.73592411971390
GAPW| local Eh = 1 center integrals: -51.23836249313030
Total energy: -72.46165226697578
outer SCF iter = 1 RMS gradient = 0.33E-06 energy = -72.4616522670
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000036109
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.461652267137623
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 455
TIME [fs] = 227.500000
CONSERVED QUANTITY [hartree] = -0.723978745130E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 103.11 107.28
ENERGY DRIFT PER ATOM [K] = 0.477595983895E+00 0.132182606576E+01
POTENTIAL ENERGY[hartree] = -0.724616522671E+02 -0.724464184344E+02
KINETIC ENERGY [hartree] = 0.620942280795E-01 0.475175823138E-01
TEMPERATURE [K] = 297.088 227.346
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000036966
1 OT DIIS 0.80E-01 13.9 0.00002577 -72.4632735883 -7.25E+01
Decoupling Energy: 0.0000036946
2 OT DIIS 0.80E-01 17.3 0.00001711 -72.4632740577 -4.69E-07
Decoupling Energy: 0.0000036927
3 OT DIIS 0.80E-01 17.3 0.00000519 -72.4632744460 -3.88E-07
Decoupling Energy: 0.0000036935
4 OT DIIS 0.80E-01 17.4 0.00000138 -72.4632744837 -3.77E-08
Decoupling Energy: 0.0000036933
5 OT DIIS 0.80E-01 17.1 0.00000026 -72.4632744867 -3.02E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0205079965 0.9794920035
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -181.0945947346 -180.1150942426
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000084885
Total charge density (r-space): -0.0000084885
Total Rho_soft + Rho0_soft (g-space): -0.0000087286
Overlap energy of the core charge distribution: 0.00001046851444
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.89677936371483
Hartree energy: 122.18440560382379
Exchange-correlation energy: -27.62253139115195
GAPW| Exc from hard and soft atomic rho1: -0.73138078203898
GAPW| local Eh = 1 center integrals: -51.25459371064483
Total energy: -72.46327448671694
outer SCF iter = 1 RMS gradient = 0.26E-06 energy = -72.4632744867
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000036934
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.463274486821476
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 456
TIME [fs] = 228.000000
CONSERVED QUANTITY [hartree] = -0.723979275655E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 103.05 107.27
ENERGY DRIFT PER ATOM [K] = 0.105314840657E+00 0.131915827799E+01
POTENTIAL ENERGY[hartree] = -0.724632744868E+02 -0.724464553994E+02
KINETIC ENERGY [hartree] = 0.636612586297E-01 0.475529851128E-01
TEMPERATURE [K] = 304.585 227.516
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000037901
1 OT DIIS 0.80E-01 13.9 0.00002453 -72.4622508130 -7.25E+01
Decoupling Energy: 0.0000037910
2 OT DIIS 0.80E-01 17.3 0.00001612 -72.4622512365 -4.23E-07
Decoupling Energy: 0.0000037919
3 OT DIIS 0.80E-01 17.1 0.00000490 -72.4622515742 -3.38E-07
Decoupling Energy: 0.0000037917
4 OT DIIS 0.80E-01 17.4 0.00000125 -72.4622516072 -3.30E-08
Decoupling Energy: 0.0000037917
5 OT DIIS 0.80E-01 17.4 0.00000025 -72.4622516097 -2.49E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0260672123 0.9739327877
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -179.9217540325 -178.9478126337
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000086111
Total charge density (r-space): -0.0000086111
Total Rho_soft + Rho0_soft (g-space): -0.0000088540
Overlap energy of the core charge distribution: 0.00000923873829
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.74773980191100
Hartree energy: 122.30257702493583
Exchange-correlation energy: -27.57847063059833
GAPW| Exc from hard and soft atomic rho1: -0.72667179883487
GAPW| local Eh = 1 center integrals: -51.27147120693902
Total energy: -72.46225160972133
outer SCF iter = 1 RMS gradient = 0.25E-06 energy = -72.4622516097
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000037917
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.462251609807481
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 457
TIME [fs] = 228.500000
CONSERVED QUANTITY [hartree] = -0.723979286622E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 103.67 107.26
ENERGY DRIFT PER ATOM [K] = 0.976196330994E-01 0.131648532690E+01
POTENTIAL ENERGY[hartree] = -0.724622516098E+02 -0.724464899644E+02
KINETIC ENERGY [hartree] = 0.626351385226E-01 0.475859876366E-01
TEMPERATURE [K] = 299.676 227.673
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000039011
1 OT DIIS 0.80E-01 14.0 0.00002958 -72.4585323475 -7.25E+01
Decoupling Energy: 0.0000039046
2 OT DIIS 0.80E-01 17.8 0.00001918 -72.4585329595 -6.12E-07
Decoupling Energy: 0.0000039082
3 OT DIIS 0.80E-01 17.1 0.00000585 -72.4585334268 -4.67E-07
Decoupling Energy: 0.0000039074
4 OT DIIS 0.80E-01 16.6 0.00000142 -72.4585334731 -4.63E-08
Decoupling Energy: 0.0000039074
5 OT DIIS 0.80E-01 17.0 0.00000029 -72.4585334763 -3.15E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0313787237 0.9686212763
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -178.7919566127 -177.8233266258
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000087106
Total charge density (r-space): -0.0000087106
Total Rho_soft + Rho0_soft (g-space): -0.0000089531
Overlap energy of the core charge distribution: 0.00000836593963
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.60651352303191
Hartree energy: 122.41665862278865
Exchange-correlation energy: -27.53600250530497
GAPW| Exc from hard and soft atomic rho1: -0.72220366795853
GAPW| local Eh = 1 center integrals: -51.28754377585027
Total energy: -72.45853347628781
outer SCF iter = 1 RMS gradient = 0.29E-06 energy = -72.4585334763
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000039075
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.458533476411176
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 458
TIME [fs] = 229.000000
CONSERVED QUANTITY [hartree] = -0.723978812986E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 103.51 107.25
ENERGY DRIFT PER ATOM [K] = 0.429979791338E+00 0.131454972530E+01
POTENTIAL ENERGY[hartree] = -0.724585334764E+02 -0.724465162603E+02
KINETIC ENERGY [hartree] = 0.589623018761E-01 0.476108267507E-01
TEMPERATURE [K] = 282.103 227.792
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000039947
1 OT DIIS 0.80E-01 13.9 0.00003646 -72.4528344728 -7.25E+01
Decoupling Energy: 0.0000040006
2 OT DIIS 0.80E-01 17.3 0.00002357 -72.4528354013 -9.29E-07
Decoupling Energy: 0.0000040066
3 OT DIIS 0.80E-01 17.5 0.00000722 -72.4528361032 -7.02E-07
Decoupling Energy: 0.0000040054
4 OT DIIS 0.80E-01 16.9 0.00000175 -72.4528361733 -7.02E-08
Decoupling Energy: 0.0000040054
5 OT DIIS 0.80E-01 16.8 0.00000036 -72.4528361781 -4.80E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0360484918 0.9639515082
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -177.7912748812 -176.8273145888
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000087842
Total charge density (r-space): -0.0000087843
Total Rho_soft + Rho0_soft (g-space): -0.0000090273
Overlap energy of the core charge distribution: 0.00000781516492
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.48336999175442
Hartree energy: 122.51798986596816
Exchange-correlation energy: -27.49831789240935
GAPW| Exc from hard and soft atomic rho1: -0.71830047846122
GAPW| local Eh = 1 center integrals: -51.30162144122212
Total energy: -72.45283617813941
outer SCF iter = 1 RMS gradient = 0.36E-06 energy = -72.4528361781
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000040055
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.452836178329079
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 459
TIME [fs] = 229.500000
CONSERVED QUANTITY [hartree] = -0.723978024424E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 103.37 107.24
ENERGY DRIFT PER ATOM [K] = 0.983330921523E+00 0.131382811570E+01
POTENTIAL ENERGY[hartree] = -0.724528361783E+02 -0.724465300292E+02
KINETIC ENERGY [hartree] = 0.533419526147E-01 0.476233128637E-01
TEMPERATURE [K] = 255.213 227.852
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000040834
1 OT DIIS 0.80E-01 14.2 0.00004252 -72.4463833552 -7.24E+01
Decoupling Energy: 0.0000040912
2 OT DIIS 0.80E-01 16.8 0.00002755 -72.4463846192 -1.26E-06
Decoupling Energy: 0.0000040990
3 OT DIIS 0.80E-01 17.3 0.00000842 -72.4463855816 -9.62E-07
Decoupling Energy: 0.0000040975
4 OT DIIS 0.80E-01 16.9 0.00000210 -72.4463856774 -9.59E-08
Decoupling Energy: 0.0000040976
5 OT DIIS 0.80E-01 17.4 0.00000043 -72.4463856842 -6.80E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0397828344 0.9602171656
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -176.9861410498 -176.0259150502
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000088340
Total charge density (r-space): -0.0000088340
Total Rho_soft + Rho0_soft (g-space): -0.0000090759
Overlap energy of the core charge distribution: 0.00000750829334
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.38562259495669
Hartree energy: 122.59984382209200
Exchange-correlation energy: -27.46787871404449
GAPW| Exc from hard and soft atomic rho1: -0.71519444288915
GAPW| local Eh = 1 center integrals: -51.31282241371869
Total energy: -72.44638568424453
outer SCF iter = 1 RMS gradient = 0.43E-06 energy = -72.4463856842
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000040977
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.446385684518219
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 460
TIME [fs] = 230.000000
CONSERVED QUANTITY [hartree] = -0.723977144728E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 103.02 107.23
ENERGY DRIFT PER ATOM [K] = 0.160063233650E+01 0.131445160314E+01
POTENTIAL ENERGY[hartree] = -0.724463856845E+02 -0.724465297154E+02
KINETIC ENERGY [hartree] = 0.469777279697E-01 0.476219094183E-01
TEMPERATURE [K] = 224.763 227.845
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000041549
1 OT DIIS 0.80E-01 14.3 0.00004689 -72.4405637697 -7.24E+01
Decoupling Energy: 0.0000041641
2 OT DIIS 0.80E-01 17.4 0.00003051 -72.4405653096 -1.54E-06
Decoupling Energy: 0.0000041734
3 OT DIIS 0.80E-01 17.4 0.00000926 -72.4405664977 -1.19E-06
Decoupling Energy: 0.0000041715
4 OT DIIS 0.80E-01 16.7 0.00000238 -72.4405666136 -1.16E-07
Decoupling Energy: 0.0000041717
5 OT DIIS 0.80E-01 16.8 0.00000049 -72.4405666224 -8.82E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0423833576 0.9576166424
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -176.4231866280 -175.4655611215
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000088641
Total charge density (r-space): -0.0000088641
Total Rho_soft + Rho0_soft (g-space): -0.0000091054
Overlap energy of the core charge distribution: 0.00000736518393
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.31794996721320
Hartree energy: 122.65745482750020
Exchange-correlation energy: -27.44642350863948
GAPW| Exc from hard and soft atomic rho1: -0.71303553272382
GAPW| local Eh = 1 center integrals: -51.32055570200275
Total energy: -72.44056662240295
outer SCF iter = 1 RMS gradient = 0.49E-06 energy = -72.4405666224
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000041718
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.440566622771854
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 461
TIME [fs] = 230.500000
CONSERVED QUANTITY [hartree] = -0.723976387221E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 103.38 107.23
ENERGY DRIFT PER ATOM [K] = 0.213219089030E+01 0.131622544107E+01
POTENTIAL ENERGY[hartree] = -0.724405666228E+02 -0.724465167802E+02
KINETIC ENERGY [hartree] = 0.412329269356E-01 0.476080504541E-01
TEMPERATURE [K] = 197.277 227.779
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000042227
1 OT DIIS 0.80E-01 14.0 0.00004935 -72.4365764502 -7.24E+01
Decoupling Energy: 0.0000042326
2 OT DIIS 0.80E-01 17.7 0.00003226 -72.4365781598 -1.71E-06
Decoupling Energy: 0.0000042428
3 OT DIIS 0.80E-01 17.4 0.00000964 -72.4365794982 -1.34E-06
Decoupling Energy: 0.0000042406
4 OT DIIS 0.80E-01 17.1 0.00000257 -72.4365796239 -1.26E-07
Decoupling Energy: 0.0000042408
5 OT DIIS 0.80E-01 17.3 0.00000053 -72.4365796341 -1.02E-08
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0437309158 0.9562690842
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -176.1316906209 -175.1754126583
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000088784
Total charge density (r-space): -0.0000088784
Total Rho_soft + Rho0_soft (g-space): -0.0000091194
Overlap energy of the core charge distribution: 0.00000732386700
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.28301162349693
Hartree energy: 122.68780278418190
Exchange-correlation energy: -27.43505554965613
GAPW| Exc from hard and soft atomic rho1: -0.71191001230891
GAPW| local Eh = 1 center integrals: -51.32447176476003
Total energy: -72.43657963411344
outer SCF iter = 1 RMS gradient = 0.53E-06 energy = -72.4365796341
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000042409
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.436579634518523
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 462
TIME [fs] = 231.000000
CONSERVED QUANTITY [hartree] = -0.723975918258E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 104.14 107.22
ENERGY DRIFT PER ATOM [K] = 0.246127236498E+01 0.131870389762E+01
POTENTIAL ENERGY[hartree] = -0.724365796345E+02 -0.724464952713E+02
KINETIC ENERGY [hartree] = 0.372915151165E-01 0.475857202910E-01
TEMPERATURE [K] = 178.420 227.672
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000042643
1 OT DIIS 0.80E-01 14.6 0.00004981 -72.4351662066 -7.24E+01
Decoupling Energy: 0.0000042744
2 OT DIIS 0.80E-01 17.4 0.00003268 -72.4351679518 -1.75E-06
Decoupling Energy: 0.0000042848
3 OT DIIS 0.80E-01 16.7 0.00000958 -72.4351693347 -1.38E-06
Decoupling Energy: 0.0000042824
4 OT DIIS 0.80E-01 16.5 0.00000263 -72.4351694586 -1.24E-07
Decoupling Energy: 0.0000042826
5 OT DIIS 0.80E-01 16.9 0.00000055 -72.4351694692 -1.06E-08
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0437680072 0.9562319928
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -176.1266775932 -175.1704367207
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000088797
Total charge density (r-space): -0.0000088797
Total Rho_soft + Rho0_soft (g-space): -0.0000091217
Overlap energy of the core charge distribution: 0.00000734143514
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.28206811681109
Hartree energy: 122.68933503829584
Exchange-correlation energy: -27.43434828644958
GAPW| Exc from hard and soft atomic rho1: -0.71185902624756
GAPW| local Eh = 1 center integrals: -51.32440861413081
Total energy: -72.43516946922010
outer SCF iter = 1 RMS gradient = 0.55E-06 energy = -72.4351694692
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000042827
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.435169469662185
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 463
TIME [fs] = 231.500000
CONSERVED QUANTITY [hartree] = -0.723975844338E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 102.24 107.21
ENERGY DRIFT PER ATOM [K] = 0.251314376130E+01 0.132128368134E+01
POTENTIAL ENERGY[hartree] = -0.724351694697E+02 -0.724464708095E+02
KINETIC ENERGY [hartree] = 0.358875194423E-01 0.475604541985E-01
TEMPERATURE [K] = 171.703 227.551
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000042710
1 OT DIIS 0.80E-01 14.0 0.00004797 -72.4364492573 -7.24E+01
Decoupling Energy: 0.0000042806
2 OT DIIS 0.80E-01 17.5 0.00003156 -72.4364508782 -1.62E-06
Decoupling Energy: 0.0000042905
3 OT DIIS 0.80E-01 17.3 0.00000907 -72.4364521730 -1.29E-06
Decoupling Energy: 0.0000042879
4 OT DIIS 0.80E-01 17.4 0.00000255 -72.4364522834 -1.10E-07
Decoupling Energy: 0.0000042881
5 OT DIIS 0.80E-01 17.4 0.00000054 -72.4364522933 -9.91E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0424869032 0.9575130968
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -176.4108302559 -175.4533082910
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000088681
Total charge density (r-space): -0.0000088681
Total Rho_soft + Rho0_soft (g-space): -0.0000091091
Overlap energy of the core charge distribution: 0.00000739298007
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.31538006151570
Hartree energy: 122.66178411164607
Exchange-correlation energy: -27.44441371777988
GAPW| Exc from hard and soft atomic rho1: -0.71289080926225
GAPW| local Eh = 1 center integrals: -51.32035529345328
Total energy: -72.43645229328779
outer SCF iter = 1 RMS gradient = 0.54E-06 energy = -72.4364522933
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000042882
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.436452293671323
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 464
TIME [fs] = 232.000000
CONSERVED QUANTITY [hartree] = -0.723976198640E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 104.91 107.20
ENERGY DRIFT PER ATOM [K] = 0.226452223245E+01 0.132331652305E+01
POTENTIAL ENERGY[hartree] = -0.724364522937E+02 -0.724464492179E+02
KINETIC ENERGY [hartree] = 0.371337006209E-01 0.475379827468E-01
TEMPERATURE [K] = 177.665 227.444
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000042978
1 OT DIIS 0.80E-01 14.4 0.00004348 -72.4398650496 -7.24E+01
Decoupling Energy: 0.0000043064
2 OT DIIS 0.80E-01 16.8 0.00002862 -72.4398663817 -1.33E-06
Decoupling Energy: 0.0000043152
3 OT DIIS 0.80E-01 17.3 0.00000809 -72.4398674481 -1.07E-06
Decoupling Energy: 0.0000043126
4 OT DIIS 0.80E-01 17.0 0.00000230 -72.4398675355 -8.74E-08
Decoupling Energy: 0.0000043127
5 OT DIIS 0.80E-01 17.2 0.00000049 -72.4398675435 -8.04E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0399285097 0.9600714903
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -176.9740169977 -176.0139366669
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000088406
Total charge density (r-space): -0.0000088406
Total Rho_soft + Rho0_soft (g-space): -0.0000090797
Overlap energy of the core charge distribution: 0.00000749315938
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.38223915566565
Hartree energy: 122.60617894831870
Exchange-correlation energy: -27.46490010662165
GAPW| Exc from hard and soft atomic rho1: -0.71498204309392
GAPW| local Eh = 1 center integrals: -51.31244695203004
Total energy: -72.43986754353611
outer SCF iter = 1 RMS gradient = 0.49E-06 energy = -72.4398675435
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000043128
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.439867543893413
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 465
TIME [fs] = 232.500000
CONSERVED QUANTITY [hartree] = -0.723976913366E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 102.91 107.19
ENERGY DRIFT PER ATOM [K] = 0.176298367838E+01 0.132426204381E+01
POTENTIAL ENERGY[hartree] = -0.724398675439E+02 -0.724464350637E+02
KINETIC ENERGY [hartree] = 0.404761971304E-01 0.475227961111E-01
TEMPERATURE [K] = 193.657 227.371
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000042604
1 OT DIIS 0.80E-01 14.4 0.00003651 -72.4442927343 -7.24E+01
Decoupling Energy: 0.0000042672
2 OT DIIS 0.80E-01 16.9 0.00002405 -72.4442936741 -9.40E-07
Decoupling Energy: 0.0000042741
3 OT DIIS 0.80E-01 16.9 0.00000675 -72.4442944278 -7.54E-07
Decoupling Energy: 0.0000042718
4 OT DIIS 0.80E-01 16.7 0.00000191 -72.4442944885 -6.07E-08
Decoupling Energy: 0.0000042718
5 OT DIIS 0.80E-01 17.1 0.00000041 -72.4442944940 -5.51E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0361943205 0.9638056795
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -177.7904140259 -176.8265995550
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000087914
Total charge density (r-space): -0.0000087914
Total Rho_soft + Rho0_soft (g-space): -0.0000090314
Overlap energy of the core charge distribution: 0.00000772903363
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.48055626414446
Hartree energy: 122.52507690811071
Exchange-correlation energy: -27.49490645284724
GAPW| Exc from hard and soft atomic rho1: -0.71806579009328
GAPW| local Eh = 1 center integrals: -51.30099911344040
Total energy: -72.44429449402634
outer SCF iter = 1 RMS gradient = 0.41E-06 energy = -72.4442944940
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000042719
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.444294494278793
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 466
TIME [fs] = 233.000000
CONSERVED QUANTITY [hartree] = -0.723977799714E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 103.01 107.19
ENERGY DRIFT PER ATOM [K] = 0.114101468688E+01 0.132386880914E+01
POTENTIAL ENERGY[hartree] = -0.724442944943E+02 -0.724464304702E+02
KINETIC ENERGY [hartree] = 0.448131121969E-01 0.475169813387E-01
TEMPERATURE [K] = 214.407 227.343
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000041909
1 OT DIIS 0.80E-01 14.4 0.00002882 -72.4483569812 -7.24E+01
Decoupling Energy: 0.0000041953
2 OT DIIS 0.80E-01 17.3 0.00001901 -72.4483575671 -5.86E-07
Decoupling Energy: 0.0000041997
3 OT DIIS 0.80E-01 16.8 0.00000539 -72.4483580386 -4.71E-07
Decoupling Energy: 0.0000041980
4 OT DIIS 0.80E-01 16.5 0.00000149 -72.4483580774 -3.88E-08
Decoupling Energy: 0.0000041978
5 OT DIIS 0.80E-01 17.1 0.00000032 -72.4483580808 -3.38E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0314686032 0.9685313968
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -178.8144682700 -177.8459281588
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000087144
Total charge density (r-space): -0.0000087144
Total Rho_soft + Rho0_soft (g-space): -0.0000089561
Overlap energy of the core charge distribution: 0.00000825084096
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.60607430805415
Hartree energy: 122.42294028376574
Exchange-correlation energy: -27.53283374758841
GAPW| Exc from hard and soft atomic rho1: -0.72200799306806
GAPW| local Eh = 1 center integrals: -51.28657514384481
Total energy: -72.44835808077467
outer SCF iter = 1 RMS gradient = 0.32E-06 energy = -72.4483580808
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000041979
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.448358080924265
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 467
TIME [fs] = 233.500000
CONSERVED QUANTITY [hartree] = -0.723978572852E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 102.85 107.18
ENERGY DRIFT PER ATOM [K] = 0.598486764983E+00 0.132231552853E+01
POTENTIAL ENERGY[hartree] = -0.724483580809E+02 -0.724464345979E+02
KINETIC ENERGY [hartree] = 0.487978541722E-01 0.475197241071E-01
TEMPERATURE [K] = 233.472 227.356
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000041038
1 OT DIIS 0.80E-01 13.6 0.00002496 -72.4508740316 -7.25E+01
Decoupling Energy: 0.0000041053
2 OT DIIS 0.80E-01 17.3 0.00001644 -72.4508744705 -4.39E-07
Decoupling Energy: 0.0000041069
3 OT DIIS 0.80E-01 17.8 0.00000489 -72.4508748230 -3.53E-07
Decoupling Energy: 0.0000041061
4 OT DIIS 0.80E-01 17.0 0.00000128 -72.4508748556 -3.26E-08
Decoupling Energy: 0.0000041058
5 OT DIIS 0.80E-01 17.2 0.00000026 -72.4508748581 -2.50E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0260419373 0.9739580627
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -179.9778854051 -179.0039187360
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000086064
Total charge density (r-space): -0.0000086064
Total Rho_soft + Rho0_soft (g-space): -0.0000088464
Overlap energy of the core charge distribution: 0.00000919963164
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.75149768835267
Hartree energy: 122.30646484414399
Exchange-correlation energy: -27.57624290761885
GAPW| Exc from hard and soft atomic rho1: -0.72658066214223
GAPW| local Eh = 1 center integrals: -51.27005898156322
Total energy: -72.45087485813023
outer SCF iter = 1 RMS gradient = 0.26E-06 energy = -72.4508748581
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000041058
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.450874858230335
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 468
TIME [fs] = 234.000000
CONSERVED QUANTITY [hartree] = -0.723978946355E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 103.09 107.17
ENERGY DRIFT PER ATOM [K] = 0.336392136109E+00 0.132020885462E+01
POTENTIAL ENERGY[hartree] = -0.724508748582E+02 -0.724464440856E+02
KINETIC ENERGY [hartree] = 0.512756500664E-01 0.475277495899E-01
TEMPERATURE [K] = 245.327 227.395
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000040512
1 OT DIIS 0.80E-01 14.1 0.00002958 -72.4512918890 -7.25E+01
Decoupling Energy: 0.0000040496
2 OT DIIS 0.80E-01 16.9 0.00001930 -72.4512925025 -6.14E-07
Decoupling Energy: 0.0000040482
3 OT DIIS 0.80E-01 16.9 0.00000597 -72.4512929811 -4.79E-07
Decoupling Energy: 0.0000040485
4 OT DIIS 0.80E-01 17.5 0.00000150 -72.4512930301 -4.90E-08
Decoupling Energy: 0.0000040481
5 OT DIIS 0.80E-01 16.6 0.00000029 -72.4512930335 -3.43E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0203217658 0.9796782342
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -181.1898976829 -180.2102109774
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000084713
Total charge density (r-space): -0.0000084713
Total Rho_soft + Rho0_soft (g-space): -0.0000087120
Overlap energy of the core charge distribution: 0.00001061457802
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.90599663547494
Hartree energy: 122.18461661381625
Exchange-correlation energy: -27.62181635159045
GAPW| Exc from hard and soft atomic rho1: -0.73144612011605
GAPW| local Eh = 1 center integrals: -51.25269038675613
Total energy: -72.45129303352765
outer SCF iter = 1 RMS gradient = 0.29E-06 energy = -72.4512930335
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000040481
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.451293033650515
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 469
TIME [fs] = 234.500000
CONSERVED QUANTITY [hartree] = -0.723978754249E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 102.58 107.16
ENERGY DRIFT PER ATOM [K] = 0.471196911775E+00 0.131839859461E+01
POTENTIAL ENERGY[hartree] = -0.724512930337E+02 -0.724464544245E+02
KINETIC ENERGY [hartree] = 0.517113618939E-01 0.475366698720E-01
TEMPERATURE [K] = 247.411 227.438
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000039567
1 OT DIIS 0.80E-01 14.2 0.00003974 -72.4499377126 -7.24E+01
Decoupling Energy: 0.0000039520
2 OT DIIS 0.80E-01 17.3 0.00002576 -72.4499388174 -1.10E-06
Decoupling Energy: 0.0000039479
3 OT DIIS 0.80E-01 17.6 0.00000797 -72.4499396603 -8.43E-07
Decoupling Energy: 0.0000039494
4 OT DIIS 0.80E-01 18.2 0.00000199 -72.4499397471 -8.68E-08
Decoupling Energy: 0.0000039490
5 OT DIIS 0.80E-01 17.2 0.00000039 -72.4499397533 -6.19E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0148156270 0.9851843730
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -182.3428227838 -181.3576300876
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000083232
Total charge density (r-space): -0.0000083232
Total Rho_soft + Rho0_soft (g-space): -0.0000085629
Overlap energy of the core charge distribution: 0.00001236627974
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.05558564191158
Hartree energy: 122.06813234659950
Exchange-correlation energy: -27.66552487965065
GAPW| Exc from hard and soft atomic rho1: -0.73616736157773
GAPW| local Eh = 1 center integrals: -51.23601382793926
Total energy: -72.44993975331104
outer SCF iter = 1 RMS gradient = 0.39E-06 energy = -72.4499397533
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000039490
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.449939753530373
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 470
TIME [fs] = 235.000000
CONSERVED QUANTITY [hartree] = -0.723978045980E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 104.21 107.15
ENERGY DRIFT PER ATOM [K] = 0.968204727545E+00 0.131765350127E+01
POTENTIAL ENERGY[hartree] = -0.724499397535E+02 -0.724464618401E+02
KINETIC ENERGY [hartree] = 0.504272525926E-01 0.475428200480E-01
TEMPERATURE [K] = 241.267 227.467
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000038541
1 OT DIIS 0.80E-01 13.6 0.00005028 -72.4479314756 -7.24E+01
Decoupling Energy: 0.0000038467
2 OT DIIS 0.80E-01 17.2 0.00003245 -72.4479332410 -1.77E-06
Decoupling Energy: 0.0000038402
3 OT DIIS 0.80E-01 17.2 0.00000999 -72.4479345691 -1.33E-06
Decoupling Energy: 0.0000038429
4 OT DIIS 0.80E-01 17.0 0.00000247 -72.4479347047 -1.36E-07
Decoupling Energy: 0.0000038424
5 OT DIIS 0.80E-01 17.5 0.00000049 -72.4479347142 -9.52E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0100791021 0.9899208979
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -183.3234706275 -182.3335415450
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000081846
Total charge density (r-space): -0.0000081846
Total Rho_soft + Rho0_soft (g-space): -0.0000084258
Overlap energy of the core charge distribution: 0.00001414253264
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.18461064308235
Hartree energy: 121.96841752513126
Exchange-correlation energy: -27.70303813020913
GAPW| Exc from hard and soft atomic rho1: -0.74025357446164
GAPW| local Eh = 1 center integrals: -51.22172128130913
Total energy: -72.44793471416787
outer SCF iter = 1 RMS gradient = 0.49E-06 energy = -72.4479347142
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000038424
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.447934714515625
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 471
TIME [fs] = 235.500000
CONSERVED QUANTITY [hartree] = -0.723977098483E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 102.90 107.14
ENERGY DRIFT PER ATOM [K] = 0.163308366801E+01 0.131832320439E+01
POTENTIAL ENERGY[hartree] = -0.724479347145E+02 -0.724464649672E+02
KINETIC ENERGY [hartree] = 0.485153635692E-01 0.475448848963E-01
TEMPERATURE [K] = 232.120 227.477
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000037560
1 OT DIIS 0.80E-01 13.8 0.00005774 -72.4467510763 -7.24E+01
Decoupling Energy: 0.0000037466
2 OT DIIS 0.80E-01 17.1 0.00003718 -72.4467534019 -2.33E-06
Decoupling Energy: 0.0000037385
3 OT DIIS 0.80E-01 16.6 0.00001141 -72.4467551381 -1.74E-06
Decoupling Energy: 0.0000037420
4 OT DIIS 0.80E-01 16.9 0.00000279 -72.4467553144 -1.76E-07
Decoupling Energy: 0.0000037416
5 OT DIIS 0.80E-01 17.0 0.00000055 -72.4467553267 -1.23E-08
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0066347525 0.9933652475
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -184.0288107742 -183.0354374455
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000080812
Total charge density (r-space): -0.0000080812
Total Rho_soft + Rho0_soft (g-space): -0.0000083214
Overlap energy of the core charge distribution: 0.00001551985106
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.27819060478438
Hartree energy: 121.89597844205983
Exchange-correlation energy: -27.73033598141196
GAPW| Exc from hard and soft atomic rho1: -0.74323586551727
GAPW| local Eh = 1 center integrals: -51.21140400749110
Total energy: -72.44675532665929
outer SCF iter = 1 RMS gradient = 0.55E-06 energy = -72.4467553267
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000037416
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.446755327092774
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 472
TIME [fs] = 236.000000
CONSERVED QUANTITY [hartree] = -0.723976322188E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 101.87 107.13
ENERGY DRIFT PER ATOM [K] = 0.217782590170E+01 0.132014418468E+01
POTENTIAL ENERGY[hartree] = -0.724467553271E+02 -0.724464655824E+02
KINETIC ENERGY [hartree] = 0.474120597403E-01 0.475446034870E-01
TEMPERATURE [K] = 226.841 227.475
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000036688
1 OT DIIS 0.80E-01 13.7 0.00006027 -72.4475996889 -7.24E+01
Decoupling Energy: 0.0000036585
2 OT DIIS 0.80E-01 16.8 0.00003875 -72.4476022216 -2.53E-06
Decoupling Energy: 0.0000036495
3 OT DIIS 0.80E-01 16.9 0.00001194 -72.4476041041 -1.88E-06
Decoupling Energy: 0.0000036534
4 OT DIIS 0.80E-01 16.6 0.00000288 -72.4476042972 -1.93E-07
Decoupling Energy: 0.0000036530
5 OT DIIS 0.80E-01 17.0 0.00000057 -72.4476043102 -1.30E-08
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0048802454 0.9951197546
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -184.3821383814 -183.3870105931
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000080337
Total charge density (r-space): -0.0000080337
Total Rho_soft + Rho0_soft (g-space): -0.0000082739
Overlap energy of the core charge distribution: 0.00001612719033
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.32501825372632
Hartree energy: 121.85873035389301
Exchange-correlation energy: -27.74438094456119
GAPW| Exc from hard and soft atomic rho1: -0.74475535881792
GAPW| local Eh = 1 center integrals: -51.20626870271663
Total energy: -72.44760431022034
outer SCF iter = 1 RMS gradient = 0.57E-06 energy = -72.4476043102
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000036531
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.447604310684127
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 473
TIME [fs] = 236.500000
CONSERVED QUANTITY [hartree] = -0.723976076472E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 101.19 107.12
ENERGY DRIFT PER ATOM [K] = 0.235025012665E+01 0.132232199851E+01
POTENTIAL ENERGY[hartree] = -0.724476043107E+02 -0.724464679899E+02
KINETIC ENERGY [hartree] = 0.482840783578E-01 0.475461668589E-01
TEMPERATURE [K] = 231.013 227.483
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000035990
1 OT DIIS 0.80E-01 14.3 0.00005730 -72.4508561551 -7.25E+01
Decoupling Energy: 0.0000035889
2 OT DIIS 0.80E-01 17.3 0.00003683 -72.4508584435 -2.29E-06
Decoupling Energy: 0.0000035800
3 OT DIIS 0.80E-01 17.2 0.00001144 -72.4508601436 -1.70E-06
Decoupling Energy: 0.0000035837
4 OT DIIS 0.80E-01 17.3 0.00000273 -72.4508603219 -1.78E-07
Decoupling Energy: 0.0000035835
5 OT DIIS 0.80E-01 16.8 0.00000053 -72.4508603336 -1.17E-08
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0050131449 0.9949868551
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -184.3455914298 -183.3505965239
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000080508
Total charge density (r-space): -0.0000080508
Total Rho_soft + Rho0_soft (g-space): -0.0000082920
Overlap energy of the core charge distribution: 0.00001581959773
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.31963983865167
Hartree energy: 121.86064916618888
Exchange-correlation energy: -27.74365945709867
GAPW| Exc from hard and soft atomic rho1: -0.74463589080316
GAPW| local Eh = 1 center integrals: -51.20690577122168
Total energy: -72.45086033361945
outer SCF iter = 1 RMS gradient = 0.53E-06 energy = -72.4508603336
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000035835
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.450860334030338
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 474
TIME [fs] = 237.000000
CONSERVED QUANTITY [hartree] = -0.723976490207E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 103.06 107.11
ENERGY DRIFT PER ATOM [K] = 0.205992342902E+01 0.132387811967E+01
POTENTIAL ENERGY[hartree] = -0.724508603340E+02 -0.724464772564E+02
KINETIC ENERGY [hartree] = 0.514971314119E-01 0.475545022271E-01
TEMPERATURE [K] = 246.386 227.523
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000035443
1 OT DIIS 0.80E-01 13.9 0.00004962 -72.4558770733 -7.25E+01
Decoupling Energy: 0.0000035353
2 OT DIIS 0.80E-01 17.1 0.00003193 -72.4558787902 -1.72E-06
Decoupling Energy: 0.0000035273
3 OT DIIS 0.80E-01 17.1 0.00001005 -72.4558800699 -1.28E-06
Decoupling Energy: 0.0000035305
4 OT DIIS 0.80E-01 17.2 0.00000238 -72.4558802085 -1.39E-07
Decoupling Energy: 0.0000035303
5 OT DIIS 0.80E-01 16.8 0.00000045 -72.4558802175 -9.01E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0069968463 0.9930031537
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -183.9259094161 -182.9328981359
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000081264
Total charge density (r-space): -0.0000081264
Total Rho_soft + Rho0_soft (g-space): -0.0000083667
Overlap energy of the core charge distribution: 0.00001473860906
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.26344378490386
Hartree energy: 121.90115238077911
Exchange-correlation energy: -27.72842517510600
GAPW| Exc from hard and soft atomic rho1: -0.74291620412489
GAPW| local Eh = 1 center integrals: -51.21318570364743
Total energy: -72.45588021752054
outer SCF iter = 1 RMS gradient = 0.45E-06 energy = -72.4558802175
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000035303
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.455880217814254
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 475
TIME [fs] = 237.500000
CONSERVED QUANTITY [hartree] = -0.723977400098E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 103.04 107.10
ENERGY DRIFT PER ATOM [K] = 0.142143398891E+01 0.132408350045E+01
POTENTIAL ENERGY[hartree] = -0.724558802178E+02 -0.724464970521E+02
KINETIC ENERGY [hartree] = 0.564243035444E-01 0.475731754931E-01
TEMPERATURE [K] = 269.960 227.612
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000035460
1 OT DIIS 0.80E-01 14.2 0.00003916 -72.4612432689 -7.25E+01
Decoupling Energy: 0.0000035389
2 OT DIIS 0.80E-01 16.6 0.00002527 -72.4612443393 -1.07E-06
Decoupling Energy: 0.0000035323
3 OT DIIS 0.80E-01 17.3 0.00000806 -72.4612451453 -8.06E-07
Decoupling Energy: 0.0000035347
4 OT DIIS 0.80E-01 17.4 0.00000192 -72.4612452354 -9.01E-08
Decoupling Energy: 0.0000035346
5 OT DIIS 0.80E-01 17.7 0.00000036 -72.4612452413 -5.91E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0105775323 0.9894224677
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -183.1721083631 -182.1826776525
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000082428
Total charge density (r-space): -0.0000082428
Total Rho_soft + Rho0_soft (g-space): -0.0000084851
Overlap energy of the core charge distribution: 0.00001322140865
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.16406261922967
Hartree energy: 121.97536748577687
Exchange-correlation energy: -27.70057842114651
GAPW| Exc from hard and soft atomic rho1: -0.73983174824959
GAPW| local Eh = 1 center integrals: -51.22431435940722
Total energy: -72.46124524132235
outer SCF iter = 1 RMS gradient = 0.36E-06 energy = -72.4612452413
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000035346
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.461245241511932
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 476
TIME [fs] = 238.000000
CONSERVED QUANTITY [hartree] = -0.723978443528E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 104.03 107.10
ENERGY DRIFT PER ATOM [K] = 0.689236435748E+00 0.132274978813E+01
POTENTIAL ENERGY[hartree] = -0.724612452415E+02 -0.724465280357E+02
KINETIC ENERGY [hartree] = 0.616831015389E-01 0.476028181948E-01
TEMPERATURE [K] = 295.121 227.754
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000035810
1 OT DIIS 0.80E-01 13.7 0.00002899 -72.4653136153 -7.25E+01
Decoupling Energy: 0.0000035764
2 OT DIIS 0.80E-01 16.8 0.00001885 -72.4653142038 -5.89E-07
Decoupling Energy: 0.0000035719
3 OT DIIS 0.80E-01 17.9 0.00000600 -72.4653146580 -4.54E-07
Decoupling Energy: 0.0000035735
4 OT DIIS 0.80E-01 17.2 0.00000149 -72.4653147085 -5.04E-08
Decoupling Energy: 0.0000035734
5 OT DIIS 0.80E-01 17.3 0.00000028 -72.4653147120 -3.54E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0153432246 0.9846567754
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -182.1658664207 -181.1812012682
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000083771
Total charge density (r-space): -0.0000083771
Total Rho_soft + Rho0_soft (g-space): -0.0000086192
Overlap energy of the core charge distribution: 0.00001163669588
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.03349858309456
Hartree energy: 122.07515637017134
Exchange-correlation energy: -27.66324399086870
GAPW| Exc from hard and soft atomic rho1: -0.73575581694886
GAPW| local Eh = 1 center integrals: -51.23901745521981
Total energy: -72.46531471200983
outer SCF iter = 1 RMS gradient = 0.28E-06 energy = -72.4653147120
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000035734
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.465314712121469
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 477
TIME [fs] = 238.500000
CONSERVED QUANTITY [hartree] = -0.723979238292E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 103.61 107.09
ENERGY DRIFT PER ATOM [K] = 0.131533679047E+00 0.132025247972E+01
POTENTIAL ENERGY[hartree] = -0.724653147121E+02 -0.724465674208E+02
KINETIC ENERGY [hartree] = 0.656710659183E-01 0.476406971209E-01
TEMPERATURE [K] = 314.201 227.935
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000036369
1 OT DIIS 0.80E-01 14.2 0.00002372 -72.4668180236 -7.25E+01
Decoupling Energy: 0.0000036349
2 OT DIIS 0.80E-01 17.3 0.00001561 -72.4668184199 -3.96E-07
Decoupling Energy: 0.0000036328
3 OT DIIS 0.80E-01 17.1 0.00000470 -72.4668187380 -3.18E-07
Decoupling Energy: 0.0000036336
4 OT DIIS 0.80E-01 17.1 0.00000127 -72.4668187686 -3.06E-08
Decoupling Energy: 0.0000036335
5 OT DIIS 0.80E-01 17.5 0.00000025 -72.4668187712 -2.55E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0208026380 0.9791973620
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -181.0074017428 -180.0281958723
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000085085
Total charge density (r-space): -0.0000085085
Total Rho_soft + Rho0_soft (g-space): -0.0000087495
Overlap energy of the core charge distribution: 0.00001025315170
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.88568944825919
Hartree energy: 122.19055074509495
Exchange-correlation energy: -27.62019767717051
GAPW| Exc from hard and soft atomic rho1: -0.73112327002647
GAPW| local Eh = 1 center integrals: -51.25578423154301
Total energy: -72.46681877116839
outer SCF iter = 1 RMS gradient = 0.25E-06 energy = -72.4668187712
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000036335
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.466818771266887
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 478
TIME [fs] = 239.000000
CONSERVED QUANTITY [hartree] = -0.723979537314E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 104.39 107.08
ENERGY DRIFT PER ATOM [K] = -0.782968700826E-01 0.131732664426E+01
POTENTIAL ENERGY[hartree] = -0.724668187713E+02 -0.724466097876E+02
KINETIC ENERGY [hartree] = 0.671431041085E-01 0.476814971355E-01
TEMPERATURE [K] = 321.244 228.130
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000037160
1 OT DIIS 0.80E-01 14.0 0.00002626 -72.4652512392 -7.25E+01
Decoupling Energy: 0.0000037166
2 OT DIIS 0.80E-01 17.6 0.00001735 -72.4652517260 -4.87E-07
Decoupling Energy: 0.0000037173
3 OT DIIS 0.80E-01 17.3 0.00000495 -72.4652521209 -3.95E-07
Decoupling Energy: 0.0000037171
4 OT DIIS 0.80E-01 16.8 0.00000138 -72.4652521541 -3.32E-08
Decoupling Energy: 0.0000037172
5 OT DIIS 0.80E-01 17.0 0.00000028 -72.4652521571 -3.00E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0264605281 0.9735394719
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -179.8008096896 -178.8272615946
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000086232
Total charge density (r-space): -0.0000086232
Total Rho_soft + Rho0_soft (g-space): -0.0000088636
Overlap energy of the core charge distribution: 0.00000919220060
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.73426873160983
Hartree energy: 122.31120193100897
Exchange-correlation energy: -27.57530957877118
GAPW| Exc from hard and soft atomic rho1: -0.72636054147180
GAPW| local Eh = 1 center integrals: -51.27309785278969
Total energy: -72.46525215714752
outer SCF iter = 1 RMS gradient = 0.28E-06 energy = -72.4652521571
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000037172
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.465252157264771
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 479
TIME [fs] = 239.500000
CONSERVED QUANTITY [hartree] = -0.723979292170E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 103.02 107.07
ENERGY DRIFT PER ATOM [K] = 0.937263732846E-01 0.131477215518E+01
POTENTIAL ENERGY[hartree] = -0.724652521573E+02 -0.724466487070E+02
KINETIC ENERGY [hartree] = 0.655988844684E-01 0.477189029546E-01
TEMPERATURE [K] = 313.856 228.309
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000038195
1 OT DIIS 0.80E-01 14.6 0.00003300 -72.4609628253 -7.25E+01
Decoupling Energy: 0.0000038227
2 OT DIIS 0.80E-01 17.5 0.00002175 -72.4609635930 -7.68E-07
Decoupling Energy: 0.0000038260
3 OT DIIS 0.80E-01 17.2 0.00000629 -72.4609642101 -6.17E-07
Decoupling Energy: 0.0000038250
4 OT DIIS 0.80E-01 16.8 0.00000169 -72.4609642634 -5.33E-08
Decoupling Energy: 0.0000038251
5 OT DIIS 0.80E-01 17.0 0.00000034 -72.4609642679 -4.52E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0318713432 0.9681286568
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -178.6423821508 -177.6742447788
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000087152
Total charge density (r-space): -0.0000087152
Total Rho_soft + Rho0_soft (g-space): -0.0000089583
Overlap energy of the core charge distribution: 0.00000845259606
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.59105266994025
Hartree energy: 122.42750458033271
Exchange-correlation energy: -27.53212911013583
GAPW| Exc from hard and soft atomic rho1: -0.72183890586665
GAPW| local Eh = 1 center integrals: -51.28959791584349
Total energy: -72.46096426791117
outer SCF iter = 1 RMS gradient = 0.34E-06 energy = -72.4609642679
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000038251
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.460964268081142
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 480
TIME [fs] = 240.000000
CONSERVED QUANTITY [hartree] = -0.723978624553E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 103.69 107.07
ENERGY DRIFT PER ATOM [K] = 0.562207205657E+00 0.131320431154E+01
POTENTIAL ENERGY[hartree] = -0.724609642681E+02 -0.724466785311E+02
KINETIC ENERGY [hartree] = 0.613757272591E-01 0.477473546719E-01
TEMPERATURE [K] = 293.650 228.446
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000039079
1 OT DIIS 0.80E-01 14.1 0.00003992 -72.4549788163 -7.25E+01
Decoupling Energy: 0.0000039134
2 OT DIIS 0.80E-01 17.2 0.00002626 -72.4549799382 -1.12E-06
Decoupling Energy: 0.0000039189
3 OT DIIS 0.80E-01 17.9 0.00000776 -72.4549808347 -8.96E-07
Decoupling Energy: 0.0000039173
4 OT DIIS 0.80E-01 17.4 0.00000204 -72.4549809164 -8.17E-08
Decoupling Energy: 0.0000039174
5 OT DIIS 0.80E-01 17.4 0.00000041 -72.4549809229 -6.49E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0366661987 0.9633338013
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -177.6137155857 -176.6503729996
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000087848
Total charge density (r-space): -0.0000087848
Total Rho_soft + Rho0_soft (g-space): -0.0000090280
Overlap energy of the core charge distribution: 0.00000796637695
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.46539411096648
Hartree energy: 122.53125323839282
Exchange-correlation energy: -27.49365735473932
GAPW| Exc from hard and soft atomic rho1: -0.71785461226444
GAPW| local Eh = 1 center integrals: -51.30416023267966
Total energy: -72.45498092288139
outer SCF iter = 1 RMS gradient = 0.41E-06 energy = -72.4549809229
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000039174
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.454980923081564
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 481
TIME [fs] = 240.500000
CONSERVED QUANTITY [hartree] = -0.723977749368E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 104.54 107.06
ENERGY DRIFT PER ATOM [K] = 0.117634337026E+01 0.131291977735E+01
POTENTIAL ENERGY[hartree] = -0.724549809231E+02 -0.724466957917E+02
KINETIC ENERGY [hartree] = 0.554780332107E-01 0.477634267686E-01
TEMPERATURE [K] = 265.433 228.522
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000039884
1 OT DIIS 0.80E-01 14.0 0.00004540 -72.4486692060 -7.24E+01
Decoupling Energy: 0.0000039957
2 OT DIIS 0.80E-01 17.5 0.00002984 -72.4486706561 -1.45E-06
Decoupling Energy: 0.0000040030
3 OT DIIS 0.80E-01 17.1 0.00000896 -72.4486718121 -1.16E-06
Decoupling Energy: 0.0000040008
4 OT DIIS 0.80E-01 17.8 0.00000233 -72.4486719215 -1.09E-07
Decoupling Energy: 0.0000040009
5 OT DIIS 0.80E-01 17.1 0.00000046 -72.4486719299 -8.45E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0405578903 0.9594421097
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -176.7794571884 -175.8200062437
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000088350
Total charge density (r-space): -0.0000088350
Total Rho_soft + Rho0_soft (g-space): -0.0000090776
Overlap energy of the core charge distribution: 0.00000765152796
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.36422483214998
Hartree energy: 122.61588146394588
Exchange-correlation energy: -27.46228019212545
GAPW| Exc from hard and soft atomic rho1: -0.71463004310224
GAPW| local Eh = 1 center integrals: -51.31591160338832
Total energy: -72.44867192992641
outer SCF iter = 1 RMS gradient = 0.46E-06 energy = -72.4486719299
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000040010
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.448671930228201
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 482
TIME [fs] = 241.000000
CONSERVED QUANTITY [hartree] = -0.723976895968E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 104.46 107.06
ENERGY DRIFT PER ATOM [K] = 0.177519260582E+01 0.131387884961E+01
POTENTIAL ENERGY[hartree] = -0.724486719302E+02 -0.724466998916E+02
KINETIC ENERGY [hartree] = 0.492527092609E-01 0.477665165663E-01
TEMPERATURE [K] = 235.648 228.537
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000040669
1 OT DIIS 0.80E-01 13.8 0.00004901 -72.4433827591 -7.24E+01
Decoupling Energy: 0.0000040756
2 OT DIIS 0.80E-01 17.5 0.00003220 -72.4433844484 -1.69E-06
Decoupling Energy: 0.0000040841
3 OT DIIS 0.80E-01 17.2 0.00000975 -72.4433857942 -1.35E-06
Decoupling Energy: 0.0000040815
4 OT DIIS 0.80E-01 17.0 0.00000252 -72.4433859239 -1.30E-07
Decoupling Energy: 0.0000040816
5 OT DIIS 0.80E-01 16.8 0.00000050 -72.4433859337 -9.85E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0433319828 0.9566680172
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -176.1883041220 -175.2316272349
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000088698
Total charge density (r-space): -0.0000088698
Total Rho_soft + Rho0_soft (g-space): -0.0000091115
Overlap energy of the core charge distribution: 0.00000744216591
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.29251289230348
Hartree energy: 122.67639527768659
Exchange-correlation energy: -27.43980793700865
GAPW| Exc from hard and soft atomic rho1: -0.71232699878076
GAPW| local Eh = 1 center integrals: -51.32420257117871
Total energy: -72.44338593374637
outer SCF iter = 1 RMS gradient = 0.50E-06 energy = -72.4433859337
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000040817
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.443385934097819
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 483
TIME [fs] = 241.500000
CONSERVED QUANTITY [hartree] = -0.723976257507E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 102.54 107.05
ENERGY DRIFT PER ATOM [K] = 0.222321432646E+01 0.131576153176E+01
POTENTIAL ENERGY[hartree] = -0.724433859341E+02 -0.724466930304E+02
KINETIC ENERGY [hartree] = 0.440290754618E-01 0.477587785930E-01
TEMPERATURE [K] = 210.656 228.500
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000041182
1 OT DIIS 0.80E-01 13.8 0.00005067 -72.4401327826 -7.24E+01
Decoupling Energy: 0.0000041277
2 OT DIIS 0.80E-01 16.8 0.00003324 -72.4401345868 -1.80E-06
Decoupling Energy: 0.0000041369
3 OT DIIS 0.80E-01 17.0 0.00001009 -72.4401360168 -1.43E-06
Decoupling Energy: 0.0000041340
4 OT DIIS 0.80E-01 17.2 0.00000260 -72.4401361558 -1.39E-07
Decoupling Energy: 0.0000041341
5 OT DIIS 0.80E-01 17.2 0.00000052 -72.4401361663 -1.05E-08
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0448340411 0.9551659589
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -175.8752520716 -174.9200772209
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000088918
Total charge density (r-space): -0.0000088918
Total Rho_soft + Rho0_soft (g-space): -0.0000091328
Overlap energy of the core charge distribution: 0.00000729279211
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.25380783119273
Hartree energy: 122.70919399486220
Exchange-correlation energy: -27.42754962229811
GAPW| Exc from hard and soft atomic rho1: -0.71106231926585
GAPW| local Eh = 1 center integrals: -51.32856930462610
Total energy: -72.44013616627724
outer SCF iter = 1 RMS gradient = 0.52E-06 energy = -72.4401361663
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000041341
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.440136166691019
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 484
TIME [fs] = 242.000000
CONSERVED QUANTITY [hartree] = -0.723975970705E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 102.86 107.04
ENERGY DRIFT PER ATOM [K] = 0.242446937354E+01 0.131805225044E+01
POTENTIAL ENERGY[hartree] = -0.724401361667E+02 -0.724466794832E+02
KINETIC ENERGY [hartree] = 0.408066448500E-01 0.477444146803E-01
TEMPERATURE [K] = 195.238 228.431
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000041574
1 OT DIIS 0.80E-01 14.4 0.00005004 -72.4393736760 -7.24E+01
Decoupling Energy: 0.0000041672
2 OT DIIS 0.80E-01 17.0 0.00003276 -72.4393754344 -1.76E-06
Decoupling Energy: 0.0000041765
3 OT DIIS 0.80E-01 17.1 0.00000996 -72.4393768185 -1.38E-06
Decoupling Energy: 0.0000041734
4 OT DIIS 0.80E-01 17.4 0.00000255 -72.4393769533 -1.35E-07
Decoupling Energy: 0.0000041734
5 OT DIIS 0.80E-01 17.3 0.00000051 -72.4393769634 -1.01E-08
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0449606483 0.9550393517
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -175.8631270990 -174.9080788459
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000089014
Total charge density (r-space): -0.0000089014
Total Rho_soft + Rho0_soft (g-space): -0.0000091402
Overlap energy of the core charge distribution: 0.00000717476869
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.25062750054553
Hartree energy: 122.71194259083994
Exchange-correlation energy: -27.42636436891416
GAPW| Exc from hard and soft atomic rho1: -0.71091881462313
GAPW| local Eh = 1 center integrals: -51.32870700710672
Total energy: -72.43937696342410
outer SCF iter = 1 RMS gradient = 0.51E-06 energy = -72.4393769634
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000041735
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.439376963804023
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 485
TIME [fs] = 242.500000
CONSERVED QUANTITY [hartree] = -0.723976104209E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 103.34 107.03
ENERGY DRIFT PER ATOM [K] = 0.233078706949E+01 0.132014036347E+01
POTENTIAL ENERGY[hartree] = -0.724393769638E+02 -0.724466644264E+02
KINETIC ENERGY [hartree] = 0.400328182923E-01 0.477285144816E-01
TEMPERATURE [K] = 191.536 228.355
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000041723
1 OT DIIS 0.80E-01 14.5 0.00004674 -72.4408924430 -7.24E+01
Decoupling Energy: 0.0000041818
2 OT DIIS 0.80E-01 17.1 0.00003051 -72.4408939752 -1.53E-06
Decoupling Energy: 0.0000041906
3 OT DIIS 0.80E-01 17.6 0.00000930 -72.4408951700 -1.19E-06
Decoupling Energy: 0.0000041874
4 OT DIIS 0.80E-01 17.1 0.00000236 -72.4408952874 -1.17E-07
Decoupling Energy: 0.0000041874
5 OT DIIS 0.80E-01 17.3 0.00000047 -72.4408952960 -8.54E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0436599386 0.9563400614
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -176.1619814085 -175.2056324513
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000088957
Total charge density (r-space): -0.0000088957
Total Rho_soft + Rho0_soft (g-space): -0.0000091356
Overlap energy of the core charge distribution: 0.00000709376092
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.28451328766370
Hartree energy: 122.68361537678048
Exchange-correlation energy: -27.43664978708425
GAPW| Exc from hard and soft atomic rho1: -0.71194639833571
GAPW| local Eh = 1 center integrals: -51.32447082983791
Total energy: -72.44089529598699
outer SCF iter = 1 RMS gradient = 0.47E-06 energy = -72.4408952960
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000041875
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.440895296317407
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 486
TIME [fs] = 243.000000
CONSERVED QUANTITY [hartree] = -0.723976636317E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 104.32 107.03
ENERGY DRIFT PER ATOM [K] = 0.195739498606E+01 0.132145158697E+01
POTENTIAL ENERGY[hartree] = -0.724408952963E+02 -0.724466525558E+02
KINETIC ENERGY [hartree] = 0.414966628741E-01 0.477156917417E-01
TEMPERATURE [K] = 198.539 228.294
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000041700
1 OT DIIS 0.80E-01 13.9 0.00004074 -72.4438509558 -7.24E+01
Decoupling Energy: 0.0000041785
2 OT DIIS 0.80E-01 17.5 0.00002651 -72.4438521183 -1.16E-06
Decoupling Energy: 0.0000041862
3 OT DIIS 0.80E-01 17.0 0.00000813 -72.4438530157 -8.97E-07
Decoupling Energy: 0.0000041833
4 OT DIIS 0.80E-01 17.4 0.00000201 -72.4438531054 -8.97E-08
Decoupling Energy: 0.0000041832
5 OT DIIS 0.80E-01 17.2 0.00000041 -72.4438531117 -6.26E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0409441488 0.9590558512
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -176.7660026076 -175.8069378872
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000088692
Total charge density (r-space): -0.0000088692
Total Rho_soft + Rho0_soft (g-space): -0.0000091115
Overlap energy of the core charge distribution: 0.00000712271038
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.35565620997437
Hartree energy: 122.62475867893474
Exchange-correlation energy: -27.45824743282630
GAPW| Exc from hard and soft atomic rho1: -0.71415078063417
GAPW| local Eh = 1 center integrals: -51.31591287088613
Total energy: -72.44385311166135
outer SCF iter = 1 RMS gradient = 0.41E-06 energy = -72.4438531117
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000041833
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.443853111901305
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 487
TIME [fs] = 243.500000
CONSERVED QUANTITY [hartree] = -0.723977428959E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 103.59 107.02
ENERGY DRIFT PER ATOM [K] = 0.140118148084E+01 0.132161530339E+01
POTENTIAL ENERGY[hartree] = -0.724438531119E+02 -0.724466468075E+02
KINETIC ENERGY [hartree] = 0.443738762583E-01 0.477088296975E-01
TEMPERATURE [K] = 212.305 228.261
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000041226
1 OT DIIS 0.80E-01 14.3 0.00003301 -72.4470119096 -7.24E+01
Decoupling Energy: 0.0000041293
2 OT DIIS 0.80E-01 17.4 0.00002146 -72.4470126726 -7.63E-07
Decoupling Energy: 0.0000041355
3 OT DIIS 0.80E-01 17.3 0.00000660 -72.4470132597 -5.87E-07
Decoupling Energy: 0.0000041332
4 OT DIIS 0.80E-01 17.1 0.00000160 -72.4470133189 -5.92E-08
Decoupling Energy: 0.0000041330
5 OT DIIS 0.80E-01 17.2 0.00000032 -72.4470133229 -3.96E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0369131061 0.9630868939
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -177.6488674578 -176.6857717494
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000088145
Total charge density (r-space): -0.0000088145
Total Rho_soft + Rho0_soft (g-space): -0.0000090566
Overlap energy of the core charge distribution: 0.00000740151889
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.46211757899138
Hartree energy: 122.53792528071577
Exchange-correlation energy: -27.49027691386204
GAPW| Exc from hard and soft atomic rho1: -0.71747007085959
GAPW| local Eh = 1 center integrals: -51.30335256046930
Total energy: -72.44701332289911
outer SCF iter = 1 RMS gradient = 0.32E-06 energy = -72.4470133229
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000041330
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.447013323048481
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 488
TIME [fs] = 244.000000
CONSERVED QUANTITY [hartree] = -0.723978239158E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 104.19 107.01
ENERGY DRIFT PER ATOM [K] = 0.832647023645E+00 0.132061331921E+01
POTENTIAL ENERGY[hartree] = -0.724470133230E+02 -0.724466475585E+02
KINETIC ENERGY [hartree] = 0.474516430504E-01 0.477083026757E-01
TEMPERATURE [K] = 227.031 228.259
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000040852
1 OT DIIS 0.80E-01 14.2 0.00002626 -72.4491245294 -7.24E+01
Decoupling Energy: 0.0000040896
2 OT DIIS 0.80E-01 16.8 0.00001720 -72.4491250140 -4.85E-07
Decoupling Energy: 0.0000040939
3 OT DIIS 0.80E-01 17.0 0.00000520 -72.4491253962 -3.82E-07
Decoupling Energy: 0.0000040922
4 OT DIIS 0.80E-01 17.1 0.00000129 -72.4491254329 -3.67E-08
Decoupling Energy: 0.0000040920
5 OT DIIS 0.80E-01 17.5 0.00000026 -72.4491254355 -2.57E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0317815745 0.9682184255
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -178.7592230195 -177.7909958682
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000087259
Total charge density (r-space): -0.0000087259
Total Rho_soft + Rho0_soft (g-space): -0.0000089693
Overlap energy of the core charge distribution: 0.00000808144912
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.59885447318639
Hartree energy: 122.42813131802950
Exchange-correlation energy: -27.53094945033193
GAPW| Exc from hard and soft atomic rho1: -0.72174553575119
GAPW| local Eh = 1 center integrals: -51.28746028316014
Total energy: -72.44912543551247
outer SCF iter = 1 RMS gradient = 0.26E-06 energy = -72.4491254355
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000040920
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.449125435651595
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 489
TIME [fs] = 244.500000
CONSERVED QUANTITY [hartree] = -0.723978784731E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 102.68 107.00
ENERGY DRIFT PER ATOM [K] = 0.449806864736E+00 0.131883252891E+01
POTENTIAL ENERGY[hartree] = -0.724491254357E+02 -0.724466526257E+02
KINETIC ENERGY [hartree] = 0.495077000061E-01 0.477119824249E-01
TEMPERATURE [K] = 236.868 228.276
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000040328
1 OT DIIS 0.80E-01 14.2 0.00002550 -72.4493642337 -7.24E+01
Decoupling Energy: 0.0000040346
2 OT DIIS 0.80E-01 17.2 0.00001691 -72.4493646933 -4.60E-07
Decoupling Energy: 0.0000040365
3 OT DIIS 0.80E-01 17.3 0.00000490 -72.4493650711 -3.78E-07
Decoupling Energy: 0.0000040359
4 OT DIIS 0.80E-01 17.4 0.00000133 -72.4493651037 -3.26E-08
Decoupling Energy: 0.0000040356
5 OT DIIS 0.80E-01 17.4 0.00000028 -72.4493651065 -2.77E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0258987789 0.9741012211
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -180.0184325455 -179.0443227219
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000086025
Total charge density (r-space): -0.0000086025
Total Rho_soft + Rho0_soft (g-space): -0.0000088437
Overlap energy of the core charge distribution: 0.00000925103583
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.75694953876646
Hartree energy: 122.30310598377245
Exchange-correlation energy: -27.57745122857577
GAPW| Exc from hard and soft atomic rho1: -0.72669794696363
GAPW| local Eh = 1 center integrals: -51.26931666555335
Total energy: -72.44936510645225
outer SCF iter = 1 RMS gradient = 0.28E-06 energy = -72.4493651065
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000040357
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.449365106563434
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 490
TIME [fs] = 245.000000
CONSERVED QUANTITY [hartree] = -0.723978845334E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 104.24 107.00
ENERGY DRIFT PER ATOM [K] = 0.407280481938E+00 0.131697221861E+01
POTENTIAL ENERGY[hartree] = -0.724493651066E+02 -0.724466581614E+02
KINETIC ENERGY [hartree] = 0.497397819187E-01 0.477161207912E-01
TEMPERATURE [K] = 237.978 228.296
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000039617
1 OT DIIS 0.80E-01 14.4 0.00003269 -72.4476706275 -7.24E+01
Decoupling Energy: 0.0000039603
2 OT DIIS 0.80E-01 17.3 0.00002156 -72.4476713810 -7.53E-07
Decoupling Energy: 0.0000039596
3 OT DIIS 0.80E-01 17.3 0.00000630 -72.4476719888 -6.08E-07
Decoupling Energy: 0.0000039605
4 OT DIIS 0.80E-01 17.4 0.00000173 -72.4476720431 -5.43E-08
Decoupling Energy: 0.0000039601
5 OT DIIS 0.80E-01 17.1 0.00000035 -72.4476720478 -4.62E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0197449857 0.9802550143
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -181.3228375526 -180.3425740857
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000084527
Total charge density (r-space): -0.0000084527
Total Rho_soft + Rho0_soft (g-space): -0.0000086939
Overlap energy of the core charge distribution: 0.00001087705671
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.92351449811082
Hartree energy: 122.17308839991699
Exchange-correlation energy: -27.62599362427492
GAPW| Exc from hard and soft atomic rho1: -0.73192467289688
GAPW| local Eh = 1 center integrals: -51.25040348674506
Total energy: -72.44767204776655
outer SCF iter = 1 RMS gradient = 0.35E-06 energy = -72.4476720478
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000039602
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.447672047950903
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 491
TIME [fs] = 245.500000
CONSERVED QUANTITY [hartree] = -0.723978355622E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 104.72 106.99
ENERGY DRIFT PER ATOM [K] = 0.750921923781E+00 0.131581936669E+01
POTENTIAL ENERGY[hartree] = -0.724476720480E+02 -0.724466602264E+02
KINETIC ENERGY [hartree] = 0.480941924367E-01 0.477168907945E-01
TEMPERATURE [K] = 230.105 228.300
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000038823
1 OT DIIS 0.80E-01 14.3 0.00004343 -72.4448384188 -7.24E+01
Decoupling Energy: 0.0000038780
2 OT DIIS 0.80E-01 17.0 0.00002830 -72.4448397421 -1.32E-06
Decoupling Energy: 0.0000038746
3 OT DIIS 0.80E-01 17.7 0.00000847 -72.4448407675 -1.03E-06
Decoupling Energy: 0.0000038770
4 OT DIIS 0.80E-01 17.5 0.00000222 -72.4448408654 -9.79E-08
Decoupling Energy: 0.0000038766
5 OT DIIS 0.80E-01 16.9 0.00000045 -72.4448408730 -7.65E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0138943419 0.9861056581
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -182.5523139097 -181.5661999572
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000082944
Total charge density (r-space): -0.0000082944
Total Rho_soft + Rho0_soft (g-space): -0.0000085365
Overlap energy of the core charge distribution: 0.00001276424707
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.08264691513484
Hartree energy: 122.04998916814495
Exchange-correlation energy: -27.67210630840355
GAPW| Exc from hard and soft atomic rho1: -0.73692900515510
GAPW| local Eh = 1 center integrals: -51.23249036806672
Total energy: -72.44484087303275
outer SCF iter = 1 RMS gradient = 0.45E-06 energy = -72.4448408730
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000038767
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.444840873339231
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 492
TIME [fs] = 246.000000
CONSERVED QUANTITY [hartree] = -0.723977461894E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 103.97 106.99
ENERGY DRIFT PER ATOM [K] = 0.137807018001E+01 0.131594589273E+01
POTENTIAL ENERGY[hartree] = -0.724448408733E+02 -0.724466565285E+02
KINETIC ENERGY [hartree] = 0.453509611797E-01 0.477120819945E-01
TEMPERATURE [K] = 216.980 228.277
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000037956
1 OT DIIS 0.80E-01 13.9 0.00005327 -72.4422783408 -7.24E+01
Decoupling Energy: 0.0000037887
2 OT DIIS 0.80E-01 17.0 0.00003438 -72.4422803230 -1.98E-06
Decoupling Energy: 0.0000037832
3 OT DIIS 0.80E-01 17.3 0.00001042 -72.4422818137 -1.49E-06
Decoupling Energy: 0.0000037866
4 OT DIIS 0.80E-01 17.1 0.00000262 -72.4422819613 -1.48E-07
Decoupling Energy: 0.0000037862
5 OT DIIS 0.80E-01 17.8 0.00000054 -72.4422819721 -1.07E-08
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0089466060 0.9910533940
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -183.5847825311 -182.5937209843
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000081528
Total charge density (r-space): -0.0000081528
Total Rho_soft + Rho0_soft (g-space): -0.0000083944
Overlap energy of the core charge distribution: 0.00001455574869
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.21743263817669
Hartree energy: 121.94600146922768
Exchange-correlation energy: -27.71116252127464
GAPW| Exc from hard and soft atomic rho1: -0.74118128242512
GAPW| local Eh = 1 center integrals: -51.21742279257300
Total energy: -72.44228197205393
outer SCF iter = 1 RMS gradient = 0.54E-06 energy = -72.4422819721
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000037863
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.442281972452790
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 493
TIME [fs] = 246.500000
CONSERVED QUANTITY [hartree] = -0.723976504540E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 104.15 106.98
ENERGY DRIFT PER ATOM [K] = 0.204986591869E+01 0.131743457433E+01
POTENTIAL ENERGY[hartree] = -0.724422819725E+02 -0.724466476552E+02
KINETIC ENERGY [hartree] = 0.428864517359E-01 0.477022936978E-01
TEMPERATURE [K] = 205.189 228.230
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000036834
1 OT DIIS 0.80E-01 14.6 0.00005934 -72.4414844120 -7.24E+01
Decoupling Energy: 0.0000036747
2 OT DIIS 0.80E-01 17.0 0.00003804 -72.4414868642 -2.45E-06
Decoupling Energy: 0.0000036678
3 OT DIIS 0.80E-01 17.2 0.00001164 -72.4414886686 -1.80E-06
Decoupling Energy: 0.0000036718
4 OT DIIS 0.80E-01 17.0 0.00000282 -72.4414888523 -1.84E-07
Decoupling Energy: 0.0000036714
5 OT DIIS 0.80E-01 17.1 0.00000058 -72.4414888647 -1.24E-08
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0054351631 0.9945648369
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -184.3138370089 -183.3192641184
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000080536
Total charge density (r-space): -0.0000080536
Total Rho_soft + Rho0_soft (g-space): -0.0000082956
Overlap energy of the core charge distribution: 0.00001582310892
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.31270877211217
Hartree energy: 121.87185327621559
Exchange-correlation energy: -27.73906059703634
GAPW| Exc from hard and soft atomic rho1: -0.74420489393250
GAPW| local Eh = 1 center integrals: -51.20683720625631
Total energy: -72.44148886472267
outer SCF iter = 1 RMS gradient = 0.58E-06 energy = -72.4414888647
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000036715
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.441488865212435
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 494
TIME [fs] = 247.000000
CONSERVED QUANTITY [hartree] = -0.723975897001E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 104.42 106.98
ENERGY DRIFT PER ATOM [K] = 0.247618924200E+01 0.131978023155E+01
POTENTIAL ENERGY[hartree] = -0.724414888652E+02 -0.724466372123E+02
KINETIC ENERGY [hartree] = 0.421528096450E-01 0.476910599244E-01
TEMPERATURE [K] = 201.679 228.176
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000036065
1 OT DIIS 0.80E-01 14.0 0.00006009 -72.4433988865 -7.24E+01
Decoupling Energy: 0.0000035969
2 OT DIIS 0.80E-01 17.0 0.00003832 -72.4434013956 -2.51E-06
Decoupling Energy: 0.0000035890
3 OT DIIS 0.80E-01 17.4 0.00001187 -72.4434032126 -1.82E-06
Decoupling Energy: 0.0000035931
4 OT DIIS 0.80E-01 17.2 0.00000278 -72.4434034034 -1.91E-07
Decoupling Energy: 0.0000035928
5 OT DIIS 0.80E-01 17.5 0.00000057 -72.4434034156 -1.22E-08
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0037351007 0.9962648993
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -184.6650386906 -183.6687657763
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000080150
Total charge density (r-space): -0.0000080150
Total Rho_soft + Rho0_soft (g-space): -0.0000082572
Overlap energy of the core charge distribution: 0.00001624328893
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.35785274987872
Hartree energy: 121.83512544829968
Exchange-correlation energy: -27.75289425694901
GAPW| Exc from hard and soft atomic rho1: -0.74566419677806
GAPW| local Eh = 1 center integrals: -51.20187536440267
Total energy: -72.44340341559663
outer SCF iter = 1 RMS gradient = 0.57E-06 energy = -72.4434034156
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000035929
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.443403416068051
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 495
TIME [fs] = 247.500000
CONSERVED QUANTITY [hartree] = -0.723975931709E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 104.03 106.97
ENERGY DRIFT PER ATOM [K] = 0.245183365496E+01 0.132206720816E+01
POTENTIAL ENERGY[hartree] = -0.724434034161E+02 -0.724466306793E+02
KINETIC ENERGY [hartree] = 0.440625898489E-01 0.476837296819E-01
TEMPERATURE [K] = 210.816 228.141
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000035357
1 OT DIIS 0.80E-01 14.0 0.00005533 -72.4479668339 -7.24E+01
Decoupling Energy: 0.0000035263
2 OT DIIS 0.80E-01 17.0 0.00003514 -72.4479689570 -2.12E-06
Decoupling Energy: 0.0000035183
3 OT DIIS 0.80E-01 16.9 0.00001106 -72.4479704752 -1.52E-06
Decoupling Energy: 0.0000035220
4 OT DIIS 0.80E-01 17.3 0.00000253 -72.4479706414 -1.66E-07
Decoupling Energy: 0.0000035217
5 OT DIIS 0.80E-01 17.1 0.00000051 -72.4479706516 -1.02E-08
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0039993563 0.9960006437
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -184.6068550550 -183.6108463698
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000080415
Total charge density (r-space): -0.0000080415
Total Rho_soft + Rho0_soft (g-space): -0.0000082840
Overlap energy of the core charge distribution: 0.00001575661854
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.34871852681887
Hartree energy: 121.83909236226533
Exchange-correlation energy: -27.75142099183966
GAPW| Exc from hard and soft atomic rho1: -0.74542603259786
GAPW| local Eh = 1 center integrals: -51.20298623391507
Total energy: -72.44797065158409
outer SCF iter = 1 RMS gradient = 0.51E-06 energy = -72.4479706516
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000035218
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.447970651968944
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 496
TIME [fs] = 248.000000
CONSERVED QUANTITY [hartree] = -0.723976626312E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 102.77 106.96
ENERGY DRIFT PER ATOM [K] = 0.196441603659E+01 0.132336226628E+01
POTENTIAL ENERGY[hartree] = -0.724479706520E+02 -0.724466333809E+02
KINETIC ENERGY [hartree] = 0.485589756366E-01 0.476854942906E-01
TEMPERATURE [K] = 232.329 228.150
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000035070
1 OT DIIS 0.80E-01 13.8 0.00004630 -72.4541103156 -7.25E+01
Decoupling Energy: 0.0000034985
2 OT DIIS 0.80E-01 17.1 0.00002931 -72.4541117999 -1.48E-06
Decoupling Energy: 0.0000034912
3 OT DIIS 0.80E-01 18.0 0.00000944 -72.4541128515 -1.05E-06
Decoupling Energy: 0.0000034941
4 OT DIIS 0.80E-01 17.1 0.00000212 -72.4541129738 -1.22E-07
Decoupling Energy: 0.0000034938
5 OT DIIS 0.80E-01 17.7 0.00000042 -72.4541129809 -7.13E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0061426079 0.9938573921
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -184.1537562694 -183.1598907541
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000081232
Total charge density (r-space): -0.0000081232
Total Rho_soft + Rho0_soft (g-space): -0.0000083658
Overlap energy of the core charge distribution: 0.00001458367106
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.28808128325720
Hartree energy: 121.88239730187340
Exchange-correlation energy: -27.73518857865907
GAPW| Exc from hard and soft atomic rho1: -0.74357442249366
GAPW| local Eh = 1 center integrals: -51.20987910960233
Total energy: -72.45411298088764
outer SCF iter = 1 RMS gradient = 0.42E-06 energy = -72.4541129809
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000034939
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.454112981148995
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 497
TIME [fs] = 248.500000
CONSERVED QUANTITY [hartree] = -0.723977711035E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 104.23 106.96
ENERGY DRIFT PER ATOM [K] = 0.120324218128E+01 0.132312057597E+01
POTENTIAL ENERGY[hartree] = -0.724541129811E+02 -0.724466484304E+02
KINETIC ENERGY [hartree] = 0.545912900653E-01 0.476993892520E-01
TEMPERATURE [K] = 261.190 228.216
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000034936
1 OT DIIS 0.80E-01 14.3 0.00003542 -72.4601387377 -7.25E+01
Decoupling Energy: 0.0000034868
2 OT DIIS 0.80E-01 16.9 0.00002244 -72.4601396067 -8.69E-07
Decoupling Energy: 0.0000034809
3 OT DIIS 0.80E-01 16.6 0.00000744 -72.4601402250 -6.18E-07
Decoupling Energy: 0.0000034829
4 OT DIIS 0.80E-01 17.2 0.00000167 -72.4601403019 -7.70E-08
Decoupling Energy: 0.0000034827
5 OT DIIS 0.80E-01 16.7 0.00000032 -72.4601403064 -4.43E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0098757698 0.9901242302
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -183.3611649777 -182.3710325072
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000082403
Total charge density (r-space): -0.0000082403
Total Rho_soft + Rho0_soft (g-space): -0.0000084830
Overlap energy of the core charge distribution: 0.00001309401668
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.18452793820998
Hartree energy: 121.95959843811775
Exchange-correlation energy: -27.70630516045410
GAPW| Exc from hard and soft atomic rho1: -0.74037557315641
GAPW| local Eh = 1 center integrals: -51.22163500415964
Total energy: -72.46014030635996
outer SCF iter = 1 RMS gradient = 0.32E-06 energy = -72.4601403064
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000034827
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.460140306509686
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 498
TIME [fs] = 249.000000
CONSERVED QUANTITY [hartree] = -0.723978770765E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 101.47 106.95
ENERGY DRIFT PER ATOM [K] = 0.459607223624E+00 0.132138661342E+01
POTENTIAL ENERGY[hartree] = -0.724601403065E+02 -0.724466755225E+02
KINETIC ENERGY [hartree] = 0.605109247310E-01 0.477251152268E-01
TEMPERATURE [K] = 289.512 228.339
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000035084
1 OT DIIS 0.80E-01 13.9 0.00002658 -72.4643857168 -7.25E+01
Decoupling Energy: 0.0000035039
2 OT DIIS 0.80E-01 17.2 0.00001713 -72.4643862095 -4.93E-07
Decoupling Energy: 0.0000034997
3 OT DIIS 0.80E-01 16.9 0.00000567 -72.4643865794 -3.70E-07
Decoupling Energy: 0.0000035010
4 OT DIIS 0.80E-01 17.3 0.00000133 -72.4643866249 -4.55E-08
Decoupling Energy: 0.0000035008
5 OT DIIS 0.80E-01 16.7 0.00000025 -72.4643866277 -2.83E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0147752127 0.9852247873
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -182.3139443526 -181.3287111948
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000083705
Total charge density (r-space): -0.0000083706
Total Rho_soft + Rho0_soft (g-space): -0.0000086130
Overlap energy of the core charge distribution: 0.00001163186504
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.05029539039297
Hartree energy: 122.06235992087989
Exchange-correlation energy: -27.66795370724283
GAPW| Exc from hard and soft atomic rho1: -0.73620981730260
GAPW| local Eh = 1 center integrals: -51.23692600739601
Total energy: -72.46438662773777
outer SCF iter = 1 RMS gradient = 0.25E-06 energy = -72.4643866277
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000035009
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.464386627820957
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 499
TIME [fs] = 249.500000
CONSERVED QUANTITY [hartree] = -0.723979439885E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 102.34 106.94
ENERGY DRIFT PER ATOM [K] = -0.992832396988E-02 0.131871864761E+01
POTENTIAL ENERGY[hartree] = -0.724643866278E+02 -0.724467110157E+02
KINETIC ENERGY [hartree] = 0.646884664625E-01 0.477591099187E-01
TEMPERATURE [K] = 309.500 228.502
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000035482
1 OT DIIS 0.80E-01 14.1 0.00002462 -72.4657783560 -7.25E+01
Decoupling Energy: 0.0000035462
2 OT DIIS 0.80E-01 16.7 0.00001639 -72.4657787850 -4.29E-07
Decoupling Energy: 0.0000035442
3 OT DIIS 0.80E-01 16.9 0.00000483 -72.4657791423 -3.57E-07
Decoupling Energy: 0.0000035450
4 OT DIIS 0.80E-01 16.9 0.00000130 -72.4657791746 -3.23E-08
Decoupling Energy: 0.0000035449
5 OT DIIS 0.80E-01 16.8 0.00000025 -72.4657791773 -2.68E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0203614506 0.9796385494
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -181.1119549188 -180.1323078732
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000084961
Total charge density (r-space): -0.0000084961
Total Rho_soft + Rho0_soft (g-space): -0.0000087398
Overlap energy of the core charge distribution: 0.00001040437443
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.89887331350585
Hartree energy: 122.18088383816001
Exchange-correlation energy: -27.62382549584738
GAPW| Exc from hard and soft atomic rho1: -0.73149643181765
GAPW| local Eh = 1 center integrals: -51.25426076669806
Total energy: -72.46577917725705
outer SCF iter = 1 RMS gradient = 0.25E-06 energy = -72.4657791773
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000035449
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.465779177337154
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 500
TIME [fs] = 250.000000
CONSERVED QUANTITY [hartree] = -0.723979539715E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 102.42 106.93
ENERGY DRIFT PER ATOM [K] = -0.799816196461E-01 0.131592124707E+01
POTENTIAL ENERGY[hartree] = -0.724657791773E+02 -0.724467491520E+02
KINETIC ENERGY [hartree] = 0.660690811257E-01 0.477957298611E-01
TEMPERATURE [K] = 316.105 228.677
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000036142
1 OT DIIS 0.80E-01 14.2 0.00002956 -72.4641261339 -7.25E+01
Decoupling Energy: 0.0000036148
2 OT DIIS 0.80E-01 17.6 0.00001985 -72.4641267552 -6.21E-07
Decoupling Energy: 0.0000036157
3 OT DIIS 0.80E-01 16.7 0.00000536 -72.4641272870 -5.32E-07
Decoupling Energy: 0.0000036156
4 OT DIIS 0.80E-01 17.3 0.00000157 -72.4641273256 -3.86E-08
Decoupling Energy: 0.0000036156
5 OT DIIS 0.80E-01 16.9 0.00000031 -72.4641273295 -3.88E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0261646374 0.9738353626
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -179.8566414319 -178.8827974624
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000086069
Total charge density (r-space): -0.0000086069
Total Rho_soft + Rho0_soft (g-space): -0.0000088493
Overlap energy of the core charge distribution: 0.00000946558980
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.74307482241274
Hartree energy: 122.30520231298361
Exchange-correlation energy: -27.57762928240045
GAPW| Exc from hard and soft atomic rho1: -0.72663389868092
GAPW| local Eh = 1 center integrals: -51.27218671043474
Total energy: -72.46412732946418
outer SCF iter = 1 RMS gradient = 0.31E-06 energy = -72.4641273295
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000036156
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.464127329598938
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 501
TIME [fs] = 250.500000
CONSERVED QUANTITY [hartree] = -0.723979106160E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 102.75 106.92
ENERGY DRIFT PER ATOM [K] = 0.224253178773E+00 0.131374226889E+01
POTENTIAL ENERGY[hartree] = -0.724641273296E+02 -0.724467838390E+02
KINETIC ENERGY [hartree] = 0.644586385711E-01 0.478289891599E-01
TEMPERATURE [K] = 308.400 228.836
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000037012
1 OT DIIS 0.80E-01 14.4 0.00003655 -72.4600790367 -7.25E+01
Decoupling Energy: 0.0000037044
2 OT DIIS 0.80E-01 17.0 0.00002442 -72.4600799844 -9.48E-07
Decoupling Energy: 0.0000037080
3 OT DIIS 0.80E-01 17.0 0.00000668 -72.4600807817 -7.97E-07
Decoupling Energy: 0.0000037072
4 OT DIIS 0.80E-01 17.3 0.00000193 -72.4600808416 -5.99E-08
Decoupling Energy: 0.0000037074
5 OT DIIS 0.80E-01 17.2 0.00000038 -72.4600808474 -5.84E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0317642799 0.9682357201
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -178.6415469086 -177.6733024887
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000086998
Total charge density (r-space): -0.0000086998
Total Rho_soft + Rho0_soft (g-space): -0.0000089427
Overlap energy of the core charge distribution: 0.00000876639620
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.59394996596717
Hartree energy: 122.42607120616300
Exchange-correlation energy: -27.53276891616991
GAPW| Exc from hard and soft atomic rho1: -0.72196701224447
GAPW| local Eh = 1 center integrals: -51.28941081860383
Total energy: -72.46008084742607
outer SCF iter = 1 RMS gradient = 0.38E-06 energy = -72.4600808474
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000037074
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.460080847636959
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 502
TIME [fs] = 251.000000
CONSERVED QUANTITY [hartree] = -0.723978328572E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 104.36 106.91
ENERGY DRIFT PER ATOM [K] = 0.769903773130E+00 0.131265892528E+01
POTENTIAL ENERGY[hartree] = -0.724600808476E+02 -0.724468103271E+02
KINETIC ENERGY [hartree] = 0.604880474355E-01 0.478542064075E-01
TEMPERATURE [K] = 289.403 228.957
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000037890
1 OT DIIS 0.80E-01 13.9 0.00004271 -72.4548413383 -7.25E+01
Decoupling Energy: 0.0000037945
2 OT DIIS 0.80E-01 16.9 0.00002835 -72.4548426283 -1.29E-06
Decoupling Energy: 0.0000038006
3 OT DIIS 0.80E-01 17.6 0.00000802 -72.4548436894 -1.06E-06
Decoupling Energy: 0.0000037993
4 OT DIIS 0.80E-01 17.5 0.00000224 -72.4548437761 -8.68E-08
Decoupling Energy: 0.0000037996
5 OT DIIS 0.80E-01 18.1 0.00000045 -72.4548437840 -7.90E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0368033818 0.9631966182
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -177.5476449556 -176.5844395612
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000087762
Total charge density (r-space): -0.0000087762
Total Rho_soft + Rho0_soft (g-space): -0.0000090175
Overlap energy of the core charge distribution: 0.00000822257761
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.46052774241831
Hartree energy: 122.53540430226246
Exchange-correlation energy: -27.49220074266749
GAPW| Exc from hard and soft atomic rho1: -0.71777930561519
GAPW| local Eh = 1 center integrals: -51.30483996404612
Total energy: -72.45484378400465
outer SCF iter = 1 RMS gradient = 0.45E-06 energy = -72.4548437840
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000037997
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.454843784293757
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 503
TIME [fs] = 251.500000
CONSERVED QUANTITY [hartree] = -0.723977454980E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 105.03 106.91
ENERGY DRIFT PER ATOM [K] = 0.138292151620E+01 0.131279861234E+01
POTENTIAL ENERGY[hartree] = -0.724548437843E+02 -0.724468262982E+02
KINETIC ENERGY [hartree] = 0.553366122919E-01 0.478690819659E-01
TEMPERATURE [K] = 264.756 229.028
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000038635
1 OT DIIS 0.80E-01 14.0 0.00004712 -72.4497838700 -7.24E+01
Decoupling Energy: 0.0000038710
2 OT DIIS 0.80E-01 17.2 0.00003107 -72.4497854350 -1.57E-06
Decoupling Energy: 0.0000038790
3 OT DIIS 0.80E-01 17.1 0.00000909 -72.4497866949 -1.26E-06
Decoupling Energy: 0.0000038774
4 OT DIIS 0.80E-01 17.2 0.00000247 -72.4497868068 -1.12E-07
Decoupling Energy: 0.0000038778
5 OT DIIS 0.80E-01 17.3 0.00000050 -72.4497868163 -9.52E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0409855992 0.9590144008
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -176.6425494391 -175.6835261996
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000088387
Total charge density (r-space): -0.0000088387
Total Rho_soft + Rho0_soft (g-space): -0.0000090792
Overlap energy of the core charge distribution: 0.00000776465850
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.35008548983839
Hartree energy: 122.62637334586228
Exchange-correlation energy: -27.45841634838792
GAPW| Exc from hard and soft atomic rho1: -0.71430133952116
GAPW| local Eh = 1 center integrals: -51.31757168980967
Total energy: -72.44978681629381
outer SCF iter = 1 RMS gradient = 0.50E-06 energy = -72.4497868163
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000038779
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.449786816650018
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 504
TIME [fs] = 252.000000
CONSERVED QUANTITY [hartree] = -0.723976713509E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 103.62 106.90
ENERGY DRIFT PER ATOM [K] = 0.190322821026E+01 0.131397009963E+01
POTENTIAL ENERGY[hartree] = -0.724497868167E+02 -0.724468321722E+02
KINETIC ENERGY [hartree] = 0.503522151440E-01 0.478740088174E-01
TEMPERATURE [K] = 240.908 229.051
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000039391
1 OT DIIS 0.80E-01 14.0 0.00004960 -72.4460784774 -7.24E+01
Decoupling Energy: 0.0000039481
2 OT DIIS 0.80E-01 17.1 0.00003245 -72.4460802051 -1.73E-06
Decoupling Energy: 0.0000039575
3 OT DIIS 0.80E-01 17.0 0.00000976 -72.4460815625 -1.36E-06
Decoupling Energy: 0.0000039557
4 OT DIIS 0.80E-01 17.2 0.00000257 -72.4460816920 -1.29E-07
Decoupling Energy: 0.0000039561
5 OT DIIS 0.80E-01 17.4 0.00000052 -72.4460817023 -1.03E-08
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0440657074 0.9559342926
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -175.9817022070 -175.0257590253
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000088891
Total charge density (r-space): -0.0000088891
Total Rho_soft + Rho0_soft (g-space): -0.0000091286
Overlap energy of the core charge distribution: 0.00000735485669
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.26861284256063
Hartree energy: 122.69333284557482
Exchange-correlation energy: -27.43348195758701
GAPW| Exc from hard and soft atomic rho1: -0.71172418689112
GAPW| local Eh = 1 center integrals: -51.32686456184815
Total energy: -72.44608170226839
outer SCF iter = 1 RMS gradient = 0.52E-06 energy = -72.4460817023
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000039562
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.446081702666817
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 505
TIME [fs] = 252.500000
CONSERVED QUANTITY [hartree] = -0.723976271398E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 102.99 106.90
ENERGY DRIFT PER ATOM [K] = 0.221346642750E+01 0.131575128048E+01
POTENTIAL ENERGY[hartree] = -0.724460817027E+02 -0.724468306861E+02
KINETIC ENERGY [hartree] = 0.466898689289E-01 0.478716639860E-01
TEMPERATURE [K] = 223.386 229.040
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000039971
1 OT DIIS 0.80E-01 14.2 0.00004999 -72.4444251705 -7.24E+01
Decoupling Energy: 0.0000040072
2 OT DIIS 0.80E-01 17.3 0.00003242 -72.4444269183 -1.75E-06
Decoupling Energy: 0.0000040173
3 OT DIIS 0.80E-01 17.0 0.00001000 -72.4444282536 -1.34E-06
Decoupling Energy: 0.0000040153
4 OT DIIS 0.80E-01 17.1 0.00000254 -72.4444283895 -1.36E-07
Decoupling Energy: 0.0000040157
5 OT DIIS 0.80E-01 17.4 0.00000052 -72.4444283996 -1.01E-08
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0458428740 0.9541571260
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -175.6094081529 -174.6552421002
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000089267
Total charge density (r-space): -0.0000089267
Total Rho_soft + Rho0_soft (g-space): -0.0000091674
Overlap energy of the core charge distribution: 0.00000698321634
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.22116299440147
Hartree energy: 122.73175816815801
Exchange-correlation energy: -27.41906638943444
GAPW| Exc from hard and soft atomic rho1: -0.71020908947109
GAPW| local Eh = 1 center integrals: -51.33211702752445
Total energy: -72.44442839958838
outer SCF iter = 1 RMS gradient = 0.52E-06 energy = -72.4444283996
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000040158
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.444428399984886
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 506
TIME [fs] = 253.000000
CONSERVED QUANTITY [hartree] = -0.723976221199E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 103.69 106.89
ENERGY DRIFT PER ATOM [K] = 0.224869238678E+01 0.131759503761E+01
POTENTIAL ENERGY[hartree] = -0.724444284000E+02 -0.724468259385E+02
KINETIC ENERGY [hartree] = 0.450402274724E-01 0.478660682616E-01
TEMPERATURE [K] = 215.493 229.013
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000040392
1 OT DIIS 0.80E-01 14.3 0.00004802 -72.4449019961 -7.24E+01
Decoupling Energy: 0.0000040497
2 OT DIIS 0.80E-01 17.6 0.00003084 -72.4449036018 -1.61E-06
Decoupling Energy: 0.0000040597
3 OT DIIS 0.80E-01 17.5 0.00000973 -72.4449047904 -1.19E-06
Decoupling Energy: 0.0000040576
4 OT DIIS 0.80E-01 17.2 0.00000236 -72.4449049189 -1.28E-07
Decoupling Energy: 0.0000040580
5 OT DIIS 0.80E-01 17.7 0.00000049 -72.4449049276 -8.70E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0461631407 0.9538368593
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -175.5580484164 -174.6042026090
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000089482
Total charge density (r-space): -0.0000089482
Total Rho_soft + Rho0_soft (g-space): -0.0000091907
Overlap energy of the core charge distribution: 0.00000667138469
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.21188600046684
Hartree energy: 122.73833783723580
Exchange-correlation energy: -27.41640986366210
GAPW| Exc from hard and soft atomic rho1: -0.70988755102287
GAPW| local Eh = 1 center integrals: -51.33287398304340
Total energy: -72.44490492757527
outer SCF iter = 1 RMS gradient = 0.49E-06 energy = -72.4449049276
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000040581
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.444904927922309
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 507
TIME [fs] = 253.500000
CONSERVED QUANTITY [hartree] = -0.723976568518E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 105.11 106.89
ENERGY DRIFT PER ATOM [K] = 0.200497102401E+01 0.131895080878E+01
POTENTIAL ENERGY[hartree] = -0.724449049279E+02 -0.724468221496E+02
KINETIC ENERGY [hartree] = 0.454806887642E-01 0.478613633711E-01
TEMPERATURE [K] = 217.601 228.991
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000040492
1 OT DIIS 0.80E-01 14.0 0.00004364 -72.4469589613 -7.24E+01
Decoupling Energy: 0.0000040593
2 OT DIIS 0.80E-01 17.3 0.00002772 -72.4469602810 -1.32E-06
Decoupling Energy: 0.0000040685
3 OT DIIS 0.80E-01 17.1 0.00000893 -72.4469612255 -9.45E-07
Decoupling Energy: 0.0000040665
4 OT DIIS 0.80E-01 17.3 0.00000204 -72.4469613333 -1.08E-07
Decoupling Energy: 0.0000040667
5 OT DIIS 0.80E-01 16.9 0.00000043 -72.4469613399 -6.52E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0449339102 0.9550660898
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -175.8448905395 -174.8898155022
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000089475
Total charge density (r-space): -0.0000089475
Total Rho_soft + Rho0_soft (g-space): -0.0000091895
Overlap energy of the core charge distribution: 0.00000649013333
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.24364759805810
Hartree energy: 122.71127934374050
Exchange-correlation energy: -27.42621267251388
GAPW| Exc from hard and soft atomic rho1: -0.71084918878738
GAPW| local Eh = 1 center integrals: -51.32886887156567
Total energy: -72.44696133986923
outer SCF iter = 1 RMS gradient = 0.43E-06 energy = -72.4469613399
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000040667
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.446961340137449
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 508
TIME [fs] = 254.000000
CONSERVED QUANTITY [hartree] = -0.723977218914E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 103.14 106.88
ENERGY DRIFT PER ATOM [K] = 0.154857405976E+01 0.131940282306E+01
POTENTIAL ENERGY[hartree] = -0.724469613401E+02 -0.724468224236E+02
KINETIC ENERGY [hartree] = 0.474706968922E-01 0.478605943426E-01
TEMPERATURE [K] = 227.122 228.987
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000040545
1 OT DIIS 0.80E-01 14.5 0.00003735 -72.4495733087 -7.24E+01
Decoupling Energy: 0.0000040635
2 OT DIIS 0.80E-01 17.2 0.00002352 -72.4495742718 -9.63E-07
Decoupling Energy: 0.0000040714
3 OT DIIS 0.80E-01 17.3 0.00000767 -72.4495749427 -6.71E-07
Decoupling Energy: 0.0000040694
4 OT DIIS 0.80E-01 17.2 0.00000165 -72.4495750222 -7.94E-08
Decoupling Energy: 0.0000040695
5 OT DIIS 0.80E-01 16.6 0.00000034 -72.4495750265 -4.31E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0421492202 0.9578507798
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -176.4670606162 -175.5092009194
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000089171
Total charge density (r-space): -0.0000089171
Total Rho_soft + Rho0_soft (g-space): -0.0000091592
Overlap energy of the core charge distribution: 0.00000655977634
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.31724992940350
Hartree energy: 122.65080012484793
Exchange-correlation energy: -27.44845068326905
GAPW| Exc from hard and soft atomic rho1: -0.71311803514580
GAPW| local Eh = 1 center integrals: -51.32009888316543
Total energy: -72.44957502648676
outer SCF iter = 1 RMS gradient = 0.34E-06 energy = -72.4495750265
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000040695
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.449575026659971
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 509
TIME [fs] = 254.500000
CONSERVED QUANTITY [hartree] = -0.723977983805E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 103.28 106.87
ENERGY DRIFT PER ATOM [K] = 0.101183365825E+01 0.131879856144E+01
POTENTIAL ENERGY[hartree] = -0.724495750267E+02 -0.724468278314E+02
KINETIC ENERGY [hartree] = 0.500064690510E-01 0.478648102065E-01
TEMPERATURE [K] = 239.254 229.007
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000040452
1 OT DIIS 0.80E-01 13.7 0.00003063 -72.4515515412 -7.25E+01
Decoupling Energy: 0.0000040522
2 OT DIIS 0.80E-01 17.0 0.00001936 -72.4515521899 -6.49E-07
Decoupling Energy: 0.0000040583
3 OT DIIS 0.80E-01 16.8 0.00000629 -72.4515526472 -4.57E-07
Decoupling Energy: 0.0000040564
4 OT DIIS 0.80E-01 17.2 0.00000133 -72.4515527006 -5.34E-08
Decoupling Energy: 0.0000040563
5 OT DIIS 0.80E-01 16.9 0.00000027 -72.4515527034 -2.84E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0379199931 0.9620800069
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -177.3960633077 -176.4339744509
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000088500
Total charge density (r-space): -0.0000088500
Total Rho_soft + Rho0_soft (g-space): -0.0000090907
Overlap energy of the core charge distribution: 0.00000701505503
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.43042636687674
Hartree energy: 122.55967759166384
Exchange-correlation energy: -27.48216131025882
GAPW| Exc from hard and soft atomic rho1: -0.71662224839728
GAPW| local Eh = 1 center integrals: -51.30691607941676
Total energy: -72.45155270341148
outer SCF iter = 1 RMS gradient = 0.27E-06 energy = -72.4515527034
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000040564
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.451552703512860
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 510
TIME [fs] = 255.000000
CONSERVED QUANTITY [hartree] = -0.723978622538E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 102.18 106.86
ENERGY DRIFT PER ATOM [K] = 0.563621060482E+00 0.131731782124E+01
POTENTIAL ENERGY[hartree] = -0.724515527035E+02 -0.724468370959E+02
KINETIC ENERGY [hartree] = 0.519187872079E-01 0.478727591810E-01
TEMPERATURE [K] = 248.404 229.046
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000040065
1 OT DIIS 0.80E-01 13.4 0.00002654 -72.4519106041 -7.25E+01
Decoupling Energy: 0.0000040108
2 OT DIIS 0.80E-01 17.0 0.00001737 -72.4519110987 -4.95E-07
Decoupling Energy: 0.0000040148
3 OT DIIS 0.80E-01 16.8 0.00000528 -72.4519114872 -3.89E-07
Decoupling Energy: 0.0000040131
4 OT DIIS 0.80E-01 16.3 0.00000131 -72.4519115251 -3.79E-08
Decoupling Energy: 0.0000040129
5 OT DIIS 0.80E-01 16.6 0.00000026 -72.4519115278 -2.69E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0324992286 0.9675007714
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -178.5736186179 -177.6061091037
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000087428
Total charge density (r-space): -0.0000087428
Total Rho_soft + Rho0_soft (g-space): -0.0000089840
Overlap energy of the core charge distribution: 0.00000795677521
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.57692378591057
Hartree energy: 122.44366298171840
Exchange-correlation energy: -27.52527148547701
GAPW| Exc from hard and soft atomic rho1: -0.72116662708294
GAPW| local Eh = 1 center integrals: -51.29010410071348
Total energy: -72.45191152780346
outer SCF iter = 1 RMS gradient = 0.26E-06 energy = -72.4519115278
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000040129
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.451911527906972
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 511
TIME [fs] = 255.500000
CONSERVED QUANTITY [hartree] = -0.723978908513E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 99.94 106.85
ENERGY DRIFT PER ATOM [K] = 0.362946476528E+00 0.131545016695E+01
POTENTIAL ENERGY[hartree] = -0.724519115279E+02 -0.724468470263E+02
KINETIC ENERGY [hartree] = 0.522475003258E-01 0.478813203183E-01
TEMPERATURE [K] = 249.976 229.086
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000039523
1 OT DIIS 0.80E-01 13.8 0.00002901 -72.4502324084 -7.25E+01
Decoupling Energy: 0.0000039535
2 OT DIIS 0.80E-01 16.9 0.00001962 -72.4502330087 -6.00E-07
Decoupling Energy: 0.0000039546
3 OT DIIS 0.80E-01 16.5 0.00000523 -72.4502335348 -5.26E-07
Decoupling Energy: 0.0000039537
4 OT DIIS 0.80E-01 16.4 0.00000157 -72.4502335717 -3.68E-08
Decoupling Energy: 0.0000039534
5 OT DIIS 0.80E-01 17.1 0.00000032 -72.4502335755 -3.84E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0262908113 0.9737091887
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -179.9110111186 -178.9372933307
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000085992
Total charge density (r-space): -0.0000085992
Total Rho_soft + Rho0_soft (g-space): -0.0000088393
Overlap energy of the core charge distribution: 0.00000940932627
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.74606075353988
Hartree energy: 122.31153899161293
Exchange-correlation energy: -27.57455455417980
GAPW| Exc from hard and soft atomic rho1: -0.72641916338908
GAPW| local Eh = 1 center integrals: -51.27090497347849
Total energy: -72.45023357550251
outer SCF iter = 1 RMS gradient = 0.32E-06 energy = -72.4502335755
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000039534
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.450233575644646
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 512
TIME [fs] = 256.000000
CONSERVED QUANTITY [hartree] = -0.723978702058E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 100.96 106.84
ENERGY DRIFT PER ATOM [K] = 0.507820644336E+00 0.131387276553E+01
POTENTIAL ENERGY[hartree] = -0.724502335756E+02 -0.724468536406E+02
KINETIC ENERGY [hartree] = 0.505887032106E-01 0.478866081755E-01
TEMPERATURE [K] = 242.040 229.112
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000038774
1 OT DIIS 0.80E-01 13.8 0.00003755 -72.4468743688 -7.24E+01
Decoupling Energy: 0.0000038753
2 OT DIIS 0.80E-01 16.9 0.00002525 -72.4468753720 -1.00E-06
Decoupling Energy: 0.0000038732
3 OT DIIS 0.80E-01 17.0 0.00000686 -72.4468762354 -8.63E-07
Decoupling Energy: 0.0000038738
4 OT DIIS 0.80E-01 17.2 0.00000204 -72.4468762992 -6.39E-08
Decoupling Energy: 0.0000038733
5 OT DIIS 0.80E-01 16.8 0.00000041 -72.4468763057 -6.50E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0198286142 0.9801713858
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -181.2940631230 -180.3138833053
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000084320
Total charge density (r-space): -0.0000084320
Total Rho_soft + Rho0_soft (g-space): -0.0000086705
Overlap energy of the core charge distribution: 0.00001127633645
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.92314686943089
Hartree energy: 122.17461082385333
Exchange-correlation energy: -27.62579600914933
GAPW| Exc from hard and soft atomic rho1: -0.73192465570505
GAPW| local Eh = 1 center integrals: -51.25096057155249
Total energy: -72.44687630572045
outer SCF iter = 1 RMS gradient = 0.41E-06 energy = -72.4468763057
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000038734
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.446876305961979
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 513
TIME [fs] = 256.500000
CONSERVED QUANTITY [hartree] = -0.723978020028E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 101.83 106.83
ENERGY DRIFT PER ATOM [K] = 0.986415330682E+00 0.131323444695E+01
POTENTIAL ENERGY[hartree] = -0.724468763060E+02 -0.724468536848E+02
KINETIC ENERGY [hartree] = 0.472982223264E-01 0.478854612245E-01
TEMPERATURE [K] = 226.297 229.106
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000038021
1 OT DIIS 0.80E-01 14.2 0.00004802 -72.4429302076 -7.24E+01
Decoupling Energy: 0.0000037969
2 OT DIIS 0.80E-01 17.0 0.00003169 -72.4429318344 -1.63E-06
Decoupling Energy: 0.0000037920
3 OT DIIS 0.80E-01 17.4 0.00000916 -72.4429331487 -1.31E-06
Decoupling Energy: 0.0000037939
4 OT DIIS 0.80E-01 16.8 0.00000251 -72.4429332626 -1.14E-07
Decoupling Energy: 0.0000037932
5 OT DIIS 0.80E-01 17.5 0.00000050 -72.4429332724 -9.78E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0137243126 0.9862756874
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -182.5945043026 -181.6082203524
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000082628
Total charge density (r-space): -0.0000082628
Total Rho_soft + Rho0_soft (g-space): -0.0000085011
Overlap energy of the core charge distribution: 0.00001330140834
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.09093566694791
Hartree energy: 122.04558366034826
Exchange-correlation energy: -27.67419877846585
GAPW| Exc from hard and soft atomic rho1: -0.73714891555376
GAPW| local Eh = 1 center integrals: -51.23215416817526
Total energy: -72.44293327242461
outer SCF iter = 1 RMS gradient = 0.50E-06 energy = -72.4429332724
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000037933
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.442933272788636
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 514
TIME [fs] = 257.000000
CONSERVED QUANTITY [hartree] = -0.723977072395E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 103.25 106.82
ENERGY DRIFT PER ATOM [K] = 0.165139018183E+01 0.131389233748E+01
POTENTIAL ENERGY[hartree] = -0.724429332728E+02 -0.724468460575E+02
KINETIC ENERGY [hartree] = 0.434486468580E-01 0.478768292899E-01
TEMPERATURE [K] = 207.879 229.065
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000037315
1 OT DIIS 0.80E-01 13.9 0.00005659 -72.4398924575 -7.24E+01
Decoupling Energy: 0.0000037238
2 OT DIIS 0.80E-01 17.0 0.00003678 -72.4398947010 -2.24E-06
Decoupling Energy: 0.0000037169
3 OT DIIS 0.80E-01 17.0 0.00001105 -72.4398964270 -1.73E-06
Decoupling Energy: 0.0000037196
4 OT DIIS 0.80E-01 17.4 0.00000282 -72.4398965927 -1.66E-07
Decoupling Energy: 0.0000037189
5 OT DIIS 0.80E-01 17.3 0.00000056 -72.4398966051 -1.24E-08
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0085898025 0.9914101975
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -183.6861806379 -182.6947623220
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000081184
Total charge density (r-space): -0.0000081184
Total Rho_soft + Rho0_soft (g-space): -0.0000083580
Overlap energy of the core charge distribution: 0.00001508625284
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.23195950422735
Hartree energy: 121.93699884162780
Exchange-correlation energy: -27.71498433454696
GAPW| Exc from hard and soft atomic rho1: -0.74154975149475
GAPW| local Eh = 1 center integrals: -51.21637191225221
Total energy: -72.43989660512018
outer SCF iter = 1 RMS gradient = 0.56E-06 energy = -72.4398966051
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000037189
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.439896605571334
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 515
TIME [fs] = 257.500000
CONSERVED QUANTITY [hartree] = -0.723976219514E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 103.52 106.81
ENERGY DRIFT PER ATOM [K] = 0.224987440464E+01 0.131570977839E+01
POTENTIAL ENERGY[hartree] = -0.724398966056E+02 -0.724468325635E+02
KINETIC ENERGY [hartree] = 0.404960660485E-01 0.478624977108E-01
TEMPERATURE [K] = 193.752 228.996
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000036610
1 OT DIIS 0.80E-01 14.1 0.00006087 -72.4390920810 -7.24E+01
Decoupling Energy: 0.0000036516
2 OT DIIS 0.80E-01 17.1 0.00003910 -72.4390946632 -2.58E-06
Decoupling Energy: 0.0000036433
3 OT DIIS 0.80E-01 18.0 0.00001208 -72.4390965772 -1.91E-06
Decoupling Energy: 0.0000036464
4 OT DIIS 0.80E-01 17.5 0.00000290 -72.4390967750 -1.98E-07
Decoupling Energy: 0.0000036457
5 OT DIIS 0.80E-01 17.6 0.00000057 -72.4390967882 -1.32E-08
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0049448430 0.9950551570
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -184.4625828524 -183.4675196724
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000080231
Total charge density (r-space): -0.0000080231
Total Rho_soft + Rho0_soft (g-space): -0.0000082617
Overlap energy of the core charge distribution: 0.00001621526134
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.33134885133505
Hartree energy: 121.85947115033099
Exchange-correlation energy: -27.74408761982701
GAPW| Exc from hard and soft atomic rho1: -0.74466429664624
GAPW| local Eh = 1 center integrals: -51.20521704976473
Total energy: -72.43909678824484
outer SCF iter = 1 RMS gradient = 0.57E-06 energy = -72.4390967882
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000036458
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.439096788717563
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 516
TIME [fs] = 258.000000
CONSERVED QUANTITY [hartree] = -0.723975828094E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 105.05 106.81
ENERGY DRIFT PER ATOM [K] = 0.252454237777E+01 0.131805247723E+01
POTENTIAL ENERGY[hartree] = -0.724390967887E+02 -0.724468175717E+02
KINETIC ENERGY [hartree] = 0.397342496465E-01 0.478467452921E-01
TEMPERATURE [K] = 190.107 228.921
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000035919
1 OT DIIS 0.80E-01 14.3 0.00005979 -72.4411376086 -7.24E+01
Decoupling Energy: 0.0000035818
2 OT DIIS 0.80E-01 17.1 0.00003803 -72.4411400886 -2.48E-06
Decoupling Energy: 0.0000035730
3 OT DIIS 0.80E-01 17.1 0.00001205 -72.4411418720 -1.78E-06
Decoupling Energy: 0.0000035761
4 OT DIIS 0.80E-01 17.1 0.00000274 -72.4411420694 -1.97E-07
Decoupling Energy: 0.0000035755
5 OT DIIS 0.80E-01 17.7 0.00000053 -72.4411420812 -1.18E-08
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0031354285 0.9968645715
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -184.8515875635 -183.8547150008
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000079912
Total charge density (r-space): -0.0000079912
Total Rho_soft + Rho0_soft (g-space): -0.0000082311
Overlap energy of the core charge distribution: 0.00001644304063
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.37934851656347
Hartree energy: 121.82016993359650
Exchange-correlation energy: -27.75877015152937
GAPW| Exc from hard and soft atomic rho1: -0.74618762866208
GAPW| local Eh = 1 center integrals: -51.19975515531837
Total energy: -72.44114208124344
outer SCF iter = 1 RMS gradient = 0.53E-06 energy = -72.4411420812
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000035755
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.441142081664651
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 517
TIME [fs] = 258.500000
CONSERVED QUANTITY [hartree] = -0.723976086952E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 104.24 106.81
ENERGY DRIFT PER ATOM [K] = 0.234289628270E+01 0.132003476698E+01
POTENTIAL ENERGY[hartree] = -0.724411420817E+02 -0.724468065939E+02
KINETIC ENERGY [hartree] = 0.417525045700E-01 0.478349575924E-01
TEMPERATURE [K] = 199.763 228.865
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000035482
1 OT DIIS 0.80E-01 13.9 0.00005368 -72.4456288897 -7.24E+01
Decoupling Energy: 0.0000035383
2 OT DIIS 0.80E-01 17.2 0.00003384 -72.4456308810 -1.99E-06
Decoupling Energy: 0.0000035297
3 OT DIIS 0.80E-01 17.3 0.00001100 -72.4456322747 -1.39E-06
Decoupling Energy: 0.0000035325
4 OT DIIS 0.80E-01 17.1 0.00000239 -72.4456324401 -1.65E-07
Decoupling Energy: 0.0000035319
5 OT DIIS 0.80E-01 17.1 0.00000046 -72.4456324492 -9.04E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0032865452 0.9967134548
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -184.8242190824 -183.8274976044
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000080231
Total charge density (r-space): -0.0000080231
Total Rho_soft + Rho0_soft (g-space): -0.0000082631
Overlap energy of the core charge distribution: 0.00001581188414
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.37275120021107
Hartree energy: 121.82192951481578
Exchange-correlation energy: -27.75798110813564
GAPW| Exc from hard and soft atomic rho1: -0.74601796877338
GAPW| local Eh = 1 center integrals: -51.20036586023574
Total energy: -72.44563244916800
outer SCF iter = 1 RMS gradient = 0.46E-06 energy = -72.4456324492
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000035320
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.445632449483512
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 518
TIME [fs] = 259.000000
CONSERVED QUANTITY [hartree] = -0.723976901685E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 103.64 106.80
ENERGY DRIFT PER ATOM [K] = 0.177118049419E+01 0.132090570468E+01
POTENTIAL ENERGY[hartree] = -0.724456324495E+02 -0.724468043272E+02
KINETIC ENERGY [hartree] = 0.461601630133E-01 0.478317243983E-01
TEMPERATURE [K] = 220.852 228.849
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000035233
1 OT DIIS 0.80E-01 13.8 0.00004426 -72.4513007039 -7.25E+01
Decoupling Energy: 0.0000035146
2 OT DIIS 0.80E-01 17.7 0.00002768 -72.4513020526 -1.35E-06
Decoupling Energy: 0.0000035070
3 OT DIIS 0.80E-01 17.0 0.00000922 -72.4513029742 -9.22E-07
Decoupling Energy: 0.0000035092
4 OT DIIS 0.80E-01 17.4 0.00000195 -72.4513030915 -1.17E-07
Decoupling Energy: 0.0000035086
5 OT DIIS 0.80E-01 17.5 0.00000038 -72.4513030975 -6.03E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0053020021 0.9946979979
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -184.3958563456 -183.4011502417
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000081060
Total charge density (r-space): -0.0000081060
Total Rho_soft + Rho0_soft (g-space): -0.0000083471
Overlap energy of the core charge distribution: 0.00001460796877
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.31483908552391
Hartree energy: 121.86318139595861
Exchange-correlation energy: -27.74237694292105
GAPW| Exc from hard and soft atomic rho1: -0.74425496129265
GAPW| local Eh = 1 center integrals: -51.20674224378978
Total energy: -72.45130309748640
outer SCF iter = 1 RMS gradient = 0.38E-06 energy = -72.4513030975
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000035087
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.451303097705349
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 519
TIME [fs] = 259.500000
CONSERVED QUANTITY [hartree] = -0.723977944531E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 104.81 106.80
ENERGY DRIFT PER ATOM [K] = 0.103939321966E+01 0.132036329142E+01
POTENTIAL ENERGY[hartree] = -0.724513030977E+02 -0.724468129954E+02
KINETIC ENERGY [hartree] = 0.517251565167E-01 0.478392261943E-01
TEMPERATURE [K] = 247.477 228.885
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000035219
1 OT DIIS 0.80E-01 14.4 0.00003446 -72.4565229341 -7.25E+01
Decoupling Energy: 0.0000035150
2 OT DIIS 0.80E-01 17.4 0.00002151 -72.4565237510 -8.17E-07
Decoupling Energy: 0.0000035089
3 OT DIIS 0.80E-01 17.3 0.00000724 -72.4565243069 -5.56E-07
Decoupling Energy: 0.0000035105
4 OT DIIS 0.80E-01 17.4 0.00000157 -72.4565243799 -7.30E-08
Decoupling Energy: 0.0000035101
5 OT DIIS 0.80E-01 17.5 0.00000032 -72.4565243837 -3.86E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0089067101 0.9910932899
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -183.6201099664 -182.6290084567
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000082198
Total charge density (r-space): -0.0000082198
Total Rho_soft + Rho0_soft (g-space): -0.0000084633
Overlap energy of the core charge distribution: 0.00001319958809
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.21399056530056
Hartree energy: 121.93864411262413
Exchange-correlation energy: -27.71402827863557
GAPW| Exc from hard and soft atomic rho1: -0.74115599657518
GAPW| local Eh = 1 center integrals: -51.21802394708816
Total energy: -72.45652438372036
outer SCF iter = 1 RMS gradient = 0.32E-06 energy = -72.4565243837
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000035101
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.456524383867773
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 520
TIME [fs] = 260.000000
CONSERVED QUANTITY [hartree] = -0.723978821608E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 105.04 106.79
ENERGY DRIFT PER ATOM [K] = 0.423929613925E+00 0.131863938050E+01
POTENTIAL ENERGY[hartree] = -0.724565243839E+02 -0.724468316711E+02
KINETIC ENERGY [hartree] = 0.568572195706E-01 0.478565684892E-01
TEMPERATURE [K] = 272.031 228.968
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000035809
1 OT DIIS 0.80E-01 14.2 0.00002842 -72.4599073353 -7.25E+01
Decoupling Energy: 0.0000035761
2 OT DIIS 0.80E-01 17.5 0.00001817 -72.4599078970 -5.62E-07
Decoupling Energy: 0.0000035717
3 OT DIIS 0.80E-01 17.3 0.00000579 -72.4599083076 -4.11E-07
Decoupling Energy: 0.0000035731
4 OT DIIS 0.80E-01 17.1 0.00000143 -72.4599083541 -4.65E-08
Decoupling Energy: 0.0000035727
5 OT DIIS 0.80E-01 17.3 0.00000030 -72.4599083573 -3.18E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0137119477 0.9862880523
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -182.5775382821 -181.5912418854
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000083444
Total charge density (r-space): -0.0000083444
Total Rho_soft + Rho0_soft (g-space): -0.0000085872
Overlap energy of the core charge distribution: 0.00001187586369
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.08158650093503
Hartree energy: 122.04047466291067
Exchange-correlation energy: -27.67594484974904
GAPW| Exc from hard and soft atomic rho1: -0.73707104468693
GAPW| local Eh = 1 center integrals: -51.23300146363819
Total energy: -72.45990835729899
outer SCF iter = 1 RMS gradient = 0.30E-06 energy = -72.4599083573
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000035728
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.459908357437428
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 521
TIME [fs] = 260.500000
CONSERVED QUANTITY [hartree] = -0.723979249198E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 104.07 106.79
ENERGY DRIFT PER ATOM [K] = 0.123880868108E+00 0.131634617798E+01
POTENTIAL ENERGY[hartree] = -0.724599083574E+02 -0.724468567703E+02
KINETIC ENERGY [hartree] = 0.601968029942E-01 0.478802541600E-01
TEMPERATURE [K] = 288.009 229.081
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000036251
1 OT DIIS 0.80E-01 14.2 0.00002908 -72.4607531526 -7.25E+01
Decoupling Energy: 0.0000036229
2 OT DIIS 0.80E-01 17.7 0.00001931 -72.4607537512 -5.99E-07
Decoupling Energy: 0.0000036207
3 OT DIIS 0.80E-01 17.2 0.00000526 -72.4607542445 -4.93E-07
Decoupling Energy: 0.0000036217
4 OT DIIS 0.80E-01 16.9 0.00000157 -72.4607542819 -3.74E-08
Decoupling Energy: 0.0000036215
5 OT DIIS 0.80E-01 17.4 0.00000033 -72.4607542857 -3.81E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0192813864 0.9807186136
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -181.3627039687 -180.3819768896
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000084656
Total charge density (r-space): -0.0000084656
Total Rho_soft + Rho0_soft (g-space): -0.0000087078
Overlap energy of the core charge distribution: 0.00001077057665
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.92996253799387
Hartree energy: 122.15951666630076
Exchange-correlation energy: -27.63158074345148
GAPW| Exc from hard and soft atomic rho1: -0.73237935386540
GAPW| local Eh = 1 center integrals: -51.25032012430070
Total energy: -72.46075428568051
outer SCF iter = 1 RMS gradient = 0.33E-06 energy = -72.4607542857
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000036215
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.460754285847727
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 522
TIME [fs] = 261.000000
CONSERVED QUANTITY [hartree] = -0.723979148025E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 103.84 106.78
ENERGY DRIFT PER ATOM [K] = 0.194875987691E+00 0.131419776765E+01
POTENTIAL ENERGY[hartree] = -0.724607542858E+02 -0.724468833939E+02
KINETIC ENERGY [hartree] = 0.610511600439E-01 0.479054857805E-01
TEMPERATURE [K] = 292.097 229.202
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000036840
1 OT DIIS 0.80E-01 13.7 0.00003426 -72.4591843292 -7.25E+01
Decoupling Energy: 0.0000036843
2 OT DIIS 0.80E-01 17.9 0.00002309 -72.4591851659 -8.37E-07
Decoupling Energy: 0.0000036849
3 OT DIIS 0.80E-01 17.2 0.00000580 -72.4591858886 -7.23E-07
Decoupling Energy: 0.0000036850
4 OT DIIS 0.80E-01 17.5 0.00000186 -72.4591859333 -4.47E-08
Decoupling Energy: 0.0000036850
5 OT DIIS 0.80E-01 17.7 0.00000039 -72.4591859386 -5.36E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0251806024 0.9748193976
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -180.0729327362 -179.0981047626
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000085761
Total charge density (r-space): -0.0000085761
Total Rho_soft + Rho0_soft (g-space): -0.0000088188
Overlap energy of the core charge distribution: 0.00000988040101
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.77095060664331
Hartree energy: 122.28633768372939
Exchange-correlation energy: -27.58444317141852
GAPW| Exc from hard and soft atomic rho1: -0.72744522278837
GAPW| local Eh = 1 center integrals: -51.26863167627468
Total energy: -72.45918593864208
outer SCF iter = 1 RMS gradient = 0.39E-06 energy = -72.4591859386
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000036850
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.459185938897008
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 523
TIME [fs] = 261.500000
CONSERVED QUANTITY [hartree] = -0.723978626371E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 104.96 106.78
ENERGY DRIFT PER ATOM [K] = 0.560931776607E+00 0.131275748851E+01
POTENTIAL ENERGY[hartree] = -0.724591859389E+02 -0.724469069170E+02
KINETIC ENERGY [hartree] = 0.595332996702E-01 0.479277186943E-01
TEMPERATURE [K] = 284.835 229.308
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000037635
1 OT DIIS 0.80E-01 14.1 0.00004016 -72.4559936447 -7.25E+01
Decoupling Energy: 0.0000037663
2 OT DIIS 0.80E-01 17.6 0.00002702 -72.4559947931 -1.15E-06
Decoupling Energy: 0.0000037697
3 OT DIIS 0.80E-01 17.1 0.00000698 -72.4559957798 -9.87E-07
Decoupling Energy: 0.0000037689
4 OT DIIS 0.80E-01 17.4 0.00000218 -72.4559958445 -6.48E-08
Decoupling Energy: 0.0000037691
5 OT DIIS 0.80E-01 17.3 0.00000045 -72.4559958519 -7.40E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0310024365 0.9689975635
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -178.8008736904 -177.8318674526
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000086743
Total charge density (r-space): -0.0000086743
Total Rho_soft + Rho0_soft (g-space): -0.0000089155
Overlap energy of the core charge distribution: 0.00000913545805
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.61520660522354
Hartree energy: 122.41188726441140
Exchange-correlation energy: -27.53786144868978
GAPW| Exc from hard and soft atomic rho1: -0.72259894278882
GAPW| local Eh = 1 center integrals: -51.28667442661651
Total energy: -72.45599585193636
outer SCF iter = 1 RMS gradient = 0.45E-06 energy = -72.4559958519
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000037692
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.455995852227389
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 524
TIME [fs] = 262.000000
CONSERVED QUANTITY [hartree] = -0.723977896910E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 104.18 106.77
ENERGY DRIFT PER ATOM [K] = 0.107281021698E+01 0.131229957387E+01
POTENTIAL ENERGY[hartree] = -0.724559958522E+02 -0.724469242623E+02
KINETIC ENERGY [hartree] = 0.564145460433E-01 0.479439149297E-01
TEMPERATURE [K] = 269.913 229.386
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000038342
1 OT DIIS 0.80E-01 14.2 0.00004497 -72.4523163589 -7.25E+01
Decoupling Energy: 0.0000038394
2 OT DIIS 0.80E-01 17.9 0.00003001 -72.4523177925 -1.43E-06
Decoupling Energy: 0.0000038452
3 OT DIIS 0.80E-01 17.3 0.00000822 -72.4523189932 -1.20E-06
Decoupling Energy: 0.0000038437
4 OT DIIS 0.80E-01 17.5 0.00000242 -72.4523190840 -9.07E-08
Decoupling Energy: 0.0000038440
5 OT DIIS 0.80E-01 18.0 0.00000049 -72.4523190931 -9.13E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0363747218 0.9636252782
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -177.6309709356 -176.6673368962
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000087612
Total charge density (r-space): -0.0000087612
Total Rho_soft + Rho0_soft (g-space): -0.0000090006
Overlap energy of the core charge distribution: 0.00000846808062
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.47215584438892
Hartree energy: 122.52780274653125
Exchange-correlation energy: -27.49489144979702
GAPW| Exc from hard and soft atomic rho1: -0.71813553456965
GAPW| local Eh = 1 center integrals: -51.30329512879803
Total energy: -72.45231909309817
outer SCF iter = 1 RMS gradient = 0.49E-06 energy = -72.4523190931
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000038441
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.452319093447926
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 525
TIME [fs] = 262.500000
CONSERVED QUANTITY [hartree] = -0.723977184313E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 105.97 106.77
ENERGY DRIFT PER ATOM [K] = 0.157285458589E+01 0.131279586913E+01
POTENTIAL ENERGY[hartree] = -0.724523190934E+02 -0.724469345381E+02
KINETIC ENERGY [hartree] = 0.528075298801E-01 0.479531789581E-01
TEMPERATURE [K] = 252.656 229.430
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000038646
1 OT DIIS 0.80E-01 13.9 0.00004815 -72.4492748318 -7.24E+01
Decoupling Energy: 0.0000038718
2 OT DIIS 0.80E-01 17.7 0.00003179 -72.4492764669 -1.64E-06
Decoupling Energy: 0.0000038793
3 OT DIIS 0.80E-01 17.7 0.00000924 -72.4492777895 -1.32E-06
Decoupling Energy: 0.0000038774
4 OT DIIS 0.80E-01 17.3 0.00000254 -72.4492779050 -1.16E-07
Decoupling Energy: 0.0000038777
5 OT DIIS 0.80E-01 17.3 0.00000051 -72.4492779150 -9.95E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0409597783 0.9590402217
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -176.6385557694 -175.6795067102
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000088375
Total charge density (r-space): -0.0000088375
Total Rho_soft + Rho0_soft (g-space): -0.0000090788
Overlap energy of the core charge distribution: 0.00000784365241
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.35021158426512
Hartree energy: 122.62652693062876
Exchange-correlation energy: -27.45829010970690
GAPW| Exc from hard and soft atomic rho1: -0.71432103194363
GAPW| local Eh = 1 center integrals: -51.31744909291726
Total energy: -72.44927791495573
outer SCF iter = 1 RMS gradient = 0.51E-06 energy = -72.4492779150
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000038778
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.449277915322895
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 526
TIME [fs] = 263.000000
CONSERVED QUANTITY [hartree] = -0.723976667720E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 105.00 106.77
ENERGY DRIFT PER ATOM [K] = 0.193535870446E+01 0.131397944867E+01
POTENTIAL ENERGY[hartree] = -0.724492779153E+02 -0.724469389932E+02
KINETIC ENERGY [hartree] = 0.498165893356E-01 0.479567215634E-01
TEMPERATURE [K] = 238.346 229.447
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000039100
1 OT DIIS 0.80E-01 13.8 0.00004953 -72.4476878961 -7.24E+01
Decoupling Energy: 0.0000039188
2 OT DIIS 0.80E-01 17.4 0.00003228 -72.4476896157 -1.72E-06
Decoupling Energy: 0.0000039275
3 OT DIIS 0.80E-01 17.6 0.00000987 -72.4476909496 -1.33E-06
Decoupling Energy: 0.0000039253
4 OT DIIS 0.80E-01 17.5 0.00000252 -72.4476910822 -1.33E-07
Decoupling Energy: 0.0000039257
5 OT DIIS 0.80E-01 17.7 0.00000051 -72.4476910922 -9.92E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0444542058 0.9555457942
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -175.8896119691 -174.9340572728
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000089021
Total charge density (r-space): -0.0000089021
Total Rho_soft + Rho0_soft (g-space): -0.0000091431
Overlap energy of the core charge distribution: 0.00000725646291
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.25697721802464
Hartree energy: 122.70138507624870
Exchange-correlation energy: -27.43049753908237
GAPW| Exc from hard and soft atomic rho1: -0.71139745264005
GAPW| local Eh = 1 center integrals: -51.32820161223955
Total energy: -72.44769109215996
outer SCF iter = 1 RMS gradient = 0.51E-06 energy = -72.4476910922
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000039257
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.447691092530988
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 527
TIME [fs] = 263.500000
CONSERVED QUANTITY [hartree] = -0.723976460135E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 104.56 106.76
ENERGY DRIFT PER ATOM [K] = 0.208102556400E+01 0.131543494414E+01
POTENTIAL ENERGY[hartree] = -0.724476910925E+02 -0.724469404203E+02
KINETIC ENERGY [hartree] = 0.482491712276E-01 0.479572764964E-01
TEMPERATURE [K] = 230.846 229.450
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000039528
1 OT DIIS 0.80E-01 14.5 0.00004891 -72.4478843044 -7.24E+01
Decoupling Energy: 0.0000039628
2 OT DIIS 0.80E-01 18.4 0.00003138 -72.4478859690 -1.66E-06
Decoupling Energy: 0.0000039720
3 OT DIIS 0.80E-01 18.3 0.00001002 -72.4478871989 -1.23E-06
Decoupling Energy: 0.0000039698
4 OT DIIS 0.80E-01 17.7 0.00000237 -72.4478873356 -1.37E-07
Decoupling Energy: 0.0000039700
5 OT DIIS 0.80E-01 17.9 0.00000048 -72.4478873444 -8.79E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0465954907 0.9534045093
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -175.4394379458 -174.4860244849
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000089515
Total charge density (r-space): -0.0000089515
Total Rho_soft + Rho0_soft (g-space): -0.0000091937
Overlap energy of the core charge distribution: 0.00000672630109
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.19922283555327
Hartree energy: 122.74675576250789
Exchange-correlation energy: -27.41358010385400
GAPW| Exc from hard and soft atomic rho1: -0.70958031975462
GAPW| local Eh = 1 center integrals: -51.33474820622975
Total energy: -72.44788734441036
outer SCF iter = 1 RMS gradient = 0.48E-06 energy = -72.4478873444
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000039701
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.447887344743563
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 528
TIME [fs] = 264.000000
CONSERVED QUANTITY [hartree] = -0.723976602232E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 107.48 106.77
ENERGY DRIFT PER ATOM [K] = 0.198131352286E+01 0.131669607781E+01
POTENTIAL ENERGY[hartree] = -0.724478873447E+02 -0.724469422138E+02
KINETIC ENERGY [hartree] = 0.484298843864E-01 0.479581715871E-01
TEMPERATURE [K] = 231.711 229.454
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000039721
1 OT DIIS 0.80E-01 14.0 0.00004613 -72.4496373704 -7.24E+01
Decoupling Energy: 0.0000039825
2 OT DIIS 0.80E-01 17.9 0.00002911 -72.4496388401 -1.47E-06
Decoupling Energy: 0.0000039917
3 OT DIIS 0.80E-01 18.1 0.00000961 -72.4496398710 -1.03E-06
Decoupling Energy: 0.0000039895
4 OT DIIS 0.80E-01 17.7 0.00000207 -72.4496399965 -1.26E-07
Decoupling Energy: 0.0000039897
5 OT DIIS 0.80E-01 17.3 0.00000042 -72.4496400034 -6.82E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0471784881 0.9528215119
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -175.3293035202 -174.3764730282
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000089801
Total charge density (r-space): -0.0000089801
Total Rho_soft + Rho0_soft (g-space): -0.0000092215
Overlap energy of the core charge distribution: 0.00000631355175
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.18251654998649
Hartree energy: 122.75841778894963
Exchange-correlation energy: -27.40910654526801
GAPW| Exc from hard and soft atomic rho1: -0.70904597406415
GAPW| local Eh = 1 center integrals: -51.33646409757768
Total energy: -72.44964000335621
outer SCF iter = 1 RMS gradient = 0.42E-06 energy = -72.4496400034
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000039898
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.449640003606063
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 529
TIME [fs] = 264.500000
CONSERVED QUANTITY [hartree] = -0.723977050586E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 105.69 106.76
ENERGY DRIFT PER ATOM [K] = 0.166669371855E+01 0.131735769906E+01
POTENTIAL ENERGY[hartree] = -0.724496400036E+02 -0.724469473136E+02
KINETIC ENERGY [hartree] = 0.501363577426E-01 0.479622891412E-01
TEMPERATURE [K] = 239.876 229.474
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000039903
1 OT DIIS 0.80E-01 14.0 0.00004154 -72.4522367536 -7.25E+01
Decoupling Energy: 0.0000040005
2 OT DIIS 0.80E-01 17.4 0.00002580 -72.4522379370 -1.18E-06
Decoupling Energy: 0.0000040092
3 OT DIIS 0.80E-01 17.4 0.00000870 -72.4522387285 -7.92E-07
Decoupling Energy: 0.0000040071
4 OT DIIS 0.80E-01 17.5 0.00000169 -72.4522388308 -1.02E-07
Decoupling Energy: 0.0000040073
5 OT DIIS 0.80E-01 17.3 0.00000034 -72.4522388354 -4.63E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0460813237 0.9539186763
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -175.5814599419 -174.6275322850
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000089806
Total charge density (r-space): -0.0000089806
Total Rho_soft + Rho0_soft (g-space): -0.0000092224
Overlap energy of the core charge distribution: 0.00000612321315
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.21050854804451
Hartree energy: 122.73406136789177
Exchange-correlation energy: -27.41796029117914
GAPW| Exc from hard and soft atomic rho1: -0.70990880697774
GAPW| local Eh = 1 center integrals: -51.33298173745952
Total energy: -72.45223883540119
outer SCF iter = 1 RMS gradient = 0.34E-06 energy = -72.4522388354
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000040074
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.452238835566234
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 530
TIME [fs] = 265.000000
CONSERVED QUANTITY [hartree] = -0.723977678618E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 104.87 106.76
ENERGY DRIFT PER ATOM [K] = 0.122599005592E+01 0.131718530728E+01
POTENTIAL ENERGY[hartree] = -0.724522388356E+02 -0.724469572976E+02
KINETIC ENERGY [hartree] = 0.526709831485E-01 0.479711734695E-01
TEMPERATURE [K] = 252.002 229.516
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000039931
1 OT DIIS 0.80E-01 14.4 0.00003596 -72.4546918515 -7.25E+01
Decoupling Energy: 0.0000040022
2 OT DIIS 0.80E-01 17.6 0.00002218 -72.4546927358 -8.84E-07
Decoupling Energy: 0.0000040099
3 OT DIIS 0.80E-01 17.4 0.00000751 -72.4546933154 -5.80E-07
Decoupling Energy: 0.0000040081
4 OT DIIS 0.80E-01 17.8 0.00000135 -72.4546933914 -7.59E-08
Decoupling Energy: 0.0000040082
5 OT DIIS 0.80E-01 17.8 0.00000026 -72.4546933944 -3.04E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0432965193 0.9567034807
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -176.1935389665 -175.2368265396
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000089462
Total charge density (r-space): -0.0000089462
Total Rho_soft + Rho0_soft (g-space): -0.0000091870
Overlap energy of the core charge distribution: 0.00000627445315
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.28398167813791
Hartree energy: 122.67387692441361
Exchange-correlation energy: -27.44011767736197
GAPW| Exc from hard and soft atomic rho1: -0.71219198501846
GAPW| local Eh = 1 center integrals: -51.32428457008814
Total energy: -72.45469339439813
outer SCF iter = 1 RMS gradient = 0.26E-06 energy = -72.4546933944
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000040083
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.454693394492111
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 531
TIME [fs] = 265.500000
CONSERVED QUANTITY [hartree] = -0.723978305944E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 105.78 106.76
ENERGY DRIFT PER ATOM [K] = 0.785782357349E+00 0.131618454843E+01
POTENTIAL ENERGY[hartree] = -0.724546933945E+02 -0.724469718665E+02
KINETIC ENERGY [hartree] = 0.550613429838E-01 0.479845259545E-01
TEMPERATURE [K] = 263.439 229.580
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000039636
1 OT DIIS 0.80E-01 13.8 0.00003081 -72.4560206457 -7.25E+01
Decoupling Energy: 0.0000039708
2 OT DIIS 0.80E-01 17.3 0.00001939 -72.4560213005 -6.55E-07
Decoupling Energy: 0.0000039772
3 OT DIIS 0.80E-01 17.0 0.00000642 -72.4560217566 -4.56E-07
Decoupling Energy: 0.0000039756
4 OT DIIS 0.80E-01 17.7 0.00000127 -72.4560218124 -5.58E-08
Decoupling Energy: 0.0000039757
5 OT DIIS 0.80E-01 17.2 0.00000023 -72.4560218151 -2.68E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0389594115 0.9610405885
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -177.1335897618 -176.1725403013
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000088720
Total charge density (r-space): -0.0000088720
Total Rho_soft + Rho0_soft (g-space): -0.0000091121
Overlap energy of the core charge distribution: 0.00000686042340
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.39990950804297
Hartree energy: 122.58106682028865
Exchange-correlation energy: -27.47444855824824
GAPW| Exc from hard and soft atomic rho1: -0.71579898130904
GAPW| local Eh = 1 center integrals: -51.31079342536339
Total energy: -72.45602181509989
outer SCF iter = 1 RMS gradient = 0.23E-06 energy = -72.4560218151
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000039757
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.456021815176342
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 532
TIME [fs] = 266.000000
CONSERVED QUANTITY [hartree] = -0.723978742373E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 104.65 106.75
ENERGY DRIFT PER ATOM [K] = 0.479530509665E+00 0.131461189046E+01
POTENTIAL ENERGY[hartree] = -0.724560218152E+02 -0.724469888777E+02
KINETIC ENERGY [hartree] = 0.563446073055E-01 0.480002403931E-01
TEMPERATURE [K] = 269.579 229.655
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000039382
1 OT DIIS 0.80E-01 14.0 0.00002859 -72.4555528430 -7.25E+01
Decoupling Energy: 0.0000039429
2 OT DIIS 0.80E-01 17.8 0.00001895 -72.4555534203 -5.77E-07
Decoupling Energy: 0.0000039479
3 OT DIIS 0.80E-01 17.6 0.00000556 -72.4555538936 -4.73E-07
Decoupling Energy: 0.0000039464
4 OT DIIS 0.80E-01 17.5 0.00000146 -72.4555539357 -4.21E-08
Decoupling Energy: 0.0000039465
5 OT DIIS 0.80E-01 17.2 0.00000028 -72.4555539391 -3.42E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0333645975 0.9666354025
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -178.3373431933 -177.3706990332
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000087576
Total charge density (r-space): -0.0000087576
Total Rho_soft + Rho0_soft (g-space): -0.0000089984
Overlap energy of the core charge distribution: 0.00000792427231
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.55082453407154
Hartree energy: 122.46209736013341
Exchange-correlation energy: -27.51860848835974
GAPW| Exc from hard and soft atomic rho1: -0.72049477095789
GAPW| local Eh = 1 center integrals: -51.29341645930103
Total energy: -72.45555393907560
outer SCF iter = 1 RMS gradient = 0.28E-06 energy = -72.4555539391
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000039465
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.455553939183361
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 533
TIME [fs] = 266.500000
CONSERVED QUANTITY [hartree] = -0.723978832402E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 104.18 106.75
ENERGY DRIFT PER ATOM [K] = 0.416355351219E+00 0.131292660615E+01
POTENTIAL ENERGY[hartree] = -0.724555539392E+02 -0.724470049472E+02
KINETIC ENERGY [hartree] = 0.558662066852E-01 0.480149983036E-01
TEMPERATURE [K] = 267.290 229.726
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000038933
1 OT DIIS 0.80E-01 13.9 0.00003174 -72.4531726529 -7.25E+01
Decoupling Energy: 0.0000038951
2 OT DIIS 0.80E-01 17.6 0.00002171 -72.4531733756 -7.23E-07
Decoupling Energy: 0.0000038976
3 OT DIIS 0.80E-01 17.6 0.00000539 -72.4531740333 -6.58E-07
Decoupling Energy: 0.0000038972
4 OT DIIS 0.80E-01 17.4 0.00000175 -72.4531740723 -3.90E-08
Decoupling Energy: 0.0000038972
5 OT DIIS 0.80E-01 17.2 0.00000035 -72.4531740771 -4.78E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0269608391 0.9730391609
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -179.7096206339 -178.7365728633
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000086097
Total charge density (r-space): -0.0000086097
Total Rho_soft + Rho0_soft (g-space): -0.0000088495
Overlap energy of the core charge distribution: 0.00000943959545
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.72480109074171
Hartree energy: 122.32651006531010
Exchange-correlation energy: -27.56909034529216
GAPW| Exc from hard and soft atomic rho1: -0.72590585725604
GAPW| local Eh = 1 center integrals: -51.27353443122847
Total energy: -72.45317407706364
outer SCF iter = 1 RMS gradient = 0.35E-06 energy = -72.4531740771
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000038972
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.453174077284430
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 534
TIME [fs] = 267.000000
CONSERVED QUANTITY [hartree] = -0.723978503664E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 104.91 106.75
ENERGY DRIFT PER ATOM [K] = 0.647037759121E+00 0.131167962329E+01
POTENTIAL ENERGY[hartree] = -0.724531740773E+02 -0.724470164999E+02
KINETIC ENERGY [hartree] = 0.535177379255E-01 0.480253030595E-01
TEMPERATURE [K] = 256.054 229.775
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000038524
1 OT DIIS 0.80E-01 14.4 0.00003940 -72.4494239348 -7.24E+01
Decoupling Energy: 0.0000038510
2 OT DIIS 0.80E-01 17.3 0.00002666 -72.4494250426 -1.11E-06
Decoupling Energy: 0.0000038504
3 OT DIIS 0.80E-01 16.9 0.00000699 -72.4494260155 -9.73E-07
Decoupling Energy: 0.0000038519
4 OT DIIS 0.80E-01 17.6 0.00000217 -72.4494260816 -6.60E-08
Decoupling Energy: 0.0000038516
5 OT DIIS 0.80E-01 17.4 0.00000043 -72.4494260888 -7.26E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0203158617 0.9796841383
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -181.1313225859 -180.1516300050
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000084426
Total charge density (r-space): -0.0000084426
Total Rho_soft + Rho0_soft (g-space): -0.0000086839
Overlap energy of the core charge distribution: 0.00001127809090
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.90628731754211
Hartree energy: 122.18616981884297
Exchange-correlation energy: -27.62148147881771
GAPW| Exc from hard and soft atomic rho1: -0.73154756125887
GAPW| local Eh = 1 center integrals: -51.25290142428234
Total energy: -72.44942608881718
outer SCF iter = 1 RMS gradient = 0.43E-06 energy = -72.4494260888
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000038517
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.449426089088973
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 535
TIME [fs] = 267.500000
CONSERVED QUANTITY [hartree] = -0.723977815486E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 104.84 106.74
ENERGY DRIFT PER ATOM [K] = 0.112994718034E+01 0.131133993648E+01
POTENTIAL ENERGY[hartree] = -0.724494260891E+02 -0.724470210038E+02
KINETIC ENERGY [hartree] = 0.498371720630E-01 0.480286897305E-01
TEMPERATURE [K] = 238.444 229.792
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000037611
1 OT DIIS 0.80E-01 13.8 0.00004825 -72.4454048330 -7.24E+01
Decoupling Energy: 0.0000037568
2 OT DIIS 0.80E-01 18.2 0.00003191 -72.4454064775 -1.64E-06
Decoupling Energy: 0.0000037536
3 OT DIIS 0.80E-01 17.8 0.00000915 -72.4454078158 -1.34E-06
Decoupling Energy: 0.0000037564
4 OT DIIS 0.80E-01 17.1 0.00000254 -72.4454079300 -1.14E-07
Decoupling Energy: 0.0000037560
5 OT DIIS 0.80E-01 17.3 0.00000051 -72.4454079401 -1.01E-08
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0140566379 0.9859433621
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -182.4720047351 -181.4860530952
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000082778
Total charge density (r-space): -0.0000082778
Total Rho_soft + Rho0_soft (g-space): -0.0000085193
Overlap energy of the core charge distribution: 0.00001318325397
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.07779822471987
Hartree energy: 122.05400326936004
Exchange-correlation energy: -27.67092317112047
GAPW| Exc from hard and soft atomic rho1: -0.73687559125679
GAPW| local Eh = 1 center integrals: -51.23345981615144
Total energy: -72.44540794012906
outer SCF iter = 1 RMS gradient = 0.51E-06 energy = -72.4454079401
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000037561
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.445407940503770
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 536
TIME [fs] = 268.000000
CONSERVED QUANTITY [hartree] = -0.723976982333E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 105.85 106.74
ENERGY DRIFT PER ATOM [K] = 0.171458814778E+01 0.131209226523E+01
POTENTIAL ENERGY[hartree] = -0.724454079405E+02 -0.724470179943E+02
KINETIC ENERGY [hartree] = 0.459010507234E-01 0.480247202548E-01
TEMPERATURE [K] = 219.612 229.773
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000037057
1 OT DIIS 0.80E-01 13.9 0.00005521 -72.4424261284 -7.24E+01
Decoupling Energy: 0.0000036990
2 OT DIIS 0.80E-01 17.2 0.00003577 -72.4424282616 -2.13E-06
Decoupling Energy: 0.0000036937
3 OT DIIS 0.80E-01 18.0 0.00001080 -72.4424298858 -1.62E-06
Decoupling Energy: 0.0000036972
4 OT DIIS 0.80E-01 17.6 0.00000273 -72.4424300448 -1.59E-07
Decoupling Energy: 0.0000036968
5 OT DIIS 0.80E-01 17.9 0.00000055 -72.4424300566 -1.18E-08
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0087895635 0.9912104365
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -183.6060275933 -182.6148090174
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000081394
Total charge density (r-space): -0.0000081394
Total Rho_soft + Rho0_soft (g-space): -0.0000083798
Overlap energy of the core charge distribution: 0.00001480040546
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.22226352690740
Hartree energy: 121.94242258485815
Exchange-correlation energy: -27.71271346376230
GAPW| Exc from hard and soft atomic rho1: -0.74135861884889
GAPW| local Eh = 1 center integrals: -51.21709484717614
Total energy: -72.44243005655055
outer SCF iter = 1 RMS gradient = 0.55E-06 energy = -72.4424300566
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000036969
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.442430056983639
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 537
TIME [fs] = 268.500000
CONSERVED QUANTITY [hartree] = -0.723976320965E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 105.77 106.74
ENERGY DRIFT PER ATOM [K] = 0.217868420820E+01 0.131370603049E+01
POTENTIAL ENERGY[hartree] = -0.724424300570E+02 -0.724470094507E+02
KINETIC ENERGY [hartree] = 0.429881138165E-01 0.480153410994E-01
TEMPERATURE [K] = 205.675 229.728
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000036545
1 OT DIIS 0.80E-01 14.0 0.00005820 -72.4415195896 -7.24E+01
Decoupling Energy: 0.0000036462
2 OT DIIS 0.80E-01 17.4 0.00003705 -72.4415219420 -2.35E-06
Decoupling Energy: 0.0000036395
3 OT DIIS 0.80E-01 17.3 0.00001153 -72.4415236368 -1.69E-06
Decoupling Energy: 0.0000036432
4 OT DIIS 0.80E-01 17.5 0.00000268 -72.4415238174 -1.81E-07
Decoupling Energy: 0.0000036428
5 OT DIIS 0.80E-01 17.6 0.00000055 -72.4415238288 -1.14E-08
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0050137531 0.9949862469
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -184.4290059765 -183.4340116815
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000080481
Total charge density (r-space): -0.0000080481
Total Rho_soft + Rho0_soft (g-space): -0.0000082894
Overlap energy of the core charge distribution: 0.00001579170594
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.32561684261751
Hartree energy: 121.86168062817549
Exchange-correlation energy: -27.74295094343937
GAPW| Exc from hard and soft atomic rho1: -0.74455910632321
GAPW| local Eh = 1 center integrals: -51.20536300255472
Total energy: -72.44152382875258
outer SCF iter = 1 RMS gradient = 0.55E-06 energy = -72.4415238288
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000036429
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.441523829177981
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 538
TIME [fs] = 269.000000
CONSERVED QUANTITY [hartree] = -0.723976120089E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 104.69 106.73
ENERGY DRIFT PER ATOM [K] = 0.231964364325E+01 0.131557580300E+01
POTENTIAL ENERGY[hartree] = -0.724415238292E+02 -0.724469992544E+02
KINETIC ENERGY [hartree] = 0.421008407967E-01 0.480043476044E-01
TEMPERATURE [K] = 201.430 229.675
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000036046
1 OT DIIS 0.80E-01 14.3 0.00005640 -72.4429993167 -7.24E+01
Decoupling Energy: 0.0000035955
2 OT DIIS 0.80E-01 17.1 0.00003533 -72.4430015097 -2.19E-06
Decoupling Energy: 0.0000035881
3 OT DIIS 0.80E-01 17.8 0.00001128 -72.4430030141 -1.50E-06
Decoupling Energy: 0.0000035916
4 OT DIIS 0.80E-01 17.5 0.00000243 -72.4430031864 -1.72E-07
Decoupling Energy: 0.0000035911
5 OT DIIS 0.80E-01 17.5 0.00000051 -72.4430031958 -9.35E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0030506792 0.9969493208
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -184.8708592711 -183.8739019356
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000080148
Total charge density (r-space): -0.0000080148
Total Rho_soft + Rho0_soft (g-space): -0.0000082557
Overlap energy of the core charge distribution: 0.00001598735111
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.37890700975078
Hartree energy: 121.81856554108688
Exchange-correlation energy: -27.75905838928168
GAPW| Exc from hard and soft atomic rho1: -0.74619977523648
GAPW| local Eh = 1 center integrals: -51.19926953048714
Total energy: -72.44300319575079
outer SCF iter = 1 RMS gradient = 0.51E-06 energy = -72.4430031958
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000035912
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.443003196141476
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 539
TIME [fs] = 269.500000
CONSERVED QUANTITY [hartree] = -0.723976485899E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 104.64 106.73
ENERGY DRIFT PER ATOM [K] = 0.206294639592E+01 0.131696239038E+01
POTENTIAL ENERGY[hartree] = -0.724430031961E+02 -0.724469918405E+02
KINETIC ENERGY [hartree] = 0.435424931953E-01 0.479960695814E-01
TEMPERATURE [K] = 208.328 229.635
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000035738
1 OT DIIS 0.80E-01 13.9 0.00005028 -72.4463038119 -7.24E+01
Decoupling Energy: 0.0000035647
2 OT DIIS 0.80E-01 17.4 0.00003107 -72.4463055444 -1.73E-06
Decoupling Energy: 0.0000035574
3 OT DIIS 0.80E-01 18.4 0.00001017 -72.4463066849 -1.14E-06
Decoupling Energy: 0.0000035603
4 OT DIIS 0.80E-01 18.2 0.00000206 -72.4463068250 -1.40E-07
Decoupling Energy: 0.0000035597
5 OT DIIS 0.80E-01 17.4 0.00000044 -72.4463068317 -6.71E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0030100136 0.9969899864
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -184.9027901133 -183.9057920892
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000080377
Total charge density (r-space): -0.0000080377
Total Rho_soft + Rho0_soft (g-space): -0.0000082786
Overlap energy of the core charge distribution: 0.00001546595676
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.37930311079954
Hartree energy: 121.81574202922489
Exchange-correlation energy: -27.76004996120712
GAPW| Exc from hard and soft atomic rho1: -0.74619523029024
GAPW| local Eh = 1 center integrals: -51.19915820721577
Total energy: -72.44630683166618
outer SCF iter = 1 RMS gradient = 0.44E-06 energy = -72.4463068317
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000035598
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.446306831953379
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 540
TIME [fs] = 270.000000
CONSERVED QUANTITY [hartree] = -0.723977272041E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 106.36 106.73
ENERGY DRIFT PER ATOM [K] = 0.151129411569E+01 0.131732226394E+01
POTENTIAL ENERGY[hartree] = -0.724463068320E+02 -0.724469905720E+02
KINETIC ENERGY [hartree] = 0.467663262462E-01 0.479937922789E-01
TEMPERATURE [K] = 223.752 229.625
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000035725
1 OT DIIS 0.80E-01 14.3 0.00004196 -72.4502203286 -7.25E+01
Decoupling Energy: 0.0000035643
2 OT DIIS 0.80E-01 17.1 0.00002572 -72.4502215308 -1.20E-06
Decoupling Energy: 0.0000035576
3 OT DIIS 0.80E-01 17.4 0.00000865 -72.4502223043 -7.73E-07
Decoupling Energy: 0.0000035597
4 OT DIIS 0.80E-01 17.8 0.00000171 -72.4502224064 -1.02E-07
Decoupling Energy: 0.0000035592
5 OT DIIS 0.80E-01 17.5 0.00000036 -72.4502224110 -4.57E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0047991554 0.9952008446
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -184.5371944077 -183.5419854583
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000081048
Total charge density (r-space): -0.0000081048
Total Rho_soft + Rho0_soft (g-space): -0.0000083443
Overlap energy of the core charge distribution: 0.00001449793534
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.32976127327537
Hartree energy: 121.85183713481169
Exchange-correlation energy: -27.74649141425260
GAPW| Exc from hard and soft atomic rho1: -0.74464075465055
GAPW| local Eh = 1 center integrals: -51.20473910913901
Total energy: -72.45022241095400
outer SCF iter = 1 RMS gradient = 0.36E-06 energy = -72.4502224110
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000035592
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.450222411147806
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 541
TIME [fs] = 270.500000
CONSERVED QUANTITY [hartree] = -0.723978148956E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 104.78 106.73
ENERGY DRIFT PER ATOM [K] = 0.895943780112E+00 0.131654337580E+01
POTENTIAL ENERGY[hartree] = -0.724502224111E+02 -0.724469965458E+02
KINETIC ENERGY [hartree] = 0.505929383825E-01 0.479985966155E-01
TEMPERATURE [K] = 242.060 229.648
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000035554
1 OT DIIS 0.80E-01 14.3 0.00003482 -72.4533875775 -7.25E+01
Decoupling Energy: 0.0000035487
2 OT DIIS 0.80E-01 17.8 0.00002166 -72.4533884104 -8.33E-07
Decoupling Energy: 0.0000035431
3 OT DIIS 0.80E-01 17.6 0.00000735 -72.4533889704 -5.60E-07
Decoupling Energy: 0.0000035448
4 OT DIIS 0.80E-01 17.1 0.00000155 -72.4533890453 -7.49E-08
Decoupling Energy: 0.0000035442
5 OT DIIS 0.80E-01 17.7 0.00000032 -72.4533890490 -3.74E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0081682153 0.9918317847
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -183.8213142261 -182.8294742424
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000081991
Total charge density (r-space): -0.0000081991
Total Rho_soft + Rho0_soft (g-space): -0.0000084384
Overlap energy of the core charge distribution: 0.00001339336051
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.23761079744845
Hartree energy: 121.92215162076477
Exchange-correlation energy: -27.72020406588830
GAPW| Exc from hard and soft atomic rho1: -0.74176679649963
GAPW| local Eh = 1 center integrals: -51.21522995929195
Total energy: -72.45338904904040
outer SCF iter = 1 RMS gradient = 0.32E-06 energy = -72.4533890490
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000035442
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.453389049189312
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 542
TIME [fs] = 271.000000
CONSERVED QUANTITY [hartree] = -0.723978770481E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 105.01 106.72
ENERGY DRIFT PER ATOM [K] = 0.459806617186E+00 0.131496268067E+01
POTENTIAL ENERGY[hartree] = -0.724533890492E+02 -0.724470083401E+02
KINETIC ENERGY [hartree] = 0.536960624253E-01 0.480091085450E-01
TEMPERATURE [K] = 256.907 229.698
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000035896
1 OT DIIS 0.80E-01 14.1 0.00003250 -72.4548278552 -7.25E+01
Decoupling Energy: 0.0000035848
2 OT DIIS 0.80E-01 17.3 0.00002114 -72.4548285954 -7.40E-07
Decoupling Energy: 0.0000035804
3 OT DIIS 0.80E-01 17.1 0.00000659 -72.4548291668 -5.71E-07
Decoupling Energy: 0.0000035819
4 OT DIIS 0.80E-01 18.0 0.00000165 -72.4548292269 -6.01E-08
Decoupling Energy: 0.0000035813
5 OT DIIS 0.80E-01 17.9 0.00000033 -72.4548292311 -4.17E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0127696612 0.9872303388
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -182.8270797312 -181.8398410872
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000083053
Total charge density (r-space): -0.0000083053
Total Rho_soft + Rho0_soft (g-space): -0.0000085462
Overlap energy of the core charge distribution: 0.00001236091410
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.11270539094757
Hartree energy: 122.01968857356388
Exchange-correlation energy: -27.68384584693514
GAPW| Exc from hard and soft atomic rho1: -0.73788051963174
GAPW| local Eh = 1 center integrals: -51.22954515102611
Total energy: -72.45482923110168
outer SCF iter = 1 RMS gradient = 0.33E-06 energy = -72.4548292311
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000035814
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.454829231267027
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 543
TIME [fs] = 271.500000
CONSERVED QUANTITY [hartree] = -0.723978931039E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 105.11 106.72
ENERGY DRIFT PER ATOM [K] = 0.347139856588E+00 0.131318031820E+01
POTENTIAL ENERGY[hartree] = -0.724548292313E+02 -0.724470227432E+02
KINETIC ENERGY [hartree] = 0.551187717936E-01 0.480222018475E-01
TEMPERATURE [K] = 263.714 229.761
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000036201
1 OT DIIS 0.80E-01 13.9 0.00003534 -72.4542689118 -7.25E+01
Decoupling Energy: 0.0000036176
2 OT DIIS 0.80E-01 16.8 0.00002380 -72.4542698014 -8.90E-07
Decoupling Energy: 0.0000036152
3 OT DIIS 0.80E-01 17.1 0.00000621 -72.4542705695 -7.68E-07
Decoupling Energy: 0.0000036163
4 OT DIIS 0.80E-01 17.6 0.00000188 -72.4542706212 -5.16E-08
Decoupling Energy: 0.0000036158
5 OT DIIS 0.80E-01 17.2 0.00000038 -72.4542706265 -5.37E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0182125561 0.9817874439
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -181.6403789220 -180.6585830644
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000084136
Total charge density (r-space): -0.0000084136
Total Rho_soft + Rho0_soft (g-space): -0.0000086536
Overlap energy of the core charge distribution: 0.00001145731094
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.96580924467003
Hartree energy: 122.13616789793494
Exchange-correlation energy: -27.64051530248904
GAPW| Exc from hard and soft atomic rho1: -0.73331513717918
GAPW| local Eh = 1 center integrals: -51.24646474785195
Total energy: -72.45427062653849
outer SCF iter = 1 RMS gradient = 0.38E-06 energy = -72.4542706265
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000036159
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.454270626764838
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 544
TIME [fs] = 272.000000
CONSERVED QUANTITY [hartree] = -0.723978633255E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 103.37 106.71
ENERGY DRIFT PER ATOM [K] = 0.556101191582E+00 0.131178862863E+01
POTENTIAL ENERGY[hartree] = -0.724542706268E+02 -0.724470360665E+02
KINETIC ENERGY [hartree] = 0.545885202215E-01 0.480342722857E-01
TEMPERATURE [K] = 261.177 229.818
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000037151
1 OT DIIS 0.80E-01 14.3 0.00004025 -72.4521513779 -7.25E+01
Decoupling Energy: 0.0000037150
2 OT DIIS 0.80E-01 17.2 0.00002736 -72.4521525372 -1.16E-06
Decoupling Energy: 0.0000037152
3 OT DIIS 0.80E-01 17.3 0.00000657 -72.4521535692 -1.03E-06
Decoupling Energy: 0.0000037153
4 OT DIIS 0.80E-01 17.1 0.00000215 -72.4521536260 -5.68E-08
Decoupling Energy: 0.0000037150
5 OT DIIS 0.80E-01 17.5 0.00000045 -72.4521536330 -6.98E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0240973829 0.9759026171
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -180.3523307653 -179.3764196281
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000085201
Total charge density (r-space): -0.0000085201
Total Rho_soft + Rho0_soft (g-space): -0.0000087622
Overlap energy of the core charge distribution: 0.00001063147486
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.80761081345102
Hartree energy: 122.26279944535426
Exchange-correlation energy: -27.59346643334430
GAPW| Exc from hard and soft atomic rho1: -0.72840044044145
GAPW| local Eh = 1 center integrals: -51.26474361053009
Total energy: -72.45215363296994
outer SCF iter = 1 RMS gradient = 0.45E-06 energy = -72.4521536330
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000037150
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.452153633260679
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 545
TIME [fs] = 272.500000
CONSERVED QUANTITY [hartree] = -0.723978042044E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 104.23 106.71
ENERGY DRIFT PER ATOM [K] = 0.970966519774E+00 0.131116326696E+01
POTENTIAL ENERGY[hartree] = -0.724521536333E+02 -0.724470454566E+02
KINETIC ENERGY [hartree] = 0.525292592278E-01 0.480425199682E-01
TEMPERATURE [K] = 251.324 229.858
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000037726
1 OT DIIS 0.80E-01 13.9 0.00004465 -72.4493819198 -7.24E+01
Decoupling Energy: 0.0000037751
2 OT DIIS 0.80E-01 17.3 0.00003026 -72.4493833443 -1.42E-06
Decoupling Energy: 0.0000037780
3 OT DIIS 0.80E-01 17.6 0.00000746 -72.4493845988 -1.25E-06
Decoupling Energy: 0.0000037771
4 OT DIIS 0.80E-01 17.3 0.00000241 -72.4493846721 -7.33E-08
Decoupling Energy: 0.0000037771
5 OT DIIS 0.80E-01 17.4 0.00000050 -72.4493846809 -8.84E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0300300430 0.9699699570
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -179.0538531922 -178.0838746113
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000086238
Total charge density (r-space): -0.0000086238
Total Rho_soft + Rho0_soft (g-space): -0.0000088654
Overlap energy of the core charge distribution: 0.00000980898538
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.64839991324772
Hartree energy: 122.39073754849989
Exchange-correlation energy: -27.54595618314054
GAPW| Exc from hard and soft atomic rho1: -0.72345463986474
GAPW| local Eh = 1 center integrals: -51.28315708973989
Total energy: -72.44938468094641
outer SCF iter = 1 RMS gradient = 0.50E-06 energy = -72.4493846809
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000037771
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.449384681305688
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 546
TIME [fs] = 273.000000
CONSERVED QUANTITY [hartree] = -0.723977386640E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 104.78 106.71
ENERGY DRIFT PER ATOM [K] = 0.143087771247E+01 0.131138252419E+01
POTENTIAL ENERGY[hartree] = -0.724493846813E+02 -0.724470497409E+02
KINETIC ENERGY [hartree] = 0.498245247705E-01 0.480457837132E-01
TEMPERATURE [K] = 238.384 229.873
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000038139
1 OT DIIS 0.80E-01 13.8 0.00004761 -72.4469802251 -7.24E+01
Decoupling Energy: 0.0000038187
2 OT DIIS 0.80E-01 17.5 0.00003195 -72.4469818366 -1.61E-06
Decoupling Energy: 0.0000038241
3 OT DIIS 0.80E-01 17.3 0.00000847 -72.4469832109 -1.37E-06
Decoupling Energy: 0.0000038224
4 OT DIIS 0.80E-01 17.0 0.00000257 -72.4469833064 -9.55E-08
Decoupling Energy: 0.0000038226
5 OT DIIS 0.80E-01 17.8 0.00000053 -72.4469833165 -1.01E-08
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0356244769 0.9643755231
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -177.8329361466 -176.8685518994
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000087241
Total charge density (r-space): -0.0000087241
Total Rho_soft + Rho0_soft (g-space): -0.0000089633
Overlap energy of the core charge distribution: 0.00000895226104
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.49813469575637
Hartree energy: 122.51130738462734
Exchange-correlation energy: -27.50117437815614
GAPW| Exc from hard and soft atomic rho1: -0.71878740752394
GAPW| local Eh = 1 center integrals: -51.30050852456176
Total energy: -72.44698331653129
outer SCF iter = 1 RMS gradient = 0.53E-06 energy = -72.4469833165
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000038226
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.446983316934990
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 547
TIME [fs] = 273.500000
CONSERVED QUANTITY [hartree] = -0.723976867269E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 104.57 106.70
ENERGY DRIFT PER ATOM [K] = 0.179533114040E+01 0.131226725657E+01
POTENTIAL ENERGY[hartree] = -0.724469833169E+02 -0.724470496194E+02
KINETIC ENERGY [hartree] = 0.474738445861E-01 0.480447381207E-01
TEMPERATURE [K] = 227.137 229.868
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000039019
1 OT DIIS 0.80E-01 14.5 0.00004897 -72.4457607671 -7.24E+01
Decoupling Energy: 0.0000039090
2 OT DIIS 0.80E-01 17.8 0.00003235 -72.4457624589 -1.69E-06
Decoupling Energy: 0.0000039162
3 OT DIIS 0.80E-01 17.6 0.00000933 -72.4457638299 -1.37E-06
Decoupling Energy: 0.0000039141
4 OT DIIS 0.80E-01 18.2 0.00000258 -72.4457639474 -1.17E-07
Decoupling Energy: 0.0000039143
5 OT DIIS 0.80E-01 17.8 0.00000053 -72.4457639576 -1.02E-08
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0405048807 0.9594951193
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -176.7730382170 -175.8135342795
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000088182
Total charge density (r-space): -0.0000088182
Total Rho_soft + Rho0_soft (g-space): -0.0000090586
Overlap energy of the core charge distribution: 0.00000807238804
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.36653828827392
Hartree energy: 122.61618211613653
Exchange-correlation energy: -27.46218881669676
GAPW| Exc from hard and soft atomic rho1: -0.71470272665208
GAPW| local Eh = 1 center integrals: -51.31563685216499
Total energy: -72.44576395764958
outer SCF iter = 1 RMS gradient = 0.53E-06 energy = -72.4457639576
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000039143
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.445763958052780
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 548
TIME [fs] = 274.000000
CONSERVED QUANTITY [hartree] = -0.723976610285E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 106.97 106.70
ENERGY DRIFT PER ATOM [K] = 0.197566250583E+01 0.131347783185E+01
POTENTIAL ENERGY[hartree] = -0.724457639581E+02 -0.724470472733E+02
KINETIC ENERGY [hartree] = 0.462789823264E-01 0.480415159386E-01
TEMPERATURE [K] = 221.420 229.853
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000039292
1 OT DIIS 0.80E-01 14.0 0.00004861 -72.4461264596 -7.24E+01
Decoupling Energy: 0.0000039381
2 OT DIIS 0.80E-01 17.5 0.00003150 -72.4461281115 -1.65E-06
Decoupling Energy: 0.0000039466
3 OT DIIS 0.80E-01 18.1 0.00000981 -72.4461293704 -1.26E-06
Decoupling Energy: 0.0000039444
4 OT DIIS 0.80E-01 18.4 0.00000243 -72.4461295013 -1.31E-07
Decoupling Energy: 0.0000039446
5 OT DIIS 0.80E-01 17.7 0.00000050 -72.4461295106 -9.25E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0443155481 0.9556844519
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -175.9507034714 -174.9950101188
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000089007
Total charge density (r-space): -0.0000089007
Total Rho_soft + Rho0_soft (g-space): -0.0000091417
Overlap energy of the core charge distribution: 0.00000722089399
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.26296079204791
Hartree energy: 122.69765636217342
Exchange-correlation energy: -27.43184877095899
GAPW| Exc from hard and soft atomic rho1: -0.71149366982597
GAPW| local Eh = 1 center integrals: -51.32744740595936
Total energy: -72.44612951056324
outer SCF iter = 1 RMS gradient = 0.50E-06 energy = -72.4461295106
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000039447
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.446129510933659
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 549
TIME [fs] = 274.500000
CONSERVED QUANTITY [hartree] = -0.723976658658E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 106.65 106.70
ENERGY DRIFT PER ATOM [K] = 0.194171810054E+01 0.131462216749E+01
POTENTIAL ENERGY[hartree] = -0.724461295109E+02 -0.724470456016E+02
KINETIC ENERGY [hartree] = 0.466385126050E-01 0.480389603769E-01
TEMPERATURE [K] = 223.140 229.841
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000040171
1 OT DIIS 0.80E-01 14.2 0.00004671 -72.4479975194 -7.24E+01
Decoupling Energy: 0.0000040275
2 OT DIIS 0.80E-01 17.7 0.00002956 -72.4479990285 -1.51E-06
Decoupling Energy: 0.0000040367
3 OT DIIS 0.80E-01 17.8 0.00000975 -72.4480000971 -1.07E-06
Decoupling Energy: 0.0000040345
4 OT DIIS 0.80E-01 18.4 0.00000213 -72.4480002266 -1.29E-07
Decoupling Energy: 0.0000040347
5 OT DIIS 0.80E-01 17.4 0.00000043 -72.4480002338 -7.22E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0467418590 0.9532581410
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -175.4313191270 -174.4780520219
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000089641
Total charge density (r-space): -0.0000089641
Total Rho_soft + Rho0_soft (g-space): -0.0000092075
Overlap energy of the core charge distribution: 0.00000648827368
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.19588091251893
Hartree energy: 122.74909732648194
Exchange-correlation energy: -27.41261839215694
GAPW| Exc from hard and soft atomic rho1: -0.70942593006382
GAPW| local Eh = 1 center integrals: -51.33497659992521
Total energy: -72.44800023380564
outer SCF iter = 1 RMS gradient = 0.43E-06 energy = -72.4480002338
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000040348
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.448000234070264
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 550
TIME [fs] = 275.000000
CONSERVED QUANTITY [hartree] = -0.723976971676E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 106.46 106.70
ENERGY DRIFT PER ATOM [K] = 0.172206681083E+01 0.131536297593E+01
POTENTIAL ENERGY[hartree] = -0.724480002341E+02 -0.724470473373E+02
KINETIC ENERGY [hartree] = 0.484767264291E-01 0.480397563152E-01
TEMPERATURE [K] = 231.935 229.845
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000040333
1 OT DIIS 0.80E-01 13.8 0.00004368 -72.4508721909 -7.25E+01
Decoupling Energy: 0.0000040442
2 OT DIIS 0.80E-01 17.9 0.00002696 -72.4508734960 -1.31E-06
Decoupling Energy: 0.0000040534
3 OT DIIS 0.80E-01 17.3 0.00000921 -72.4508743533 -8.57E-07
Decoupling Energy: 0.0000040514
4 OT DIIS 0.80E-01 17.7 0.00000174 -72.4508744679 -1.15E-07
Decoupling Energy: 0.0000040516
5 OT DIIS 0.80E-01 18.4 0.00000035 -72.4508744728 -4.91E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0475415069 0.9524584931
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -175.2634034168 -174.3109359235
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000090002
Total charge density (r-space): -0.0000090002
Total Rho_soft + Rho0_soft (g-space): -0.0000092432
Overlap energy of the core charge distribution: 0.00000599232622
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.17208017686949
Hartree energy: 122.76555075221373
Exchange-correlation energy: -27.40635190230049
GAPW| Exc from hard and soft atomic rho1: -0.70871083471112
GAPW| local Eh = 1 center integrals: -51.33748461823571
Total energy: -72.45087447277214
outer SCF iter = 1 RMS gradient = 0.35E-06 energy = -72.4508744728
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000040517
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.450874472944506
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 551
TIME [fs] = 275.500000
CONSERVED QUANTITY [hartree] = -0.723977449255E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 106.05 106.70
ENERGY DRIFT PER ATOM [K] = 0.138693896687E+01 0.131549287791E+01
POTENTIAL ENERGY[hartree] = -0.724508744729E+02 -0.724470542831E+02
KINETIC ENERGY [hartree] = 0.513019459616E-01 0.480456768046E-01
TEMPERATURE [K] = 245.452 229.873
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000040223
1 OT DIIS 0.80E-01 14.0 0.00003989 -72.4539865144 -7.25E+01
Decoupling Energy: 0.0000040328
2 OT DIIS 0.80E-01 18.0 0.00002424 -72.4539875959 -1.08E-06
Decoupling Energy: 0.0000040414
3 OT DIIS 0.80E-01 17.5 0.00000833 -72.4539882735 -6.78E-07
Decoupling Energy: 0.0000040395
4 OT DIIS 0.80E-01 18.2 0.00000138 -72.4539883662 -9.27E-08
Decoupling Energy: 0.0000040397
5 OT DIIS 0.80E-01 18.0 0.00000026 -72.4539883693 -3.15E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0465802789 0.9534197211
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -175.4722612807 -174.5188325582
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000090014
Total charge density (r-space): -0.0000090014
Total Rho_soft + Rho0_soft (g-space): -0.0000092451
Overlap energy of the core charge distribution: 0.00000584321442
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.19561511633756
Hartree energy: 122.74442861165235
Exchange-correlation energy: -27.41403671779101
GAPW| Exc from hard and soft atomic rho1: -0.70947315802805
GAPW| local Eh = 1 center integrals: -51.33456402579214
Total energy: -72.45398836934110
outer SCF iter = 1 RMS gradient = 0.26E-06 energy = -72.4539883693
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000040398
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.453988369434342
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 552
TIME [fs] = 276.000000
CONSERVED QUANTITY [hartree] = -0.723977962089E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 106.06 106.70
ENERGY DRIFT PER ATOM [K] = 0.102707272101E+01 0.131497037763E+01
POTENTIAL ENERGY[hartree] = -0.724539883694E+02 -0.724470668449E+02
KINETIC ENERGY [hartree] = 0.543632278063E-01 0.480571216434E-01
TEMPERATURE [K] = 260.099 229.928
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000039811
1 OT DIIS 0.80E-01 14.1 0.00003596 -72.4565216130 -7.25E+01
Decoupling Energy: 0.0000039903
2 OT DIIS 0.80E-01 17.9 0.00002196 -72.4565224937 -8.81E-07
Decoupling Energy: 0.0000039979
3 OT DIIS 0.80E-01 17.6 0.00000746 -72.4565230543 -5.61E-07
Decoupling Energy: 0.0000039961
4 OT DIIS 0.80E-01 17.8 0.00000126 -72.4565231284 -7.41E-08
Decoupling Energy: 0.0000039963
5 OT DIIS 0.80E-01 17.5 0.00000024 -72.4565231310 -2.64E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0438646919 0.9561353081
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -176.0542861237 -175.0981418530
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000089626
Total charge density (r-space): -0.0000089626
Total Rho_soft + Rho0_soft (g-space): -0.0000092049
Overlap energy of the core charge distribution: 0.00000611363729
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.26684180674474
Hartree energy: 122.68611702340685
Exchange-correlation energy: -27.43556649848362
GAPW| Exc from hard and soft atomic rho1: -0.71172071982439
GAPW| local Eh = 1 center integrals: -51.32623681759119
Total energy: -72.45652313104456
outer SCF iter = 1 RMS gradient = 0.24E-06 energy = -72.4565231310
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000039963
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.456523131122339
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 553
TIME [fs] = 276.500000
CONSERVED QUANTITY [hartree] = -0.723978384301E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 105.64 106.70
ENERGY DRIFT PER ATOM [K] = 0.730796985805E+00 0.131391400622E+01
POTENTIAL ENERGY[hartree] = -0.724565231311E+02 -0.724470839449E+02
KINETIC ENERGY [hartree] = 0.568543703772E-01 0.480730298689E-01
TEMPERATURE [K] = 272.018 230.004
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000039271
1 OT DIIS 0.80E-01 14.1 0.00003279 -72.4578087073 -7.25E+01
Decoupling Energy: 0.0000039341
2 OT DIIS 0.80E-01 17.7 0.00002081 -72.4578094519 -7.45E-07
Decoupling Energy: 0.0000039403
3 OT DIIS 0.80E-01 17.6 0.00000671 -72.4578099833 -5.31E-07
Decoupling Energy: 0.0000039385
4 OT DIIS 0.80E-01 17.8 0.00000145 -72.4578100441 -6.08E-08
Decoupling Energy: 0.0000039386
5 OT DIIS 0.80E-01 17.7 0.00000028 -72.4578100476 -3.43E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0395627131 0.9604372869
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -176.9731173393 -176.0126711704
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000088819
Total charge density (r-space): -0.0000088819
Total Rho_soft + Rho0_soft (g-space): -0.0000091231
Overlap energy of the core charge distribution: 0.00000683488090
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.38173077755172
Hartree energy: 122.59435299061229
Exchange-correlation energy: -27.46959724409099
GAPW| Exc from hard and soft atomic rho1: -0.71532374112517
GAPW| local Eh = 1 center integrals: -51.31301562646481
Total energy: -72.45781004757026
outer SCF iter = 1 RMS gradient = 0.28E-06 energy = -72.4578100476
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000039386
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.457810047676290
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 554
TIME [fs] = 277.000000
CONSERVED QUANTITY [hartree] = -0.723978607891E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 105.47 106.70
ENERGY DRIFT PER ATOM [K] = 0.573899328918E+00 0.131257823965E+01
POTENTIAL ENERGY[hartree] = -0.724578100477E+02 -0.724471033060E+02
KINETIC ENERGY [hartree] = 0.581174853557E-01 0.480911606550E-01
TEMPERATURE [K] = 278.061 230.090
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000038666
1 OT DIIS 0.80E-01 14.3 0.00003217 -72.4575035032 -7.25E+01
Decoupling Energy: 0.0000038708
2 OT DIIS 0.80E-01 17.6 0.00002155 -72.4575042383 -7.35E-07
Decoupling Energy: 0.0000038751
3 OT DIIS 0.80E-01 17.3 0.00000588 -72.4575048619 -6.24E-07
Decoupling Energy: 0.0000038734
4 OT DIIS 0.80E-01 17.7 0.00000173 -72.4575049083 -4.64E-08
Decoupling Energy: 0.0000038735
5 OT DIIS 0.80E-01 17.9 0.00000035 -72.4575049130 -4.74E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0340056018 0.9659943982
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -178.1591683382 -177.1931651773
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000087626
Total charge density (r-space): -0.0000087626
Total Rho_soft + Rho0_soft (g-space): -0.0000090053
Overlap energy of the core charge distribution: 0.00000799949488
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.53168480287454
Hartree energy: 122.47622300636334
Exchange-correlation energy: -27.51353778894271
GAPW| Exc from hard and soft atomic rho1: -0.72001011420240
GAPW| local Eh = 1 center integrals: -51.29590877969702
Total energy: -72.45750491304361
outer SCF iter = 1 RMS gradient = 0.35E-06 energy = -72.4575049130
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000038735
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.457504913216326
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 555
TIME [fs] = 277.500000
CONSERVED QUANTITY [hartree] = -0.723978556390E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 106.02 106.69
ENERGY DRIFT PER ATOM [K] = 0.610038421587E+00 0.131131240214E+01
POTENTIAL ENERGY[hartree] = -0.724575049132E+02 -0.724471220477E+02
KINETIC ENERGY [hartree] = 0.578160481565E-01 0.481086829748E-01
TEMPERATURE [K] = 276.619 230.174
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000038376
1 OT DIIS 0.80E-01 13.7 0.00003550 -72.4557038286 -7.25E+01
Decoupling Energy: 0.0000038386
2 OT DIIS 0.80E-01 17.7 0.00002440 -72.4557047348 -9.06E-07
Decoupling Energy: 0.0000038398
3 OT DIIS 0.80E-01 18.0 0.00000566 -72.4557055730 -8.38E-07
Decoupling Energy: 0.0000038392
4 OT DIIS 0.80E-01 17.6 0.00000196 -72.4557056154 -4.25E-08
Decoupling Energy: 0.0000038392
5 OT DIIS 0.80E-01 17.7 0.00000041 -72.4557056214 -5.94E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0276657432 0.9723342568
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -179.5137370728 -178.5413942022
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000086138
Total charge density (r-space): -0.0000086138
Total Rho_soft + Rho0_soft (g-space): -0.0000088570
Overlap energy of the core charge distribution: 0.00000954537968
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.70400399923134
Hartree energy: 122.34169012505113
Exchange-correlation energy: -27.56370667886522
GAPW| Exc from hard and soft atomic rho1: -0.72538135931521
GAPW| local Eh = 1 center integrals: -51.27635721393485
Total energy: -72.45570562138738
outer SCF iter = 1 RMS gradient = 0.41E-06 energy = -72.4557056214
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000038392
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.455705621642892
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 556
TIME [fs] = 278.000000
CONSERVED QUANTITY [hartree] = -0.723978213885E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 105.56 106.69
ENERGY DRIFT PER ATOM [K] = 0.850381860829E+00 0.131048339038E+01
POTENTIAL ENERGY[hartree] = -0.724557056216E+02 -0.724471374858E+02
KINETIC ENERGY [hartree] = 0.560495822152E-01 0.481229651677E-01
TEMPERATURE [K] = 268.167 230.243
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000037721
1 OT DIIS 0.80E-01 13.8 0.00004186 -72.4529651515 -7.25E+01
Decoupling Energy: 0.0000037698
2 OT DIIS 0.80E-01 18.0 0.00002850 -72.4529664060 -1.25E-06
Decoupling Energy: 0.0000037674
3 OT DIIS 0.80E-01 17.3 0.00000713 -72.4529675297 -1.12E-06
Decoupling Energy: 0.0000037686
4 OT DIIS 0.80E-01 17.7 0.00000232 -72.4529675980 -6.83E-08
Decoupling Energy: 0.0000037683
5 OT DIIS 0.80E-01 17.3 0.00000046 -72.4529676062 -8.26E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0211113376 0.9788886624
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -180.9180387261 -179.9391416128
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000084508
Total charge density (r-space): -0.0000084508
Total Rho_soft + Rho0_soft (g-space): -0.0000086931
Overlap energy of the core charge distribution: 0.00001132444274
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.88304746701783
Hartree energy: 122.20265284932222
Exchange-correlation energy: -27.61566331151053
GAPW| Exc from hard and soft atomic rho1: -0.73094972127908
GAPW| local Eh = 1 center integrals: -51.25610217529197
Total energy: -72.45296760623302
outer SCF iter = 1 RMS gradient = 0.46E-06 energy = -72.4529676062
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000037684
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.452967606547276
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 557
TIME [fs] = 278.500000
CONSERVED QUANTITY [hartree] = -0.723977662542E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 104.84 106.69
ENERGY DRIFT PER ATOM [K] = 0.123727128149E+01 0.131035195032E+01
POTENTIAL ENERGY[hartree] = -0.724529676065E+02 -0.724471479528E+02
KINETIC ENERGY [hartree] = 0.533653348675E-01 0.481323769625E-01
TEMPERATURE [K] = 255.325 230.288
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000037061
1 OT DIIS 0.80E-01 13.9 0.00004878 -72.4501633085 -7.25E+01
Decoupling Energy: 0.0000037008
2 OT DIIS 0.80E-01 17.5 0.00003247 -72.4501649937 -1.69E-06
Decoupling Energy: 0.0000036955
3 OT DIIS 0.80E-01 17.3 0.00000915 -72.4501663949 -1.40E-06
Decoupling Energy: 0.0000036977
4 OT DIIS 0.80E-01 17.4 0.00000260 -72.4501665089 -1.14E-07
Decoupling Energy: 0.0000036973
5 OT DIIS 0.80E-01 17.9 0.00000051 -72.4501665195 -1.06E-08
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0149440640 0.9850559360
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -182.2461316596 -181.2610674297
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000082939
Total charge density (r-space): -0.0000082939
Total Rho_soft + Rho0_soft (g-space): -0.0000085341
Overlap energy of the core charge distribution: 0.00001308848740
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.05201105535660
Hartree energy: 122.07164562384749
Exchange-correlation energy: -27.66468573293783
GAPW| Exc from hard and soft atomic rho1: -0.73619264976172
GAPW| local Eh = 1 center integrals: -51.23699386559872
Total energy: -72.45016651954100
outer SCF iter = 1 RMS gradient = 0.51E-06 energy = -72.4501665195
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000036973
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.450166519910368
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 558
TIME [fs] = 279.000000
CONSERVED QUANTITY [hartree] = -0.723977087139E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 105.29 106.69
ENERGY DRIFT PER ATOM [K] = 0.164104395111E+01 0.131094458832E+01
POTENTIAL ENERGY[hartree] = -0.724501665199E+02 -0.724471533624E+02
KINETIC ENERGY [hartree] = 0.506204933458E-01 0.481368359524E-01
TEMPERATURE [K] = 242.192 230.309
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000036541
1 OT DIIS 0.80E-01 14.0 0.00005380 -72.4482025150 -7.24E+01
Decoupling Energy: 0.0000036465
2 OT DIIS 0.80E-01 17.7 0.00003500 -72.4482045434 -2.03E-06
Decoupling Energy: 0.0000036392
3 OT DIIS 0.80E-01 18.1 0.00001061 -72.4482061089 -1.57E-06
Decoupling Energy: 0.0000036418
4 OT DIIS 0.80E-01 17.6 0.00000267 -72.4482062628 -1.54E-07
Decoupling Energy: 0.0000036413
5 OT DIIS 0.80E-01 17.2 0.00000051 -72.4482062742 -1.13E-08
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0097257640 0.9902742360
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -183.3796239081 -182.3893415079
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000081642
Total charge density (r-space): -0.0000081642
Total Rho_soft + Rho0_soft (g-space): -0.0000084054
Overlap energy of the core charge distribution: 0.00001453114935
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.19508211216242
Hartree energy: 121.96038142613855
Exchange-correlation energy: -27.70633181107976
GAPW| Exc from hard and soft atomic rho1: -0.74061961077498
GAPW| local Eh = 1 center integrals: -51.22076888282940
Total energy: -72.44820627416803
outer SCF iter = 1 RMS gradient = 0.51E-06 energy = -72.4482062742
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000036414
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.448206274549676
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 559
TIME [fs] = 279.500000
CONSERVED QUANTITY [hartree] = -0.723976720395E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 105.37 106.68
ENERGY DRIFT PER ATOM [K] = 0.189839613222E+01 0.131199548553E+01
POTENTIAL ENERGY[hartree] = -0.724482062745E+02 -0.724471552459E+02
KINETIC ENERGY [hartree] = 0.486956898461E-01 0.481378356911E-01
TEMPERATURE [K] = 232.983 230.314
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000036008
1 OT DIIS 0.80E-01 14.0 0.00005528 -72.4476577466 -7.24E+01
Decoupling Energy: 0.0000035916
2 OT DIIS 0.80E-01 17.6 0.00003524 -72.4476598689 -2.12E-06
Decoupling Energy: 0.0000035831
3 OT DIIS 0.80E-01 17.3 0.00001117 -72.4476614065 -1.54E-06
Decoupling Energy: 0.0000035858
4 OT DIIS 0.80E-01 17.7 0.00000254 -72.4476615772 -1.71E-07
Decoupling Energy: 0.0000035852
5 OT DIIS 0.80E-01 17.5 0.00000048 -72.4476615876 -1.04E-08
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0059076594 0.9940923406
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -184.2213471907 -183.2272467719
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000080782
Total charge density (r-space): -0.0000080782
Total Rho_soft + Rho0_soft (g-space): -0.0000083207
Overlap energy of the core charge distribution: 0.00001539186500
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.29957030062990
Hartree energy: 121.87837013037904
Exchange-correlation energy: -27.73698453256448
GAPW| Exc from hard and soft atomic rho1: -0.74383830838446
GAPW| local Eh = 1 center integrals: -51.20883053057668
Total energy: -72.44766158758590
outer SCF iter = 1 RMS gradient = 0.48E-06 energy = -72.4476615876
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000035853
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.447661587867557
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 560
TIME [fs] = 280.000000
CONSERVED QUANTITY [hartree] = -0.723976734160E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 105.42 106.68
ENERGY DRIFT PER ATOM [K] = 0.188873668046E+01 0.131302538052E+01
POTENTIAL ENERGY[hartree] = -0.724476615879E+02 -0.724471561501E+02
KINETIC ENERGY [hartree] = 0.481484298650E-01 0.481378546092E-01
TEMPERATURE [K] = 230.364 230.314
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000035791
1 OT DIIS 0.80E-01 14.4 0.00005277 -72.4485160320 -7.24E+01
Decoupling Energy: 0.0000035692
2 OT DIIS 0.80E-01 17.5 0.00003305 -72.4485179516 -1.92E-06
Decoupling Energy: 0.0000035604
3 OT DIIS 0.80E-01 17.6 0.00001080 -72.4485192688 -1.32E-06
Decoupling Energy: 0.0000035628
4 OT DIIS 0.80E-01 17.7 0.00000224 -72.4485194284 -1.60E-07
Decoupling Energy: 0.0000035622
5 OT DIIS 0.80E-01 17.9 0.00000043 -72.4485194366 -8.18E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0037794730 0.9962205270
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -184.7053595184 -183.7091309478
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000080436
Total charge density (r-space): -0.0000080436
Total Rho_soft + Rho0_soft (g-space): -0.0000082864
Overlap energy of the core charge distribution: 0.00001556976935
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.35744788203183
Hartree energy: 121.83192650965799
Exchange-correlation energy: -27.75425419348066
GAPW| Exc from hard and soft atomic rho1: -0.74560276716661
GAPW| local Eh = 1 center integrals: -51.20208839850191
Total energy: -72.44851943662424
outer SCF iter = 1 RMS gradient = 0.43E-06 energy = -72.4485194366
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000035623
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.448519436903766
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 561
TIME [fs] = 280.500000
CONSERVED QUANTITY [hartree] = -0.723977137159E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 106.21 106.68
ENERGY DRIFT PER ATOM [K] = 0.160594325248E+01 0.131354751577E+01
POTENTIAL ENERGY[hartree] = -0.724485194369E+02 -0.724471585802E+02
KINETIC ENERGY [hartree] = 0.489647841941E-01 0.481393286370E-01
TEMPERATURE [K] = 234.270 230.321
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000035769
1 OT DIIS 0.80E-01 13.8 0.00004724 -72.4501662925 -7.25E+01
Decoupling Energy: 0.0000035673
2 OT DIIS 0.80E-01 17.5 0.00002912 -72.4501678203 -1.53E-06
Decoupling Energy: 0.0000035589
3 OT DIIS 0.80E-01 17.6 0.00000973 -72.4501688201 -1.00E-06
Decoupling Energy: 0.0000035611
4 OT DIIS 0.80E-01 17.4 0.00000190 -72.4501689498 -1.30E-07
Decoupling Energy: 0.0000035605
5 OT DIIS 0.80E-01 17.9 0.00000038 -72.4501689556 -5.84E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0034503970 0.9965496030
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -184.8017399684 -183.8051823076
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000080578
Total charge density (r-space): -0.0000080578
Total Rho_soft + Rho0_soft (g-space): -0.0000083015
Overlap energy of the core charge distribution: 0.00001516658285
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.36591480471431
Hartree energy: 121.82374409803305
Exchange-correlation energy: -27.75715326162499
GAPW| Exc from hard and soft atomic rho1: -0.74583039031388
GAPW| local Eh = 1 center integrals: -51.20089533405846
Total energy: -72.45016895560134
outer SCF iter = 1 RMS gradient = 0.38E-06 energy = -72.4501689556
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000035605
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.450168955805182
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 562
TIME [fs] = 281.000000
CONSERVED QUANTITY [hartree] = -0.723977754299E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 105.54 106.68
ENERGY DRIFT PER ATOM [K] = 0.117288307651E+01 0.131329722317E+01
POTENTIAL ENERGY[hartree] = -0.724501689558E+02 -0.724471639368E+02
KINETIC ENERGY [hartree] = 0.505513699704E-01 0.481436205255E-01
TEMPERATURE [K] = 241.861 230.341
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000036014
1 OT DIIS 0.80E-01 14.0 0.00004093 -72.4516669035 -7.25E+01
Decoupling Energy: 0.0000035927
2 OT DIIS 0.80E-01 17.4 0.00002508 -72.4516680474 -1.14E-06
Decoupling Energy: 0.0000035854
3 OT DIIS 0.80E-01 17.3 0.00000846 -72.4516687834 -7.36E-07
Decoupling Energy: 0.0000035873
4 OT DIIS 0.80E-01 17.5 0.00000166 -72.4516688817 -9.83E-08
Decoupling Energy: 0.0000035868
5 OT DIIS 0.80E-01 17.6 0.00000035 -72.4516688861 -4.38E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0048629118 0.9951370882
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -184.5159608283 -183.5208156296
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000081105
Total charge density (r-space): -0.0000081105
Total Rho_soft + Rho0_soft (g-space): -0.0000083537
Overlap energy of the core charge distribution: 0.00001441916789
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.32693415230003
Hartree energy: 121.85304902607355
Exchange-correlation energy: -27.74602829980626
GAPW| Exc from hard and soft atomic rho1: -0.74458636274892
GAPW| local Eh = 1 center integrals: -51.20508778211091
Total energy: -72.45166888605885
outer SCF iter = 1 RMS gradient = 0.35E-06 energy = -72.4516688861
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000035868
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.451668886231047
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 563
TIME [fs] = 281.500000
CONSERVED QUANTITY [hartree] = -0.723978309285E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 104.35 106.67
ENERGY DRIFT PER ATOM [K] = 0.783437523333E+00 0.131235608694E+01
POTENTIAL ENERGY[hartree] = -0.724516688862E+02 -0.724471719385E+02
KINETIC ENERGY [hartree] = 0.519945502299E-01 0.481504605427E-01
TEMPERATURE [K] = 248.766 230.374
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000036475
1 OT DIIS 0.80E-01 14.2 0.00003688 -72.4521657084 -7.25E+01
Decoupling Energy: 0.0000036405
2 OT DIIS 0.80E-01 17.3 0.00002308 -72.4521666454 -9.37E-07
Decoupling Energy: 0.0000036344
3 OT DIIS 0.80E-01 17.6 0.00000756 -72.4521672875 -6.42E-07
Decoupling Energy: 0.0000036365
4 OT DIIS 0.80E-01 17.6 0.00000169 -72.4521673663 -7.87E-08
Decoupling Energy: 0.0000036360
5 OT DIIS 0.80E-01 17.7 0.00000036 -72.4521673707 -4.45E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0078288152 0.9921711848
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -183.8840122772 -182.8918329036
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000081888
Total charge density (r-space): -0.0000081888
Total Rho_soft + Rho0_soft (g-space): -0.0000084314
Overlap energy of the core charge distribution: 0.00001356456135
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.24607210867597
Hartree energy: 121.91617094997493
Exchange-correlation energy: -27.72231707809366
GAPW| Exc from hard and soft atomic rho1: -0.74204624580823
GAPW| local Eh = 1 center integrals: -51.21409663109151
Total energy: -72.45216737071537
outer SCF iter = 1 RMS gradient = 0.36E-06 energy = -72.4521673707
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000036360
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.452167370904959
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 564
TIME [fs] = 282.000000
CONSERVED QUANTITY [hartree] = -0.723978565830E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 105.31 106.67
ENERGY DRIFT PER ATOM [K] = 0.603414178625E+00 0.131109909774E+01
POTENTIAL ENERGY[hartree] = -0.724521673709E+02 -0.724471807956E+02
KINETIC ENERGY [hartree] = 0.524661096543E-01 0.481581124029E-01
TEMPERATURE [K] = 251.022 230.411
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000037129
1 OT DIIS 0.80E-01 14.6 0.00003699 -72.4512616461 -7.25E+01
Decoupling Energy: 0.0000037080
2 OT DIIS 0.80E-01 17.4 0.00002412 -72.4512626068 -9.61E-07
Decoupling Energy: 0.0000037037
3 OT DIIS 0.80E-01 17.5 0.00000707 -72.4512633531 -7.46E-07
Decoupling Energy: 0.0000037059
4 OT DIIS 0.80E-01 18.3 0.00000192 -72.4512634212 -6.81E-08
Decoupling Energy: 0.0000037055
5 OT DIIS 0.80E-01 17.7 0.00000041 -72.4512634269 -5.70E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0120708917 0.9879291083
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -182.9652546953 -181.9773173049
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000082821
Total charge density (r-space): -0.0000082821
Total Rho_soft + Rho0_soft (g-space): -0.0000085240
Overlap energy of the core charge distribution: 0.00001272945857
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.13117577115185
Hartree energy: 122.00728411893118
Exchange-correlation energy: -27.68824147839228
GAPW| Exc from hard and soft atomic rho1: -0.73845429522892
GAPW| local Eh = 1 center integrals: -51.22707623389702
Total energy: -72.45126342691084
outer SCF iter = 1 RMS gradient = 0.41E-06 energy = -72.4512634269
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000037055
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.451263427148859
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 565
TIME [fs] = 282.500000
CONSERVED QUANTITY [hartree] = -0.723978438801E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 106.23 106.67
ENERGY DRIFT PER ATOM [K] = 0.692553609574E+00 0.131000432696E+01
POTENTIAL ENERGY[hartree] = -0.724512634271E+02 -0.724471880215E+02
KINETIC ENERGY [hartree] = 0.515736072905E-01 0.481641575266E-01
TEMPERATURE [K] = 246.752 230.440
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000037843
1 OT DIIS 0.80E-01 14.2 0.00004009 -72.4491400014 -7.24E+01
Decoupling Energy: 0.0000037818
2 OT DIIS 0.80E-01 17.4 0.00002692 -72.4491411452 -1.14E-06
Decoupling Energy: 0.0000037799
3 OT DIIS 0.80E-01 17.8 0.00000681 -72.4491421218 -9.77E-07
Decoupling Energy: 0.0000037818
4 OT DIIS 0.80E-01 18.2 0.00000217 -72.4491421837 -6.19E-08
Decoupling Energy: 0.0000037814
5 OT DIIS 0.80E-01 17.8 0.00000046 -72.4491421909 -7.19E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0172567919 0.9827432081
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -181.8350784354 -180.8523268433
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000083841
Total charge density (r-space): -0.0000083841
Total Rho_soft + Rho0_soft (g-space): -0.0000086265
Overlap energy of the core charge distribution: 0.00001191141827
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.99135342045773
Hartree energy: 122.11909339739994
Exchange-correlation energy: -27.64653811978280
GAPW| Exc from hard and soft atomic rho1: -0.73409188405374
GAPW| local Eh = 1 center integrals: -51.24300687737355
Total energy: -72.44914219086840
outer SCF iter = 1 RMS gradient = 0.46E-06 energy = -72.4491421909
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000037815
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.449142191183782
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 566
TIME [fs] = 283.000000
CONSERVED QUANTITY [hartree] = -0.723978013608E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 106.57 106.67
ENERGY DRIFT PER ATOM [K] = 0.990920837075E+00 0.130944057521E+01
POTENTIAL ENERGY[hartree] = -0.724491421912E+02 -0.724471914741E+02
KINETIC ENERGY [hartree] = 0.494936693827E-01 0.481665064874E-01
TEMPERATURE [K] = 236.801 230.451
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000038641
1 OT DIIS 0.80E-01 14.2 0.00004366 -72.4464489288 -7.24E+01
Decoupling Energy: 0.0000038642
2 OT DIIS 0.80E-01 17.5 0.00002965 -72.4464502928 -1.36E-06
Decoupling Energy: 0.0000038653
3 OT DIIS 0.80E-01 17.7 0.00000697 -72.4464515015 -1.21E-06
Decoupling Energy: 0.0000038662
4 OT DIIS 0.80E-01 17.0 0.00000236 -72.4464515657 -6.42E-08
Decoupling Energy: 0.0000038660
5 OT DIIS 0.80E-01 17.9 0.00000051 -72.4464515741 -8.42E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0230177354 0.9769822646
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -180.5788493642 -179.6018586080
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000084916
Total charge density (r-space): -0.0000084916
Total Rho_soft + Rho0_soft (g-space): -0.0000087328
Overlap energy of the core charge distribution: 0.00001104508398
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.83645533866058
Hartree energy: 122.24333670159457
Exchange-correlation energy: -27.60027533503408
GAPW| Exc from hard and soft atomic rho1: -0.72926292527162
GAPW| local Eh = 1 center integrals: -51.26075236021123
Total energy: -72.44645157411202
outer SCF iter = 1 RMS gradient = 0.51E-06 energy = -72.4464515741
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000038660
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.446451574480093
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 567
TIME [fs] = 283.500000
CONSERVED QUANTITY [hartree] = -0.723977476349E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 105.67 106.67
ENERGY DRIFT PER ATOM [K] = 0.136792668089E+01 0.130954372531E+01
POTENTIAL ENERGY[hartree] = -0.724464515745E+02 -0.724471901692E+02
KINETIC ENERGY [hartree] = 0.468556191125E-01 0.481641945168E-01
TEMPERATURE [K] = 224.179 230.440
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000039373
1 OT DIIS 0.80E-01 14.2 0.00004627 -72.4440173760 -7.24E+01
Decoupling Energy: 0.0000039401
2 OT DIIS 0.80E-01 17.8 0.00003136 -72.4440189063 -1.53E-06
Decoupling Energy: 0.0000039442
3 OT DIIS 0.80E-01 17.4 0.00000754 -72.4440202542 -1.35E-06
Decoupling Energy: 0.0000039437
4 OT DIIS 0.80E-01 17.3 0.00000253 -72.4440203291 -7.49E-08
Decoupling Energy: 0.0000039438
5 OT DIIS 0.80E-01 17.1 0.00000054 -72.4440203388 -9.67E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0289565629 0.9710434371
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -179.2875549198 -178.3165028800
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000086027
Total charge density (r-space): -0.0000086027
Total Rho_soft + Rho0_soft (g-space): -0.0000088414
Overlap energy of the core charge distribution: 0.00001008530508
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.67691715572188
Hartree energy: 122.37113319971989
Exchange-correlation energy: -27.55273815913705
GAPW| Exc from hard and soft atomic rho1: -0.72429103383116
GAPW| local Eh = 1 center integrals: -51.27908754762012
Total energy: -72.44402033877569
outer SCF iter = 1 RMS gradient = 0.54E-06 energy = -72.4440203388
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000039439
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.444020339206617
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 568
TIME [fs] = 284.000000
CONSERVED QUANTITY [hartree] = -0.723977015936E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 104.31 106.67
ENERGY DRIFT PER ATOM [K] = 0.169100825879E+01 0.131021531780E+01
POTENTIAL ENERGY[hartree] = -0.724440203392E+02 -0.724471845885E+02
KINETIC ENERGY [hartree] = 0.444693316868E-01 0.481576894766E-01
TEMPERATURE [K] = 212.762 230.409
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000040015
1 OT DIIS 0.80E-01 14.0 0.00004747 -72.4425608425 -7.24E+01
Decoupling Energy: 0.0000040069
2 OT DIIS 0.80E-01 17.4 0.00003181 -72.4425624436 -1.60E-06
Decoupling Energy: 0.0000040133
3 OT DIIS 0.80E-01 17.6 0.00000834 -72.4425638023 -1.36E-06
Decoupling Energy: 0.0000040119
4 OT DIIS 0.80E-01 17.7 0.00000259 -72.4425638946 -9.23E-08
Decoupling Energy: 0.0000040121
5 OT DIIS 0.80E-01 17.4 0.00000054 -72.4425639048 -1.02E-08
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0346552757 0.9653447243
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -178.0543950180 -177.0890415803
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000087133
Total charge density (r-space): -0.0000087133
Total Rho_soft + Rho0_soft (g-space): -0.0000089531
Overlap energy of the core charge distribution: 0.00000904465346
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.52368141363195
Hartree energy: 122.49327781103793
Exchange-correlation energy: -27.50732944424536
GAPW| Exc from hard and soft atomic rho1: -0.71951762911104
GAPW| local Eh = 1 center integrals: -51.29672106184297
Total energy: -72.44256390481027
outer SCF iter = 1 RMS gradient = 0.54E-06 energy = -72.4425639048
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000040122
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.442563905217924
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 569
TIME [fs] = 284.500000
CONSERVED QUANTITY [hartree] = -0.723976758270E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 105.67 106.66
ENERGY DRIFT PER ATOM [K] = 0.187181820568E+01 0.131120231760E+01
POTENTIAL ENERGY[hartree] = -0.724425639052E+02 -0.724471764678E+02
KINETIC ENERGY [hartree] = 0.430376227140E-01 0.481486911167E-01
TEMPERATURE [K] = 205.912 230.366
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000040548
1 OT DIIS 0.80E-01 14.4 0.00004729 -72.4424796777 -7.24E+01
Decoupling Energy: 0.0000040624
2 OT DIIS 0.80E-01 17.6 0.00003105 -72.4424812510 -1.57E-06
Decoupling Energy: 0.0000040704
3 OT DIIS 0.80E-01 17.2 0.00000907 -72.4424825006 -1.25E-06
Decoupling Energy: 0.0000040685
4 OT DIIS 0.80E-01 18.4 0.00000248 -72.4424826114 -1.11E-07
Decoupling Energy: 0.0000040687
5 OT DIIS 0.80E-01 17.4 0.00000052 -72.4424826208 -9.45E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0396901755 0.9603098245
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -176.9709027369 -176.0105840953
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000088172
Total charge density (r-space): -0.0000088172
Total Rho_soft + Rho0_soft (g-space): -0.0000090569
Overlap energy of the core charge distribution: 0.00000798830540
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.38791008978789
Hartree energy: 122.60062984041181
Exchange-correlation energy: -27.46743131728766
GAPW| Exc from hard and soft atomic rho1: -0.71529246667272
GAPW| local Eh = 1 center integrals: -51.31234271645592
Total energy: -72.44248262084545
outer SCF iter = 1 RMS gradient = 0.52E-06 energy = -72.4424826208
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000040688
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.442482621235243
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 570
TIME [fs] = 285.000000
CONSERVED QUANTITY [hartree] = -0.723976745539E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 105.51 106.66
ENERGY DRIFT PER ATOM [K] = 0.188075162297E+01 0.131220152691E+01
POTENTIAL ENERGY[hartree] = -0.724424826212E+02 -0.724471682330E+02
KINETIC ENERGY [hartree] = 0.429565946972E-01 0.481395821756E-01
TEMPERATURE [K] = 205.524 230.322
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000041154
1 OT DIIS 0.80E-01 14.7 0.00004594 -72.4437880199 -7.24E+01
Decoupling Energy: 0.0000041250
2 OT DIIS 0.80E-01 17.7 0.00002934 -72.4437894856 -1.47E-06
Decoupling Energy: 0.0000041339
3 OT DIIS 0.80E-01 17.9 0.00000941 -72.4437905521 -1.07E-06
Decoupling Energy: 0.0000041318
4 OT DIIS 0.80E-01 17.4 0.00000220 -72.4437906721 -1.20E-07
Decoupling Energy: 0.0000041320
5 OT DIIS 0.80E-01 17.9 0.00000046 -72.4437906797 -7.54E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0436582191 0.9563417809
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -176.1215458405 -175.1651951543
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000089054
Total charge density (r-space): -0.0000089054
Total Rho_soft + Rho0_soft (g-space): -0.0000091462
Overlap energy of the core charge distribution: 0.00000702352438
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.28034546787822
Hartree energy: 122.68467869596776
Exchange-correlation energy: -27.43619777831201
GAPW| Exc from hard and soft atomic rho1: -0.71195288367323
GAPW| local Eh = 1 center integrals: -51.32470716611193
Total energy: -72.44379067966105
outer SCF iter = 1 RMS gradient = 0.46E-06 energy = -72.4437906797
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000041321
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.443790679967393
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 571
TIME [fs] = 285.500000
CONSERVED QUANTITY [hartree] = -0.723976942501E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 106.30 106.66
ENERGY DRIFT PER ATOM [K] = 0.174253892732E+01 0.131295518260E+01
POTENTIAL ENERGY[hartree] = -0.724437906800E+02 -0.724471623178E+02
KINETIC ENERGY [hartree] = 0.442439324410E-01 0.481327596717E-01
TEMPERATURE [K] = 211.684 230.289
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000041356
1 OT DIIS 0.80E-01 14.5 0.00004392 -72.4461652133 -7.24E+01
Decoupling Energy: 0.0000041464
2 OT DIIS 0.80E-01 18.0 0.00002720 -72.4461665347 -1.32E-06
Decoupling Energy: 0.0000041555
3 OT DIIS 0.80E-01 17.8 0.00000924 -72.4461674105 -8.76E-07
Decoupling Energy: 0.0000041535
4 OT DIIS 0.80E-01 17.8 0.00000182 -72.4461675258 -1.15E-07
Decoupling Energy: 0.0000041536
5 OT DIIS 0.80E-01 17.7 0.00000038 -72.4461675311 -5.28E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0462125542 0.9537874458
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -175.5770098780 -174.6232134634
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000089688
Total charge density (r-space): -0.0000089688
Total Rho_soft + Rho0_soft (g-space): -0.0000092114
Overlap energy of the core charge distribution: 0.00000628209085
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.21037047471231
Hartree energy: 122.73824778529487
Exchange-correlation energy: -27.41629160917243
GAPW| Exc from hard and soft atomic rho1: -0.70979344074262
GAPW| local Eh = 1 center integrals: -51.33274298438111
Total energy: -72.44616753113236
outer SCF iter = 1 RMS gradient = 0.38E-06 energy = -72.4461675311
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000041537
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.446167531335192
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 572
TIME [fs] = 286.000000
CONSERVED QUANTITY [hartree] = -0.723977264457E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 107.45 106.66
ENERGY DRIFT PER ATOM [K] = 0.151661604931E+01 0.131331123307E+01
POTENTIAL ENERGY[hartree] = -0.724461675313E+02 -0.724471605787E+02
KINETIC ENERGY [hartree] = 0.465875272911E-01 0.481300582165E-01
TEMPERATURE [K] = 222.896 230.277
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000041314
1 OT DIIS 0.80E-01 14.4 0.00004170 -72.4490878851 -7.24E+01
Decoupling Energy: 0.0000041425
2 OT DIIS 0.80E-01 17.9 0.00002524 -72.4490890647 -1.18E-06
Decoupling Energy: 0.0000041516
3 OT DIIS 0.80E-01 18.5 0.00000876 -72.4490897963 -7.32E-07
Decoupling Energy: 0.0000041497
4 OT DIIS 0.80E-01 17.9 0.00000145 -72.4490898989 -1.03E-07
Decoupling Energy: 0.0000041498
5 OT DIIS 0.80E-01 18.0 0.00000029 -72.4490899023 -3.43E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0471019329 0.9528980671
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -175.3871467647 -174.4342396980
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000089996
Total charge density (r-space): -0.0000089996
Total Rho_soft + Rho0_soft (g-space): -0.0000092433
Overlap energy of the core charge distribution: 0.00000588006222
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.18491398821155
Hartree energy: 122.75625707951779
Exchange-correlation energy: -27.40959868527268
GAPW| Exc from hard and soft atomic rho1: -0.70903111887120
GAPW| local Eh = 1 center integrals: -51.33567300704419
Total energy: -72.44908990233073
outer SCF iter = 1 RMS gradient = 0.29E-06 energy = -72.4490899023
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000041498
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.449089902450623
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 573
TIME [fs] = 286.500000
CONSERVED QUANTITY [hartree] = -0.723977616044E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 108.58 106.67
ENERGY DRIFT PER ATOM [K] = 0.126989952923E+01 0.131323547093E+01
POTENTIAL ENERGY[hartree] = -0.724490899025E+02 -0.724471639457E+02
KINETIC ENERGY [hartree] = 0.494736234727E-01 0.481324030075E-01
TEMPERATURE [K] = 236.705 230.288
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000041164
1 OT DIIS 0.80E-01 14.9 0.00003946 -72.4519821057 -7.25E+01
Decoupling Energy: 0.0000041270
2 OT DIIS 0.80E-01 17.8 0.00002386 -72.4519831616 -1.06E-06
Decoupling Energy: 0.0000041356
3 OT DIIS 0.80E-01 17.4 0.00000828 -72.4519838142 -6.53E-07
Decoupling Energy: 0.0000041338
4 OT DIIS 0.80E-01 18.2 0.00000130 -72.4519839055 -9.13E-08
Decoupling Energy: 0.0000041339
5 OT DIIS 0.80E-01 18.0 0.00000023 -72.4519839083 -2.80E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0462067213 0.9537932787
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -175.5747393595 -174.6209370884
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000089924
Total charge density (r-space): -0.0000089924
Total Rho_soft + Rho0_soft (g-space): -0.0000092349
Overlap energy of the core charge distribution: 0.00000588283508
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.20743661162466
Hartree energy: 122.73640797839170
Exchange-correlation energy: -27.41697466083572
GAPW| Exc from hard and soft atomic rho1: -0.70977311451030
GAPW| local Eh = 1 center integrals: -51.33312256686125
Total energy: -72.45198390829007
outer SCF iter = 1 RMS gradient = 0.23E-06 energy = -72.4519839083
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000041339
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.451983908365165
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 574
TIME [fs] = 287.000000
CONSERVED QUANTITY [hartree] = -0.723977922303E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 108.37 106.67
ENERGY DRIFT PER ATOM [K] = 0.105499100918E+01 0.131278556769E+01
POTENTIAL ENERGY[hartree] = -0.724519839084E+02 -0.724471723429E+02
KINETIC ENERGY [hartree] = 0.523358256122E-01 0.481397260434E-01
TEMPERATURE [K] = 250.399 230.323
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000040755
1 OT DIIS 0.80E-01 14.6 0.00003728 -72.4543481972 -7.25E+01
Decoupling Energy: 0.0000040848
2 OT DIIS 0.80E-01 17.5 0.00002317 -72.4543491506 -9.53E-07
Decoupling Energy: 0.0000040927
3 OT DIIS 0.80E-01 17.8 0.00000787 -72.4543497895 -6.39E-07
Decoupling Energy: 0.0000040908
4 OT DIIS 0.80E-01 17.8 0.00000146 -72.4543498734 -8.39E-08
Decoupling Energy: 0.0000040909
5 OT DIIS 0.80E-01 18.5 0.00000025 -72.4543498769 -3.49E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0435636201 0.9564363799
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -176.1310843992 -175.1746390738
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000089454
Total charge density (r-space): -0.0000089454
Total Rho_soft + Rho0_soft (g-space): -0.0000091887
Overlap energy of the core charge distribution: 0.00000630488360
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.27722074597216
Hartree energy: 122.67965036001561
Exchange-correlation energy: -27.43807604088337
GAPW| Exc from hard and soft atomic rho1: -0.71199445678721
GAPW| local Eh = 1 center integrals: -51.32519275120590
Total energy: -72.45434987693933
outer SCF iter = 1 RMS gradient = 0.25E-06 energy = -72.4543498769
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000040909
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.454349877024057
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 575
TIME [fs] = 287.500000
CONSERVED QUANTITY [hartree] = -0.723978132022E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 107.40 106.67
ENERGY DRIFT PER ATOM [K] = 0.907827074272E+00 0.131208129205E+01
POTENTIAL ENERGY[hartree] = -0.724543498770E+02 -0.724471848255E+02
KINETIC ENERGY [hartree] = 0.546795884779E-01 0.481510997172E-01
TEMPERATURE [K] = 261.613 230.377
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000040155
1 OT DIIS 0.80E-01 14.1 0.00003570 -72.4558489454 -7.25E+01
Decoupling Energy: 0.0000040226
2 OT DIIS 0.80E-01 18.0 0.00002330 -72.4558498391 -8.94E-07
Decoupling Energy: 0.0000040294
3 OT DIIS 0.80E-01 18.4 0.00000726 -72.4558505364 -6.97E-07
Decoupling Energy: 0.0000040274
4 OT DIIS 0.80E-01 17.5 0.00000173 -72.4558506086 -7.22E-08
Decoupling Energy: 0.0000040276
5 OT DIIS 0.80E-01 18.2 0.00000031 -72.4558506135 -4.82E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0393729522 0.9606270478
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -177.0144319981 -176.0537960897
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000088606
Total charge density (r-space): -0.0000088606
Total Rho_soft + Rho0_soft (g-space): -0.0000091037
Overlap energy of the core charge distribution: 0.00000712746252
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.38911362908225
Hartree energy: 122.59031668370025
Exchange-correlation energy: -27.47131132968588
GAPW| Exc from hard and soft atomic rho1: -0.71553054091210
GAPW| local Eh = 1 center integrals: -51.31248214416867
Total energy: -72.45585061345587
outer SCF iter = 1 RMS gradient = 0.31E-06 energy = -72.4558506135
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000040276
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.455850613590613
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 576
TIME [fs] = 288.000000
CONSERVED QUANTITY [hartree] = -0.723978206311E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 107.70 106.67
ENERGY DRIFT PER ATOM [K] = 0.855696863370E+00 0.131128895797E+01
POTENTIAL ENERGY[hartree] = -0.724558506136E+02 -0.724471998703E+02
KINETIC ENERGY [hartree] = 0.561716212473E-01 0.481650242338E-01
TEMPERATURE [K] = 268.751 230.444
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000039467
1 OT DIIS 0.80E-01 14.8 0.00003578 -72.4563729337 -7.25E+01
Decoupling Energy: 0.0000039510
2 OT DIIS 0.80E-01 18.5 0.00002446 -72.4563738515 -9.18E-07
Decoupling Energy: 0.0000039560
3 OT DIIS 0.80E-01 18.2 0.00000620 -72.4563746863 -8.35E-07
Decoupling Energy: 0.0000039543
4 OT DIIS 0.80E-01 17.5 0.00000195 -72.4563747377 -5.14E-08
Decoupling Energy: 0.0000039546
5 OT DIIS 0.80E-01 17.7 0.00000037 -72.4563747437 -5.98E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0339866172 0.9660133828
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -178.1521166806 -177.1860945540
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000087438
Total charge density (r-space): -0.0000087438
Total Rho_soft + Rho0_soft (g-space): -0.0000089846
Overlap energy of the core charge distribution: 0.00000830366454
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.53378895052427
Hartree energy: 122.47586177968834
Exchange-correlation energy: -27.51393165843812
GAPW| Exc from hard and soft atomic rho1: -0.72008599024710
GAPW| local Eh = 1 center integrals: -51.29605208991647
Total energy: -72.45637474365877
outer SCF iter = 1 RMS gradient = 0.37E-06 energy = -72.4563747437
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000039546
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.456374743849395
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 577
TIME [fs] = 288.500000
CONSERVED QUANTITY [hartree] = -0.723978120077E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 107.85 106.67
ENERGY DRIFT PER ATOM [K] = 0.916209033468E+00 0.131060424407E+01
POTENTIAL ENERGY[hartree] = -0.724563747438E+02 -0.724472157713E+02
KINETIC ENERGY [hartree] = 0.567030794077E-01 0.481798215564E-01
TEMPERATURE [K] = 271.294 230.515
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000038584
1 OT DIIS 0.80E-01 14.7 0.00003823 -72.4560689554 -7.25E+01
Decoupling Energy: 0.0000038596
2 OT DIIS 0.80E-01 17.5 0.00002657 -72.4560700119 -1.06E-06
Decoupling Energy: 0.0000038616
3 OT DIIS 0.80E-01 17.1 0.00000586 -72.4560710289 -1.02E-06
Decoupling Energy: 0.0000038614
4 OT DIIS 0.80E-01 17.2 0.00000208 -72.4560710745 -4.56E-08
Decoupling Energy: 0.0000038615
5 OT DIIS 0.80E-01 17.3 0.00000041 -72.4560710812 -6.66E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0278768557 0.9721231443
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -179.4465883075 -178.4744565581
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000086052
Total charge density (r-space): -0.0000086052
Total Rho_soft + Rho0_soft (g-space): -0.0000088468
Overlap energy of the core charge distribution: 0.00000974461531
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.69853022545794
Hartree energy: 122.34620993324074
Exchange-correlation energy: -27.56226034722117
GAPW| Exc from hard and soft atomic rho1: -0.72525994466856
GAPW| local Eh = 1 center integrals: -51.27733665365416
Total energy: -72.45607108116413
outer SCF iter = 1 RMS gradient = 0.41E-06 energy = -72.4560710812
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000038615
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.456071081419211
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 578
TIME [fs] = 289.000000
CONSERVED QUANTITY [hartree] = -0.723977884175E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 104.40 106.67
ENERGY DRIFT PER ATOM [K] = 0.108174611282E+01 0.131020829574E+01
POTENTIAL ENERGY[hartree] = -0.724560710814E+02 -0.724472310919E+02
KINETIC ENERGY [hartree] = 0.564217111979E-01 0.481940808811E-01
TEMPERATURE [K] = 269.948 230.583
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000037673
1 OT DIIS 0.80E-01 14.3 0.00004250 -72.4553205955 -7.25E+01
Decoupling Energy: 0.0000037654
2 OT DIIS 0.80E-01 17.4 0.00002914 -72.4553218925 -1.30E-06
Decoupling Energy: 0.0000037639
3 OT DIIS 0.80E-01 17.1 0.00000719 -72.4553230840 -1.19E-06
Decoupling Energy: 0.0000037656
4 OT DIIS 0.80E-01 17.3 0.00000235 -72.4553231536 -6.96E-08
Decoupling Energy: 0.0000037655
5 OT DIIS 0.80E-01 17.4 0.00000045 -72.4553231622 -8.62E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0215889832 0.9784110168
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -180.7848603789 -179.8064409033
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000084587
Total charge density (r-space): -0.0000084587
Total Rho_soft + Rho0_soft (g-space): -0.0000087005
Overlap energy of the core charge distribution: 0.00001130339049
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 55.86849662497698
Hartree energy: 122.21276891305365
Exchange-correlation energy: -27.61204700570127
GAPW| Exc from hard and soft atomic rho1: -0.73058592615333
GAPW| local Eh = 1 center integrals: -51.25800303285163
Total energy: -72.45532316221933
outer SCF iter = 1 RMS gradient = 0.45E-06 energy = -72.4553231622
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000037655
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.455323162530050
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 579
TIME [fs] = 289.500000
CONSERVED QUANTITY [hartree] = -0.723977568431E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 104.01 106.67
ENERGY DRIFT PER ATOM [K] = 0.130331063705E+01 0.131019638269E+01
POTENTIAL ENERGY[hartree] = -0.724553231625E+02 -0.724472450678E+02
KINETIC ENERGY [hartree] = 0.557040847814E-01 0.482070515268E-01
TEMPERATURE [K] = 266.514 230.645
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000036982
1 OT DIIS 0.80E-01 14.0 0.00004708 -72.4546300734 -7.25E+01
Decoupling Energy: 0.0000036935
2 OT DIIS 0.80E-01 16.9 0.00003135 -72.4546316434 -1.57E-06
Decoupling Energy: 0.0000036893
3 OT DIIS 0.80E-01 17.4 0.00000893 -72.4546329508 -1.31E-06
Decoupling Energy: 0.0000036919
4 OT DIIS 0.80E-01 17.2 0.00000250 -72.4546330600 -1.09E-07
Decoupling Energy: 0.0000036918
5 OT DIIS 0.80E-01 17.7 0.00000047 -72.4546330700 -9.92E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0156831876 0.9843168124
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -182.0502715740 -181.0659464405
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000083211
Total charge density (r-space): -0.0000083211
Total Rho_soft + Rho0_soft (g-space): -0.0000085626
Overlap energy of the core charge distribution: 0.00001277898892
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.02836677987175
Hartree energy: 122.08722071490902
Exchange-correlation energy: -27.65891369460131
GAPW| Exc from hard and soft atomic rho1: -0.73558267272194
GAPW| local Eh = 1 center integrals: -51.23977293747367
Total energy: -72.45463306996146
outer SCF iter = 1 RMS gradient = 0.47E-06 energy = -72.4546330700
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000036918
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.454633070269892
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 580
TIME [fs] = 290.000000
CONSERVED QUANTITY [hartree] = -0.723977298887E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 104.52 106.66
ENERGY DRIFT PER ATOM [K] = 0.149245571215E+01 0.131051062291E+01
POTENTIAL ENERGY[hartree] = -0.724546330703E+02 -0.724472578058E+02
KINETIC ENERGY [hartree] = 0.550396835917E-01 0.482188319269E-01
TEMPERATURE [K] = 263.335 230.701
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000036528
1 OT DIIS 0.80E-01 13.9 0.00005016 -72.4544204473 -7.25E+01
Decoupling Energy: 0.0000036458
2 OT DIIS 0.80E-01 17.5 0.00003240 -72.4544222050 -1.76E-06
Decoupling Energy: 0.0000036396
3 OT DIIS 0.80E-01 17.9 0.00001001 -72.4544235319 -1.33E-06
Decoupling Energy: 0.0000036425
4 OT DIIS 0.80E-01 17.4 0.00000243 -72.4544236697 -1.38E-07
Decoupling Energy: 0.0000036423
5 OT DIIS 0.80E-01 17.9 0.00000047 -72.4544236792 -9.49E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0106719848 0.9893280152
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -183.1348564989 -182.1455202754
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000082082
Total charge density (r-space): -0.0000082082
Total Rho_soft + Rho0_soft (g-space): -0.0000084499
Overlap energy of the core charge distribution: 0.00001395471223
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.16411904590416
Hartree energy: 121.98028016475126
Exchange-correlation energy: -27.69883003391800
GAPW| Exc from hard and soft atomic rho1: -0.73981022729539
GAPW| local Eh = 1 center integrals: -51.22423254439733
Total energy: -72.45442367917730
outer SCF iter = 1 RMS gradient = 0.47E-06 energy = -72.4544236792
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000036424
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.454423679532027
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 581
TIME [fs] = 290.500000
CONSERVED QUANTITY [hartree] = -0.723977213330E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 106.67 106.66
ENERGY DRIFT PER ATOM [K] = 0.155249277695E+01 0.131092711543E+01
POTENTIAL ENERGY[hartree] = -0.724544236795E+02 -0.724472701395E+02
KINETIC ENERGY [hartree] = 0.548375980911E-01 0.482302239513E-01
TEMPERATURE [K] = 262.369 230.756
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000036007
1 OT DIIS 0.80E-01 14.8 0.00005058 -72.4548265978 -7.25E+01
Decoupling Energy: 0.0000035922
2 OT DIIS 0.80E-01 18.5 0.00003180 -72.4548283641 -1.77E-06
Decoupling Energy: 0.0000035848
3 OT DIIS 0.80E-01 17.6 0.00001023 -72.4548295906 -1.23E-06
Decoupling Energy: 0.0000035876
4 OT DIIS 0.80E-01 18.3 0.00000219 -72.4548297336 -1.43E-07
Decoupling Energy: 0.0000035873
5 OT DIIS 0.80E-01 17.8 0.00000044 -72.4548297415 -7.84E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0069639123 0.9930360877
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -183.9503021998 -182.9572579803
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000081318
Total charge density (r-space): -0.0000081318
Total Rho_soft + Rho0_soft (g-space): -0.0000083731
Overlap energy of the core charge distribution: 0.00001466662415
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.26464334084854
Hartree energy: 121.90059408757109
Exchange-correlation energy: -27.72854126008948
GAPW| Exc from hard and soft atomic rho1: -0.74292103376454
GAPW| local Eh = 1 center integrals: -51.21265550374481
Total energy: -72.45482974148928
outer SCF iter = 1 RMS gradient = 0.44E-06 energy = -72.4548297415
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000035874
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.454829741770951
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 582
TIME [fs] = 291.000000
CONSERVED QUANTITY [hartree] = -0.723977388122E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 108.42 106.66
ENERGY DRIFT PER ATOM [K] = 0.142983716785E+01 0.131113142823E+01
POTENTIAL ENERGY[hartree] = -0.724548297418E+02 -0.724472831285E+02
KINETIC ENERGY [hartree] = 0.552249316563E-01 0.482422423494E-01
TEMPERATURE [K] = 264.222 230.813
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000036085
1 OT DIIS 0.80E-01 14.4 0.00004813 -72.4555848113 -7.25E+01
Decoupling Energy: 0.0000035992
2 OT DIIS 0.80E-01 18.5 0.00002964 -72.4555863973 -1.59E-06
Decoupling Energy: 0.0000035912
3 OT DIIS 0.80E-01 18.3 0.00000972 -72.4555874307 -1.03E-06
Decoupling Energy: 0.0000035937
4 OT DIIS 0.80E-01 17.7 0.00000187 -72.4555875593 -1.29E-07
Decoupling Energy: 0.0000035934
5 OT DIIS 0.80E-01 17.9 0.00000039 -72.4555875650 -5.70E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0048257252 0.9951742748
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -184.4356142245 -183.4404318533
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000080963
Total charge density (r-space): -0.0000080963
Total Rho_soft + Rho0_soft (g-space): -0.0000083382
Overlap energy of the core charge distribution: 0.00001487132990
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.32279833291418
Hartree energy: 121.85400149302416
Exchange-correlation energy: -27.74586214657404
GAPW| Exc from hard and soft atomic rho1: -0.74469391745294
GAPW| local Eh = 1 center integrals: -51.20588215929740
Total energy: -72.45558756499037
outer SCF iter = 1 RMS gradient = 0.39E-06 energy = -72.4555875650
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000035934
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -72.455587565213008
*******************************************************************************
ENSEMBLE TYPE = NVT
STEP NUMBER = 583
TIME [fs] = 291.500000
CONSERVED QUANTITY [hartree] = -0.723977776737E+02
INSTANTANEOUS AVERAGES
CPU TIME [s] = 108.14 106.67
ENERGY DRIFT PER ATOM [K] = 0.115713770587E+01 0.131086728806E+01
POTENTIAL ENERGY[hartree] = -0.724555875652E+02 -0.724472973728E+02
KINETIC ENERGY [hartree] = 0.559426346239E-01 0.482554505695E-01
TEMPERATURE [K] = 267.656 230.876
*******************************************************************************
Number of electrons: 72
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 297
Number of independent orbital functions: 297
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 0.0000036050
1 OT DIIS 0.80E-01 14.5 0.00004409 -72.4561084098 -7.25E+01
Decoupling Energy: 0.0000035956
2 OT DIIS 0.80E-01 17.1 0.00002674 -72.4561097317 -1.32E-06
Decoupling Energy: 0.0000035878
3 OT DIIS 0.80E-01 17.4 0.00000894 -72.4561105563 -8.25E-07
Decoupling Energy: 0.0000035899
4 OT DIIS 0.80E-01 18.0 0.00000162 -72.4561106646 -1.08E-07
Decoupling Energy: 0.0000035895
5 OT DIIS 0.80E-01 18.0 0.00000035 -72.4561106688 -4.19E-09
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -71.0043704629 0.9956295371
Core density on regular grids: 72.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -184.5605793621 -183.5649417257
Total Rho_soft + Rho1_hard - Rho1_soft -72.0000080993
Total charge density (r-space): -0.0000080993
Total Rho_soft + Rho0_soft (g-space): -0.0000083407
Overlap energy of the core charge distribution: 0.00001466432351
Self energy of the core charge distribution: -170.93596403893423
Core Hamiltonian energy: 56.33570665940455
Hartree energy: 121.84324372560225
Exchange-correlation energy: -27.74979122317283
GAPW| Exc from hard and soft atomic rho1: -0.74504319985126
GAPW| local Eh = 1 center integrals: -51.20427725618986
Total energy: -72.45611066881786
outer SCF iter = 1 RMS gradient = 0.35E-06 energy = -72.4561106688
outer SCF loop converged in 1 iterations or 5 steps
Decoupling Energy: 0.0000035896
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