[CP2K-user] [CP2K:20326] WARNING in constraint.F:773 :: Shake NOT converged in 1000
zg z
zg94508z2024 at gmail.com
Fri Jun 14 11:23:10 UTC 2024
Dear all
I would used the collective variables(XYZ_DIAG) to control the sliding of
the interface, and it shows "Warning in constraint. F: 773:: Shake NOT
converted in 1000"when it slides in some position,and the position of
sliding is no longer the target. I uploaded my runtime file.
If anyone has any insight, please share it. That would be really helpful.
Best regards,
zgz
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GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_MOLOPT
GLOBAL| Potential file name POTENTIAL
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name g144
GLOBAL| Run type MD
GLOBAL| FFT library FFTW3
GLOBAL| Diagonalization library ELPA
GLOBAL| DGEMM library BLAS
GLOBAL| Minimum number of eigenvectors for ELPA usage 16
GLOBAL| Orthonormality check for eigenvectors DISABLED
GLOBAL| Matrix multiplication library COSMA
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Grid backend AUTO
GLOBAL| Global print level LOW
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 16
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE) default
GLOBAL| CPU model name Intel(R) Xeon(R) Platinum 8383C CPU @ 2.70GHz
GLOBAL| CPUID 1003
GLOBAL| Compiled for CPUID 0
*** HINT in environment.F:920 :: The compiler target flags (generic) used ***
*** to build this binary cannot exploit all extensions of this CPU model ***
*** (x86_avx512). Consider compiler target flags as part of FCFLAGS and ***
*** CFLAGS (ARCH file). ***
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 263598108 263598108 263598108 263598108
MEMORY| MemFree 132083560 132083560 132083560 132083560
MEMORY| Buffers 207172 207172 207172 207172
MEMORY| Cached 62016744 62016744 62016744 62016744
MEMORY| Slab 596904 596904 596904 596904
MEMORY| SReclaimable 352024 352024 352024 352024
MEMORY| MemLikelyFree 194659500 194659500 194659500 194659500
----------------------------------------------------------------------
COLVARS| COLVAR INPUT INDEX: 1
COLVARS| POSITION (Y) >>> POINTS: 1
COLVARS| INFORMATION ON DEFINED GEOMETRICAL POINTS
COLVARS| POINT Nr. 1 OF TYPE: GEO_CENTER
COLVARS| ATOMS BUILDING THE GEOMETRICAL POINT
COLVARS| ATOM: 3
COLVARS| ATOM: 4
COLVARS| ATOM: 7
COLVARS| ATOM: 8
COLVARS| ATOM: 11
COLVARS| ATOM: 12
COLVARS| ATOM: 15
COLVARS| ATOM: 16
COLVARS| ATOM: 19
COLVARS| ATOM: 20
COLVARS| ATOM: 23
COLVARS| ATOM: 24
COLVARS| ATOM: 27
COLVARS| ATOM: 28
COLVARS| ATOM: 31
COLVARS| ATOM: 32
COLVARS| ATOM: 35
COLVARS| ATOM: 36
COLVARS| ATOM: 39
COLVARS| ATOM: 40
COLVARS| ATOM: 43
COLVARS| ATOM: 44
COLVARS| ATOM: 47
COLVARS| ATOM: 48
COLVARS| ATOM: 51
COLVARS| ATOM: 52
COLVARS| ATOM: 55
COLVARS| ATOM: 56
COLVARS| ATOM: 59
COLVARS| ATOM: 60
COLVARS| ATOM: 63
COLVARS| ATOM: 64
COLVARS| ATOM: 67
COLVARS| ATOM: 68
COLVARS| ATOM: 71
COLVARS| ATOM: 72
COLVARS| ATOM: 75
COLVARS| ATOM: 76
COLVARS| ATOM: 79
COLVARS| ATOM: 80
COLVARS| ATOM: 83
COLVARS| ATOM: 84
COLVARS| ATOM: 87
COLVARS| ATOM: 88
COLVARS| ATOM: 91
COLVARS| ATOM: 92
COLVARS| ATOM: 95
COLVARS| ATOM: 96
COLVARS| ATOM: 99
COLVARS| ATOM: 100
COLVARS| ATOM: 103
COLVARS| ATOM: 104
COLVARS| ATOM: 107
COLVARS| ATOM: 108
COLVARS| ATOM: 111
COLVARS| ATOM: 112
COLVARS| ATOM: 115
COLVARS| ATOM: 116
COLVARS| ATOM: 119
COLVARS| ATOM: 120
COLVARS| ATOM: 123
COLVARS| ATOM: 124
COLVARS| ATOM: 127
COLVARS| ATOM: 128
COLVARS| ATOM: 131
COLVARS| ATOM: 132
COLVARS| ATOM: 135
COLVARS| ATOM: 136
COLVARS| ATOM: 139
COLVARS| ATOM: 140
COLVARS| ATOM: 143
COLVARS| ATOM: 144
----------------------------------------------------------------------
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000-2024) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
*******************************************************************************
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 1
- Atoms: 144
- Shell sets: 144
- Shells: 720
- Primitive Cartesian functions: 720
- Cartesian basis functions: 2016
- Spherical basis functions: 1872
Maximum angular momentum of- Orbital basis functions: 2
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 0
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 128
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-05
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.000000
added MOs 72 0
--------------------------------------------------------
Mixing method: BROYDEN_MIXING
charge density mixing in g-space
--------------------------------------------------------
Smear method: FERMI_DIRAC
Electronic temperature [K]: 300.0
Electronic temperature [a.u.]: 9.50E-04
Accuracy threshold: 1.00E-10
--------------------------------------------------------
No outer SCF
MD_PAR| Molecular dynamics protocol (MD input parameters)
MD_PAR| Ensemble type NVT
MD_PAR| Number of time steps 200
MD_PAR| Time step [fs] 1.000000
MD_PAR| Temperature [K] 298.150000
MD_PAR| Temperature tolerance [K] 0.000000
MD_PAR| Constraints activated
MD_PAR| Tolerance for shake 0.000001
MD_PAR| Print MD information every 1 step(s)
MD_PAR| File type Print frequency [steps] File names
MD_PAR| Coordinates 1 g144-pos-1.xyz
MD_PAR| Velocities 0 g144-vel-1.xyz
MD_PAR| Energies 1 g144-1.ener
MD_PAR| Dump 1 g144-1.restart
ROT| Rotational analysis information
ROT| Principal axes and moments of inertia [a.u.]
ROT| 1 2 3
ROT| Eigenvalues 1.88622162330E+08 2.37568543314E+08 3.61856044032E+08
ROT| x 0.999440113224 -0.033454321236 -0.000518140979
ROT| y 0.033432503407 0.997940385402 0.054747190799
ROT| z -0.001314456300 -0.054733861321 0.998500113485
ROT| Number of rotovibrational vectors 6
DOF| Calculation of degrees of freedom
DOF| Number of atoms 144
DOF| Number of intramolecular constraints 9
DOF| Number of intermolecular constraints 1
DOF| Invariants (translations + rotations) 3
DOF| Degrees of freedom 419
DOF| Restraints information
DOF| Number of intramolecular restraints 0
DOF| Number of intermolecular restraints 0
THERMOSTAT| Thermostat information for PARTICLES
THERMOSTAT| Type of thermostat Canonical Sampling/Velocity Rescaling
THERMOSTAT| CSVR time constant [fs] 200.000000
THERMOSTAT| Initial kinetic energy 0.000000000000E+00
THERMOSTAT| End of thermostat information for PARTICLES
MD_VEL| Velocities initialization
MD_VEL| Initial temperature [K] 298.150000
MD_VEL| COM velocity 0.0000000000 0.0000000000 0.0000000000
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Diag. 0.40E+00 4.9 0.92422677 -815.3830433946 -8.15E+02
2 Broy./Diag. 0.40E+00 5.7 0.01659368 -793.9718316817 2.14E+01
3 Broy./Diag. 0.40E+00 6.4 0.01881621 -816.5841112738 -2.26E+01
4 Broy./Diag. 0.40E+00 6.4 0.00123451 -822.3666593982 -5.78E+00
5 Broy./Diag. 0.40E+00 5.7 0.00072675 -820.8019613583 1.56E+00
6 Broy./Diag. 0.40E+00 5.6 0.00002929 -820.4797820245 3.22E-01
7 Broy./Diag. 0.40E+00 5.8 0.00004175 -820.4810665291 -1.28E-03
8 Broy./Diag. 0.40E+00 5.6 0.00004538 -820.4855047377 -4.44E-03
9 Broy./Diag. 0.40E+00 5.7 0.00004761 -820.4937754752 -8.27E-03
10 Broy./Diag. 0.40E+00 5.6 0.00003053 -820.5065130605 -1.27E-02
11 Broy./Diag. 0.40E+00 5.6 0.00000282 -820.5151844675 -8.67E-03
*** SCF run converged in 11 steps ***
Electronic density on regular grids: -575.9999999992 0.0000000008
Core density on regular grids: 575.9999999528 -0.0000000472
Total charge density on r-space grids: -0.0000000464
Total charge density g-space grids: -0.0000000464
Overlap energy of the core charge distribution: 0.00002649752064
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.69789628880039
Hartree energy: 748.81172516021525
Exchange-correlation energy: -252.45670592506582
Dispersion energy: -0.32698503475533
Electronic entropic energy: -0.00000000000016
Fermi energy: -0.08920713857466
Total energy: -820.51518446747548
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.515162484332677
MD_INI| MD initialization
MD_INI| Potential energy [hartree] -0.820515162484E+03
MD_INI| Kinetic energy [hartree] 0.197806965869E+00
MD_INI| Temperature [K] 298.150000
MD_INI| Cell volume [bohr^3] 4.252508912713E+04
MD_INI| Cell volume [ang^3] 6.301567980000E+03
MD_INI| Cell lengths [bohr] 2.78923577E+01 2.41554243E+01 6.31168528E+01
MD_INI| Cell lengths [ang] 1.47600000E+01 1.27825000E+01 3.34000000E+01
MD_INI| Cell angles [deg] 9.00000000E+01 9.00000000E+01 9.00000000E+01
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.3 0.92478025 -815.3784482404 -8.15E+02
2 Broy./Diag. 0.40E+00 5.8 0.02158844 -793.9559420043 2.14E+01
3 Broy./Diag. 0.40E+00 5.9 0.01904275 -816.5660377764 -2.26E+01
4 Broy./Diag. 0.40E+00 5.9 0.00149537 -822.3718172675 -5.81E+00
5 Broy./Diag. 0.40E+00 5.7 0.00078784 -820.8001624544 1.57E+00
6 Broy./Diag. 0.40E+00 5.8 0.00003222 -820.4720838273 3.28E-01
7 Broy./Diag. 0.40E+00 5.8 0.00004464 -820.4728723004 -7.88E-04
8 Broy./Diag. 0.40E+00 6.0 0.00004505 -820.4774073582 -4.54E-03
9 Broy./Diag. 0.40E+00 5.8 0.00005245 -820.4856156041 -8.21E-03
10 Broy./Diag. 0.40E+00 5.6 0.00003561 -820.4980338497 -1.24E-02
11 Broy./Diag. 0.40E+00 6.4 0.00000950 -820.5069124662 -8.88E-03
*** SCF run converged in 11 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999529 -0.0000000471
Total charge density on r-space grids: -0.0000000464
Total charge density g-space grids: -0.0000000464
Overlap energy of the core charge distribution: 0.00002678106337
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.71320504407163
Hartree energy: 748.80644938318778
Exchange-correlation energy: -252.45846214185053
Dispersion energy: -0.32699007848389
Electronic entropic energy: -0.00000000000025
Fermi energy: -0.08948284568890
Total energy: -820.50691246620238
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.507132340125281
MD| ***************************************************************************
MD| Step number 1
MD| Time [fs] 1.000000
MD| Conserved quantity [hartree] -0.820317104374E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 139.737119 139.737119
MD| Energy drift per atom [K] 0.550729212571E+00 0.000000000000E+00
MD| Potential energy [hartree] -0.820507132340E+03 -0.820507132340E+03
MD| Kinetic energy [hartree] 0.192119046054E+00 0.192119046054E+00
MD| Temperature [K] 289.576726 289.576726
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 810
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.2 0.92524224 -815.3654527672 -8.15E+02
2 Broy./Diag. 0.40E+00 5.4 0.02708655 -793.9130882754 2.15E+01
3 Broy./Diag. 0.40E+00 5.5 0.01929413 -816.5161262132 -2.26E+01
4 Broy./Diag. 0.40E+00 5.4 0.00176518 -822.3822554501 -5.87E+00
5 Broy./Diag. 0.40E+00 5.6 0.00085138 -820.7940518073 1.59E+00
6 Broy./Diag. 0.40E+00 5.5 0.00004837 -820.4508715738 3.43E-01
7 Broy./Diag. 0.40E+00 5.7 0.00004669 -820.4503489449 5.23E-04
8 Broy./Diag. 0.40E+00 5.7 0.00005062 -820.4550894229 -4.74E-03
9 Broy./Diag. 0.40E+00 5.4 0.00005519 -820.4632406996 -8.15E-03
10 Broy./Diag. 0.40E+00 6.1 0.00004142 -820.4750792233 -1.18E-02
11 Broy./Diag. 0.40E+00 6.2 0.00001181 -820.4844842112 -9.40E-03
12 Broy./Diag. 0.40E+00 6.4 0.00000500 -820.4856064838 -1.12E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999532 -0.0000000468
Total charge density on r-space grids: -0.0000000461
Total charge density g-space grids: -0.0000000461
Overlap energy of the core charge distribution: 0.00002756840090
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.75309710585816
Hartree energy: 748.79233872454461
Exchange-correlation energy: -252.46296319287597
Dispersion energy: -0.32696523556101
Electronic entropic energy: -0.00000000000037
Fermi energy: -0.08955349846766
Total energy: -820.48560648382431
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.485032754333361
MD| ***************************************************************************
MD| Step number 2
MD| Time [fs] 2.000000
MD| Conserved quantity [hartree] -0.820316499646E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 74.210021 106.973570
MD| Energy drift per atom [K] 0.187682454874E+01 0.938412274370E+00
MD| Potential energy [hartree] -0.820485032754E+03 -0.820496082547E+03
MD| Kinetic energy [hartree] 0.171685598999E+00 0.181902322527E+00
MD| Temperature [K] 258.777850 274.177288
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 811
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.9 0.92565581 -815.3473395305 -8.15E+02
2 Broy./Diag. 0.40E+00 6.2 0.03170643 -793.8562078896 2.15E+01
3 Broy./Diag. 0.40E+00 6.0 0.01958899 -816.4473048745 -2.26E+01
4 Broy./Diag. 0.40E+00 5.8 0.00214804 -822.3875125418 -5.94E+00
5 Broy./Diag. 0.40E+00 5.7 0.00090860 -820.7825370122 1.60E+00
6 Broy./Diag. 0.40E+00 6.8 0.00006988 -820.4213255876 3.61E-01
7 Broy./Diag. 0.40E+00 6.2 0.00004809 -820.4190968282 2.23E-03
8 Broy./Diag. 0.40E+00 5.1 0.00005649 -820.4240123768 -4.92E-03
9 Broy./Diag. 0.40E+00 5.8 0.00005658 -820.4321995650 -8.19E-03
10 Broy./Diag. 0.40E+00 5.9 0.00004609 -820.4435971522 -1.14E-02
11 Broy./Diag. 0.40E+00 6.1 0.00001284 -820.4534623109 -9.87E-03
12 Broy./Diag. 0.40E+00 6.2 0.00000542 -820.4547511573 -1.29E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999994 0.0000000006
Core density on regular grids: 575.9999999532 -0.0000000468
Total charge density on r-space grids: -0.0000000462
Total charge density g-space grids: -0.0000000462
Overlap energy of the core charge distribution: 0.00002865205257
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.80512701619693
Hartree energy: 748.77629000473769
Exchange-correlation energy: -252.46813596481189
Dispersion energy: -0.32691941129002
Electronic entropic energy: -0.00000000000045
Fermi energy: -0.09009454969324
Total energy: -820.45475115730551
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.454275475306190
MD| ***************************************************************************
MD| Step number 3
MD| Time [fs] 3.000000
MD| Conserved quantity [hartree] -0.820315770831E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 76.893413 96.946851
MD| Energy drift per atom [K] 0.347502959962E+01 0.178395138279E+01
MD| Potential energy [hartree] -0.820454275475E+03 -0.820482146857E+03
MD| Kinetic energy [hartree] 0.141877738389E+00 0.168560794481E+00
MD| Temperature [K] 213.849131 254.067902
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 811
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.6 0.92600744 -815.3285148042 -8.15E+02
2 Broy./Diag. 0.40E+00 5.9 0.03529698 -793.8025498825 2.15E+01
3 Broy./Diag. 0.40E+00 5.9 0.01989549 -816.3768792347 -2.26E+01
4 Broy./Diag. 0.40E+00 5.7 0.00245086 -822.3836154253 -6.01E+00
5 Broy./Diag. 0.40E+00 5.6 0.00095835 -820.7673835673 1.62E+00
6 Broy./Diag. 0.40E+00 5.9 0.00009484 -820.3903099036 3.77E-01
7 Broy./Diag. 0.40E+00 5.7 0.00004915 -820.3863989693 3.91E-03
8 Broy./Diag. 0.40E+00 5.7 0.00006048 -820.3913991061 -5.00E-03
9 Broy./Diag. 0.40E+00 5.7 0.00005764 -820.3996733204 -8.27E-03
10 Broy./Diag. 0.40E+00 5.9 0.00004936 -820.4108215729 -1.11E-02
11 Broy./Diag. 0.40E+00 5.8 0.00001345 -820.4209665136 -1.01E-02
12 Broy./Diag. 0.40E+00 5.8 0.00000574 -820.4224110680 -1.44E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999532 -0.0000000468
Total charge density on r-space grids: -0.0000000462
Total charge density g-space grids: -0.0000000462
Overlap energy of the core charge distribution: 0.00002972590163
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.84986908927783
Hartree energy: 748.76682229254038
Exchange-correlation energy: -252.47112532207953
Dispersion energy: -0.32686539944836
Electronic entropic energy: -0.00000000000052
Fermi energy: -0.09096976078358
Total energy: -820.42241106799918
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.421996189732909
MD| ***************************************************************************
MD| Step number 4
MD| Time [fs] 4.000000
MD| Conserved quantity [hartree] -0.820314952669E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 74.596191 91.359186
MD| Energy drift per atom [K] 0.526916016530E+01 0.265525357842E+01
MD| Potential energy [hartree] -0.820421996190E+03 -0.820467109190E+03
MD| Kinetic energy [hartree] 0.110566234909E+00 0.154062154588E+00
MD| Temperature [K] 166.654004 232.214428
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 811
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.3 0.92621331 -815.3131454205 -8.15E+02
2 Broy./Diag. 0.40E+00 5.7 0.03757725 -793.7681336943 2.15E+01
3 Broy./Diag. 0.40E+00 5.9 0.02009152 -816.3213876001 -2.26E+01
4 Broy./Diag. 0.40E+00 5.7 0.00263035 -822.3742209540 -6.05E+00
5 Broy./Diag. 0.40E+00 5.3 0.00099077 -820.7526970147 1.62E+00
6 Broy./Diag. 0.40E+00 5.5 0.00011136 -820.3644617043 3.88E-01
7 Broy./Diag. 0.40E+00 5.9 0.00005015 -820.3592264789 5.24E-03
8 Broy./Diag. 0.40E+00 5.6 0.00006319 -820.3642294934 -5.00E-03
9 Broy./Diag. 0.40E+00 5.8 0.00005870 -820.3725752687 -8.35E-03
10 Broy./Diag. 0.40E+00 5.5 0.00005161 -820.3836132582 -1.10E-02
11 Broy./Diag. 0.40E+00 5.7 0.00001367 -820.3938848456 -1.03E-02
12 Broy./Diag. 0.40E+00 5.9 0.00000600 -820.3954576174 -1.57E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999532 -0.0000000468
Total charge density on r-space grids: -0.0000000461
Total charge density g-space grids: -0.0000000461
Overlap energy of the core charge distribution: 0.00003047296119
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.87032857938334
Hartree energy: 748.77159828868434
Exchange-correlation energy: -252.46945627238165
Dispersion energy: -0.32681723188361
Electronic entropic energy: -0.00000000000073
Fermi energy: -0.09155395822072
Total energy: -820.39545761742750
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.395086660360562
MD| ***************************************************************************
MD| Step number 5
MD| Time [fs] 5.000000
MD| Conserved quantity [hartree] -0.820314216802E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 73.168222 87.720993
MD| Energy drift per atom [K] 0.688282769221E+01 0.350076840118E+01
MD| Potential energy [hartree] -0.820395086660E+03 -0.820452704684E+03
MD| Kinetic energy [hartree] 0.864189277910E-01 0.140533509228E+00
MD| Temperature [K] 130.257310 211.823004
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.4 0.92630206 -815.3042365231 -8.15E+02
2 Broy./Diag. 0.40E+00 5.3 0.03848775 -793.7635152928 2.15E+01
3 Broy./Diag. 0.40E+00 5.6 0.02019043 -816.2931435146 -2.25E+01
4 Broy./Diag. 0.40E+00 5.8 0.00266634 -822.3655858531 -6.07E+00
5 Broy./Diag. 0.40E+00 5.8 0.00100876 -820.7427717021 1.62E+00
6 Broy./Diag. 0.40E+00 5.5 0.00011484 -820.3489958324 3.94E-01
7 Broy./Diag. 0.40E+00 5.8 0.00005122 -820.3430317797 5.96E-03
8 Broy./Diag. 0.40E+00 6.0 0.00006502 -820.3479898283 -4.96E-03
9 Broy./Diag. 0.40E+00 6.1 0.00005983 -820.3563455918 -8.36E-03
10 Broy./Diag. 0.40E+00 5.9 0.00005344 -820.3673537446 -1.10E-02
11 Broy./Diag. 0.40E+00 6.2 0.00001368 -820.3776444703 -1.03E-02
12 Broy./Diag. 0.40E+00 6.1 0.00000618 -820.3793034048 -1.66E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999532 -0.0000000468
Total charge density on r-space grids: -0.0000000461
Total charge density g-space grids: -0.0000000461
Overlap energy of the core charge distribution: 0.00003066149051
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.85635178559437
Hartree energy: 748.79426418141020
Exchange-correlation energy: -252.46202077405911
Dispersion energy: -0.32678780505977
Electronic entropic energy: -0.00000000000090
Fermi energy: -0.09169426302947
Total energy: -820.37930340481523
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.378961207002021
MD| ***************************************************************************
MD| Step number 6
MD| Time [fs] 6.000000
MD| Conserved quantity [hartree] -0.820313905577E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 75.300175 85.650857
MD| Energy drift per atom [K] 0.756530640925E+01 0.417819140252E+01
MD| Potential energy [hartree] -0.820378961207E+03 -0.820440414104E+03
MD| Kinetic energy [hartree] 0.702060668140E-01 0.128812268826E+00
MD| Temperature [K] 105.820029 194.155842
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.3 0.92625344 -815.3023638065 -8.15E+02
2 Broy./Diag. 0.40E+00 5.8 0.03795997 -793.7909831395 2.15E+01
3 Broy./Diag. 0.40E+00 5.9 0.02016117 -816.2951137824 -2.25E+01
4 Broy./Diag. 0.40E+00 5.7 0.00255105 -822.3604151240 -6.07E+00
5 Broy./Diag. 0.40E+00 5.8 0.00100617 -820.7385795085 1.62E+00
6 Broy./Diag. 0.40E+00 5.8 0.00011705 -820.3448025524 3.94E-01
7 Broy./Diag. 0.40E+00 6.0 0.00005252 -820.3387794508 6.02E-03
8 Broy./Diag. 0.40E+00 6.0 0.00006629 -820.3436783919 -4.90E-03
9 Broy./Diag. 0.40E+00 6.0 0.00006138 -820.3519771991 -8.30E-03
10 Broy./Diag. 0.40E+00 5.7 0.00005476 -820.3630144193 -1.10E-02
11 Broy./Diag. 0.40E+00 5.8 0.00001371 -820.3732404730 -1.02E-02
12 Broy./Diag. 0.40E+00 5.9 0.00000629 -820.3749334496 -1.69E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999533 -0.0000000467
Total charge density on r-space grids: -0.0000000460
Total charge density g-space grids: -0.0000000460
Overlap energy of the core charge distribution: 0.00003025413073
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.80530003310434
Hartree energy: 748.83596700027988
Exchange-correlation energy: -252.44830490600788
Dispersion energy: -0.32678437694963
Electronic entropic energy: -0.00000000000092
Fermi energy: -0.09141895337208
Total energy: -820.37493344963389
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.374605404856197
MD| ***************************************************************************
MD| Step number 7
MD| Time [fs] 7.000000
MD| Conserved quantity [hartree] -0.820313537361E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 75.634385 84.219932
MD| Energy drift per atom [K] 0.837275894959E+01 0.477741533782E+01
MD| Potential energy [hartree] -0.820374605405E+03 -0.820431012862E+03
MD| Kinetic energy [hartree] 0.672878412258E-01 0.120023064883E+00
MD| Temperature [K] 101.421453 180.908072
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.8 0.92607620 -815.3060884469 -8.15E+02
2 Broy./Diag. 0.40E+00 5.4 0.03602303 -793.8428471817 2.15E+01
3 Broy./Diag. 0.40E+00 5.7 0.02014074 -816.3230732548 -2.25E+01
4 Broy./Diag. 0.40E+00 5.6 0.00229371 -822.3585979379 -6.04E+00
5 Broy./Diag. 0.40E+00 5.9 0.00099289 -820.7397270329 1.62E+00
6 Broy./Diag. 0.40E+00 6.7 0.00011828 -820.3507648723 3.89E-01
7 Broy./Diag. 0.40E+00 6.0 0.00005396 -820.3452499805 5.51E-03
8 Broy./Diag. 0.40E+00 6.1 0.00006702 -820.3500771367 -4.83E-03
9 Broy./Diag. 0.40E+00 6.1 0.00006368 -820.3582553116 -8.18E-03
10 Broy./Diag. 0.40E+00 6.0 0.00005539 -820.3693845588 -1.11E-02
11 Broy./Diag. 0.40E+00 5.9 0.00001334 -820.3794746354 -1.01E-02
12 Broy./Diag. 0.40E+00 5.8 0.00000669 -820.3811540618 -1.68E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999532 -0.0000000468
Total charge density on r-space grids: -0.0000000461
Total charge density g-space grids: -0.0000000461
Overlap energy of the core charge distribution: 0.00002940692379
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.72799877632156
Hartree energy: 748.88955032004390
Exchange-correlation energy: -252.43078327302962
Dispersion energy: -0.32680783786987
Electronic entropic energy: -0.00000000000101
Fermi energy: -0.09094172259266
Total energy: -820.38115406180168
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.380826795322605
MD| ***************************************************************************
MD| Step number 8
MD| Time [fs] 8.000000
MD| Conserved quantity [hartree] -0.820313743492E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 76.188818 83.216043
MD| Energy drift per atom [K] 0.792073797319E+01 0.517033066724E+01
MD| Potential energy [hartree] -0.820380826795E+03 -0.820424739603E+03
MD| Kinetic energy [hartree] 0.736219605986E-01 0.114222926848E+00
MD| Temperature [K] 110.968729 172.165654
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.2 0.92580142 -815.3122742634 -8.15E+02
2 Broy./Diag. 0.40E+00 5.6 0.03281459 -793.9063542922 2.14E+01
3 Broy./Diag. 0.40E+00 5.7 0.02014692 -816.3651855984 -2.25E+01
4 Broy./Diag. 0.40E+00 5.8 0.00216143 -822.3559890775 -5.99E+00
5 Broy./Diag. 0.40E+00 5.7 0.00096855 -820.7424715051 1.61E+00
6 Broy./Diag. 0.40E+00 5.5 0.00011622 -820.3618436108 3.81E-01
7 Broy./Diag. 0.40E+00 5.7 0.00005449 -820.3571525197 4.69E-03
8 Broy./Diag. 0.40E+00 5.8 0.00006705 -820.3618991352 -4.75E-03
9 Broy./Diag. 0.40E+00 6.0 0.00006608 -820.3699316549 -8.03E-03
10 Broy./Diag. 0.40E+00 6.3 0.00005557 -820.3812232357 -1.13E-02
11 Broy./Diag. 0.40E+00 5.9 0.00001261 -820.3911137979 -9.89E-03
12 Broy./Diag. 0.40E+00 6.4 0.00000717 -820.3927505034 -1.64E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999994 0.0000000006
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000460
Total charge density g-space grids: -0.0000000460
Overlap energy of the core charge distribution: 0.00002839424499
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.63814156619515
Hartree energy: 748.94845105230320
Exchange-correlation energy: -252.41137728002610
Dispersion energy: -0.32685278187637
Electronic entropic energy: -0.00000000000116
Fermi energy: -0.09061904109227
Total energy: -820.39275050335073
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.392414854793401
MD| ***************************************************************************
MD| Step number 9
MD| Time [fs] 9.000000
MD| Conserved quantity [hartree] -0.820313695732E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 75.086000 82.312705
MD| Energy drift per atom [K] 0.802547114889E+01 0.548756849853E+01
MD| Potential energy [hartree] -0.820392414855E+03 -0.820421147965E+03
MD| Kinetic energy [hartree] 0.867621405129E-01 0.111171728366E+00
MD| Temperature [K] 130.774627 167.566651
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.6 0.92551365 -815.3174898013 -8.15E+02
2 Broy./Diag. 0.40E+00 5.7 0.02846054 -793.9646717267 2.14E+01
3 Broy./Diag. 0.40E+00 5.9 0.02007488 -816.4082897096 -2.24E+01
4 Broy./Diag. 0.40E+00 6.1 0.00206449 -822.3500069849 -5.94E+00
5 Broy./Diag. 0.40E+00 5.8 0.00094296 -820.7442385465 1.61E+00
6 Broy./Diag. 0.40E+00 5.7 0.00011215 -820.3734740272 3.71E-01
7 Broy./Diag. 0.40E+00 6.4 0.00005557 -820.3695999648 3.87E-03
8 Broy./Diag. 0.40E+00 6.0 0.00006645 -820.3742586550 -4.66E-03
9 Broy./Diag. 0.40E+00 6.1 0.00006801 -820.3821528832 -7.89E-03
10 Broy./Diag. 0.40E+00 6.3 0.00005555 -820.3936323791 -1.15E-02
11 Broy./Diag. 0.40E+00 6.1 0.00001340 -820.4033168572 -9.68E-03
12 Broy./Diag. 0.40E+00 6.3 0.00000750 -820.4049028369 -1.59E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999533 -0.0000000467
Total charge density on r-space grids: -0.0000000460
Total charge density g-space grids: -0.0000000460
Overlap energy of the core charge distribution: 0.00002750610897
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.55688420989043
Hartree energy: 749.00045013055808
Exchange-correlation energy: -252.39421371723489
Dispersion energy: -0.32690951199487
Electronic entropic energy: -0.00000000000124
Fermi energy: -0.09050158036555
Total energy: -820.40490283686381
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.404556776863956
MD| ***************************************************************************
MD| Step number 10
MD| Time [fs] 10.000000
MD| Conserved quantity [hartree] -0.820314018147E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 77.440925 81.825527
MD| Energy drift per atom [K] 0.731845383126E+01 0.567065703181E+01
MD| Potential energy [hartree] -0.820404556777E+03 -0.820419488846E+03
MD| Kinetic energy [hartree] 0.100380324619E+00 0.110092587991E+00
MD| Temperature [K] 151.301010 165.940087
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.6 0.92526641 -815.3188078712 -8.15E+02
2 Broy./Diag. 0.40E+00 5.6 0.02592103 -794.0045052891 2.13E+01
3 Broy./Diag. 0.40E+00 5.9 0.01998736 -816.4391280138 -2.24E+01
4 Broy./Diag. 0.40E+00 5.9 0.00222413 -822.3398079352 -5.90E+00
5 Broy./Diag. 0.40E+00 5.7 0.00092238 -820.7423068332 1.60E+00
6 Broy./Diag. 0.40E+00 5.1 0.00011687 -820.3803092483 3.62E-01
7 Broy./Diag. 0.40E+00 6.8 0.00005603 -820.3769511766 3.36E-03
8 Broy./Diag. 0.40E+00 6.2 0.00006552 -820.3815480553 -4.60E-03
9 Broy./Diag. 0.40E+00 5.8 0.00006896 -820.3893635103 -7.82E-03
10 Broy./Diag. 0.40E+00 6.0 0.00005546 -820.4009712000 -1.16E-02
11 Broy./Diag. 0.40E+00 5.6 0.00001321 -820.4105128968 -9.54E-03
12 Broy./Diag. 0.40E+00 5.9 0.00000762 -820.4120650982 -1.55E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999533 -0.0000000467
Total charge density on r-space grids: -0.0000000461
Total charge density g-space grids: -0.0000000461
Overlap energy of the core charge distribution: 0.00002696297859
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.49858466402327
Hartree energy: 749.03874246924056
Exchange-correlation energy: -252.38131055548359
Dispersion energy: -0.32696718478817
Electronic entropic energy: -0.00000000000127
Fermi energy: -0.09049383138082
Total energy: -820.41206509822121
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.411713642862992
MD| ***************************************************************************
MD| Step number 11
MD| Time [fs] 11.000000
MD| Conserved quantity [hartree] -0.820313894451E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 75.580452 81.257793
MD| Energy drift per atom [K] 0.758970364290E+01 0.584511581463E+01
MD| Potential energy [hartree] -0.820411713643E+03 -0.820418782009E+03
MD| Kinetic energy [hartree] 0.108593478829E+00 0.109956305340E+00
MD| Temperature [K] 163.680513 165.734671
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.5 0.92498105 -815.3150588990 -8.15E+02
2 Broy./Diag. 0.40E+00 5.6 0.02605878 -794.0176170855 2.13E+01
3 Broy./Diag. 0.40E+00 5.5 0.01997988 -816.4512018506 -2.24E+01
4 Broy./Diag. 0.40E+00 6.0 0.00239152 -822.3289927098 -5.88E+00
5 Broy./Diag. 0.40E+00 5.9 0.00089464 -820.7374904800 1.59E+00
6 Broy./Diag. 0.40E+00 6.2 0.00013374 -820.3807267240 3.57E-01
7 Broy./Diag. 0.40E+00 5.8 0.00005594 -820.3774163826 3.31E-03
8 Broy./Diag. 0.40E+00 6.3 0.00006607 -820.3820022411 -4.59E-03
9 Broy./Diag. 0.40E+00 6.2 0.00006888 -820.3898192877 -7.82E-03
10 Broy./Diag. 0.40E+00 6.0 0.00005595 -820.4014101897 -1.16E-02
11 Broy./Diag. 0.40E+00 5.9 0.00001253 -820.4109314760 -9.52E-03
12 Broy./Diag. 0.40E+00 6.1 0.00000756 -820.4124751729 -1.54E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999533 -0.0000000467
Total charge density on r-space grids: -0.0000000460
Total charge density g-space grids: -0.0000000460
Overlap energy of the core charge distribution: 0.00002686730781
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.47468048865403
Hartree energy: 749.05616744828603
Exchange-correlation energy: -252.37519131334437
Dispersion energy: -0.32701720957184
Electronic entropic energy: -0.00000000000128
Fermi energy: -0.09054060451513
Total energy: -820.41247517286024
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.412138440664876
MD| ***************************************************************************
MD| Step number 12
MD| Time [fs] 12.000000
MD| Conserved quantity [hartree] -0.820314049854E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 76.611806 80.870627
MD| Energy drift per atom [K] 0.724892350853E+01 0.596209978913E+01
MD| Potential energy [hartree] -0.820412138441E+03 -0.820418228379E+03
MD| Kinetic energy [hartree] 0.107939007465E+00 0.109788197184E+00
MD| Temperature [K] 162.694043 165.481285
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.6 0.92506244 -815.3067622251 -8.15E+02
2 Broy./Diag. 0.40E+00 5.5 0.02782114 -794.0054174138 2.13E+01
3 Broy./Diag. 0.40E+00 5.9 0.01998104 -816.4431498506 -2.24E+01
4 Broy./Diag. 0.40E+00 6.0 0.00247642 -822.3204321873 -5.88E+00
5 Broy./Diag. 0.40E+00 5.8 0.00090998 -820.7305386268 1.59E+00
6 Broy./Diag. 0.40E+00 5.9 0.00014294 -820.3743097373 3.56E-01
7 Broy./Diag. 0.40E+00 5.7 0.00005573 -820.3705911267 3.72E-03
8 Broy./Diag. 0.40E+00 6.1 0.00006726 -820.3752283825 -4.64E-03
9 Broy./Diag. 0.40E+00 5.9 0.00006743 -820.3831329993 -7.90E-03
10 Broy./Diag. 0.40E+00 6.2 0.00005660 -820.3945629525 -1.14E-02
11 Broy./Diag. 0.40E+00 5.4 0.00001177 -820.4041745370 -9.61E-03
12 Broy./Diag. 0.40E+00 6.8 0.00000737 -820.4057339912 -1.56E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999535 -0.0000000465
Total charge density on r-space grids: -0.0000000458
Total charge density g-space grids: -0.0000000458
Overlap energy of the core charge distribution: 0.00002719828200
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.48220066611918
Hartree energy: 749.05516059724755
Exchange-correlation energy: -252.37492596770738
Dispersion energy: -0.32705503095736
Electronic entropic energy: -0.00000000000128
Fermi energy: -0.09068530105484
Total energy: -820.40573399120774
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.405432088147904
MD| ***************************************************************************
MD| Step number 13
MD| Time [fs] 13.000000
MD| Conserved quantity [hartree] -0.820313711688E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 76.848392 80.561225
MD| Energy drift per atom [K] 0.799048088357E+01 0.611812910408E+01
MD| Potential energy [hartree] -0.820405432088E+03 -0.820417244048E+03
MD| Kinetic energy [hartree] 0.100829370434E+00 0.109099056665E+00
MD| Temperature [K] 151.977847 164.442559
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.5 0.92523938 -815.2960145398 -8.15E+02
2 Broy./Diag. 0.40E+00 5.7 0.02890694 -793.9746585090 2.13E+01
3 Broy./Diag. 0.40E+00 5.7 0.02000324 -816.4210069518 -2.24E+01
4 Broy./Diag. 0.40E+00 5.9 0.00247408 -822.3166424370 -5.90E+00
5 Broy./Diag. 0.40E+00 5.8 0.00093475 -820.7242167587 1.59E+00
6 Broy./Diag. 0.40E+00 5.7 0.00014413 -820.3644294114 3.60E-01
7 Broy./Diag. 0.40E+00 5.6 0.00005507 -820.3599985002 4.43E-03
8 Broy./Diag. 0.40E+00 5.8 0.00006842 -820.3647181353 -4.72E-03
9 Broy./Diag. 0.40E+00 6.1 0.00006531 -820.3727620444 -8.04E-03
10 Broy./Diag. 0.40E+00 6.1 0.00005711 -820.3839619360 -1.12E-02
11 Broy./Diag. 0.40E+00 5.6 0.00001186 -820.3937154026 -9.75E-03
12 Broy./Diag. 0.40E+00 6.0 0.00000722 -820.3953107137 -1.60E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000459
Total charge density g-space grids: -0.0000000459
Overlap energy of the core charge distribution: 0.00002783511810
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.51509227501731
Hartree energy: 749.03785337770978
Exchange-correlation energy: -252.38006222287530
Dispersion energy: -0.32708052449299
Electronic entropic energy: -0.00000000000131
Fermi energy: -0.09108408937588
Total energy: -820.39531071371482
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.395047571110922
MD| ***************************************************************************
MD| Step number 14
MD| Time [fs] 14.000000
MD| Conserved quantity [hartree] -0.820313736981E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 75.132126 80.173432
MD| Energy drift per atom [K] 0.793501622479E+01 0.624790675556E+01
MD| Potential energy [hartree] -0.820395047571E+03 -0.820415658586E+03
MD| Kinetic energy [hartree] 0.907457708210E-01 0.107788107676E+00
MD| Temperature [K] 136.779064 162.466595
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.4 0.92555214 -815.2857339205 -8.15E+02
2 Broy./Diag. 0.40E+00 5.8 0.02921287 -793.9382481871 2.13E+01
3 Broy./Diag. 0.40E+00 6.0 0.01999252 -816.3932240637 -2.25E+01
4 Broy./Diag. 0.40E+00 5.9 0.00239535 -822.3169072008 -5.92E+00
5 Broy./Diag. 0.40E+00 5.9 0.00095574 -820.7197530637 1.60E+00
6 Broy./Diag. 0.40E+00 5.8 0.00013823 -820.3542862674 3.65E-01
7 Broy./Diag. 0.40E+00 5.5 0.00005429 -820.3490714216 5.21E-03
8 Broy./Diag. 0.40E+00 6.0 0.00006916 -820.3538806424 -4.81E-03
9 Broy./Diag. 0.40E+00 6.1 0.00006418 -820.3620689601 -8.19E-03
10 Broy./Diag. 0.40E+00 6.1 0.00005694 -820.3730477986 -1.10E-02
11 Broy./Diag. 0.40E+00 6.2 0.00001263 -820.3829471775 -9.90E-03
12 Broy./Diag. 0.40E+00 6.0 0.00000687 -820.3845841886 -1.64E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000459
Total charge density g-space grids: -0.0000000459
Overlap energy of the core charge distribution: 0.00002856974465
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.55687102132299
Hartree energy: 749.01404774427169
Exchange-correlation energy: -252.38729424380739
Dispersion energy: -0.32709582597308
Electronic entropic energy: -0.00000000000142
Fermi energy: -0.09137590873784
Total energy: -820.38458418863297
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.384347506232302
MD| ***************************************************************************
MD| Step number 15
MD| Time [fs] 15.000000
MD| Conserved quantity [hartree] -0.820313429033E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 76.199152 79.908480
MD| Energy drift per atom [K] 0.861030912049E+01 0.640540024656E+01
MD| Potential energy [hartree] -0.820384347506E+03 -0.820413571181E+03
MD| Kinetic energy [hartree] 0.815194012018E-01 0.106036860578E+00
MD| Temperature [K] 122.872364 159.826980
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 5.2 0.92576770 -815.2788470043 -8.15E+02
2 Broy./Diag. 0.40E+00 6.4 0.02884663 -793.9078510367 2.14E+01
3 Broy./Diag. 0.40E+00 5.8 0.01995192 -816.3703388125 -2.25E+01
4 Broy./Diag. 0.40E+00 5.8 0.00226041 -822.3217184748 -5.95E+00
5 Broy./Diag. 0.40E+00 5.6 0.00098835 -820.7197099599 1.60E+00
6 Broy./Diag. 0.40E+00 5.7 0.00012669 -820.3484835038 3.71E-01
7 Broy./Diag. 0.40E+00 5.8 0.00005355 -820.3426235552 5.86E-03
8 Broy./Diag. 0.40E+00 5.8 0.00006913 -820.3474980349 -4.87E-03
9 Broy./Diag. 0.40E+00 5.8 0.00006380 -820.3557887683 -8.29E-03
10 Broy./Diag. 0.40E+00 5.7 0.00005612 -820.3665907218 -1.08E-02
11 Broy./Diag. 0.40E+00 6.0 0.00001330 -820.3766165713 -1.00E-02
12 Broy./Diag. 0.40E+00 5.8 0.00000630 -820.3782964201 -1.68E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000459
Total charge density g-space grids: -0.0000000459
Overlap energy of the core charge distribution: 0.00002917308399
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.59535314421828
Hartree energy: 748.98953621634291
Exchange-correlation energy: -252.39496860809118
Dispersion energy: -0.32710489141611
Electronic entropic energy: -0.00000000000140
Fermi energy: -0.09147635705994
Total energy: -820.37829642005397
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.378067171711677
MD| ***************************************************************************
MD| Step number 16
MD| Time [fs] 16.000000
MD| Conserved quantity [hartree] -0.820313599311E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 76.010376 79.664848
MD| Energy drift per atom [K] 0.823690990523E+01 0.651986960022E+01
MD| Potential energy [hartree] -0.820378067172E+03 -0.820411352180E+03
MD| Kinetic energy [hartree] 0.767284458499E-01 0.104205084657E+00
MD| Temperature [K] 115.651064 157.065985
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.7 0.92585918 -815.2773177665 -8.15E+02
2 Broy./Diag. 0.40E+00 5.8 0.02988051 -793.8939056393 2.14E+01
3 Broy./Diag. 0.40E+00 5.5 0.01988418 -816.3593870331 -2.25E+01
4 Broy./Diag. 0.40E+00 5.8 0.00208941 -822.3303637164 -5.97E+00
5 Broy./Diag. 0.40E+00 5.8 0.00103810 -820.7244727422 1.61E+00
6 Broy./Diag. 0.40E+00 5.9 0.00011194 -820.3489849757 3.75E-01
7 Broy./Diag. 0.40E+00 6.1 0.00005304 -820.3428053831 6.18E-03
8 Broy./Diag. 0.40E+00 5.6 0.00007078 -820.3477219920 -4.92E-03
9 Broy./Diag. 0.40E+00 5.8 0.00006290 -820.3560521782 -8.33E-03
10 Broy./Diag. 0.40E+00 6.1 0.00005621 -820.3667290612 -1.07E-02
11 Broy./Diag. 0.40E+00 6.1 0.00001374 -820.3768569359 -1.01E-02
12 Broy./Diag. 0.40E+00 6.2 0.00000595 -820.3785578522 -1.70E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000459
Total charge density g-space grids: -0.0000000459
Overlap energy of the core charge distribution: 0.00002945410638
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.61685085348097
Hartree energy: 748.97294055696716
Exchange-correlation energy: -252.40012600858313
Dispersion energy: -0.32711125395361
Electronic entropic energy: -0.00000000000117
Fermi energy: -0.09137032158192
Total energy: -820.37855785217391
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.378322351502788
MD| ***************************************************************************
MD| Step number 17
MD| Time [fs] 17.000000
MD| Conserved quantity [hartree] -0.820313651752E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 75.848787 79.440374
MD| Energy drift per atom [K] 0.812191458208E+01 0.661410754033E+01
MD| Potential energy [hartree] -0.820378322352E+03 -0.820409409249E+03
MD| Kinetic energy [hartree] 0.764335894395E-01 0.102571467291E+00
MD| Temperature [K] 115.206634 154.603670
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.6 0.92579548 -815.2815217426 -8.15E+02
2 Broy./Diag. 0.40E+00 5.8 0.02973032 -793.8997157153 2.14E+01
3 Broy./Diag. 0.40E+00 6.4 0.02015529 -816.3640934878 -2.25E+01
4 Broy./Diag. 0.40E+00 6.4 0.00212897 -822.3426987194 -5.98E+00
5 Broy./Diag. 0.40E+00 5.8 0.00107120 -820.7342310370 1.61E+00
6 Broy./Diag. 0.40E+00 5.7 0.00010389 -820.3567246906 3.78E-01
7 Broy./Diag. 0.40E+00 5.7 0.00005304 -820.3506440050 6.08E-03
8 Broy./Diag. 0.40E+00 5.8 0.00007208 -820.3555775031 -4.93E-03
9 Broy./Diag. 0.40E+00 5.7 0.00006145 -820.3638738241 -8.30E-03
10 Broy./Diag. 0.40E+00 5.8 0.00005563 -820.3744851617 -1.06E-02
11 Broy./Diag. 0.40E+00 5.7 0.00001366 -820.3846828406 -1.02E-02
12 Broy./Diag. 0.40E+00 5.4 0.00000577 -820.3863774959 -1.69E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000459
Total charge density g-space grids: -0.0000000459
Overlap energy of the core charge distribution: 0.00002933812774
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.61756612880095
Hartree energy: 748.96647384420316
Exchange-correlation energy: -252.40218779122696
Dispersion energy: -0.32711756157197
Electronic entropic energy: -0.00000000000091
Fermi energy: -0.09114621051028
Total energy: -820.38637749585860
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.386117386075171
MD| ***************************************************************************
MD| Step number 18
MD| Time [fs] 18.000000
MD| Conserved quantity [hartree] -0.820314092162E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 75.282724 79.209394
MD| Energy drift per atom [K] 0.715614740090E+01 0.664422086592E+01
MD| Potential energy [hartree] -0.820386117386E+03 -0.820408115257E+03
MD| Kinetic energy [hartree] 0.850375069832E-01 0.101597358385E+00
MD| Temperature [K] 128.175126 153.135418
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.5 0.92559879 -815.2900977185 -8.15E+02
2 Broy./Diag. 0.40E+00 5.6 0.03078772 -793.9225397756 2.14E+01
3 Broy./Diag. 0.40E+00 5.8 0.02044336 -816.3817035433 -2.25E+01
4 Broy./Diag. 0.40E+00 5.8 0.00223605 -822.3569933877 -5.98E+00
5 Broy./Diag. 0.40E+00 5.8 0.00107785 -820.7469318384 1.61E+00
6 Broy./Diag. 0.40E+00 5.9 0.00009329 -820.3695420439 3.77E-01
7 Broy./Diag. 0.40E+00 5.9 0.00005335 -820.3639882718 5.55E-03
8 Broy./Diag. 0.40E+00 5.7 0.00007249 -820.3689230837 -4.93E-03
9 Broy./Diag. 0.40E+00 6.0 0.00005932 -820.3771241784 -8.20E-03
10 Broy./Diag. 0.40E+00 6.0 0.00005460 -820.3877500011 -1.06E-02
11 Broy./Diag. 0.40E+00 6.1 0.00001326 -820.3979622486 -1.02E-02
12 Broy./Diag. 0.40E+00 6.2 0.00000589 -820.3996148509 -1.65E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000460
Total charge density g-space grids: -0.0000000460
Overlap energy of the core charge distribution: 0.00002889760998
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.59911838337246
Hartree energy: 748.97042184282577
Exchange-correlation energy: -252.40091767488730
Dispersion energy: -0.32712484560822
Electronic entropic energy: -0.00000000000073
Fermi energy: -0.09104490299825
Total energy: -820.39961485087827
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.399314895318867
MD| ***************************************************************************
MD| Step number 19
MD| Time [fs] 19.000000
MD| Conserved quantity [hartree] -0.820314584032E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 75.982633 79.039564
MD| Energy drift per atom [K] 0.607753491615E+01 0.661439528962E+01
MD| Potential energy [hartree] -0.820399314895E+03 -0.820407652080E+03
MD| Kinetic energy [hartree] 0.992854796306E-01 0.101475680556E+00
MD| Temperature [K] 149.650775 152.952016
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.6 0.92541302 -815.3002550305 -8.15E+02
2 Broy./Diag. 0.40E+00 5.7 0.03313454 -793.9539119358 2.13E+01
3 Broy./Diag. 0.40E+00 5.8 0.02042105 -816.4055012367 -2.25E+01
4 Broy./Diag. 0.40E+00 5.8 0.00227008 -822.3708946780 -5.97E+00
5 Broy./Diag. 0.40E+00 6.2 0.00105857 -820.7597357808 1.61E+00
6 Broy./Diag. 0.40E+00 6.8 0.00008905 -820.3838244157 3.76E-01
7 Broy./Diag. 0.40E+00 5.8 0.00005391 -820.3791084447 4.72E-03
8 Broy./Diag. 0.40E+00 5.8 0.00007199 -820.3840216086 -4.91E-03
9 Broy./Diag. 0.40E+00 5.9 0.00005665 -820.3920978804 -8.08E-03
10 Broy./Diag. 0.40E+00 6.0 0.00005304 -820.4028233349 -1.07E-02
11 Broy./Diag. 0.40E+00 5.7 0.00001292 -820.4129882284 -1.02E-02
12 Broy./Diag. 0.40E+00 5.9 0.00000581 -820.4145682307 -1.58E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999535 -0.0000000465
Total charge density on r-space grids: -0.0000000458
Total charge density g-space grids: -0.0000000458
Overlap energy of the core charge distribution: 0.00002831199895
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.56995413701054
Hartree energy: 748.98118651859886
Exchange-correlation energy: -252.39746346959407
Dispersion energy: -0.32713227450851
Electronic entropic energy: -0.00000000000060
Fermi energy: -0.09102059960846
Total energy: -820.41456823068518
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.414215696099632
MD| ***************************************************************************
MD| Step number 20
MD| Time [fs] 20.000000
MD| Conserved quantity [hartree] -0.820315043857E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 76.404836 78.907828
MD| Energy drift per atom [K] 0.506919469519E+01 0.653713525990E+01
MD| Potential energy [hartree] -0.820414215696E+03 -0.820407980260E+03
MD| Kinetic energy [hartree] 0.115539339585E+00 0.102178863508E+00
MD| Temperature [K] 174.149853 154.011908
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.3 0.92556144 -815.3087721087 -8.15E+02
2 Broy./Diag. 0.40E+00 5.9 0.03452377 -793.9824947547 2.13E+01
3 Broy./Diag. 0.40E+00 5.9 0.02023563 -816.4271502932 -2.24E+01
4 Broy./Diag. 0.40E+00 5.5 0.00240384 -822.3818495264 -5.95E+00
5 Broy./Diag. 0.40E+00 5.7 0.00102065 -820.7696994857 1.61E+00
6 Broy./Diag. 0.40E+00 5.9 0.00010067 -820.3955604113 3.74E-01
7 Broy./Diag. 0.40E+00 5.8 0.00005436 -820.3917662810 3.79E-03
8 Broy./Diag. 0.40E+00 5.9 0.00007068 -820.3966299557 -4.86E-03
9 Broy./Diag. 0.40E+00 5.5 0.00005514 -820.4045820206 -7.95E-03
10 Broy./Diag. 0.40E+00 6.0 0.00005146 -820.4154802676 -1.09E-02
11 Broy./Diag. 0.40E+00 5.9 0.00001244 -820.4255463156 -1.01E-02
12 Broy./Diag. 0.40E+00 6.0 0.00000548 -820.4270435480 -1.50E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000459
Total charge density g-space grids: -0.0000000459
Overlap energy of the core charge distribution: 0.00002779946959
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.54247579166315
Hartree energy: 748.99255429915547
Exchange-correlation energy: -252.39382178595042
Dispersion energy: -0.32713819812907
Electronic entropic energy: -0.00000000000049
Fermi energy: -0.09081033483401
Total energy: -820.42704354798218
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.426634224337818
MD| ***************************************************************************
MD| Step number 21
MD| Time [fs] 21.000000
MD| Conserved quantity [hartree] -0.820315629122E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 75.001527 78.721813
MD| Energy drift per atom [K] 0.378577980064E+01 0.640611833326E+01
MD| Potential energy [hartree] -0.820426634224E+03 -0.820408868544E+03
MD| Kinetic energy [hartree] 0.127488312380E+00 0.103384075359E+00
MD| Temperature [K] 192.160272 155.828496
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.5 0.92563894 -815.3130991861 -8.15E+02
2 Broy./Diag. 0.40E+00 5.6 0.03486351 -793.9995934193 2.13E+01
3 Broy./Diag. 0.40E+00 5.7 0.01993969 -816.4395696541 -2.24E+01
4 Broy./Diag. 0.40E+00 5.8 0.00241153 -822.3876134238 -5.95E+00
5 Broy./Diag. 0.40E+00 5.1 0.00099346 -820.7742823472 1.61E+00
6 Broy./Diag. 0.40E+00 6.1 0.00010600 -820.4013194305 3.73E-01
7 Broy./Diag. 0.40E+00 6.6 0.00005459 -820.3982853198 3.03E-03
8 Broy./Diag. 0.40E+00 6.0 0.00006826 -820.4030897213 -4.80E-03
9 Broy./Diag. 0.40E+00 6.0 0.00005915 -820.4109640085 -7.87E-03
10 Broy./Diag. 0.40E+00 6.0 0.00005102 -820.4220437509 -1.11E-02
11 Broy./Diag. 0.40E+00 6.1 0.00001194 -820.4320070491 -9.96E-03
12 Broy./Diag. 0.40E+00 5.8 0.00000630 -820.4334301677 -1.42E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000459
Total charge density g-space grids: -0.0000000459
Overlap energy of the core charge distribution: 0.00002752093092
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.52515246898508
Hartree energy: 749.00076294843734
Exchange-correlation energy: -252.39109020410538
Dispersion energy: -0.32714144772695
Electronic entropic energy: -0.00000000000043
Fermi energy: -0.09059129526572
Total energy: -820.43343016767005
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.432971728052166
MD| ***************************************************************************
MD| Step number 22
MD| Time [fs] 22.000000
MD| Conserved quantity [hartree] -0.820315858910E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 75.293454 78.565979
MD| Energy drift per atom [K] 0.328188238715E+01 0.626410760844E+01
MD| Potential energy [hartree] -0.820432971728E+03 -0.820409964144E+03
MD| Kinetic energy [hartree] 0.134169902306E+00 0.104783431129E+00
MD| Temperature [K] 202.231282 157.937714
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.4 0.92564317 -815.3122246289 -8.15E+02
2 Broy./Diag. 0.40E+00 5.7 0.03413596 -794.0004917489 2.13E+01
3 Broy./Diag. 0.40E+00 5.8 0.01991615 -816.4403106471 -2.24E+01
4 Broy./Diag. 0.40E+00 5.9 0.00228491 -822.3875639165 -5.95E+00
5 Broy./Diag. 0.40E+00 5.8 0.00099392 -820.7731109203 1.61E+00
6 Broy./Diag. 0.40E+00 6.0 0.00009918 -820.4003797568 3.73E-01
7 Broy./Diag. 0.40E+00 5.9 0.00005665 -820.3977299113 2.65E-03
8 Broy./Diag. 0.40E+00 6.1 0.00006507 -820.4025005255 -4.77E-03
9 Broy./Diag. 0.40E+00 5.6 0.00006088 -820.4103678093 -7.87E-03
10 Broy./Diag. 0.40E+00 6.1 0.00005199 -820.4215503394 -1.12E-02
11 Broy./Diag. 0.40E+00 5.8 0.00001143 -820.4314611463 -9.91E-03
12 Broy./Diag. 0.40E+00 6.0 0.00000613 -820.4328384047 -1.38E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000459
Total charge density g-space grids: -0.0000000459
Overlap energy of the core charge distribution: 0.00002754441134
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.52404621680580
Hartree energy: 749.00196226368985
Exchange-correlation energy: -252.39059128388817
Dispersion energy: -0.32714169147893
Electronic entropic energy: -0.00000000000040
Fermi energy: -0.09047057604336
Total energy: -820.43283840465108
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.432357332052334
MD| ***************************************************************************
MD| Step number 23
MD| Time [fs] 23.000000
MD| Conserved quantity [hartree] -0.820316084497E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 75.868610 78.448702
MD| Energy drift per atom [K] 0.278719629345E+01 0.611293755127E+01
MD| Potential energy [hartree] -0.820432357332E+03 -0.820410937761E+03
MD| Kinetic energy [hartree] 0.133866980648E+00 0.106047933282E+00
MD| Temperature [K] 201.774695 159.843670
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.6 0.92570519 -815.3066921561 -8.15E+02
2 Broy./Diag. 0.40E+00 5.7 0.03239958 -793.9867504596 2.13E+01
3 Broy./Diag. 0.40E+00 5.8 0.01981372 -816.4306833982 -2.24E+01
4 Broy./Diag. 0.40E+00 5.8 0.00204059 -822.3817211752 -5.95E+00
5 Broy./Diag. 0.40E+00 5.5 0.00100206 -820.7667680975 1.61E+00
6 Broy./Diag. 0.40E+00 5.3 0.00008220 -820.3936045446 3.73E-01
7 Broy./Diag. 0.40E+00 6.8 0.00005792 -820.3908730830 2.73E-03
8 Broy./Diag. 0.40E+00 6.5 0.00006115 -820.3956673997 -4.79E-03
9 Broy./Diag. 0.40E+00 5.9 0.00005969 -820.4036092945 -7.94E-03
10 Broy./Diag. 0.40E+00 6.0 0.00005444 -820.4147736807 -1.12E-02
11 Broy./Diag. 0.40E+00 5.8 0.00001088 -820.4246974236 -9.92E-03
12 Broy./Diag. 0.40E+00 5.8 0.00000500 -820.4260670143 -1.37E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000459
Total charge density g-space grids: -0.0000000459
Overlap energy of the core charge distribution: 0.00002783493033
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.53729717849728
Hartree energy: 748.99690350815945
Exchange-correlation energy: -252.39201442000945
Dispersion energy: -0.32713966166249
Electronic entropic energy: -0.00000000000040
Fermi energy: -0.09061098098337
Total energy: -820.42606701427587
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.425600767073888
MD| ***************************************************************************
MD| Step number 24
MD| Time [fs] 24.000000
MD| Conserved quantity [hartree] -0.820316111461E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 76.033724 78.348078
MD| Energy drift per atom [K] 0.272806871975E+01 0.597190134995E+01
MD| Potential energy [hartree] -0.820425600767E+03 -0.820411548719E+03
MD| Kinetic energy [hartree] 0.125714139078E+00 0.106867358523E+00
MD| Temperature [K] 189.486100 161.078771
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.3 0.92579492 -815.2984329087 -8.15E+02
2 Broy./Diag. 0.40E+00 5.4 0.03066598 -793.9647457623 2.13E+01
3 Broy./Diag. 0.40E+00 5.6 0.01968423 -816.4159621656 -2.25E+01
4 Broy./Diag. 0.40E+00 5.9 0.00216473 -822.3718252800 -5.96E+00
5 Broy./Diag. 0.40E+00 5.9 0.00100673 -820.7575891808 1.61E+00
6 Broy./Diag. 0.40E+00 5.9 0.00009039 -820.3840001022 3.74E-01
7 Broy./Diag. 0.40E+00 5.9 0.00005838 -820.3808058714 3.19E-03
8 Broy./Diag. 0.40E+00 5.9 0.00005696 -820.3856739955 -4.87E-03
9 Broy./Diag. 0.40E+00 5.7 0.00005796 -820.3937440443 -8.07E-03
10 Broy./Diag. 0.40E+00 6.1 0.00005718 -820.4047910220 -1.10E-02
11 Broy./Diag. 0.40E+00 6.0 0.00001023 -820.4147885176 -1.00E-02
12 Broy./Diag. 0.40E+00 6.0 0.00000588 -820.4161787302 -1.39E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000459
Total charge density g-space grids: -0.0000000459
Overlap energy of the core charge distribution: 0.00002826856686
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.55834319190456
Hartree energy: 748.98829384299358
Exchange-correlation energy: -252.39456557383835
Dispersion energy: -0.32713700560030
Electronic entropic energy: -0.00000000000046
Fermi energy: -0.09080563677898
Total energy: -820.41617873016446
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.415751001732474
MD| ***************************************************************************
MD| Step number 25
MD| Time [fs] 25.000000
MD| Conserved quantity [hartree] -0.820316115520E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 75.173039 78.221076
MD| Energy drift per atom [K] 0.271916743210E+01 0.584179199324E+01
MD| Potential energy [hartree] -0.820415751002E+03 -0.820411716810E+03
MD| Kinetic energy [hartree] 0.115307774413E+00 0.107204975159E+00
MD| Temperature [K] 173.800820 161.587653
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.4 0.92586689 -815.2898467226 -8.15E+02
2 Broy./Diag. 0.40E+00 5.7 0.03168942 -793.9431015485 2.13E+01
3 Broy./Diag. 0.40E+00 5.8 0.01967927 -816.4021603967 -2.25E+01
4 Broy./Diag. 0.40E+00 5.7 0.00225192 -822.3599625908 -5.96E+00
5 Broy./Diag. 0.40E+00 5.1 0.00100651 -820.7479411896 1.61E+00
6 Broy./Diag. 0.40E+00 6.4 0.00009740 -820.3746396408 3.73E-01
7 Broy./Diag. 0.40E+00 6.4 0.00005822 -820.3707919124 3.85E-03
8 Broy./Diag. 0.40E+00 6.0 0.00005460 -820.3757507096 -4.96E-03
9 Broy./Diag. 0.40E+00 6.0 0.00005794 -820.3839716211 -8.22E-03
10 Broy./Diag. 0.40E+00 6.1 0.00005931 -820.3948649419 -1.09E-02
11 Broy./Diag. 0.40E+00 5.9 0.00001030 -820.4049581754 -1.01E-02
12 Broy./Diag. 0.40E+00 5.8 0.00000642 -820.4063788438 -1.42E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999533 -0.0000000467
Total charge density on r-space grids: -0.0000000461
Total charge density g-space grids: -0.0000000461
Overlap energy of the core charge distribution: 0.00002868977965
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.57760258446717
Hartree energy: 748.98093308162481
Exchange-correlation energy: -252.39666665589169
Dispersion energy: -0.32713508954054
Electronic entropic energy: -0.00000000000054
Fermi energy: -0.09094478058491
Total energy: -820.40637884375178
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.405996180922330
MD| ***************************************************************************
MD| Step number 26
MD| Time [fs] 26.000000
MD| Conserved quantity [hartree] -0.820315980331E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 75.794497 78.127746
MD| Energy drift per atom [K] 0.301562094816E+01 0.573309310689E+01
MD| Potential energy [hartree] -0.820405996181E+03 -0.820411496786E+03
MD| Kinetic energy [hartree] 0.105718674748E+00 0.107147809759E+00
MD| Temperature [K] 159.347386 161.501489
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.5 0.92583666 -815.2832443707 -8.15E+02
2 Broy./Diag. 0.40E+00 5.5 0.03193416 -793.9298392921 2.14E+01
3 Broy./Diag. 0.40E+00 5.9 0.01963860 -816.3949974348 -2.25E+01
4 Broy./Diag. 0.40E+00 5.8 0.00223607 -822.3493196582 -5.95E+00
5 Broy./Diag. 0.40E+00 5.9 0.00101054 -820.7407883550 1.61E+00
6 Broy./Diag. 0.40E+00 5.8 0.00009742 -820.3688103655 3.72E-01
7 Broy./Diag. 0.40E+00 5.9 0.00005787 -820.3643385419 4.47E-03
8 Broy./Diag. 0.40E+00 5.9 0.00005535 -820.3693661102 -5.03E-03
9 Broy./Diag. 0.40E+00 5.7 0.00005822 -820.3777149711 -8.35E-03
10 Broy./Diag. 0.40E+00 6.1 0.00006114 -820.3884729322 -1.08E-02
11 Broy./Diag. 0.40E+00 5.9 0.00001115 -820.3986484209 -1.02E-02
12 Broy./Diag. 0.40E+00 6.1 0.00000638 -820.4000981203 -1.45E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000459
Total charge density g-space grids: -0.0000000459
Overlap energy of the core charge distribution: 0.00002895031232
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.58723945520171
Hartree energy: 748.97822751695981
Exchange-correlation energy: -252.39731800593313
Dispersion energy: -0.32713458261416
Electronic entropic energy: -0.00000000000065
Fermi energy: -0.09105916723033
Total energy: -820.40009812026449
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.399754781913657
MD| ***************************************************************************
MD| Step number 27
MD| Time [fs] 27.000000
MD| Conserved quantity [hartree] -0.820316110076E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 75.662966 78.036458
MD| Energy drift per atom [K] 0.273110490806E+01 0.562190835879E+01
MD| Potential energy [hartree] -0.820399754782E+03 -0.820411061897E+03
MD| Kinetic energy [hartree] 0.988329516358E-01 0.106839852050E+00
MD| Temperature [K] 148.968690 161.037311
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.2 0.92574251 -815.2798640219 -8.15E+02
2 Broy./Diag. 0.40E+00 5.6 0.03127285 -793.9300464019 2.13E+01
3 Broy./Diag. 0.40E+00 5.6 0.01957348 -816.3964977303 -2.25E+01
4 Broy./Diag. 0.40E+00 6.7 0.00211417 -822.3417899357 -5.95E+00
5 Broy./Diag. 0.40E+00 5.7 0.00101459 -820.7372858263 1.60E+00
6 Broy./Diag. 0.40E+00 5.6 0.00008997 -820.3675372451 3.70E-01
7 Broy./Diag. 0.40E+00 5.8 0.00005755 -820.3626309732 4.91E-03
8 Broy./Diag. 0.40E+00 6.0 0.00005566 -820.3676940276 -5.06E-03
9 Broy./Diag. 0.40E+00 6.0 0.00005989 -820.3761209294 -8.43E-03
10 Broy./Diag. 0.40E+00 5.9 0.00006236 -820.3867893594 -1.07E-02
11 Broy./Diag. 0.40E+00 6.0 0.00001125 -820.3970120552 -1.02E-02
12 Broy./Diag. 0.40E+00 5.9 0.00000632 -820.3984837436 -1.47E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999532 -0.0000000468
Total charge density on r-space grids: -0.0000000461
Total charge density g-space grids: -0.0000000461
Overlap energy of the core charge distribution: 0.00002897356684
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.58078179071913
Hartree energy: 748.98417402986274
Exchange-correlation energy: -252.39519214465355
Dispersion energy: -0.32713493890331
Electronic entropic energy: -0.00000000000075
Fermi energy: -0.09112157841097
Total energy: -820.39848374359929
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.398167775792217
MD| ***************************************************************************
MD| Step number 28
MD| Time [fs] 28.000000
MD| Conserved quantity [hartree] -0.820316138781E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 75.526936 77.946832
MD| Energy drift per atom [K] 0.266815911804E+01 0.551641731447E+01
MD| Potential energy [hartree] -0.820398167776E+03 -0.820410601393E+03
MD| Kinetic energy [hartree] 0.971878729706E-01 0.106495138512E+00
MD| Temperature [K] 146.489100 160.517732
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.4 0.92557176 -815.2798233814 -8.15E+02
2 Broy./Diag. 0.40E+00 6.0 0.02977891 -793.9439108456 2.13E+01
3 Broy./Diag. 0.40E+00 5.9 0.01957187 -816.4058388759 -2.25E+01
4 Broy./Diag. 0.40E+00 6.0 0.00209501 -822.3388469137 -5.93E+00
5 Broy./Diag. 0.40E+00 5.8 0.00101527 -820.7379406586 1.60E+00
6 Broy./Diag. 0.40E+00 6.0 0.00008523 -820.3706750280 3.67E-01
7 Broy./Diag. 0.40E+00 6.0 0.00005736 -820.3655951609 5.08E-03
8 Broy./Diag. 0.40E+00 5.8 0.00005694 -820.3706476924 -5.05E-03
9 Broy./Diag. 0.40E+00 6.1 0.00006123 -820.3790890109 -8.44E-03
10 Broy./Diag. 0.40E+00 5.8 0.00006254 -820.3897266785 -1.06E-02
11 Broy./Diag. 0.40E+00 5.9 0.00001101 -820.3999546985 -1.02E-02
12 Broy./Diag. 0.40E+00 5.9 0.00000639 -820.4014440812 -1.49E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000459
Total charge density g-space grids: -0.0000000459
Overlap energy of the core charge distribution: 0.00002876786803
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.55873189891975
Hartree energy: 748.99847456273369
Exchange-correlation energy: -252.39040357969867
Dispersion energy: -0.32713427687774
Electronic entropic energy: -0.00000000000071
Fermi energy: -0.09098897873484
Total energy: -820.40144408124581
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.401142902676156
MD| ***************************************************************************
MD| Step number 29
MD| Time [fs] 29.000000
MD| Conserved quantity [hartree] -0.820316214663E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 75.895863 77.876109
MD| Energy drift per atom [K] 0.250175822059E+01 0.541246355262E+01
MD| Potential energy [hartree] -0.820401142903E+03 -0.820410275238E+03
MD| Kinetic energy [hartree] 0.100488479940E+00 0.106288012354E+00
MD| Temperature [K] 151.464030 160.205535
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.9 0.92537315 -815.2822041914 -8.15E+02
2 Broy./Diag. 0.40E+00 6.3 0.02750726 -793.9676063882 2.13E+01
3 Broy./Diag. 0.40E+00 5.7 0.01953842 -816.4193611973 -2.25E+01
4 Broy./Diag. 0.40E+00 5.6 0.00203746 -822.3410481844 -5.92E+00
5 Broy./Diag. 0.40E+00 5.8 0.00100040 -820.7421101846 1.60E+00
6 Broy./Diag. 0.40E+00 5.7 0.00008807 -820.3766012788 3.66E-01
7 Broy./Diag. 0.40E+00 5.8 0.00005754 -820.3716061673 5.00E-03
8 Broy./Diag. 0.40E+00 6.1 0.00005738 -820.3765954319 -4.99E-03
9 Broy./Diag. 0.40E+00 6.1 0.00006224 -820.3849842734 -8.39E-03
10 Broy./Diag. 0.40E+00 5.7 0.00006198 -820.3956600410 -1.07E-02
11 Broy./Diag. 0.40E+00 6.1 0.00001129 -820.4058532247 -1.02E-02
12 Broy./Diag. 0.40E+00 5.8 0.00000633 -820.4073634255 -1.51E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999535 -0.0000000465
Total charge density on r-space grids: -0.0000000458
Total charge density g-space grids: -0.0000000458
Overlap energy of the core charge distribution: 0.00002841186056
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.52580895590938
Hartree energy: 749.01879673221720
Exchange-correlation energy: -252.38372627232843
Dispersion energy: -0.32712979891903
Electronic entropic energy: -0.00000000000056
Fermi energy: -0.09064475817293
Total energy: -820.40736342545131
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.407060208811686
MD| ***************************************************************************
MD| Step number 30
MD| Time [fs] 30.000000
MD| Conserved quantity [hartree] -0.820316439417E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 76.037673 77.814828
MD| Energy drift per atom [K] 0.200890083368E+01 0.529901146198E+01
MD| Potential energy [hartree] -0.820407060209E+03 -0.820410168070E+03
MD| Kinetic energy [hartree] 0.106562067255E+00 0.106297147518E+00
MD| Temperature [K] 160.618612 160.219305
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.6 0.92518640 -815.2853433674 -8.15E+02
2 Broy./Diag. 0.40E+00 5.8 0.02693119 -793.9945576973 2.13E+01
3 Broy./Diag. 0.40E+00 6.0 0.01958404 -816.4315432776 -2.24E+01
4 Broy./Diag. 0.40E+00 5.8 0.00191778 -822.3470574374 -5.92E+00
5 Broy./Diag. 0.40E+00 5.9 0.00096827 -820.7476472343 1.60E+00
6 Broy./Diag. 0.40E+00 5.9 0.00009451 -820.3823514380 3.65E-01
7 Broy./Diag. 0.40E+00 6.1 0.00005789 -820.3776338432 4.72E-03
8 Broy./Diag. 0.40E+00 5.8 0.00005667 -820.3825170874 -4.88E-03
9 Broy./Diag. 0.40E+00 6.0 0.00006251 -820.3907963024 -8.28E-03
10 Broy./Diag. 0.40E+00 5.3 0.00006045 -820.4015792280 -1.08E-02
11 Broy./Diag. 0.40E+00 6.1 0.00001110 -820.4117064400 -1.01E-02
12 Broy./Diag. 0.40E+00 6.7 0.00000601 -820.4132386291 -1.53E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999533 -0.0000000467
Total charge density on r-space grids: -0.0000000461
Total charge density g-space grids: -0.0000000461
Overlap energy of the core charge distribution: 0.00002802409807
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.48872620283589
Hartree energy: 749.04228903006162
Exchange-correlation energy: -252.37602195843817
Dispersion energy: -0.32711847351534
Electronic entropic energy: -0.00000000000047
Fermi energy: -0.09032417992743
Total energy: -820.41323862914874
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.412921303807934
MD| ***************************************************************************
MD| Step number 31
MD| Time [fs] 31.000000
MD| Conserved quantity [hartree] -0.820316401914E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 76.467058 77.771352
MD| Energy drift per atom [K] 0.209113918328E+01 0.519553171106E+01
MD| Potential energy [hartree] -0.820412921304E+03 -0.820410256884E+03
MD| Kinetic energy [hartree] 0.114369129047E+00 0.106557534018E+00
MD| Temperature [K] 172.386021 160.611779
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.5 0.92518086 -815.2877006426 -8.15E+02
2 Broy./Diag. 0.40E+00 5.3 0.02754581 -794.0175875456 2.13E+01
3 Broy./Diag. 0.40E+00 5.7 0.01960155 -816.4381135625 -2.24E+01
4 Broy./Diag. 0.40E+00 5.5 0.00204113 -822.3552223113 -5.92E+00
5 Broy./Diag. 0.40E+00 5.6 0.00095116 -820.7528097170 1.60E+00
6 Broy./Diag. 0.40E+00 5.4 0.00009844 -820.3857735163 3.67E-01
7 Broy./Diag. 0.40E+00 5.6 0.00005832 -820.3814287215 4.34E-03
8 Broy./Diag. 0.40E+00 5.6 0.00005786 -820.3861818640 -4.75E-03
9 Broy./Diag. 0.40E+00 5.9 0.00006211 -820.3943012928 -8.12E-03
10 Broy./Diag. 0.40E+00 6.2 0.00005823 -820.4052611287 -1.10E-02
11 Broy./Diag. 0.40E+00 5.7 0.00001097 -820.4152924264 -1.00E-02
12 Broy./Diag. 0.40E+00 6.0 0.00000632 -820.4168517498 -1.56E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000459
Total charge density g-space grids: -0.0000000459
Overlap energy of the core charge distribution: 0.00002771169422
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.45688263536249
Hartree energy: 749.06350310878463
Exchange-correlation energy: -252.36902584134356
Dispersion energy: -0.32709791014074
Electronic entropic energy: -0.00000000000047
Fermi energy: -0.09016846962856
Total energy: -820.41685174983400
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.416509089024203
MD| ***************************************************************************
MD| Step number 32
MD| Time [fs] 32.000000
MD| Conserved quantity [hartree] -0.820316318502E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 73.837091 77.648406
MD| Energy drift per atom [K] 0.227405226655E+01 0.510423547842E+01
MD| Potential energy [hartree] -0.820416509089E+03 -0.820410452266E+03
MD| Kinetic energy [hartree] 0.117770062430E+00 0.106907925531E+00
MD| Temperature [K] 177.512172 161.139917
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.7 0.92526941 -815.2880235036 -8.15E+02
2 Broy./Diag. 0.40E+00 5.4 0.02898371 -794.0302413650 2.13E+01
3 Broy./Diag. 0.40E+00 5.8 0.01956931 -816.4364486172 -2.24E+01
4 Broy./Diag. 0.40E+00 5.7 0.00225661 -822.3625124054 -5.93E+00
5 Broy./Diag. 0.40E+00 6.0 0.00095606 -820.7556947376 1.61E+00
6 Broy./Diag. 0.40E+00 5.7 0.00010755 -820.3853988697 3.70E-01
7 Broy./Diag. 0.40E+00 5.5 0.00005879 -820.3813870541 4.01E-03
8 Broy./Diag. 0.40E+00 5.6 0.00005860 -820.3860143852 -4.63E-03
9 Broy./Diag. 0.40E+00 6.2 0.00006341 -820.3939554564 -7.94E-03
10 Broy./Diag. 0.40E+00 6.8 0.00005529 -820.4051294269 -1.12E-02
11 Broy./Diag. 0.40E+00 6.1 0.00001096 -820.4150457987 -9.92E-03
12 Broy./Diag. 0.40E+00 6.1 0.00000698 -820.4166316748 -1.59E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999533 -0.0000000467
Total charge density on r-space grids: -0.0000000460
Total charge density g-space grids: -0.0000000460
Overlap energy of the core charge distribution: 0.00002755820248
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.43782107058985
Hartree energy: 749.07798249695168
Exchange-correlation energy: -252.36425358362129
Dispersion energy: -0.32706776268529
Electronic entropic energy: -0.00000000000056
Fermi energy: -0.09014013470792
Total energy: -820.41663167475372
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.416262415158144
MD| ***************************************************************************
MD| Step number 33
MD| Time [fs] 33.000000
MD| Conserved quantity [hartree] -0.820316252287E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 76.000917 77.598482
MD| Energy drift per atom [K] 0.241925433095E+01 0.502287241334E+01
MD| Potential energy [hartree] -0.820416262415E+03 -0.820410628331E+03
MD| Kinetic energy [hartree] 0.118111600376E+00 0.107247430830E+00
MD| Temperature [K] 178.026964 161.651645
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.8 0.92553239 -815.2858749957 -8.15E+02
2 Broy./Diag. 0.40E+00 5.8 0.03046109 -794.0305618949 2.13E+01
3 Broy./Diag. 0.40E+00 5.7 0.01949201 -816.4263223274 -2.24E+01
4 Broy./Diag. 0.40E+00 6.0 0.00241066 -822.3659153630 -5.94E+00
5 Broy./Diag. 0.40E+00 5.6 0.00094977 -820.7547482076 1.61E+00
6 Broy./Diag. 0.40E+00 5.9 0.00012222 -820.3806065512 3.74E-01
7 Broy./Diag. 0.40E+00 6.0 0.00005884 -820.3767688364 3.84E-03
8 Broy./Diag. 0.40E+00 6.1 0.00005825 -820.3813056991 -4.54E-03
9 Broy./Diag. 0.40E+00 6.0 0.00006614 -820.3890982009 -7.79E-03
10 Broy./Diag. 0.40E+00 6.1 0.00005184 -820.4004657183 -1.14E-02
11 Broy./Diag. 0.40E+00 6.0 0.00001120 -820.4102752201 -9.81E-03
12 Broy./Diag. 0.40E+00 6.0 0.00000746 -820.4118799320 -1.60E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999533 -0.0000000467
Total charge density on r-space grids: -0.0000000460
Total charge density g-space grids: -0.0000000460
Overlap energy of the core charge distribution: 0.00002759517000
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.43323908923048
Hartree energy: 749.08483594508107
Exchange-correlation energy: -252.36181157102948
Dispersion energy: -0.32702953625623
Electronic entropic energy: -0.00000000000074
Fermi energy: -0.09020137195124
Total energy: -820.41187993199526
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.411493981121453
MD| ***************************************************************************
MD| Step number 34
MD| Time [fs] 34.000000
MD| Conserved quantity [hartree] -0.820315655786E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 76.767675 77.574047
MD| Energy drift per atom [K] 0.372730926513E+01 0.498476761487E+01
MD| Potential energy [hartree] -0.820411493981E+03 -0.820410653791E+03
MD| Kinetic energy [hartree] 0.113503716933E+00 0.107431439244E+00
MD| Temperature [K] 171.081605 161.928997
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.8 0.92566789 -815.2816974825 -8.15E+02
2 Broy./Diag. 0.40E+00 5.9 0.03116433 -794.0186854733 2.13E+01
3 Broy./Diag. 0.40E+00 5.4 0.01965920 -816.4111564254 -2.24E+01
4 Broy./Diag. 0.40E+00 5.5 0.00248585 -822.3650004218 -5.95E+00
5 Broy./Diag. 0.40E+00 5.7 0.00094448 -820.7509357110 1.61E+00
6 Broy./Diag. 0.40E+00 6.0 0.00012942 -820.3733861189 3.78E-01
7 Broy./Diag. 0.40E+00 6.7 0.00005833 -820.3694834290 3.90E-03
8 Broy./Diag. 0.40E+00 6.0 0.00005788 -820.3739696349 -4.49E-03
9 Broy./Diag. 0.40E+00 5.8 0.00006885 -820.3816842337 -7.71E-03
10 Broy./Diag. 0.40E+00 5.8 0.00004878 -820.3931421220 -1.15E-02
11 Broy./Diag. 0.40E+00 5.8 0.00001159 -820.4028915907 -9.75E-03
12 Broy./Diag. 0.40E+00 5.8 0.00000776 -820.4045156478 -1.62E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000459
Total charge density g-space grids: -0.0000000459
Overlap energy of the core charge distribution: 0.00002781404503
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.44457705142770
Hartree energy: 749.08168301943067
Exchange-correlation energy: -252.36267550306096
Dispersion energy: -0.32698657544698
Electronic entropic energy: -0.00000000000107
Fermi energy: -0.09034078155186
Total energy: -820.40451564779585
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.404130544986401
MD| ***************************************************************************
MD| Step number 35
MD| Time [fs] 35.000000
MD| Conserved quantity [hartree] -0.820315304043E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 75.829960 77.524215
MD| Energy drift per atom [K] 0.449863759784E+01 0.497087818581E+01
MD| Potential energy [hartree] -0.820404130545E+03 -0.820410467413E+03
MD| Kinetic energy [hartree] 0.105506588701E+00 0.107376443515E+00
MD| Temperature [K] 159.027713 161.846103
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.3 0.92567595 -815.2763805508 -8.15E+02
2 Broy./Diag. 0.40E+00 5.4 0.03108197 -793.9987651625 2.13E+01
3 Broy./Diag. 0.40E+00 5.5 0.01977359 -816.3945648082 -2.24E+01
4 Broy./Diag. 0.40E+00 5.9 0.00247700 -822.3600686915 -5.97E+00
5 Broy./Diag. 0.40E+00 5.9 0.00094723 -820.7451853073 1.61E+00
6 Broy./Diag. 0.40E+00 5.8 0.00012801 -820.3654144764 3.80E-01
7 Broy./Diag. 0.40E+00 5.9 0.00005711 -820.3611920460 4.22E-03
8 Broy./Diag. 0.40E+00 6.0 0.00005774 -820.3656697081 -4.48E-03
9 Broy./Diag. 0.40E+00 6.1 0.00007103 -820.3734030769 -7.73E-03
10 Broy./Diag. 0.40E+00 6.1 0.00004722 -820.3847976051 -1.14E-02
11 Broy./Diag. 0.40E+00 6.0 0.00001203 -820.3945641466 -9.77E-03
12 Broy./Diag. 0.40E+00 5.9 0.00000776 -820.3962109528 -1.65E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999992 0.0000000008
Core density on regular grids: 575.9999999533 -0.0000000467
Total charge density on r-space grids: -0.0000000459
Total charge density g-space grids: -0.0000000459
Overlap energy of the core charge distribution: 0.00002816619631
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.46608830838636
Hartree energy: 749.07156731478426
Exchange-correlation energy: -252.36581043497478
Dispersion energy: -0.32694285298482
Electronic entropic energy: -0.00000000000190
Fermi energy: -0.09068358826382
Total energy: -820.39621095278517
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.395844102628303
MD| ***************************************************************************
MD| Step number 36
MD| Time [fs] 36.000000
MD| Conserved quantity [hartree] -0.820314842391E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 75.618698 77.471284
MD| Energy drift per atom [K] 0.551098619086E+01 0.498588118595E+01
MD| Potential energy [hartree] -0.820395844103E+03 -0.820410061210E+03
MD| Kinetic energy [hartree] 0.982125486797E-01 0.107121890880E+00
MD| Temperature [K] 148.033570 161.462422
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.5 0.92557727 -815.2712967217 -8.15E+02
2 Broy./Diag. 0.40E+00 5.8 0.03195857 -793.9770669179 2.13E+01
3 Broy./Diag. 0.40E+00 5.5 0.01969130 -816.3810198638 -2.24E+01
4 Broy./Diag. 0.40E+00 6.2 0.00238977 -822.3523836447 -5.97E+00
5 Broy./Diag. 0.40E+00 6.5 0.00094735 -820.7388980144 1.61E+00
6 Broy./Diag. 0.40E+00 5.9 0.00011811 -820.3586539358 3.80E-01
7 Broy./Diag. 0.40E+00 6.2 0.00005536 -820.3539312080 4.72E-03
8 Broy./Diag. 0.40E+00 5.7 0.00005760 -820.3584329784 -4.50E-03
9 Broy./Diag. 0.40E+00 6.0 0.00007174 -820.3662590957 -7.83E-03
10 Broy./Diag. 0.40E+00 5.8 0.00004746 -820.3774581241 -1.12E-02
11 Broy./Diag. 0.40E+00 5.9 0.00001245 -820.3873092657 -9.85E-03
12 Broy./Diag. 0.40E+00 5.6 0.00000759 -820.3889798094 -1.67E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999992 0.0000000008
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000458
Total charge density g-space grids: -0.0000000458
Overlap energy of the core charge distribution: 0.00002856216433
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.49036882709652
Hartree energy: 749.05848136634211
Exchange-correlation energy: -252.36981465392597
Dispersion energy: -0.32690245684411
Electronic entropic energy: -0.00000000000351
Fermi energy: -0.09107390342673
Total energy: -820.38897980936122
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.388642419357438
MD| ***************************************************************************
MD| Step number 37
MD| Time [fs] 37.000000
MD| Conserved quantity [hartree] -0.820313997020E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 76.079369 77.433665
MD| Energy drift per atom [K] 0.736478194476E+01 0.505017580105E+01
MD| Potential energy [hartree] -0.820388642419E+03 -0.820409482323E+03
MD| Kinetic energy [hartree] 0.936762299015E-01 0.106758494638E+00
MD| Temperature [K] 141.196079 160.914683
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.4 0.92559157 -815.2677381768 -8.15E+02
2 Broy./Diag. 0.40E+00 5.6 0.03221079 -793.9588576240 2.13E+01
3 Broy./Diag. 0.40E+00 5.7 0.01967243 -816.3748205594 -2.24E+01
4 Broy./Diag. 0.40E+00 5.8 0.00223373 -822.3446756576 -5.97E+00
5 Broy./Diag. 0.40E+00 5.8 0.00094082 -820.7345033444 1.61E+00
6 Broy./Diag. 0.40E+00 6.0 0.00010336 -820.3556297209 3.79E-01
7 Broy./Diag. 0.40E+00 5.9 0.00005477 -820.3503660628 5.26E-03
8 Broy./Diag. 0.40E+00 5.8 0.00005727 -820.3549025660 -4.54E-03
9 Broy./Diag. 0.40E+00 5.8 0.00007110 -820.3628354538 -7.93E-03
10 Broy./Diag. 0.40E+00 5.9 0.00004827 -820.3737748185 -1.09E-02
11 Broy./Diag. 0.40E+00 5.9 0.00001270 -820.3837442558 -9.97E-03
12 Broy./Diag. 0.40E+00 5.4 0.00000730 -820.3854332564 -1.69E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999991 0.0000000009
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000457
Total charge density g-space grids: -0.0000000457
Overlap energy of the core charge distribution: 0.00002888674582
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.51214093501494
Hartree energy: 749.04461626654347
Exchange-correlation energy: -252.37420920990274
Dispersion energy: -0.32686868062413
Electronic entropic energy: -0.00000000000538
Fermi energy: -0.09128109055346
Total energy: -820.38543325641842
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.385125222802003
MD| ***************************************************************************
MD| Step number 38
MD| Time [fs] 38.000000
MD| Conserved quantity [hartree] -0.820313530886E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 74.926790 77.367695
MD| Energy drift per atom [K] 0.838695737209E+01 0.513798584239E+01
MD| Potential energy [hartree] -0.820385125223E+03 -0.820408841347E+03
MD| Kinetic energy [hartree] 0.910421833867E-01 0.106344907499E+00
MD| Temperature [K] 137.225840 160.291292
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.1 0.92565636 -815.2665741952 -8.15E+02
2 Broy./Diag. 0.40E+00 6.2 0.03170749 -793.9493249768 2.13E+01
3 Broy./Diag. 0.40E+00 6.4 0.01966651 -816.3775273425 -2.24E+01
4 Broy./Diag. 0.40E+00 5.2 0.00219340 -822.3380442854 -5.96E+00
5 Broy./Diag. 0.40E+00 5.1 0.00092901 -820.7325060336 1.61E+00
6 Broy./Diag. 0.40E+00 6.0 0.00010272 -820.3567210337 3.76E-01
7 Broy./Diag. 0.40E+00 5.8 0.00005394 -820.3510248741 5.70E-03
8 Broy./Diag. 0.40E+00 5.7 0.00005651 -820.3555979621 -4.57E-03
9 Broy./Diag. 0.40E+00 5.9 0.00006912 -820.3636077026 -8.01E-03
10 Broy./Diag. 0.40E+00 6.2 0.00004922 -820.3742923973 -1.07E-02
11 Broy./Diag. 0.40E+00 6.1 0.00001271 -820.3843697965 -1.01E-02
12 Broy./Diag. 0.40E+00 5.9 0.00000758 -820.3860644727 -1.69E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999990 0.0000000010
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000456
Total charge density g-space grids: -0.0000000456
Overlap energy of the core charge distribution: 0.00002903592585
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.52443798427907
Hartree energy: 749.03477007043330
Exchange-correlation energy: -252.37731702306814
Dispersion energy: -0.32684308602563
Electronic entropic energy: -0.00000000000785
Fermi energy: -0.09143677270806
Total energy: -820.38606447265397
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.385780463208903
MD| ***************************************************************************
MD| Step number 39
MD| Time [fs] 39.000000
MD| Conserved quantity [hartree] -0.820313039788E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 74.938178 77.305399
MD| Energy drift per atom [K] 0.946387730734E+01 0.524890613637E+01
MD| Potential energy [hartree] -0.820385780463E+03 -0.820408250042E+03
MD| Kinetic energy [hartree] 0.935656830622E-01 0.106017235078E+00
MD| Temperature [K] 141.029454 159.797399
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.5 0.92567151 -815.2679990978 -8.15E+02
2 Broy./Diag. 0.40E+00 5.6 0.03037789 -793.9508065143 2.13E+01
3 Broy./Diag. 0.40E+00 5.8 0.01965614 -816.3884591393 -2.24E+01
4 Broy./Diag. 0.40E+00 5.7 0.00210991 -822.3330291996 -5.94E+00
5 Broy./Diag. 0.40E+00 5.7 0.00091860 -820.7327614611 1.60E+00
6 Broy./Diag. 0.40E+00 5.7 0.00009762 -820.3613448193 3.71E-01
7 Broy./Diag. 0.40E+00 5.8 0.00005362 -820.3554427015 5.90E-03
8 Broy./Diag. 0.40E+00 5.4 0.00005512 -820.3600490100 -4.61E-03
9 Broy./Diag. 0.40E+00 5.8 0.00006614 -820.3680780012 -8.03E-03
10 Broy./Diag. 0.40E+00 5.9 0.00005074 -820.3785614130 -1.05E-02
11 Broy./Diag. 0.40E+00 6.0 0.00001267 -820.3887031646 -1.01E-02
12 Broy./Diag. 0.40E+00 6.3 0.00000759 -820.3903883645 -1.69E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999989 0.0000000011
Core density on regular grids: 575.9999999535 -0.0000000465
Total charge density on r-space grids: -0.0000000454
Total charge density g-space grids: -0.0000000454
Overlap energy of the core charge distribution: 0.00002896081930
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.52404050591099
Hartree energy: 749.03167985899552
Exchange-correlation energy: -252.37817060690884
Dispersion energy: -0.32682562914690
Electronic entropic energy: -0.00000000000987
Fermi energy: -0.09142981903961
Total energy: -820.39038836453039
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.390118485820835
MD| ***************************************************************************
MD| Step number 40
MD| Time [fs] 40.000000
MD| Conserved quantity [hartree] -0.820312325200E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 74.213603 77.228104
MD| Energy drift per atom [K] 0.110308824834E+02 0.539345554504E+01
MD| Potential energy [hartree] -0.820390118486E+03 -0.820407796753E+03
MD| Kinetic energy [hartree] 0.981640898786E-01 0.105820906448E+00
MD| Temperature [K] 147.960529 159.501477
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.6 0.92573218 -815.2713465880 -8.15E+02
2 Broy./Diag. 0.40E+00 5.9 0.02894995 -793.9615290300 2.13E+01
3 Broy./Diag. 0.40E+00 6.2 0.01962731 -816.4048104589 -2.24E+01
4 Broy./Diag. 0.40E+00 5.8 0.00197607 -822.3306991676 -5.93E+00
5 Broy./Diag. 0.40E+00 5.7 0.00092674 -820.7351762173 1.60E+00
6 Broy./Diag. 0.40E+00 5.6 0.00009934 -820.3684220260 3.67E-01
7 Broy./Diag. 0.40E+00 5.6 0.00005373 -820.3625933469 5.83E-03
8 Broy./Diag. 0.40E+00 5.6 0.00005855 -820.3672196497 -4.63E-03
9 Broy./Diag. 0.40E+00 5.7 0.00006201 -820.3751991950 -7.98E-03
10 Broy./Diag. 0.40E+00 5.7 0.00005194 -820.3855518654 -1.04E-02
11 Broy./Diag. 0.40E+00 5.7 0.00001334 -820.3957118923 -1.02E-02
12 Broy./Diag. 0.40E+00 5.9 0.00000733 -820.3973694741 -1.66E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999988 0.0000000012
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000453
Total charge density g-space grids: -0.0000000453
Overlap energy of the core charge distribution: 0.00002869221229
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.51297051697134
Hartree energy: 749.03469641012771
Exchange-correlation energy: -252.37710930540200
Dispersion energy: -0.32681433382764
Electronic entropic energy: -0.00000000001223
Fermi energy: -0.09138615204217
Total energy: -820.39736947412098
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.397103666910880
MD| ***************************************************************************
MD| Step number 41
MD| Time [fs] 41.000000
MD| Conserved quantity [hartree] -0.820311804127E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 74.312032 77.156981
MD| Energy drift per atom [K] 0.121735321156E+02 0.555882326628E+01
MD| Potential energy [hartree] -0.820397103667E+03 -0.820407535947E+03
MD| Kinetic energy [hartree] 0.105931162143E+00 0.105823595611E+00
MD| Temperature [K] 159.667663 159.505531
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.3 0.92596134 -815.2754317474 -8.15E+02
2 Broy./Diag. 0.40E+00 5.6 0.02803129 -793.9780078235 2.13E+01
3 Broy./Diag. 0.40E+00 5.6 0.01962687 -816.4220635873 -2.24E+01
4 Broy./Diag. 0.40E+00 5.5 0.00200236 -822.3311140097 -5.91E+00
5 Broy./Diag. 0.40E+00 5.9 0.00092837 -820.7385960683 1.59E+00
6 Broy./Diag. 0.40E+00 5.8 0.00010025 -820.3757144282 3.63E-01
7 Broy./Diag. 0.40E+00 5.8 0.00005423 -820.3702140221 5.50E-03
8 Broy./Diag. 0.40E+00 5.9 0.00006126 -820.3748355807 -4.62E-03
9 Broy./Diag. 0.40E+00 6.0 0.00006130 -820.3827101525 -7.87E-03
10 Broy./Diag. 0.40E+00 6.2 0.00005244 -820.3930132459 -1.03E-02
11 Broy./Diag. 0.40E+00 6.5 0.00001391 -820.4031403193 -1.01E-02
12 Broy./Diag. 0.40E+00 6.4 0.00000668 -820.4047610844 -1.62E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999994 0.0000000006
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000460
Total charge density g-space grids: -0.0000000460
Overlap energy of the core charge distribution: 0.00002831685572
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.49442679359731
Hartree energy: 749.04303538663453
Exchange-correlation energy: -252.37430465264248
Dispersion energy: -0.32680547460565
Electronic entropic energy: -0.00000000000159
Fermi energy: -0.08745685233334
Total energy: -820.40476108435246
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.404487350187424
MD| ***************************************************************************
MD| Step number 42
MD| Time [fs] 42.000000
MD| Conserved quantity [hartree] -0.820311239265E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 76.036236 77.130296
MD| Energy drift per atom [K] 0.134122068010E+02 0.574580858853E+01
MD| Potential energy [hartree] -0.820404487350E+03 -0.820407463361E+03
MD| Kinetic energy [hartree] 0.115144113635E+00 0.106045512707E+00
MD| Temperature [K] 173.554138 159.840021
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.7 0.92606222 -815.2788201146 -8.15E+02
2 Broy./Diag. 0.40E+00 5.9 0.02633450 -793.9951139035 2.13E+01
3 Broy./Diag. 0.40E+00 5.9 0.01964349 -816.4352892735 -2.24E+01
4 Broy./Diag. 0.40E+00 5.8 0.00198057 -822.3342693602 -5.90E+00
5 Broy./Diag. 0.40E+00 5.9 0.00095885 -820.7419004237 1.59E+00
6 Broy./Diag. 0.40E+00 5.8 0.00009849 -820.3810057975 3.61E-01
7 Broy./Diag. 0.40E+00 6.0 0.00005519 -820.3760035578 5.00E-03
8 Broy./Diag. 0.40E+00 6.1 0.00006305 -820.3805861529 -4.58E-03
9 Broy./Diag. 0.40E+00 5.8 0.00006170 -820.3883144091 -7.73E-03
10 Broy./Diag. 0.40E+00 6.1 0.00005311 -820.3986376941 -1.03E-02
11 Broy./Diag. 0.40E+00 6.1 0.00001441 -820.4087079688 -1.01E-02
12 Broy./Diag. 0.40E+00 6.3 0.00000655 -820.4102841355 -1.58E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999994 0.0000000006
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000460
Total charge density g-space grids: -0.0000000460
Overlap energy of the core charge distribution: 0.00002794771371
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.47378910854877
Hartree energy: 749.05431683185361
Exchange-correlation energy: -252.37048157229296
Dispersion energy: -0.32679499711187
Electronic entropic energy: -0.00000000000244
Fermi energy: -0.08744695460821
Total energy: -820.41028413548156
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.409992611827988
MD| ***************************************************************************
MD| Step number 43
MD| Time [fs] 43.000000
MD| Conserved quantity [hartree] -0.820310454340E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 76.848853 77.123751
MD| Energy drift per atom [K] 0.151334533861E+02 0.596412590941E+01
MD| Potential energy [hartree] -0.820409992612E+03 -0.820407522181E+03
MD| Kinetic energy [hartree] 0.123110244843E+00 0.106442366943E+00
MD| Temperature [K] 185.561309 160.438191
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.7 0.92602249 -815.2803884472 -8.15E+02
2 Broy./Diag. 0.40E+00 5.9 0.02588996 -794.0076144285 2.13E+01
3 Broy./Diag. 0.40E+00 5.7 0.01962716 -816.4414993015 -2.24E+01
4 Broy./Diag. 0.40E+00 5.9 0.00186849 -822.3396323954 -5.90E+00
5 Broy./Diag. 0.40E+00 5.5 0.00098620 -820.7443782491 1.60E+00
6 Broy./Diag. 0.40E+00 6.7 0.00009519 -820.3831635129 3.61E-01
7 Broy./Diag. 0.40E+00 6.4 0.00005644 -820.3787241168 4.44E-03
8 Broy./Diag. 0.40E+00 5.8 0.00006393 -820.3832326436 -4.51E-03
9 Broy./Diag. 0.40E+00 5.8 0.00006079 -820.3907909737 -7.56E-03
10 Broy./Diag. 0.40E+00 5.9 0.00005338 -820.4011818443 -1.04E-02
11 Broy./Diag. 0.40E+00 5.8 0.00001451 -820.4111944318 -1.00E-02
12 Broy./Diag. 0.40E+00 5.9 0.00000632 -820.4127224551 -1.53E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999995 0.0000000005
Core density on regular grids: 575.9999999532 -0.0000000468
Total charge density on r-space grids: -0.0000000462
Total charge density g-space grids: -0.0000000462
Overlap energy of the core charge distribution: 0.00002767988213
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.45716444967604
Hartree energy: 749.06492101317224
Exchange-correlation energy: -252.36691499372708
Dispersion energy: -0.32677914992906
Electronic entropic energy: -0.00000000000427
Fermi energy: -0.08735369489861
Total energy: -820.41272245512062
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.412407842144262
MD| ***************************************************************************
MD| Step number 44
MD| Time [fs] 44.000000
MD| Conserved quantity [hartree] -0.820309658939E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 76.631376 77.112561
MD| Energy drift per atom [K] 0.168776708301E+02 0.621216102124E+01
MD| Potential energy [hartree] -0.820412407842E+03 -0.820407633218E+03
MD| Kinetic energy [hartree] 0.127520459176E+00 0.106921414494E+00
MD| Temperature [K] 192.208726 161.160248
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.4 0.92584356 -815.2796817818 -8.15E+02
2 Broy./Diag. 0.40E+00 5.3 0.02739439 -794.0127181860 2.13E+01
3 Broy./Diag. 0.40E+00 5.7 0.01967379 -816.4396350308 -2.24E+01
4 Broy./Diag. 0.40E+00 5.6 0.00184272 -822.3452222383 -5.91E+00
5 Broy./Diag. 0.40E+00 5.5 0.00100429 -820.7450431195 1.60E+00
6 Broy./Diag. 0.40E+00 5.7 0.00009199 -820.3816429636 3.63E-01
7 Broy./Diag. 0.40E+00 5.7 0.00005769 -820.3777056806 3.94E-03
8 Broy./Diag. 0.40E+00 5.8 0.00006433 -820.3821180648 -4.41E-03
9 Broy./Diag. 0.40E+00 5.8 0.00005987 -820.3895168717 -7.40E-03
10 Broy./Diag. 0.40E+00 5.8 0.00005350 -820.3999982100 -1.05E-02
11 Broy./Diag. 0.40E+00 6.0 0.00001422 -820.4099530616 -9.95E-03
12 Broy./Diag. 0.40E+00 6.2 0.00000614 -820.4114432155 -1.49E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999997 0.0000000003
Core density on regular grids: 575.9999999533 -0.0000000467
Total charge density on r-space grids: -0.0000000464
Total charge density g-space grids: -0.0000000464
Overlap energy of the core charge distribution: 0.00002756623291
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.44775376185635
Hartree energy: 749.07284529924630
Exchange-correlation energy: -252.36417294971957
Dispersion energy: -0.32675543895298
Electronic entropic energy: -0.00000000000862
Fermi energy: -0.08713173763730
Total energy: -820.41144321553622
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.411100951153912
MD| ***************************************************************************
MD| Step number 45
MD| Time [fs] 45.000000
MD| Conserved quantity [hartree] -0.820308654169E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 74.258110 77.049129
MD| Energy drift per atom [K] 0.190810111754E+02 0.649813546911E+01
MD| Potential energy [hartree] -0.820411100951E+03 -0.820407710279E+03
MD| Kinetic energy [hartree] 0.128343166716E+00 0.107397453432E+00
MD| Temperature [K] 193.448775 161.877771
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.6 0.92569270 -815.2770215408 -8.15E+02
2 Broy./Diag. 0.40E+00 6.2 0.02883563 -794.0096554141 2.13E+01
3 Broy./Diag. 0.40E+00 5.9 0.01974451 -816.4315913243 -2.24E+01
4 Broy./Diag. 0.40E+00 5.9 0.00187682 -822.3492071585 -5.92E+00
5 Broy./Diag. 0.40E+00 5.8 0.00100640 -820.7438849480 1.61E+00
6 Broy./Diag. 0.40E+00 6.2 0.00009221 -820.3775031858 3.66E-01
7 Broy./Diag. 0.40E+00 5.9 0.00005854 -820.3738908039 3.61E-03
8 Broy./Diag. 0.40E+00 6.0 0.00006560 -820.3782134751 -4.32E-03
9 Broy./Diag. 0.40E+00 5.9 0.00005952 -820.3854917271 -7.28E-03
10 Broy./Diag. 0.40E+00 6.0 0.00005329 -820.3960421739 -1.06E-02
11 Broy./Diag. 0.40E+00 6.1 0.00001365 -820.4059447798 -9.90E-03
12 Broy./Diag. 0.40E+00 6.1 0.00000595 -820.4074135702 -1.47E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999992 0.0000000008
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000458
Total charge density g-space grids: -0.0000000458
Overlap energy of the core charge distribution: 0.00002760376013
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.44732130173634
Hartree energy: 749.07608878202927
Exchange-correlation energy: -252.36298693130180
Dispersion energy: -0.32672287224283
Electronic entropic energy: -0.00000000000675
Fermi energy: -0.08902255791111
Total energy: -820.40741357021602
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.407047886434725
MD| ***************************************************************************
MD| Step number 46
MD| Time [fs] 46.000000
MD| Conserved quantity [hartree] -0.820307682976E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 77.327104 77.055172
MD| Energy drift per atom [K] 0.212107207616E+02 0.681797427982E+01
MD| Potential energy [hartree] -0.820407047886E+03 -0.820407695879E+03
MD| Kinetic energy [hartree] 0.125400204804E+00 0.107788817592E+00
MD| Temperature [K] 189.012914 162.467666
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.5 0.92575487 -815.2732696406 -8.15E+02
2 Broy./Diag. 0.40E+00 5.7 0.02927815 -794.0000942639 2.13E+01
3 Broy./Diag. 0.40E+00 5.7 0.01979611 -816.4206384629 -2.24E+01
4 Broy./Diag. 0.40E+00 5.9 0.00186196 -822.3502317572 -5.93E+00
5 Broy./Diag. 0.40E+00 5.4 0.00098977 -820.7412151197 1.61E+00
6 Broy./Diag. 0.40E+00 5.6 0.00008692 -820.3722232924 3.69E-01
7 Broy./Diag. 0.40E+00 5.8 0.00005863 -820.3686779586 3.55E-03
8 Broy./Diag. 0.40E+00 5.7 0.00006680 -820.3729448843 -4.27E-03
9 Broy./Diag. 0.40E+00 5.9 0.00005750 -820.3801637261 -7.22E-03
10 Broy./Diag. 0.40E+00 5.5 0.00005289 -820.3907216924 -1.06E-02
11 Broy./Diag. 0.40E+00 7.0 0.00001316 -820.4005768881 -9.86E-03
12 Broy./Diag. 0.40E+00 6.6 0.00000547 -820.4020463899 -1.47E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999992 0.0000000008
Core density on regular grids: 575.9999999533 -0.0000000467
Total charge density on r-space grids: -0.0000000458
Total charge density g-space grids: -0.0000000458
Overlap energy of the core charge distribution: 0.00002774455761
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.45451360835125
Hartree energy: 749.07462145205113
Exchange-correlation energy: -252.36338610250496
Dispersion energy: -0.32668163819265
Electronic entropic energy: -0.00000000000879
Fermi energy: -0.08902871364142
Total energy: -820.40204638993691
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.401672216820430
MD| ***************************************************************************
MD| Step number 47
MD| Time [fs] 47.000000
MD| Conserved quantity [hartree] -0.820306738870E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 75.916807 77.030951
MD| Energy drift per atom [K] 0.232810306767E+02 0.716825207549E+01
MD| Potential energy [hartree] -0.820401672217E+03 -0.820407567716E+03
MD| Kinetic energy [hartree] 0.121223121418E+00 0.108074653844E+00
MD| Temperature [K] 182.716890 162.898500
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.3 0.92569044 -815.2694035697 -8.15E+02
2 Broy./Diag. 0.40E+00 5.7 0.02874016 -793.9871758768 2.13E+01
3 Broy./Diag. 0.40E+00 5.7 0.01982983 -816.4095547401 -2.24E+01
4 Broy./Diag. 0.40E+00 5.8 0.00179647 -822.3478669508 -5.94E+00
5 Broy./Diag. 0.40E+00 5.6 0.00095611 -820.7374384510 1.61E+00
6 Broy./Diag. 0.40E+00 5.7 0.00008777 -820.3669083270 3.71E-01
7 Broy./Diag. 0.40E+00 5.6 0.00005779 -820.3631525434 3.76E-03
8 Broy./Diag. 0.40E+00 6.1 0.00006795 -820.3674080973 -4.26E-03
9 Broy./Diag. 0.40E+00 6.1 0.00005641 -820.3746279388 -7.22E-03
10 Broy./Diag. 0.40E+00 5.8 0.00005268 -820.3851119604 -1.05E-02
11 Broy./Diag. 0.40E+00 6.1 0.00001430 -820.3949335587 -9.82E-03
12 Broy./Diag. 0.40E+00 6.1 0.00000479 -820.3964307332 -1.50E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999992 0.0000000008
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000458
Total charge density g-space grids: -0.0000000458
Overlap energy of the core charge distribution: 0.00002792407986
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.46570507557362
Hartree energy: 749.07026397349864
Exchange-correlation energy: -252.36465376531129
Dispersion energy: -0.32663248680815
Electronic entropic energy: -0.00000000001079
Fermi energy: -0.08905238582828
Total energy: -820.39643073316859
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.396067376789802
MD| ***************************************************************************
MD| Step number 48
MD| Time [fs] 48.000000
MD| Conserved quantity [hartree] -0.820305498735E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 75.071062 76.990120
MD| Energy drift per atom [K] 0.260004963699E+02 0.756059049829E+01
MD| Potential energy [hartree] -0.820396067377E+03 -0.820407328126E+03
MD| Kinetic energy [hartree] 0.116616047895E+00 0.108252599553E+00
MD| Temperature [K] 175.772752 163.166714
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.6 0.92579211 -815.2662616224 -8.15E+02
2 Broy./Diag. 0.40E+00 5.7 0.02909542 -793.9732725488 2.13E+01
3 Broy./Diag. 0.40E+00 5.7 0.01980135 -816.4011785224 -2.24E+01
4 Broy./Diag. 0.40E+00 5.9 0.00174435 -822.3434463631 -5.94E+00
5 Broy./Diag. 0.40E+00 5.9 0.00095716 -820.7340072545 1.61E+00
6 Broy./Diag. 0.40E+00 5.5 0.00008847 -820.3632020075 3.71E-01
7 Broy./Diag. 0.40E+00 5.9 0.00005609 -820.3590136408 4.19E-03
8 Broy./Diag. 0.40E+00 6.0 0.00006875 -820.3632836845 -4.27E-03
9 Broy./Diag. 0.40E+00 6.1 0.00005659 -820.3705293931 -7.25E-03
10 Broy./Diag. 0.40E+00 6.2 0.00005319 -820.3808567410 -1.03E-02
11 Broy./Diag. 0.40E+00 6.3 0.00001509 -820.3906931576 -9.84E-03
12 Broy./Diag. 0.40E+00 6.2 0.00000499 -820.3922366548 -1.54E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999992 0.0000000008
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000457
Total charge density g-space grids: -0.0000000457
Overlap energy of the core charge distribution: 0.00002808559733
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.47967299767254
Hartree energy: 749.06278934571924
Exchange-correlation energy: -252.36700866063279
Dispersion energy: -0.32657696892518
Electronic entropic energy: -0.00000000001277
Fermi energy: -0.08917919344225
Total energy: -820.39223665477232
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.391898326878959
MD| ***************************************************************************
MD| Step number 49
MD| Time [fs] 49.000000
MD| Conserved quantity [hartree] -0.820304568895E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 76.591427 76.981983
MD| Energy drift per atom [K] 0.280395250351E+02 0.797852793782E+01
MD| Potential energy [hartree] -0.820391898327E+03 -0.820407013232E+03
MD| Kinetic energy [hartree] 0.112396084536E+00 0.108337160471E+00
MD| Temperature [K] 169.412096 163.294170
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.7 0.92577447 -815.2641731382 -8.15E+02
2 Broy./Diag. 0.40E+00 5.6 0.02924632 -793.9606435134 2.13E+01
3 Broy./Diag. 0.40E+00 6.1 0.01976775 -816.3957187225 -2.24E+01
4 Broy./Diag. 0.40E+00 6.5 0.00181679 -822.3378000963 -5.94E+00
5 Broy./Diag. 0.40E+00 5.6 0.00096877 -820.7311590413 1.61E+00
6 Broy./Diag. 0.40E+00 5.7 0.00009038 -820.3610587040 3.70E-01
7 Broy./Diag. 0.40E+00 5.7 0.00005396 -820.3563160794 4.74E-03
8 Broy./Diag. 0.40E+00 5.8 0.00006894 -820.3606045522 -4.29E-03
9 Broy./Diag. 0.40E+00 5.7 0.00005463 -820.3678734179 -7.27E-03
10 Broy./Diag. 0.40E+00 5.4 0.00005419 -820.3780099642 -1.01E-02
11 Broy./Diag. 0.40E+00 5.7 0.00001532 -820.3878910149 -9.88E-03
12 Broy./Diag. 0.40E+00 5.8 0.00000589 -820.3894912598 -1.60E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999992 0.0000000008
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000458
Total charge density g-space grids: -0.0000000458
Overlap energy of the core charge distribution: 0.00002820105284
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.49294445984879
Hartree energy: 749.05474767756903
Exchange-correlation energy: -252.36955404492574
Dispersion energy: -0.32651609909240
Electronic entropic energy: -0.00000000001423
Fermi energy: -0.08924370802742
Total energy: -820.38949125975216
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.389183641906811
MD| ***************************************************************************
MD| Step number 50
MD| Time [fs] 50.000000
MD| Conserved quantity [hartree] -0.820303670006E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 74.965314 76.941650
MD| Energy drift per atom [K] 0.300106799083E+02 0.841917097723E+01
MD| Potential energy [hartree] -0.820389183642E+03 -0.820406656640E+03
MD| Kinetic energy [hartree] 0.111214200228E+00 0.108394701266E+00
MD| Temperature [K] 167.630668 163.380900
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.6 0.92568172 -815.2630090899 -8.15E+02
2 Broy./Diag. 0.40E+00 5.5 0.02885350 -793.9504997883 2.13E+01
3 Broy./Diag. 0.40E+00 5.9 0.01979767 -816.3920242675 -2.24E+01
4 Broy./Diag. 0.40E+00 5.7 0.00200900 -822.3322373942 -5.94E+00
5 Broy./Diag. 0.40E+00 5.9 0.00098771 -820.7290304112 1.60E+00
6 Broy./Diag. 0.40E+00 5.7 0.00010087 -820.3599147300 3.69E-01
7 Broy./Diag. 0.40E+00 5.8 0.00005163 -820.3546081542 5.31E-03
8 Broy./Diag. 0.40E+00 5.8 0.00006844 -820.3589023377 -4.29E-03
9 Broy./Diag. 0.40E+00 5.9 0.00005263 -820.3661714428 -7.27E-03
10 Broy./Diag. 0.40E+00 6.2 0.00005558 -820.3761254626 -9.95E-03
11 Broy./Diag. 0.40E+00 5.8 0.00001521 -820.3860696093 -9.94E-03
12 Broy./Diag. 0.40E+00 6.2 0.00000621 -820.3877173342 -1.65E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999992 0.0000000008
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000457
Total charge density g-space grids: -0.0000000457
Overlap energy of the core charge distribution: 0.00002827063526
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.50381649115388
Hartree energy: 749.04772767781628
Exchange-correlation energy: -252.37169770699694
Dispersion energy: -0.32645061261501
Electronic entropic energy: -0.00000000001565
Fermi energy: -0.08934211482641
Total energy: -820.38771733421254
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.387441459977822
MD| ***************************************************************************
MD| Step number 51
MD| Time [fs] 51.000000
MD| Conserved quantity [hartree] -0.820302639038E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 75.517130 76.913718
MD| Energy drift per atom [K] 0.322714684975E+02 0.888686308547E+01
MD| Potential energy [hartree] -0.820387441460E+03 -0.820406279872E+03
MD| Kinetic energy [hartree] 0.110089289502E+00 0.108427928487E+00
MD| Temperature [K] 165.935115 163.430983
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.9 0.92544296 -815.2624001772 -8.15E+02
2 Broy./Diag. 0.40E+00 5.9 0.02888334 -793.9427275937 2.13E+01
3 Broy./Diag. 0.40E+00 5.9 0.01987054 -816.3885634118 -2.24E+01
4 Broy./Diag. 0.40E+00 5.9 0.00216707 -822.3283022834 -5.94E+00
5 Broy./Diag. 0.40E+00 6.0 0.00100035 -820.7278901326 1.60E+00
6 Broy./Diag. 0.40E+00 5.7 0.00010970 -820.3591860875 3.69E-01
7 Broy./Diag. 0.40E+00 5.3 0.00004943 -820.3533919144 5.79E-03
8 Broy./Diag. 0.40E+00 6.7 0.00006833 -820.3576683057 -4.28E-03
9 Broy./Diag. 0.40E+00 6.4 0.00005402 -820.3648957394 -7.23E-03
10 Broy./Diag. 0.40E+00 5.9 0.00005693 -820.3746968163 -9.80E-03
11 Broy./Diag. 0.40E+00 5.6 0.00001590 -820.3847179564 -1.00E-02
12 Broy./Diag. 0.40E+00 6.0 0.00000598 -820.3864032191 -1.69E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999991 0.0000000009
Core density on regular grids: 575.9999999535 -0.0000000465
Total charge density on r-space grids: -0.0000000456
Total charge density g-space grids: -0.0000000456
Overlap energy of the core charge distribution: 0.00002831064830
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.51238116689808
Hartree energy: 749.04205487721822
Exchange-correlation energy: -252.37334503874882
Dispersion energy: -0.32638108086325
Electronic entropic energy: -0.00000000001726
Fermi energy: -0.08945168811969
Total energy: -820.38640321905541
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.386152861695336
MD| ***************************************************************************
MD| Step number 52
MD| Time [fs] 52.000000
MD| Conserved quantity [hartree] -0.820301641950E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 76.633700 76.908333
MD| Energy drift per atom [K] 0.344579626251E+02 0.937861499969E+01
MD| Potential energy [hartree] -0.820386152862E+03 -0.820405892814E+03
MD| Kinetic energy [hartree] 0.110845581866E+00 0.108474421821E+00
MD| Temperature [K] 167.075058 163.501061
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.6 0.92532387 -815.2619321128 -8.15E+02
2 Broy./Diag. 0.40E+00 5.6 0.03005624 -793.9373043044 2.13E+01
3 Broy./Diag. 0.40E+00 5.7 0.01988940 -816.3840657565 -2.24E+01
4 Broy./Diag. 0.40E+00 5.8 0.00227939 -822.3268097758 -5.94E+00
5 Broy./Diag. 0.40E+00 6.2 0.00100570 -820.7275623138 1.60E+00
6 Broy./Diag. 0.40E+00 6.3 0.00011589 -820.3581544403 3.69E-01
7 Broy./Diag. 0.40E+00 5.9 0.00004780 -820.3520144774 6.14E-03
8 Broy./Diag. 0.40E+00 6.3 0.00006873 -820.3562426149 -4.23E-03
9 Broy./Diag. 0.40E+00 5.9 0.00005529 -820.3633876012 -7.14E-03
10 Broy./Diag. 0.40E+00 6.0 0.00005793 -820.3730663559 -9.68E-03
11 Broy./Diag. 0.40E+00 6.1 0.00001605 -820.3831819726 -1.01E-02
12 Broy./Diag. 0.40E+00 6.2 0.00000643 -820.3848892787 -1.71E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999992 0.0000000008
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000458
Total charge density g-space grids: -0.0000000458
Overlap energy of the core charge distribution: 0.00002833585485
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.51786444162917
Hartree energy: 749.03882553591029
Exchange-correlation energy: -252.37415726990031
Dispersion energy: -0.32630886802598
Electronic entropic energy: -0.00000000001879
Fermi energy: -0.08944065941708
Total energy: -820.38488927874107
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.384654905747198
MD| ***************************************************************************
MD| Step number 53
MD| Time [fs] 53.000000
MD| Conserved quantity [hartree] -0.820300622284E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 76.963135 76.909367
MD| Energy drift per atom [K] 0.366939661442E+02 0.989399898355E+01
MD| Potential energy [hartree] -0.820384654906E+03 -0.820405492099E+03
MD| Kinetic energy [hartree] 0.110043721800E+00 0.108504031254E+00
MD| Temperature [K] 165.866432 163.545691
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.3 0.92556245 -815.2613951580 -8.15E+02
2 Broy./Diag. 0.40E+00 5.8 0.03176924 -793.9341907686 2.13E+01
3 Broy./Diag. 0.40E+00 5.7 0.01996794 -816.3784327876 -2.24E+01
4 Broy./Diag. 0.40E+00 5.7 0.00233596 -822.3279921659 -5.95E+00
5 Broy./Diag. 0.40E+00 6.1 0.00100569 -820.7279814020 1.60E+00
6 Broy./Diag. 0.40E+00 6.0 0.00011852 -820.3566970475 3.71E-01
7 Broy./Diag. 0.40E+00 5.6 0.00004777 -820.3503896849 6.31E-03
8 Broy./Diag. 0.40E+00 5.7 0.00006798 -820.3545406637 -4.15E-03
9 Broy./Diag. 0.40E+00 5.9 0.00005565 -820.3615650853 -7.02E-03
10 Broy./Diag. 0.40E+00 5.4 0.00005862 -820.3711640998 -9.60E-03
11 Broy./Diag. 0.40E+00 6.8 0.00001587 -820.3813685384 -1.02E-02
12 Broy./Diag. 0.40E+00 6.3 0.00000654 -820.3830899343 -1.72E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999994 0.0000000006
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000460
Total charge density g-space grids: -0.0000000460
Overlap energy of the core charge distribution: 0.00002835168532
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.52041206477338
Hartree energy: 749.03799082319574
Exchange-correlation energy: -252.37414481028617
Dispersion energy: -0.32623490949035
Electronic entropic energy: -0.00000000002098
Fermi energy: -0.08930479236488
Total energy: -820.38308993433361
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.382859984848096
MD| ***************************************************************************
MD| Step number 54
MD| Time [fs] 54.000000
MD| Conserved quantity [hartree] -0.820299643077E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 75.804211 76.888901
MD| Energy drift per atom [K] 0.388412501267E+02 0.104300591899E+02
MD| Potential energy [hartree] -0.820382859985E+03 -0.820405072986E+03
MD| Kinetic energy [hartree] 0.109783326624E+00 0.108527721909E+00
MD| Temperature [K] 165.473944 163.581399
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.6 0.92582307 -815.2608175660 -8.15E+02
2 Broy./Diag. 0.40E+00 5.6 0.03456925 -793.9336471231 2.13E+01
3 Broy./Diag. 0.40E+00 5.9 0.02001212 -816.3727973222 -2.24E+01
4 Broy./Diag. 0.40E+00 5.8 0.00260545 -822.3308988822 -5.96E+00
5 Broy./Diag. 0.40E+00 5.8 0.00101178 -820.7288155971 1.60E+00
6 Broy./Diag. 0.40E+00 5.7 0.00011909 -820.3550692149 3.74E-01
7 Broy./Diag. 0.40E+00 6.1 0.00004799 -820.3487780780 6.29E-03
8 Broy./Diag. 0.40E+00 6.2 0.00006624 -820.3528319257 -4.05E-03
9 Broy./Diag. 0.40E+00 5.8 0.00005539 -820.3597065988 -6.87E-03
10 Broy./Diag. 0.40E+00 6.0 0.00005879 -820.3692674468 -9.56E-03
11 Broy./Diag. 0.40E+00 6.1 0.00001524 -820.3795432771 -1.03E-02
12 Broy./Diag. 0.40E+00 6.3 0.00000648 -820.3812669596 -1.72E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999994 0.0000000006
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000461
Total charge density g-space grids: -0.0000000461
Overlap energy of the core charge distribution: 0.00002834960266
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.51965868797265
Hartree energy: 749.03960640701314
Exchange-correlation energy: -252.37325740898589
Dispersion energy: -0.32616154102547
Electronic entropic energy: -0.00000000002428
Fermi energy: -0.08935314914070
Total energy: -820.38126695963774
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.381035329751171
MD| ***************************************************************************
MD| Step number 55
MD| Time [fs] 55.000000
MD| Conserved quantity [hartree] -0.820298611297E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 76.384838 76.879737
MD| Energy drift per atom [K] 0.411038198812E+02 0.109877639297E+02
MD| Potential energy [hartree] -0.820381035330E+03 -0.820404635937E+03
MD| Kinetic energy [hartree] 0.108688890192E+00 0.108530652242E+00
MD| Temperature [K] 163.824325 163.585816
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.2 0.92597556 -815.2603390676 -8.15E+02
2 Broy./Diag. 0.40E+00 5.7 0.03622236 -793.9358121646 2.13E+01
3 Broy./Diag. 0.40E+00 5.8 0.02002207 -816.3691093211 -2.24E+01
4 Broy./Diag. 0.40E+00 5.8 0.00280558 -822.3342051667 -5.97E+00
5 Broy./Diag. 0.40E+00 5.6 0.00102832 -820.7297956553 1.60E+00
6 Broy./Diag. 0.40E+00 5.9 0.00012236 -820.3539110777 3.76E-01
7 Broy./Diag. 0.40E+00 6.0 0.00004849 -820.3477914611 6.12E-03
8 Broy./Diag. 0.40E+00 6.1 0.00006383 -820.3517351958 -3.94E-03
9 Broy./Diag. 0.40E+00 6.2 0.00005449 -820.3584403205 -6.71E-03
10 Broy./Diag. 0.40E+00 6.2 0.00005841 -820.3680062731 -9.57E-03
11 Broy./Diag. 0.40E+00 6.1 0.00001467 -820.3783138682 -1.03E-02
12 Broy./Diag. 0.40E+00 5.4 0.00000696 -820.3800351437 -1.72E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999995 0.0000000005
Core density on regular grids: 575.9999999533 -0.0000000467
Total charge density on r-space grids: -0.0000000462
Total charge density g-space grids: -0.0000000462
Overlap energy of the core charge distribution: 0.00002831283970
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.51526979014352
Hartree energy: 749.04348066898115
Exchange-correlation energy: -252.37158273216826
Dispersion energy: -0.32608972924416
Electronic entropic energy: -0.00000000002840
Fermi energy: -0.08940545948881
Total energy: -820.38003514366687
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.379799369465218
MD| ***************************************************************************
MD| Step number 56
MD| Time [fs] 56.000000
MD| Conserved quantity [hartree] -0.820297511163E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 75.973159 76.863548
MD| Energy drift per atom [K] 0.435162798111E+02 0.115686302848E+02
MD| Potential energy [hartree] -0.820379799369E+03 -0.820404192427E+03
MD| Kinetic energy [hartree] 0.108849319423E+00 0.108536342727E+00
MD| Temperature [K] 164.066136 163.594393
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.9 0.92601911 -815.2600408715 -8.15E+02
2 Broy./Diag. 0.40E+00 5.7 0.03666054 -793.9399869252 2.13E+01
3 Broy./Diag. 0.40E+00 5.7 0.02002218 -816.3690830826 -2.24E+01
4 Broy./Diag. 0.40E+00 5.6 0.00285193 -822.3369254867 -5.97E+00
5 Broy./Diag. 0.40E+00 5.7 0.00104687 -820.7309680948 1.61E+00
6 Broy./Diag. 0.40E+00 5.7 0.00013098 -820.3540333641 3.77E-01
7 Broy./Diag. 0.40E+00 5.8 0.00004905 -820.3481746063 5.86E-03
8 Broy./Diag. 0.40E+00 5.7 0.00006157 -820.3520002493 -3.83E-03
9 Broy./Diag. 0.40E+00 5.3 0.00005406 -820.3585402656 -6.54E-03
10 Broy./Diag. 0.40E+00 6.2 0.00005799 -820.3681350504 -9.59E-03
11 Broy./Diag. 0.40E+00 6.2 0.00001403 -820.3784304125 -1.03E-02
12 Broy./Diag. 0.40E+00 6.3 0.00000727 -820.3801488524 -1.72E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000459
Total charge density g-space grids: -0.0000000459
Overlap energy of the core charge distribution: 0.00002823467398
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.50867650043324
Hartree energy: 749.04801997084121
Exchange-correlation energy: -252.36971253955966
Dispersion energy: -0.32601956458988
Electronic entropic energy: -0.00000000003314
Fermi energy: -0.08966486369578
Total energy: -820.38014885242478
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.379912363156336
MD| ***************************************************************************
MD| Step number 57
MD| Time [fs] 57.000000
MD| Conserved quantity [hartree] -0.820296607921E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 75.408760 76.838025
MD| Energy drift per atom [K] 0.454969821069E+02 0.121638645273E+02
MD| Potential energy [hartree] -0.820379912363E+03 -0.820403766461E+03
MD| Kinetic energy [hartree] 0.110122962533E+00 0.108564178162E+00
MD| Temperature [K] 165.985870 163.636349
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.7 0.92598799 -815.2597547594 -8.15E+02
2 Broy./Diag. 0.40E+00 6.0 0.03590934 -793.9450848306 2.13E+01
3 Broy./Diag. 0.40E+00 6.0 0.01999312 -816.3728558493 -2.24E+01
4 Broy./Diag. 0.40E+00 5.9 0.00272706 -822.3379602829 -5.97E+00
5 Broy./Diag. 0.40E+00 5.9 0.00108731 -820.7318971817 1.61E+00
6 Broy./Diag. 0.40E+00 6.0 0.00013374 -820.3554313047 3.76E-01
7 Broy./Diag. 0.40E+00 5.9 0.00004926 -820.3498361796 5.60E-03
8 Broy./Diag. 0.40E+00 6.0 0.00006149 -820.3535525445 -3.72E-03
9 Broy./Diag. 0.40E+00 5.7 0.00005351 -820.3599667866 -6.41E-03
10 Broy./Diag. 0.40E+00 6.1 0.00005779 -820.3695947052 -9.63E-03
11 Broy./Diag. 0.40E+00 5.9 0.00001346 -820.3798337786 -1.02E-02
12 Broy./Diag. 0.40E+00 5.9 0.00000735 -820.3815463372 -1.71E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999996 0.0000000004
Core density on regular grids: 575.9999999533 -0.0000000467
Total charge density on r-space grids: -0.0000000463
Total charge density g-space grids: -0.0000000463
Overlap energy of the core charge distribution: 0.00002812782488
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.50089116855270
Hartree energy: 749.05247408374328
Exchange-correlation energy: -252.36784748069135
Dispersion energy: -0.32595078241822
Electronic entropic energy: -0.00000000003927
Fermi energy: -0.08960033110439
Total energy: -820.38154633721842
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.381313294353731
MD| ***************************************************************************
MD| Step number 58
MD| Time [fs] 58.000000
MD| Conserved quantity [hartree] -0.820295755455E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 76.489211 76.832011
MD| Energy drift per atom [K] 0.473663370399E+02 0.127708037085E+02
MD| Potential energy [hartree] -0.820381313294E+03 -0.820403379338E+03
MD| Kinetic energy [hartree] 0.113942716993E+00 0.108656911590E+00
MD| Temperature [K] 171.743300 163.776124
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.0 0.92601660 -815.2590835056 -8.15E+02
2 Broy./Diag. 0.40E+00 6.6 0.03392528 -793.9495734909 2.13E+01
3 Broy./Diag. 0.40E+00 6.4 0.01994231 -816.3791241614 -2.24E+01
4 Broy./Diag. 0.40E+00 6.2 0.00254679 -822.3365875804 -5.96E+00
5 Broy./Diag. 0.40E+00 5.7 0.00109768 -820.7319995220 1.60E+00
6 Broy./Diag. 0.40E+00 6.0 0.00013042 -820.3574844862 3.75E-01
7 Broy./Diag. 0.40E+00 5.8 0.00005028 -820.3520670037 5.42E-03
8 Broy./Diag. 0.40E+00 5.7 0.00006133 -820.3556985472 -3.63E-03
9 Broy./Diag. 0.40E+00 5.9 0.00005251 -820.3620531929 -6.35E-03
10 Broy./Diag. 0.40E+00 5.8 0.00005654 -820.3716942747 -9.64E-03
11 Broy./Diag. 0.40E+00 5.7 0.00001282 -820.3818428253 -1.01E-02
12 Broy./Diag. 0.40E+00 6.1 0.00000722 -820.3835465830 -1.70E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999999 0.0000000001
Core density on regular grids: 575.9999999533 -0.0000000467
Total charge density on r-space grids: -0.0000000465
Total charge density g-space grids: -0.0000000465
Overlap energy of the core charge distribution: 0.00002802603282
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.49301878629069
Hartree energy: 749.05650159415893
Exchange-correlation energy: -252.36607233489224
Dispersion energy: -0.32588120031627
Electronic entropic energy: -0.00000000004765
Fermi energy: -0.08959954095235
Total energy: -820.38354658296407
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.383324120919724
MD| ***************************************************************************
MD| Step number 59
MD| Time [fs] 59.000000
MD| Conserved quantity [hartree] -0.820294764640E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 76.402189 76.824726
MD| Energy drift per atom [K] 0.495390741159E+02 0.133939947324E+02
MD| Potential energy [hartree] -0.820383324121E+03 -0.820403039419E+03
MD| Kinetic energy [hartree] 0.117815943775E+00 0.108812149424E+00
MD| Temperature [K] 177.581328 164.010111
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.4 0.92592250 -815.2575185395 -8.15E+02
2 Broy./Diag. 0.40E+00 5.9 0.03069473 -793.9510760782 2.13E+01
3 Broy./Diag. 0.40E+00 5.7 0.01988887 -816.3856031359 -2.24E+01
4 Broy./Diag. 0.40E+00 5.8 0.00243324 -822.3333016936 -5.95E+00
5 Broy./Diag. 0.40E+00 5.5 0.00107746 -820.7314075707 1.60E+00
6 Broy./Diag. 0.40E+00 5.8 0.00012210 -820.3596338636 3.72E-01
7 Broy./Diag. 0.40E+00 5.8 0.00005168 -820.3542230145 5.41E-03
8 Broy./Diag. 0.40E+00 6.0 0.00006083 -820.3577979385 -3.57E-03
9 Broy./Diag. 0.40E+00 6.1 0.00005225 -820.3641614369 -6.36E-03
10 Broy./Diag. 0.40E+00 6.0 0.00005479 -820.3737598631 -9.60E-03
11 Broy./Diag. 0.40E+00 6.4 0.00001228 -820.3838238747 -1.01E-02
12 Broy./Diag. 0.40E+00 6.3 0.00000697 -820.3855236161 -1.70E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999996 0.0000000004
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000462
Total charge density g-space grids: -0.0000000462
Overlap energy of the core charge distribution: 0.00002797666913
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.48826062627506
Hartree energy: 749.05822268923805
Exchange-correlation energy: -252.36508510564775
Dispersion energy: -0.32580834841031
Electronic entropic energy: -0.00000000005695
Fermi energy: -0.08984250510460
Total energy: -820.38552361612312
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.385318127649953
MD| ***************************************************************************
MD| Step number 60
MD| Time [fs] 60.000000
MD| Conserved quantity [hartree] -0.820293996565E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 76.080091 76.812315
MD| Energy drift per atom [K] 0.512233695961E+02 0.140244843134E+02
MD| Potential energy [hartree] -0.820385318128E+03 -0.820402744064E+03
MD| Kinetic energy [hartree] 0.121694835327E+00 0.109026860856E+00
MD| Temperature [K] 183.427894 164.333740
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.6 0.92602919 -815.2545643208 -8.15E+02
2 Broy./Diag. 0.40E+00 5.7 0.02963081 -793.9483678110 2.13E+01
3 Broy./Diag. 0.40E+00 5.6 0.01990901 -816.3891347146 -2.24E+01
4 Broy./Diag. 0.40E+00 6.6 0.00225076 -822.3289571088 -5.94E+00
5 Broy./Diag. 0.40E+00 5.9 0.00103311 -820.7299964738 1.60E+00
6 Broy./Diag. 0.40E+00 5.7 0.00012135 -820.3607003262 3.69E-01
7 Broy./Diag. 0.40E+00 5.7 0.00005157 -820.3551047187 5.60E-03
8 Broy./Diag. 0.40E+00 5.7 0.00005964 -820.3586510247 -3.55E-03
9 Broy./Diag. 0.40E+00 5.6 0.00005466 -820.3650684342 -6.42E-03
10 Broy./Diag. 0.40E+00 5.9 0.00005398 -820.3745682047 -9.50E-03
11 Broy./Diag. 0.40E+00 5.8 0.00001171 -820.3845832036 -1.00E-02
12 Broy./Diag. 0.40E+00 5.8 0.00000687 -820.3862860911 -1.70E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999979 0.0000000021
Core density on regular grids: 575.9999999535 -0.0000000465
Total charge density on r-space grids: -0.0000000445
Total charge density g-space grids: -0.0000000445
Overlap energy of the core charge distribution: 0.00002801616701
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.48755146120163
Hartree energy: 749.05779830963672
Exchange-correlation energy: -252.36479283081090
Dispersion energy: -0.32572959305305
Electronic entropic energy: -0.00000000007181
Fermi energy: -0.09017312069690
Total energy: -820.38628609112095
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.386101204726515
MD| ***************************************************************************
MD| Step number 61
MD| Time [fs] 61.000000
MD| Conserved quantity [hartree] -0.820293348246E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 74.750508 76.778515
MD| Energy drift per atom [K] 0.526450546962E+02 0.146576084181E+02
MD| Potential energy [hartree] -0.820386101205E+03 -0.820402471230E+03
MD| Kinetic energy [hartree] 0.123989864818E+00 0.109272156003E+00
MD| Temperature [K] 186.887140 164.703468
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.3 0.92605879 -815.2499910647 -8.15E+02
2 Broy./Diag. 0.40E+00 5.8 0.02857187 -793.9417506375 2.13E+01
3 Broy./Diag. 0.40E+00 5.9 0.01996534 -816.3871557852 -2.24E+01
4 Broy./Diag. 0.40E+00 5.9 0.00201164 -822.3245262878 -5.94E+00
5 Broy./Diag. 0.40E+00 5.6 0.00097650 -820.7274997679 1.60E+00
6 Broy./Diag. 0.40E+00 5.9 0.00011929 -820.3594206303 3.68E-01
7 Broy./Diag. 0.40E+00 5.9 0.00005218 -820.3534924289 5.93E-03
8 Broy./Diag. 0.40E+00 6.0 0.00005804 -820.3570255009 -3.53E-03
9 Broy./Diag. 0.40E+00 6.0 0.00005631 -820.3635106085 -6.49E-03
10 Broy./Diag. 0.40E+00 5.5 0.00005338 -820.3728654781 -9.35E-03
11 Broy./Diag. 0.40E+00 6.0 0.00001185 -820.3828899639 -1.00E-02
12 Broy./Diag. 0.40E+00 6.0 0.00000675 -820.3846044517 -1.71E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000459
Total charge density g-space grids: -0.0000000459
Overlap energy of the core charge distribution: 0.00002815290509
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.48937833580544
Hartree energy: 749.05723775693980
Exchange-correlation energy: -252.36446485593544
Dispersion energy: -0.32564238713413
Electronic entropic energy: -0.00000000009116
Fermi energy: -0.09014170238008
Total energy: -820.38460445170097
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.384437259437163
MD| ***************************************************************************
MD| Step number 62
MD| Time [fs] 62.000000
MD| Conserved quantity [hartree] -0.820292427949E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 75.540137 76.758541
MD| Energy drift per atom [K] 0.546631571034E+02 0.153028592033E+02
MD| Potential energy [hartree] -0.820384437259E+03 -0.820402180360E+03
MD| Kinetic energy [hartree] 0.125552310947E+00 0.109534739147E+00
MD| Temperature [K] 189.242180 165.099254
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.5 0.92598338 -815.2440978171 -8.15E+02
2 Broy./Diag. 0.40E+00 5.6 0.02909839 -793.9324474629 2.13E+01
3 Broy./Diag. 0.40E+00 5.6 0.01998942 -816.3794095273 -2.24E+01
4 Broy./Diag. 0.40E+00 5.5 0.00200816 -822.3214875914 -5.94E+00
5 Broy./Diag. 0.40E+00 6.3 0.00093999 -820.7245118749 1.60E+00
6 Broy./Diag. 0.40E+00 6.4 0.00011582 -820.3557989120 3.69E-01
7 Broy./Diag. 0.40E+00 6.0 0.00005266 -820.3494831858 6.32E-03
8 Broy./Diag. 0.40E+00 6.2 0.00005596 -820.3530081199 -3.52E-03
9 Broy./Diag. 0.40E+00 6.0 0.00005766 -820.3595414877 -6.53E-03
10 Broy./Diag. 0.40E+00 5.9 0.00005281 -820.3687524965 -9.21E-03
11 Broy./Diag. 0.40E+00 5.8 0.00001227 -820.3788193592 -1.01E-02
12 Broy./Diag. 0.40E+00 5.7 0.00000683 -820.3805413924 -1.72E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999981 0.0000000019
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000447
Total charge density g-space grids: -0.0000000447
Overlap energy of the core charge distribution: 0.00002835808826
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.49296924309817
Hartree energy: 749.05711445879479
Exchange-correlation energy: -252.36396590207704
Dispersion energy: -0.32554609604035
Electronic entropic energy: -0.00000000012033
Fermi energy: -0.09032082542825
Total energy: -820.38054139244696
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.380390140807094
MD| ***************************************************************************
MD| Step number 63
MD| Time [fs] 63.000000
MD| Conserved quantity [hartree] -0.820291513388E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 76.179101 76.749344
MD| Energy drift per atom [K] 0.566686778999E+02 0.159594595001E+02
MD| Potential energy [hartree] -0.820380390141E+03 -0.820401834483E+03
MD| Kinetic energy [hartree] 0.122509497089E+00 0.109740687686E+00
MD| Temperature [K] 184.655815 165.409675
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.0 0.92580585 -815.2376053178 -8.15E+02
2 Broy./Diag. 0.40E+00 5.8 0.03010504 -793.9230927285 2.13E+01
3 Broy./Diag. 0.40E+00 5.7 0.01997023 -816.3676463784 -2.24E+01
4 Broy./Diag. 0.40E+00 5.6 0.00202186 -822.3205897315 -5.95E+00
5 Broy./Diag. 0.40E+00 5.9 0.00096695 -820.7217079787 1.60E+00
6 Broy./Diag. 0.40E+00 5.9 0.00011050 -820.3506380722 3.71E-01
7 Broy./Diag. 0.40E+00 5.8 0.00005336 -820.3439927134 6.65E-03
8 Broy./Diag. 0.40E+00 6.0 0.00005353 -820.3475065690 -3.51E-03
9 Broy./Diag. 0.40E+00 6.1 0.00005851 -820.3540536266 -6.55E-03
10 Broy./Diag. 0.40E+00 6.1 0.00005247 -820.3631511371 -9.10E-03
11 Broy./Diag. 0.40E+00 6.0 0.00001221 -820.3732673533 -1.01E-02
12 Broy./Diag. 0.40E+00 6.2 0.00000675 -820.3749886417 -1.72E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999994 0.0000000006
Core density on regular grids: 575.9999999533 -0.0000000467
Total charge density on r-space grids: -0.0000000461
Total charge density g-space grids: -0.0000000461
Overlap energy of the core charge distribution: 0.00002857183781
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.49584221467944
Hartree energy: 749.05866304298831
Exchange-correlation energy: -252.36293979589328
Dispersion energy: -0.32544122091735
Electronic entropic energy: -0.00000000015881
Fermi energy: -0.09032937400968
Total energy: -820.37498864165434
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.374847491052719
MD| ***************************************************************************
MD| Step number 64
MD| Time [fs] 64.000000
MD| Conserved quantity [hartree] -0.820290849099E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 75.504121 76.729887
MD| Energy drift per atom [K] 0.581253844499E+02 0.166183020774E+02
MD| Potential energy [hartree] -0.820374847491E+03 -0.820401412811E+03
MD| Kinetic energy [hartree] 0.118067378519E+00 0.109870792230E+00
MD| Temperature [K] 177.960310 165.605779
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.8 0.92553279 -815.2314846663 -8.15E+02
2 Broy./Diag. 0.40E+00 5.7 0.03034516 -793.9176391555 2.13E+01
3 Broy./Diag. 0.40E+00 6.1 0.01990151 -816.3549336470 -2.24E+01
4 Broy./Diag. 0.40E+00 6.7 0.00212302 -822.3211204261 -5.97E+00
5 Broy./Diag. 0.40E+00 5.9 0.00097894 -820.7191451217 1.60E+00
6 Broy./Diag. 0.40E+00 5.8 0.00010207 -820.3448491867 3.74E-01
7 Broy./Diag. 0.40E+00 5.9 0.00005431 -820.3380156010 6.83E-03
8 Broy./Diag. 0.40E+00 5.9 0.00005078 -820.3415092365 -3.49E-03
9 Broy./Diag. 0.40E+00 5.8 0.00005918 -820.3480359304 -6.53E-03
10 Broy./Diag. 0.40E+00 5.5 0.00005235 -820.3570682269 -9.03E-03
11 Broy./Diag. 0.40E+00 5.8 0.00001174 -820.3672245888 -1.02E-02
12 Broy./Diag. 0.40E+00 5.8 0.00000648 -820.3689282858 -1.70E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999532 -0.0000000468
Total charge density on r-space grids: -0.0000000460
Total charge density g-space grids: -0.0000000460
Overlap energy of the core charge distribution: 0.00002872314972
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.49308596119238
Hartree energy: 749.06478814701836
Exchange-correlation energy: -252.36036035216964
Dispersion energy: -0.32532931061809
Electronic entropic energy: -0.00000000020701
Fermi energy: -0.09042450255167
Total energy: -820.36892828582484
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.368789249218366
MD| ***************************************************************************
MD| Step number 65
MD| Time [fs] 65.000000
MD| Conserved quantity [hartree] -0.820290090792E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 76.401162 76.724830
MD| Energy drift per atom [K] 0.597882602568E+02 0.172824552802E+02
MD| Potential energy [hartree] -0.820368789249E+03 -0.820400910910E+03
MD| Kinetic energy [hartree] 0.114272986820E+00 0.109938518301E+00
MD| Temperature [K] 172.241108 165.707861
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.7 0.92517326 -815.2267142840 -8.15E+02
2 Broy./Diag. 0.40E+00 5.6 0.03147215 -793.9191497772 2.13E+01
3 Broy./Diag. 0.40E+00 5.8 0.01985959 -816.3452350368 -2.24E+01
4 Broy./Diag. 0.40E+00 5.8 0.00218454 -822.3227002784 -5.98E+00
5 Broy./Diag. 0.40E+00 5.9 0.00098127 -820.7173779822 1.61E+00
6 Broy./Diag. 0.40E+00 5.7 0.00009071 -820.3399770968 3.77E-01
7 Broy./Diag. 0.40E+00 5.9 0.00005565 -820.3331449268 6.83E-03
8 Broy./Diag. 0.40E+00 6.2 0.00004894 -820.3366018198 -3.46E-03
9 Broy./Diag. 0.40E+00 6.2 0.00005944 -820.3430760929 -6.47E-03
10 Broy./Diag. 0.40E+00 6.3 0.00005224 -820.3520899379 -9.01E-03
11 Broy./Diag. 0.40E+00 6.0 0.00001197 -820.3622687789 -1.02E-02
12 Broy./Diag. 0.40E+00 5.9 0.00000632 -820.3639409705 -1.67E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999997 0.0000000003
Core density on regular grids: 575.9999999533 -0.0000000467
Total charge density on r-space grids: -0.0000000463
Total charge density g-space grids: -0.0000000463
Overlap energy of the core charge distribution: 0.00002875335199
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.48190807908907
Hartree energy: 749.07640830680134
Exchange-correlation energy: -252.35593275742656
Dispersion energy: -0.32521189787791
Electronic entropic energy: -0.00000000025848
Fermi energy: -0.09046501739536
Total energy: -820.36394097051129
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.363795952447958
MD| ***************************************************************************
MD| Step number 66
MD| Time [fs] 66.000000
MD| Conserved quantity [hartree] -0.820289265143E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 76.519391 76.721717
MD| Energy drift per atom [K] 0.615988082518E+02 0.179539151737E+02
MD| Potential energy [hartree] -0.820363795952E+03 -0.820400348563E+03
MD| Kinetic energy [hartree] 0.111061564714E+00 0.109955534155E+00
MD| Temperature [K] 167.400604 165.733509
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.4 0.92524824 -815.2239754705 -8.15E+02
2 Broy./Diag. 0.40E+00 6.5 0.03405844 -793.9287881319 2.13E+01
3 Broy./Diag. 0.40E+00 5.9 0.01982229 -816.3420120938 -2.24E+01
4 Broy./Diag. 0.40E+00 5.7 0.00216902 -822.3250302776 -5.98E+00
5 Broy./Diag. 0.40E+00 5.6 0.00102868 -820.7170082716 1.61E+00
6 Broy./Diag. 0.40E+00 5.4 0.00009161 -820.3375491681 3.79E-01
7 Broy./Diag. 0.40E+00 5.7 0.00005719 -820.3309178176 6.63E-03
8 Broy./Diag. 0.40E+00 5.7 0.00004865 -820.3343082493 -3.39E-03
9 Broy./Diag. 0.40E+00 5.7 0.00005919 -820.3407009681 -6.39E-03
10 Broy./Diag. 0.40E+00 6.0 0.00005185 -820.3497253206 -9.02E-03
11 Broy./Diag. 0.40E+00 5.6 0.00001225 -820.3599104159 -1.02E-02
12 Broy./Diag. 0.40E+00 5.9 0.00000649 -820.3615463876 -1.64E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999983 0.0000000017
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000449
Total charge density g-space grids: -0.0000000449
Overlap energy of the core charge distribution: 0.00002863264707
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.46204783792223
Hartree energy: 749.09263964849129
Exchange-correlation energy: -252.35003055365598
Dispersion energy: -0.32509049856073
Electronic entropic energy: -0.00000000030207
Fermi energy: -0.09056303740573
Total energy: -820.36154638764856
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.361393370421069
MD| ***************************************************************************
MD| Step number 67
MD| Time [fs] 67.000000
MD| Conserved quantity [hartree] -0.820288665531E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 74.727605 76.691954
MD| Energy drift per atom [K] 0.629136861641E+02 0.186249565318E+02
MD| Potential energy [hartree] -0.820361393370E+03 -0.820399767142E+03
MD| Kinetic energy [hartree] 0.110388653368E+00 0.109961998621E+00
MD| Temperature [K] 166.386340 165.743252
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.7 0.92555380 -815.2233276119 -8.15E+02
2 Broy./Diag. 0.40E+00 5.6 0.03531936 -793.9457257363 2.13E+01
3 Broy./Diag. 0.40E+00 5.8 0.01974222 -816.3463493153 -2.24E+01
4 Broy./Diag. 0.40E+00 5.9 0.00209518 -822.3273485443 -5.98E+00
5 Broy./Diag. 0.40E+00 5.9 0.00105279 -820.7177834638 1.61E+00
6 Broy./Diag. 0.40E+00 6.1 0.00008684 -820.3379061014 3.80E-01
7 Broy./Diag. 0.40E+00 5.7 0.00005870 -820.3316574519 6.25E-03
8 Broy./Diag. 0.40E+00 6.1 0.00004803 -820.3349451611 -3.29E-03
9 Broy./Diag. 0.40E+00 6.2 0.00005847 -820.3412460487 -6.30E-03
10 Broy./Diag. 0.40E+00 6.0 0.00005351 -820.3502904660 -9.04E-03
11 Broy./Diag. 0.40E+00 5.6 0.00001237 -820.3604596747 -1.02E-02
12 Broy./Diag. 0.40E+00 6.6 0.00000643 -820.3620677300 -1.61E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999996 0.0000000004
Core density on regular grids: 575.9999999533 -0.0000000467
Total charge density on r-space grids: -0.0000000463
Total charge density g-space grids: -0.0000000463
Overlap energy of the core charge distribution: 0.00002837198492
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.43456751088092
Hartree energy: 749.11241635672400
Exchange-correlation energy: -252.34297293059052
Dispersion energy: -0.32496558447717
Electronic entropic energy: -0.00000000032530
Fermi energy: -0.09056716998622
Total energy: -820.36206772999378
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.361910168223062
MD| ***************************************************************************
MD| Step number 68
MD| Time [fs] 68.000000
MD| Conserved quantity [hartree] -0.820288183293E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 77.436053 76.702897
MD| Energy drift per atom [K] 0.639711751011E+02 0.192918126872E+02
MD| Potential energy [hartree] -0.820361910168E+03 -0.820399210422E+03
MD| Kinetic energy [hartree] 0.111070728231E+00 0.109978303468E+00
MD| Temperature [K] 167.414416 165.767828
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.4 0.92570740 -815.2243361495 -8.15E+02
2 Broy./Diag. 0.40E+00 4.7 0.03529213 -793.9665493418 2.13E+01
3 Broy./Diag. 0.40E+00 6.1 0.01961952 -816.3569974433 -2.24E+01
4 Broy./Diag. 0.40E+00 5.7 0.00228130 -822.3288984013 -5.97E+00
5 Broy./Diag. 0.40E+00 5.8 0.00104804 -820.7191170148 1.61E+00
6 Broy./Diag. 0.40E+00 5.8 0.00007639 -820.3405965099 3.79E-01
7 Broy./Diag. 0.40E+00 5.7 0.00005999 -820.3348582927 5.74E-03
8 Broy./Diag. 0.40E+00 5.9 0.00004686 -820.3380223584 -3.16E-03
9 Broy./Diag. 0.40E+00 6.2 0.00005738 -820.3442437614 -6.22E-03
10 Broy./Diag. 0.40E+00 6.1 0.00005482 -820.3533153699 -9.07E-03
11 Broy./Diag. 0.40E+00 6.0 0.00001247 -820.3634374031 -1.01E-02
12 Broy./Diag. 0.40E+00 6.0 0.00000613 -820.3650240595 -1.59E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999996 0.0000000004
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000462
Total charge density g-space grids: -0.0000000462
Overlap energy of the core charge distribution: 0.00002802849587
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.40399946726041
Hartree energy: 749.13265802452258
Exchange-correlation energy: -252.33572983666627
Dispersion energy: -0.32483828857071
Electronic entropic energy: -0.00000000032412
Fermi energy: -0.09060085208533
Total energy: -820.36502405947272
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.364863180104294
MD| ***************************************************************************
MD| Step number 69
MD| Time [fs] 69.000000
MD| Conserved quantity [hartree] -0.820287765712E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 74.456823 76.670345
MD| Energy drift per atom [K] 0.648868794560E+02 0.199526107563E+02
MD| Potential energy [hartree] -0.820364863180E+03 -0.820398712635E+03
MD| Kinetic energy [hartree] 0.114432476722E+00 0.110042856704E+00
MD| Temperature [K] 172.481504 165.865128
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.2 0.92574692 -815.2259705982 -8.15E+02
2 Broy./Diag. 0.40E+00 5.4 0.03408431 -793.9863647445 2.12E+01
3 Broy./Diag. 0.40E+00 5.6 0.01950718 -816.3710052976 -2.24E+01
4 Broy./Diag. 0.40E+00 5.6 0.00232608 -822.3291027404 -5.96E+00
5 Broy./Diag. 0.40E+00 5.6 0.00101870 -820.7203770569 1.61E+00
6 Broy./Diag. 0.40E+00 5.7 0.00007601 -820.3446195373 3.76E-01
7 Broy./Diag. 0.40E+00 5.6 0.00006074 -820.3394101187 5.21E-03
8 Broy./Diag. 0.40E+00 5.8 0.00004606 -820.3424575340 -3.05E-03
9 Broy./Diag. 0.40E+00 5.9 0.00005634 -820.3486323021 -6.17E-03
10 Broy./Diag. 0.40E+00 6.2 0.00005555 -820.3577448807 -9.11E-03
11 Broy./Diag. 0.40E+00 5.8 0.00001267 -820.3677736562 -1.00E-02
12 Broy./Diag. 0.40E+00 6.1 0.00000557 -820.3693452924 -1.57E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999996 0.0000000004
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000462
Total charge density g-space grids: -0.0000000462
Overlap energy of the core charge distribution: 0.00002768856985
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.37651063975079
Hartree energy: 749.14953198585636
Exchange-correlation energy: -252.32956912449828
Dispersion energy: -0.32470502760847
Electronic entropic energy: -0.00000000030333
Fermi energy: -0.09061458783574
Total energy: -820.36934529242376
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.369172436314670
MD| ***************************************************************************
MD| Step number 70
MD| Time [fs] 70.000000
MD| Conserved quantity [hartree] -0.820287545419E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 74.099499 76.633619
MD| Energy drift per atom [K] 0.653699559689E+02 0.206014299736E+02
MD| Potential energy [hartree] -0.820369172436E+03 -0.820398290633E+03
MD| Kinetic energy [hartree] 0.120706212244E+00 0.110195190355E+00
MD| Temperature [K] 181.937765 166.094737
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.6 0.92566382 -815.2269174920 -8.15E+02
2 Broy./Diag. 0.40E+00 5.7 0.03170438 -793.9998094630 2.12E+01
3 Broy./Diag. 0.40E+00 5.6 0.01937429 -816.3834197065 -2.24E+01
4 Broy./Diag. 0.40E+00 5.8 0.00224482 -822.3272132292 -5.94E+00
5 Broy./Diag. 0.40E+00 5.8 0.00098275 -820.7204299042 1.61E+00
6 Broy./Diag. 0.40E+00 5.7 0.00007727 -820.3479888781 3.72E-01
7 Broy./Diag. 0.40E+00 5.7 0.00006060 -820.3431706049 4.82E-03
8 Broy./Diag. 0.40E+00 5.8 0.00004696 -820.3461424424 -2.97E-03
9 Broy./Diag. 0.40E+00 5.9 0.00005545 -820.3523170635 -6.17E-03
10 Broy./Diag. 0.40E+00 5.9 0.00005577 -820.3614628908 -9.15E-03
11 Broy./Diag. 0.40E+00 5.7 0.00001332 -820.3713627526 -9.90E-03
12 Broy./Diag. 0.40E+00 5.7 0.00000579 -820.3729308999 -1.57E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999997 0.0000000003
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000463
Total charge density g-space grids: -0.0000000463
Overlap energy of the core charge distribution: 0.00002745559366
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.35786722508601
Hartree energy: 749.16022202619183
Exchange-correlation energy: -252.32534384132865
Dispersion energy: -0.32456231094038
Electronic entropic energy: -0.00000000027342
Fermi energy: -0.09061880670416
Total energy: -820.37293089986133
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.372743881426572
MD| ***************************************************************************
MD| Step number 71
MD| Time [fs] 71.000000
MD| Conserved quantity [hartree] -0.820287287306E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 74.429418 76.602574
MD| Energy drift per atom [K] 0.659359671542E+02 0.212399445818E+02
MD| Potential energy [hartree] -0.820372743881E+03 -0.820397930819E+03
MD| Kinetic energy [hartree] 0.125579075625E+00 0.110411864795E+00
MD| Temperature [K] 189.282522 166.421326
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.5 0.92544067 -815.2261291798 -8.15E+02
2 Broy./Diag. 0.40E+00 5.6 0.02995300 -794.0027765766 2.12E+01
3 Broy./Diag. 0.40E+00 5.4 0.01935354 -816.3896576500 -2.24E+01
4 Broy./Diag. 0.40E+00 5.7 0.00219686 -822.3233654298 -5.93E+00
5 Broy./Diag. 0.40E+00 5.7 0.00097492 -820.7187225765 1.60E+00
6 Broy./Diag. 0.40E+00 5.9 0.00007667 -820.3490072667 3.70E-01
7 Broy./Diag. 0.40E+00 5.8 0.00005993 -820.3442964397 4.71E-03
8 Broy./Diag. 0.40E+00 5.6 0.00004706 -820.3472509167 -2.95E-03
9 Broy./Diag. 0.40E+00 5.8 0.00005418 -820.3534636169 -6.21E-03
10 Broy./Diag. 0.40E+00 6.1 0.00005548 -820.3626070492 -9.14E-03
11 Broy./Diag. 0.40E+00 6.0 0.00001420 -820.3723875960 -9.78E-03
12 Broy./Diag. 0.40E+00 6.1 0.00000582 -820.3739716494 -1.58E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999994 0.0000000006
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000460
Total charge density g-space grids: -0.0000000460
Overlap energy of the core charge distribution: 0.00002740584932
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.35243950040820
Hartree energy: 749.16276593513476
Exchange-correlation energy: -252.32365354989699
Dispersion energy: -0.32440948650168
Electronic entropic energy: -0.00000000024417
Fermi energy: -0.09064617950255
Total energy: -820.37397164944127
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.373775409459540
MD| ***************************************************************************
MD| Step number 72
MD| Time [fs] 72.000000
MD| Conserved quantity [hartree] -0.820286858496E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 74.539521 76.573920
MD| Energy drift per atom [K] 0.668762957435E+02 0.218737827924E+02
MD| Potential energy [hartree] -0.820373775409E+03 -0.820397595327E+03
MD| Kinetic energy [hartree] 0.125633216919E+00 0.110623272463E+00
MD| Temperature [K] 189.364128 166.739976
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.8 0.92570650 -815.2233625577 -8.15E+02
2 Broy./Diag. 0.40E+00 6.1 0.02916558 -793.9943942304 2.12E+01
3 Broy./Diag. 0.40E+00 6.0 0.01933403 -816.3880524934 -2.24E+01
4 Broy./Diag. 0.40E+00 6.1 0.00204512 -822.3187981837 -5.93E+00
5 Broy./Diag. 0.40E+00 6.1 0.00098864 -820.7158105691 1.60E+00
6 Broy./Diag. 0.40E+00 6.1 0.00006821 -820.3473702223 3.68E-01
7 Broy./Diag. 0.40E+00 5.8 0.00005932 -820.3424432875 4.93E-03
8 Broy./Diag. 0.40E+00 5.9 0.00004693 -820.3454304333 -2.99E-03
9 Broy./Diag. 0.40E+00 5.8 0.00005414 -820.3516857857 -6.26E-03
10 Broy./Diag. 0.40E+00 6.1 0.00005491 -820.3607839489 -9.10E-03
11 Broy./Diag. 0.40E+00 6.9 0.00001467 -820.3704978339 -9.71E-03
12 Broy./Diag. 0.40E+00 6.0 0.00000625 -820.3721200736 -1.62E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999998 0.0000000002
Core density on regular grids: 575.9999999533 -0.0000000467
Total charge density on r-space grids: -0.0000000465
Total charge density g-space grids: -0.0000000465
Overlap energy of the core charge distribution: 0.00002755282699
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.36166745202001
Hartree energy: 749.15638358436513
Exchange-correlation energy: -252.32481094954986
Dispersion energy: -0.32424625880581
Electronic entropic energy: -0.00000000022044
Fermi energy: -0.09059512089614
Total energy: -820.37212007355447
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.371923748397990
MD| ***************************************************************************
MD| Step number 73
MD| Time [fs] 73.000000
MD| Conserved quantity [hartree] -0.820286531455E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 78.038591 76.593984
MD| Energy drift per atom [K] 0.675934570571E+02 0.225000797001E+02
MD| Potential energy [hartree] -0.820371923748E+03 -0.820397243662E+03
MD| Kinetic energy [hartree] 0.124849517136E+00 0.110818152527E+00
MD| Temperature [K] 188.182875 167.033714
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.7 0.92589228 -815.2190723047 -8.15E+02
2 Broy./Diag. 0.40E+00 5.8 0.02764627 -793.9773985293 2.12E+01
3 Broy./Diag. 0.40E+00 5.7 0.01944277 -816.3794158183 -2.24E+01
4 Broy./Diag. 0.40E+00 5.8 0.00192494 -822.3148192698 -5.94E+00
5 Broy./Diag. 0.40E+00 5.9 0.00098486 -820.7125304310 1.60E+00
6 Broy./Diag. 0.40E+00 5.7 0.00007282 -820.3435926388 3.69E-01
7 Broy./Diag. 0.40E+00 6.0 0.00005820 -820.3381979377 5.39E-03
8 Broy./Diag. 0.40E+00 6.1 0.00004606 -820.3412374646 -3.04E-03
9 Broy./Diag. 0.40E+00 6.0 0.00005497 -820.3475130329 -6.28E-03
10 Broy./Diag. 0.40E+00 5.9 0.00005418 -820.3565274073 -9.01E-03
11 Broy./Diag. 0.40E+00 6.2 0.00001473 -820.3662615635 -9.73E-03
12 Broy./Diag. 0.40E+00 6.0 0.00000637 -820.3679297561 -1.67E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999998 0.0000000002
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000464
Total charge density g-space grids: -0.0000000464
Overlap energy of the core charge distribution: 0.00002785063305
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.38209783356922
Hartree energy: 749.14328809329538
Exchange-correlation energy: -252.32812909067906
Dispersion energy: -0.32407298854629
Electronic entropic energy: -0.00000000020222
Fermi energy: -0.09061027796147
Total energy: -820.36792975612036
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.367743649667432
MD| ***************************************************************************
MD| Step number 74
MD| Time [fs] 74.000000
MD| Conserved quantity [hartree] -0.820286338543E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 76.271068 76.589621
MD| Energy drift per atom [K] 0.680164892165E+02 0.231151663152E+02
MD| Potential energy [hartree] -0.820367743650E+03 -0.820396845013E+03
MD| Kinetic energy [hartree] 0.120752379492E+00 0.110952398838E+00
MD| Temperature [K] 182.007351 167.236061
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.6 0.92598859 -815.2143008580 -8.15E+02
2 Broy./Diag. 0.40E+00 5.8 0.02778337 -793.9573502166 2.13E+01
3 Broy./Diag. 0.40E+00 5.9 0.01959948 -816.3667769141 -2.24E+01
4 Broy./Diag. 0.40E+00 5.9 0.00185770 -822.3123921574 -5.95E+00
5 Broy./Diag. 0.40E+00 6.1 0.00096383 -820.7097627039 1.60E+00
6 Broy./Diag. 0.40E+00 6.3 0.00008495 -820.3388909633 3.71E-01
7 Broy./Diag. 0.40E+00 6.1 0.00005702 -820.3329331888 5.96E-03
8 Broy./Diag. 0.40E+00 6.2 0.00004952 -820.3360157200 -3.08E-03
9 Broy./Diag. 0.40E+00 6.0 0.00005506 -820.3422857128 -6.27E-03
10 Broy./Diag. 0.40E+00 6.1 0.00005397 -820.3512020708 -8.92E-03
11 Broy./Diag. 0.40E+00 6.2 0.00001451 -820.3610166945 -9.81E-03
12 Broy./Diag. 0.40E+00 5.4 0.00000650 -820.3627320831 -1.72E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999992 0.0000000008
Core density on regular grids: 575.9999999533 -0.0000000467
Total charge density on r-space grids: -0.0000000459
Total charge density g-space grids: -0.0000000459
Overlap energy of the core charge distribution: 0.00002820637718
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.40669584070827
Hartree energy: 749.12777610681269
Exchange-correlation energy: -252.33219940051640
Dispersion energy: -0.32389138212193
Electronic entropic energy: -0.00000000018843
Fermi energy: -0.09065174684420
Total energy: -820.36273208311900
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.362563649108893
MD| ***************************************************************************
MD| Step number 75
MD| Time [fs] 75.000000
MD| Conserved quantity [hartree] -0.820286107626E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 77.228717 76.598142
MD| Energy drift per atom [K] 0.685228626777E+02 0.237206022667E+02
MD| Potential energy [hartree] -0.820362563649E+03 -0.820396387928E+03
MD| Kinetic energy [hartree] 0.115423447044E+00 0.111012012814E+00
MD| Temperature [K] 173.975171 167.325915
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.3 0.92599217 -815.2103872205 -8.15E+02
2 Broy./Diag. 0.40E+00 5.8 0.02815403 -793.9406221080 2.13E+01
3 Broy./Diag. 0.40E+00 6.6 0.01975117 -816.3546181209 -2.24E+01
4 Broy./Diag. 0.40E+00 5.9 0.00191170 -822.3121136180 -5.96E+00
5 Broy./Diag. 0.40E+00 6.0 0.00097464 -820.7085037299 1.60E+00
6 Broy./Diag. 0.40E+00 6.0 0.00009206 -820.3350754983 3.73E-01
7 Broy./Diag. 0.40E+00 5.9 0.00005602 -820.3286298965 6.45E-03
8 Broy./Diag. 0.40E+00 5.9 0.00005256 -820.3317362110 -3.11E-03
9 Broy./Diag. 0.40E+00 5.9 0.00005446 -820.3379755183 -6.24E-03
10 Broy./Diag. 0.40E+00 5.8 0.00005390 -820.3468035910 -8.83E-03
11 Broy./Diag. 0.40E+00 5.7 0.00001408 -820.3567183684 -9.91E-03
12 Broy./Diag. 0.40E+00 5.5 0.00000672 -820.3584791709 -1.76E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999997 0.0000000003
Core density on regular grids: 575.9999999532 -0.0000000468
Total charge density on r-space grids: -0.0000000465
Total charge density g-space grids: -0.0000000465
Overlap energy of the core charge distribution: 0.00002850629332
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.42773397881899
Hartree energy: 749.11421047551698
Exchange-correlation energy: -252.33560690036879
Dispersion energy: -0.32370377683621
Electronic entropic energy: -0.00000000017647
Fermi energy: -0.09059434286002
Total energy: -820.35847917094281
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.358327063082356
MD| ***************************************************************************
MD| Step number 76
MD| Time [fs] 76.000000
MD| Conserved quantity [hartree] -0.820285825749E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 75.845259 76.588236
MD| Energy drift per atom [K] 0.691409843556E+02 0.243182388731E+02
MD| Potential energy [hartree] -0.820358327063E+03 -0.820395887127E+03
MD| Kinetic energy [hartree] 0.110874245534E+00 0.111010200086E+00
MD| Temperature [K] 167.118262 167.323183
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.5 0.92601876 -815.2084140175 -8.15E+02
2 Broy./Diag. 0.40E+00 5.6 0.02823104 -793.9327594039 2.13E+01
3 Broy./Diag. 0.40E+00 5.6 0.01978584 -816.3476270634 -2.24E+01
4 Broy./Diag. 0.40E+00 5.9 0.00210044 -822.3143130809 -5.97E+00
5 Broy./Diag. 0.40E+00 6.0 0.00100077 -820.7096079765 1.60E+00
6 Broy./Diag. 0.40E+00 5.9 0.00009906 -820.3339628626 3.76E-01
7 Broy./Diag. 0.40E+00 6.0 0.00005530 -820.3272396691 6.72E-03
8 Broy./Diag. 0.40E+00 5.7 0.00005464 -820.3303504557 -3.11E-03
9 Broy./Diag. 0.40E+00 6.1 0.00005343 -820.3365323559 -6.18E-03
10 Broy./Diag. 0.40E+00 6.3 0.00005361 -820.3452997920 -8.77E-03
11 Broy./Diag. 0.40E+00 6.2 0.00001423 -820.3553003123 -1.00E-02
12 Broy./Diag. 0.40E+00 6.0 0.00000677 -820.3571004009 -1.80E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999994 0.0000000006
Core density on regular grids: 575.9999999533 -0.0000000467
Total charge density on r-space grids: -0.0000000460
Total charge density g-space grids: -0.0000000460
Overlap energy of the core charge distribution: 0.00002865104607
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.43872115885711
Hartree energy: 749.10607932527614
Exchange-correlation energy: -252.33727440976415
Dispersion energy: -0.32351367192176
Electronic entropic energy: -0.00000000016428
Fermi energy: -0.09061669349274
Total energy: -820.35710040086144
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.356959215641837
MD| ***************************************************************************
MD| Step number 77
MD| Time [fs] 77.000000
MD| Conserved quantity [hartree] -0.820285647927E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 76.381810 76.585555
MD| Energy drift per atom [K] 0.695309273621E+02 0.249054166457E+02
MD| Potential energy [hartree] -0.820356959216E+03 -0.820395381570E+03
MD| Kinetic energy [hartree] 0.109475265336E+00 0.110990265869E+00
MD| Temperature [K] 165.009610 167.293137
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.8 0.92595799 -815.2088520420 -8.15E+02
2 Broy./Diag. 0.40E+00 6.4 0.02840211 -793.9365214161 2.13E+01
3 Broy./Diag. 0.40E+00 5.7 0.01980242 -816.3487675512 -2.24E+01
4 Broy./Diag. 0.40E+00 5.8 0.00223653 -822.3186757441 -5.97E+00
5 Broy./Diag. 0.40E+00 5.7 0.00100241 -820.7133204871 1.61E+00
6 Broy./Diag. 0.40E+00 5.7 0.00010400 -820.3365219337 3.77E-01
7 Broy./Diag. 0.40E+00 5.7 0.00005482 -820.3297722415 6.75E-03
8 Broy./Diag. 0.40E+00 5.5 0.00005578 -820.3328763499 -3.10E-03
9 Broy./Diag. 0.40E+00 5.8 0.00005300 -820.3389710219 -6.09E-03
10 Broy./Diag. 0.40E+00 5.8 0.00005292 -820.3477241036 -8.75E-03
11 Broy./Diag. 0.40E+00 5.9 0.00001441 -820.3577728674 -1.00E-02
12 Broy./Diag. 0.40E+00 6.2 0.00000679 -820.3595975572 -1.82E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999994 0.0000000006
Core density on regular grids: 575.9999999535 -0.0000000465
Total charge density on r-space grids: -0.0000000459
Total charge density g-space grids: -0.0000000459
Overlap energy of the core charge distribution: 0.00002859743745
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.43626569234812
Hartree energy: 749.10520134441265
Exchange-correlation energy: -252.33663057126915
Dispersion energy: -0.32332116575614
Electronic entropic energy: -0.00000000015124
Fermi energy: -0.09059389550566
Total energy: -820.35959755716897
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.359458155355924
MD| ***************************************************************************
MD| Step number 78
MD| Time [fs] 78.000000
MD| Conserved quantity [hartree] -0.820285692388E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 75.914573 76.576952
MD| Energy drift per atom [K] 0.694334305157E+02 0.254762886184E+02
MD| Potential energy [hartree] -0.820359458155E+03 -0.820394921014E+03
MD| Kinetic energy [hartree] 0.112673538270E+00 0.111011846284E+00
MD| Temperature [K] 169.830295 167.325664
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.8 0.92578843 -815.2112872893 -8.15E+02
2 Broy./Diag. 0.40E+00 6.0 0.02809436 -793.9512699968 2.13E+01
3 Broy./Diag. 0.40E+00 6.0 0.01977161 -816.3581075276 -2.24E+01
4 Broy./Diag. 0.40E+00 5.8 0.00225722 -822.3240470423 -5.97E+00
5 Broy./Diag. 0.40E+00 6.0 0.00101185 -820.7189450892 1.61E+00
6 Broy./Diag. 0.40E+00 6.2 0.00010854 -820.3423520291 3.77E-01
7 Broy./Diag. 0.40E+00 5.9 0.00005450 -820.3357756172 6.58E-03
8 Broy./Diag. 0.40E+00 6.1 0.00005615 -820.3388653616 -3.09E-03
9 Broy./Diag. 0.40E+00 6.0 0.00005394 -820.3448528728 -5.99E-03
10 Broy./Diag. 0.40E+00 5.9 0.00005196 -820.3536478867 -8.80E-03
11 Broy./Diag. 0.40E+00 5.9 0.00001407 -820.3637000327 -1.01E-02
12 Broy./Diag. 0.40E+00 5.5 0.00000670 -820.3655266897 -1.83E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999995 0.0000000005
Core density on regular grids: 575.9999999535 -0.0000000465
Total charge density on r-space grids: -0.0000000460
Total charge density g-space grids: -0.0000000460
Overlap energy of the core charge distribution: 0.00002836852156
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.42033253100885
Hartree energy: 749.11191872587756
Exchange-correlation energy: -252.33353782703040
Dispersion energy: -0.32312703372107
Electronic entropic energy: -0.00000000013813
Fermi energy: -0.09056624677658
Total energy: -820.36552668967215
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.365379775934571
MD| ***************************************************************************
MD| Step number 79
MD| Time [fs] 79.000000
MD| Conserved quantity [hartree] -0.820285866803E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 77.094457 76.583503
MD| Energy drift per atom [K] 0.690509583550E+02 0.260278667164E+02
MD| Potential energy [hartree] -0.820365379776E+03 -0.820394547074E+03
MD| Kinetic energy [hartree] 0.120369269689E+00 0.111130294682E+00
MD| Temperature [K] 181.429899 167.504199
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.7 0.92571307 -815.2145878336 -8.15E+02
2 Broy./Diag. 0.40E+00 5.7 0.02764431 -793.9731103661 2.12E+01
3 Broy./Diag. 0.40E+00 5.7 0.01982211 -816.3729992912 -2.24E+01
4 Broy./Diag. 0.40E+00 5.3 0.00217450 -822.3288755053 -5.96E+00
5 Broy./Diag. 0.40E+00 5.5 0.00101138 -820.7251072658 1.60E+00
6 Broy./Diag. 0.40E+00 5.6 0.00011287 -820.3499350192 3.75E-01
7 Broy./Diag. 0.40E+00 5.7 0.00005416 -820.3436316049 6.30E-03
8 Broy./Diag. 0.40E+00 5.7 0.00005525 -820.3466953146 -3.06E-03
9 Broy./Diag. 0.40E+00 5.9 0.00005476 -820.3525710696 -5.88E-03
10 Broy./Diag. 0.40E+00 6.5 0.00005126 -820.3614547577 -8.88E-03
11 Broy./Diag. 0.40E+00 6.0 0.00001333 -820.3714742760 -1.00E-02
12 Broy./Diag. 0.40E+00 6.0 0.00000689 -820.3732875475 -1.81E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999977 0.0000000023
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000443
Total charge density g-space grids: -0.0000000443
Overlap energy of the core charge distribution: 0.00002804097543
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.39483150234832
Hartree energy: 749.12445420847689
Exchange-correlation energy: -252.32853073350816
Dispersion energy: -0.32292911150601
Electronic entropic energy: -0.00000000012703
Fermi energy: -0.09065031069857
Total energy: -820.37328754753116
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.373128152873846
MD| ***************************************************************************
MD| Step number 80
MD| Time [fs] 80.000000
MD| Conserved quantity [hartree] -0.820286082803E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 74.837718 76.561681
MD| Energy drift per atom [K] 0.685772962056E+02 0.265597345850E+02
MD| Potential energy [hartree] -0.820373128153E+03 -0.820394279337E+03
MD| Kinetic energy [hartree] 0.129486539160E+00 0.111359747738E+00
MD| Temperature [K] 195.172154 167.850048
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.7 0.92568321 -815.2171343565 -8.15E+02
2 Broy./Diag. 0.40E+00 5.9 0.02821597 -793.9958150312 2.12E+01
3 Broy./Diag. 0.40E+00 5.8 0.02004217 -816.3887871929 -2.24E+01
4 Broy./Diag. 0.40E+00 5.9 0.00201917 -822.3315101378 -5.94E+00
5 Broy./Diag. 0.40E+00 6.0 0.00098388 -820.7299641171 1.60E+00
6 Broy./Diag. 0.40E+00 5.8 0.00011630 -820.3569412009 3.73E-01
7 Broy./Diag. 0.40E+00 5.5 0.00005368 -820.3508927576 6.05E-03
8 Broy./Diag. 0.40E+00 5.7 0.00005404 -820.3539133778 -3.02E-03
9 Broy./Diag. 0.40E+00 5.4 0.00005701 -820.3597018424 -5.79E-03
10 Broy./Diag. 0.40E+00 6.2 0.00005166 -820.3686830135 -8.98E-03
11 Broy./Diag. 0.40E+00 6.9 0.00001252 -820.3786534600 -9.97E-03
12 Broy./Diag. 0.40E+00 5.7 0.00000702 -820.3804601563 -1.81E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999991 0.0000000009
Core density on regular grids: 575.9999999535 -0.0000000465
Total charge density on r-space grids: -0.0000000456
Total charge density g-space grids: -0.0000000456
Overlap energy of the core charge distribution: 0.00002772229129
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.36651652327430
Hartree energy: 749.13951639249706
Exchange-correlation energy: -252.32265311921060
Dispersion energy: -0.32272622081307
Electronic entropic energy: -0.00000000011848
Fermi energy: -0.09060094891552
Total energy: -820.38046015626992
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.380292034067793
MD| ***************************************************************************
MD| Step number 81
MD| Time [fs] 81.000000
MD| Conserved quantity [hartree] -0.820286317672E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 75.437925 76.547807
MD| Energy drift per atom [K] 0.680622566232E+02 0.270721114003E+02
MD| Potential energy [hartree] -0.820380292034E+03 -0.820394106655E+03
MD| Kinetic energy [hartree] 0.138571485149E+00 0.111695695113E+00
MD| Temperature [K] 208.865689 168.356414
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.9 0.92550431 -815.2173785560 -8.15E+02
2 Broy./Diag. 0.40E+00 5.8 0.02830790 -794.0130974232 2.12E+01
3 Broy./Diag. 0.40E+00 5.6 0.02024999 -816.4002998219 -2.24E+01
4 Broy./Diag. 0.40E+00 5.9 0.00206629 -822.3309692323 -5.93E+00
5 Broy./Diag. 0.40E+00 5.8 0.00094536 -820.7319232665 1.60E+00
6 Broy./Diag. 0.40E+00 5.7 0.00011714 -820.3610344791 3.71E-01
7 Broy./Diag. 0.40E+00 5.9 0.00005463 -820.3551290669 5.91E-03
8 Broy./Diag. 0.40E+00 5.8 0.00005279 -820.3581017142 -2.97E-03
9 Broy./Diag. 0.40E+00 5.8 0.00005804 -820.3638530437 -5.75E-03
10 Broy./Diag. 0.40E+00 5.9 0.00005221 -820.3729026574 -9.05E-03
11 Broy./Diag. 0.40E+00 5.9 0.00001259 -820.3828271224 -9.92E-03
12 Broy./Diag. 0.40E+00 5.8 0.00000772 -820.3846453484 -1.82E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999987 0.0000000013
Core density on regular grids: 575.9999999535 -0.0000000465
Total charge density on r-space grids: -0.0000000453
Total charge density g-space grids: -0.0000000453
Overlap energy of the core charge distribution: 0.00002751257546
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.34234245296784
Hartree energy: 749.15366793927535
Exchange-correlation energy: -252.31702574060020
Dispersion energy: -0.32251605835020
Electronic entropic energy: -0.00000000011503
Fermi energy: -0.09063425170830
Total energy: -820.38464534843718
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.384478546889113
MD| ***************************************************************************
MD| Step number 82
MD| Time [fs] 82.000000
MD| Conserved quantity [hartree] -0.820286600306E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 75.300787 76.532600
MD| Energy drift per atom [K] 0.674424749655E+02 0.275644329071E+02
MD| Potential energy [hartree] -0.820384478547E+03 -0.820393989239E+03
MD| Kinetic energy [hartree] 0.142442962463E+00 0.112070661788E+00
MD| Temperature [K] 214.701080 168.921593
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.6 0.92529472 -815.2142844425 -8.15E+02
2 Broy./Diag. 0.40E+00 5.9 0.02789308 -794.0204691411 2.12E+01
3 Broy./Diag. 0.40E+00 5.8 0.02042395 -816.4033073229 -2.24E+01
4 Broy./Diag. 0.40E+00 5.9 0.00208404 -822.3272352845 -5.92E+00
5 Broy./Diag. 0.40E+00 6.1 0.00097607 -820.7301092040 1.60E+00
6 Broy./Diag. 0.40E+00 5.9 0.00011433 -820.3604641154 3.70E-01
7 Broy./Diag. 0.40E+00 5.8 0.00005583 -820.3545228727 5.94E-03
8 Broy./Diag. 0.40E+00 5.8 0.00005309 -820.3574624199 -2.94E-03
9 Broy./Diag. 0.40E+00 5.5 0.00005762 -820.3632461845 -5.78E-03
10 Broy./Diag. 0.40E+00 5.5 0.00005308 -820.3723182504 -9.07E-03
11 Broy./Diag. 0.40E+00 6.1 0.00001270 -820.3822099794 -9.89E-03
12 Broy./Diag. 0.40E+00 5.4 0.00000828 -820.3840520906 -1.84E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999992 0.0000000008
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000458
Total charge density g-space grids: -0.0000000458
Overlap energy of the core charge distribution: 0.00002748041288
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.32730642387526
Hartree energy: 749.16447726990941
Exchange-correlation energy: -252.31242468420839
Dispersion energy: -0.32229712627661
Electronic entropic energy: -0.00000000011613
Fermi energy: -0.09059767038720
Total energy: -820.38405209059397
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.383897790687683
MD| ***************************************************************************
MD| Step number 83
MD| Time [fs] 83.000000
MD| Conserved quantity [hartree] -0.820286889063E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 74.811343 76.511862
MD| Energy drift per atom [K] 0.668092653577E+02 0.280372622138E+02
MD| Potential energy [hartree] -0.820383897791E+03 -0.820393867655E+03
MD| Kinetic energy [hartree] 0.142206051281E+00 0.112433738770E+00
MD| Temperature [K] 214.343989 169.468851
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.3 0.92545214 -815.2076759883 -8.15E+02
2 Broy./Diag. 0.40E+00 5.4 0.02872285 -794.0169918881 2.12E+01
3 Broy./Diag. 0.40E+00 5.3 0.02052287 -816.3960272472 -2.24E+01
4 Broy./Diag. 0.40E+00 5.6 0.00224741 -822.3212113653 -5.93E+00
5 Broy./Diag. 0.40E+00 5.6 0.00099189 -820.7246442493 1.60E+00
6 Broy./Diag. 0.40E+00 5.5 0.00010762 -820.3546685145 3.70E-01
7 Broy./Diag. 0.40E+00 5.6 0.00005667 -820.3484861927 6.18E-03
8 Broy./Diag. 0.40E+00 5.6 0.00005458 -820.3514240867 -2.94E-03
9 Broy./Diag. 0.40E+00 5.9 0.00005553 -820.3572989197 -5.87E-03
10 Broy./Diag. 0.40E+00 5.9 0.00005427 -820.3663475161 -9.05E-03
11 Broy./Diag. 0.40E+00 6.1 0.00001269 -820.3762360028 -9.89E-03
12 Broy./Diag. 0.40E+00 6.1 0.00000911 -820.3781055249 -1.87E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999995 0.0000000005
Core density on regular grids: 575.9999999532 -0.0000000468
Total charge density on r-space grids: -0.0000000463
Total charge density g-space grids: -0.0000000463
Overlap energy of the core charge distribution: 0.00002764580120
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.32247630036488
Hartree energy: 749.17153340462005
Exchange-correlation energy: -252.30893142732117
Dispersion energy: -0.32206999409909
Electronic entropic energy: -0.00000000012208
Fermi energy: -0.09054376198582
Total energy: -820.37810552494670
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.377968891169644
MD| ***************************************************************************
MD| Step number 84
MD| Time [fs] 84.000000
MD| Conserved quantity [hartree] -0.820287024609E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 73.387883 76.474671
MD| Energy drift per atom [K] 0.665120291727E+02 0.284952951538E+02
MD| Potential energy [hartree] -0.820377968891E+03 -0.820393678384E+03
MD| Kinetic energy [hartree] 0.136132378096E+00 0.112715865429E+00
MD| Temperature [K] 205.189278 169.894094
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.7 0.92562804 -815.1981787743 -8.15E+02
2 Broy./Diag. 0.40E+00 6.0 0.03046201 -794.0049557283 2.12E+01
3 Broy./Diag. 0.40E+00 6.0 0.02054183 -816.3797470826 -2.24E+01
4 Broy./Diag. 0.40E+00 5.8 0.00229603 -822.3142950724 -5.93E+00
5 Broy./Diag. 0.40E+00 6.0 0.00099105 -820.7168134286 1.60E+00
6 Broy./Diag. 0.40E+00 6.0 0.00010557 -820.3446983793 3.72E-01
7 Broy./Diag. 0.40E+00 5.9 0.00005712 -820.3380758478 6.62E-03
8 Broy./Diag. 0.40E+00 6.0 0.00005583 -820.3410351032 -2.96E-03
9 Broy./Diag. 0.40E+00 6.0 0.00005541 -820.3470368671 -6.00E-03
10 Broy./Diag. 0.40E+00 5.9 0.00005598 -820.3560243162 -8.99E-03
11 Broy./Diag. 0.40E+00 5.9 0.00001349 -820.3659599972 -9.94E-03
12 Broy./Diag. 0.40E+00 5.6 0.00001023 -820.3678519109 -1.89E-03
13 Broy./Diag. 0.40E+00 5.9 0.00000597 -820.3684281003 -5.76E-04
*** SCF run converged in 13 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999533 -0.0000000467
Total charge density on r-space grids: -0.0000000460
Total charge density g-space grids: -0.0000000460
Overlap energy of the core charge distribution: 0.00002798094378
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.32525698200493
Hartree energy: 749.17537438009481
Exchange-correlation energy: -252.30611228515994
Dispersion energy: -0.32183370384678
Electronic entropic energy: -0.00000000013135
Fermi energy: -0.09047657510772
Total energy: -820.36842810028509
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.367732219651771
MD| ***************************************************************************
MD| Step number 85
MD| Time [fs] 85.000000
MD| Conserved quantity [hartree] -0.820287078746E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 82.345353 76.543738
MD| Energy drift per atom [K] 0.663933125849E+02 0.289411541824E+02
MD| Potential energy [hartree] -0.820367732220E+03 -0.820393373135E+03
MD| Kinetic energy [hartree] 0.127798743973E+00 0.112893311059E+00
MD| Temperature [K] 192.628178 170.161554
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.6 0.92576539 -815.1872002306 -8.15E+02
2 Broy./Diag. 0.40E+00 5.7 0.03512697 -793.9893890512 2.12E+01
3 Broy./Diag. 0.40E+00 5.6 0.02050840 -816.3586965482 -2.24E+01
4 Broy./Diag. 0.40E+00 5.7 0.00254515 -822.3078227877 -5.95E+00
5 Broy./Diag. 0.40E+00 5.7 0.00100182 -820.7084829665 1.60E+00
6 Broy./Diag. 0.40E+00 5.7 0.00011110 -820.3328892629 3.76E-01
7 Broy./Diag. 0.40E+00 6.0 0.00005732 -820.3256991881 7.19E-03
8 Broy./Diag. 0.40E+00 6.6 0.00005653 -820.3286866043 -2.99E-03
9 Broy./Diag. 0.40E+00 6.2 0.00005491 -820.3348167980 -6.13E-03
10 Broy./Diag. 0.40E+00 6.1 0.00005791 -820.3437348005 -8.92E-03
11 Broy./Diag. 0.40E+00 5.9 0.00001400 -820.3537655604 -1.00E-02
12 Broy./Diag. 0.40E+00 6.0 0.00001140 -820.3556690332 -1.90E-03
13 Broy./Diag. 0.40E+00 5.9 0.00000644 -820.3562638810 -5.95E-04
*** SCF run converged in 13 steps ***
Electronic density on regular grids: -575.9999999995 0.0000000005
Core density on regular grids: 575.9999999533 -0.0000000467
Total charge density on r-space grids: -0.0000000461
Total charge density g-space grids: -0.0000000461
Overlap energy of the core charge distribution: 0.00002841002337
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.33119902180738
Hartree energy: 749.17891213244241
Exchange-correlation energy: -252.30367220471118
Dispersion energy: -0.32158978626188
Electronic entropic energy: -0.00000000014096
Fermi energy: -0.09044896980056
Total energy: -820.35626388103140
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.355558396886295
MD| ***************************************************************************
MD| Step number 86
MD| Time [fs] 86.000000
MD| Conserved quantity [hartree] -0.820287246263E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 81.963194 76.606755
MD| Energy drift per atom [K] 0.660259684512E+02 0.293723729529E+02
MD| Potential energy [hartree] -0.820355558397E+03 -0.820392933429E+03
MD| Kinetic energy [hartree] 0.117294227594E+00 0.112944484507E+00
MD| Temperature [K] 176.794957 170.238687
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.2 0.92584183 -815.1768987163 -8.15E+02
2 Broy./Diag. 0.40E+00 5.5 0.03874286 -793.9778278317 2.12E+01
3 Broy./Diag. 0.40E+00 5.9 0.02043100 -816.3393710961 -2.24E+01
4 Broy./Diag. 0.40E+00 5.8 0.00300545 -822.3028264434 -5.96E+00
5 Broy./Diag. 0.40E+00 5.8 0.00102360 -820.7015129242 1.60E+00
6 Broy./Diag. 0.40E+00 5.8 0.00013808 -820.3222347895 3.79E-01
7 Broy./Diag. 0.40E+00 5.9 0.00005737 -820.3144967014 7.74E-03
8 Broy./Diag. 0.40E+00 5.8 0.00005668 -820.3175073995 -3.01E-03
9 Broy./Diag. 0.40E+00 6.1 0.00005701 -820.3237443967 -6.24E-03
10 Broy./Diag. 0.40E+00 6.0 0.00005986 -820.3326142490 -8.87E-03
11 Broy./Diag. 0.40E+00 5.4 0.00001413 -820.3427568131 -1.01E-02
12 Broy./Diag. 0.40E+00 5.9 0.00001234 -820.3446545987 -1.90E-03
13 Broy./Diag. 0.40E+00 6.2 0.00000658 -820.3452613487 -6.07E-04
*** SCF run converged in 13 steps ***
Electronic density on regular grids: -575.9999999991 0.0000000009
Core density on regular grids: 575.9999999533 -0.0000000467
Total charge density on r-space grids: -0.0000000459
Total charge density g-space grids: -0.0000000459
Overlap energy of the core charge distribution: 0.00002880016769
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.33220496440686
Hartree energy: 749.18529384106603
Exchange-correlation energy: -252.30030294306954
Dispersion energy: -0.32134455690952
Electronic entropic energy: -0.00000000014634
Fermi energy: -0.09048250658108
Total energy: -820.34526134867531
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.344547381495545
MD| ***************************************************************************
MD| Step number 87
MD| Time [fs] 87.000000
MD| Conserved quantity [hartree] -0.820287439448E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 81.129950 76.658746
MD| Energy drift per atom [K] 0.656023370203E+02 0.297888093215E+02
MD| Potential energy [hartree] -0.820344547381E+03 -0.820392377267E+03
MD| Kinetic energy [hartree] 0.106813395495E+00 0.112874012219E+00
MD| Temperature [K] 160.997434 170.132465
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.4 0.92579862 -815.1692611565 -8.15E+02
2 Broy./Diag. 0.40E+00 5.8 0.04103886 -793.9772290252 2.12E+01
3 Broy./Diag. 0.40E+00 5.6 0.02032352 -816.3286311764 -2.24E+01
4 Broy./Diag. 0.40E+00 5.9 0.00331442 -822.2998459668 -5.97E+00
5 Broy./Diag. 0.40E+00 5.9 0.00103563 -820.6972888636 1.60E+00
6 Broy./Diag. 0.40E+00 5.4 0.00016885 -820.3155727981 3.82E-01
7 Broy./Diag. 0.40E+00 6.0 0.00005738 -820.3074880193 8.08E-03
8 Broy./Diag. 0.40E+00 6.1 0.00005631 -820.3105192152 -3.03E-03
9 Broy./Diag. 0.40E+00 6.1 0.00006042 -820.3168271947 -6.31E-03
10 Broy./Diag. 0.40E+00 6.0 0.00006146 -820.3256778434 -8.85E-03
11 Broy./Diag. 0.40E+00 5.8 0.00001386 -820.3359204972 -1.02E-02
12 Broy./Diag. 0.40E+00 6.2 0.00001271 -820.3377960995 -1.88E-03
13 Broy./Diag. 0.40E+00 6.8 0.00000649 -820.3384066974 -6.11E-04
*** SCF run converged in 13 steps ***
Electronic density on regular grids: -575.9999999994 0.0000000006
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000460
Total charge density g-space grids: -0.0000000460
Overlap energy of the core charge distribution: 0.00002900048934
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.32101530814987
Hartree energy: 749.19772983118605
Exchange-correlation energy: -252.29493690406360
Dispersion energy: -0.32110247886300
Electronic entropic energy: -0.00000000014261
Fermi energy: -0.09043409332084
Total energy: -820.33840669743427
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.337685421647620
MD| ***************************************************************************
MD| Step number 88
MD| Time [fs] 88.000000
MD| Conserved quantity [hartree] -0.820287586284E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 82.704053 76.727443
MD| Energy drift per atom [K] 0.652803434693E+02 0.301921222096E+02
MD| Potential energy [hartree] -0.820337685422E+03 -0.820391755769E+03
MD| Kinetic energy [hartree] 0.997855903029E-01 0.112725280152E+00
MD| Temperature [K] 150.404581 169.908285
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.2 0.92562701 -815.1657013520 -8.15E+02
2 Broy./Diag. 0.40E+00 5.6 0.04180842 -793.9913769269 2.12E+01
3 Broy./Diag. 0.40E+00 5.7 0.02021065 -816.3314749407 -2.23E+01
4 Broy./Diag. 0.40E+00 5.6 0.00342805 -822.2996452204 -5.97E+00
5 Broy./Diag. 0.40E+00 5.6 0.00104010 -820.6968866127 1.60E+00
6 Broy./Diag. 0.40E+00 5.7 0.00017964 -820.3150591702 3.82E-01
7 Broy./Diag. 0.40E+00 5.6 0.00005749 -820.3069972468 8.06E-03
8 Broy./Diag. 0.40E+00 5.8 0.00005581 -820.3100538738 -3.06E-03
9 Broy./Diag. 0.40E+00 5.9 0.00006207 -820.3163885633 -6.33E-03
10 Broy./Diag. 0.40E+00 6.0 0.00006239 -820.3252449932 -8.86E-03
11 Broy./Diag. 0.40E+00 6.0 0.00001331 -820.3355561616 -1.03E-02
12 Broy./Diag. 0.40E+00 6.1 0.00001271 -820.3373887618 -1.83E-03
13 Broy./Diag. 0.40E+00 6.3 0.00000677 -820.3379935699 -6.05E-04
*** SCF run converged in 13 steps ***
Electronic density on regular grids: -575.9999999994 0.0000000006
Core density on regular grids: 575.9999999535 -0.0000000465
Total charge density on r-space grids: -0.0000000459
Total charge density g-space grids: -0.0000000459
Overlap energy of the core charge distribution: 0.00002890069053
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.29458648955517
Hartree energy: 749.21684860111770
Exchange-correlation energy: -252.28744821259141
Dispersion energy: -0.32086789439866
Electronic entropic energy: -0.00000000012818
Fermi energy: -0.09041366404212
Total energy: -820.33799356994541
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.337269107983275
MD| ***************************************************************************
MD| Step number 89
MD| Time [fs] 89.000000
MD| Conserved quantity [hartree] -0.820287929076E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 80.220845 76.766694
MD| Energy drift per atom [K] 0.645286420400E+02 0.305779258032E+02
MD| Potential energy [hartree] -0.820337269108E+03 -0.820391143559E+03
MD| Kinetic energy [hartree] 0.994392695363E-01 0.112575999134E+00
MD| Temperature [K] 149.882579 169.683277
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.7 0.92546664 -815.1663456868 -8.15E+02
2 Broy./Diag. 0.40E+00 6.1 0.04101322 -794.0194780076 2.11E+01
3 Broy./Diag. 0.40E+00 6.0 0.02013039 -816.3485511081 -2.23E+01
4 Broy./Diag. 0.40E+00 5.9 0.00333013 -822.3020444553 -5.95E+00
5 Broy./Diag. 0.40E+00 6.1 0.00103708 -820.7001838993 1.60E+00
6 Broy./Diag. 0.40E+00 6.1 0.00016813 -820.3209155620 3.79E-01
7 Broy./Diag. 0.40E+00 5.9 0.00005768 -820.3132950949 7.62E-03
8 Broy./Diag. 0.40E+00 5.6 0.00005551 -820.3163852503 -3.09E-03
9 Broy./Diag. 0.40E+00 5.9 0.00006185 -820.3227089006 -6.32E-03
10 Broy./Diag. 0.40E+00 5.8 0.00006242 -820.3315998752 -8.89E-03
11 Broy./Diag. 0.40E+00 5.9 0.00001257 -820.3419353301 -1.03E-02
12 Broy./Diag. 0.40E+00 6.9 0.00001235 -820.3437021725 -1.77E-03
13 Broy./Diag. 0.40E+00 5.9 0.00000673 -820.3442834778 -5.81E-04
*** SCF run converged in 13 steps ***
Electronic density on regular grids: -575.9999999996 0.0000000004
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000461
Total charge density g-space grids: -0.0000000461
Overlap energy of the core charge distribution: 0.00002849696699
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.25454191115807
Hartree energy: 749.24124000451729
Exchange-correlation energy: -252.27831135745856
Dispersion energy: -0.32064107865366
Electronic entropic energy: -0.00000000010596
Fermi energy: -0.09032692720052
Total energy: -820.34428347776623
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.343563422450075
MD| ***************************************************************************
MD| Step number 90
MD| Time [fs] 90.000000
MD| Conserved quantity [hartree] -0.820288546670E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 83.244859 76.838674
MD| Energy drift per atom [K] 0.631743333477E+02 0.309401081092E+02
MD| Potential energy [hartree] -0.820343563422E+03 -0.820390614891E+03
MD| Kinetic energy [hartree] 0.105152816471E+00 0.112493519327E+00
MD| Temperature [K] 158.494480 169.558957
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.5 0.92552124 -815.1699185400 -8.15E+02
2 Broy./Diag. 0.40E+00 5.7 0.03873485 -794.0560489544 2.11E+01
3 Broy./Diag. 0.40E+00 5.5 0.02005975 -816.3752855706 -2.23E+01
4 Broy./Diag. 0.40E+00 5.5 0.00302555 -822.3058848101 -5.93E+00
5 Broy./Diag. 0.40E+00 5.7 0.00102698 -820.7057804166 1.60E+00
6 Broy./Diag. 0.40E+00 5.7 0.00013696 -820.3311332366 3.75E-01
7 Broy./Diag. 0.40E+00 6.0 0.00005793 -820.3242814547 6.85E-03
8 Broy./Diag. 0.40E+00 6.1 0.00005558 -820.3274101486 -3.13E-03
9 Broy./Diag. 0.40E+00 6.3 0.00005969 -820.3337089629 -6.30E-03
10 Broy./Diag. 0.40E+00 6.1 0.00006184 -820.3426842141 -8.98E-03
11 Broy./Diag. 0.40E+00 6.0 0.00001219 -820.3529731532 -1.03E-02
12 Broy./Diag. 0.40E+00 5.8 0.00001157 -820.3546566502 -1.68E-03
13 Broy./Diag. 0.40E+00 6.1 0.00000640 -820.3551903617 -5.34E-04
*** SCF run converged in 13 steps ***
Electronic density on regular grids: -575.9999999997 0.0000000003
Core density on regular grids: 575.9999999533 -0.0000000467
Total charge density on r-space grids: -0.0000000464
Total charge density g-space grids: -0.0000000464
Overlap energy of the core charge distribution: 0.00002790936060
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.20698726857370
Hartree energy: 749.26781331219399
Exchange-correlation energy: -252.26845838248795
Dispersion energy: -0.32041901506582
Electronic entropic energy: -0.00000000008178
Fermi energy: -0.09023735301680
Total energy: -820.35519036169785
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.354488282707052
MD| ***************************************************************************
MD| Step number 91
MD| Time [fs] 91.000000
MD| Conserved quantity [hartree] -0.820289189388E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 81.627994 76.891304
MD| Energy drift per atom [K] 0.617649310518E+02 0.312788424273E+02
MD| Potential energy [hartree] -0.820354488283E+03 -0.820390217895E+03
MD| Kinetic energy [hartree] 0.116905088516E+00 0.112541998109E+00
MD| Temperature [K] 176.208416 169.632028
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.3 0.92547687 -815.1742271258 -8.15E+02
2 Broy./Diag. 0.40E+00 5.6 0.03508495 -794.0921148154 2.11E+01
3 Broy./Diag. 0.40E+00 5.7 0.01997957 -816.4038164042 -2.23E+01
4 Broy./Diag. 0.40E+00 5.8 0.00254347 -822.3103119188 -5.91E+00
5 Broy./Diag. 0.40E+00 5.8 0.00100735 -820.7121039550 1.60E+00
6 Broy./Diag. 0.40E+00 5.8 0.00009292 -820.3426242648 3.69E-01
7 Broy./Diag. 0.40E+00 5.7 0.00005810 -820.3366561109 5.97E-03
8 Broy./Diag. 0.40E+00 5.9 0.00005563 -820.3398160202 -3.16E-03
9 Broy./Diag. 0.40E+00 5.6 0.00005509 -820.3461067143 -6.29E-03
10 Broy./Diag. 0.40E+00 6.2 0.00006059 -820.3552341109 -9.13E-03
11 Broy./Diag. 0.40E+00 6.8 0.00001231 -820.3653826167 -1.01E-02
12 Broy./Diag. 0.40E+00 6.1 0.00001016 -820.3669861864 -1.60E-03
13 Broy./Diag. 0.40E+00 6.1 0.00000642 -820.3674484537 -4.62E-04
*** SCF run converged in 13 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000459
Total charge density g-space grids: -0.0000000459
Overlap energy of the core charge distribution: 0.00002733238824
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.16208060650274
Hartree energy: 749.29134859845033
Exchange-correlation energy: -252.25956846308839
Dispersion energy: -0.32019507374895
Electronic entropic energy: -0.00000000006014
Fermi energy: -0.09027171465761
Total energy: -820.36744845374665
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.366779326471033
MD| ***************************************************************************
MD| Step number 92
MD| Time [fs] 92.000000
MD| Conserved quantity [hartree] -0.820289801809E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 81.615894 76.942658
MD| Energy drift per atom [K] 0.604219639221E+02 0.315956154870E+02
MD| Potential energy [hartree] -0.820366779326E+03 -0.820389963128E+03
MD| Kinetic energy [hartree] 0.128826648671E+00 0.112719005180E+00
MD| Temperature [K] 194.177516 169.898827
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.5 0.92535006 -815.1769279687 -8.15E+02
2 Broy./Diag. 0.40E+00 5.8 0.03024129 -794.1180356977 2.11E+01
3 Broy./Diag. 0.40E+00 5.7 0.01987312 -816.4252705389 -2.23E+01
4 Broy./Diag. 0.40E+00 5.9 0.00201100 -822.3154419273 -5.89E+00
5 Broy./Diag. 0.40E+00 5.8 0.00098029 -820.7178913052 1.60E+00
6 Broy./Diag. 0.40E+00 5.9 0.00007336 -820.3520161972 3.66E-01
7 Broy./Diag. 0.40E+00 5.8 0.00005800 -820.3467791541 5.24E-03
8 Broy./Diag. 0.40E+00 6.3 0.00005516 -820.3499466132 -3.17E-03
9 Broy./Diag. 0.40E+00 6.1 0.00005314 -820.3562717026 -6.33E-03
10 Broy./Diag. 0.40E+00 6.1 0.00005845 -820.3655917095 -9.32E-03
11 Broy./Diag. 0.40E+00 5.7 0.00001262 -820.3755337626 -9.94E-03
12 Broy./Diag. 0.40E+00 5.9 0.00000780 -820.3770892953 -1.56E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999992 0.0000000008
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000458
Total charge density g-space grids: -0.0000000458
Overlap energy of the core charge distribution: 0.00002695937485
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.13085548278980
Hartree energy: 749.30677095133774
Exchange-correlation energy: -252.25363838778782
Dispersion energy: -0.31996284682315
Electronic entropic energy: -0.00000000004403
Fermi energy: -0.09032155941989
Total energy: -820.37708929534301
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.376844777189831
MD| ***************************************************************************
MD| Step number 93
MD| Time [fs] 93.000000
MD| Conserved quantity [hartree] -0.820290429605E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 75.934269 76.931815
MD| Energy drift per atom [K] 0.590452835445E+02 0.318907732080E+02
MD| Potential energy [hartree] -0.820376844777E+03 -0.820389822071E+03
MD| Kinetic energy [hartree] 0.138667491786E+00 0.112998021165E+00
MD| Temperature [K] 209.010398 170.319381
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.3 0.92510695 -815.1764947412 -8.15E+02
2 Broy./Diag. 0.40E+00 5.6 0.02675046 -794.1273388926 2.10E+01
3 Broy./Diag. 0.40E+00 5.8 0.01972778 -816.4333853101 -2.23E+01
4 Broy./Diag. 0.40E+00 5.8 0.00186936 -822.3211512549 -5.89E+00
5 Broy./Diag. 0.40E+00 5.5 0.00095127 -820.7220268413 1.60E+00
6 Broy./Diag. 0.40E+00 6.0 0.00006699 -820.3567014762 3.65E-01
7 Broy./Diag. 0.40E+00 6.4 0.00005739 -820.3518358028 4.87E-03
8 Broy./Diag. 0.40E+00 5.9 0.00005676 -820.3549959573 -3.16E-03
9 Broy./Diag. 0.40E+00 5.9 0.00005171 -820.3613886067 -6.39E-03
10 Broy./Diag. 0.40E+00 5.7 0.00005639 -820.3708530038 -9.46E-03
11 Broy./Diag. 0.40E+00 5.8 0.00001329 -820.3806405643 -9.79E-03
12 Broy./Diag. 0.40E+00 5.4 0.00000631 -820.3821858522 -1.55E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999989 0.0000000011
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000455
Total charge density g-space grids: -0.0000000455
Overlap energy of the core charge distribution: 0.00002690524518
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.11992105567015
Hartree energy: 749.31007025889016
Exchange-correlation energy: -252.25134409104697
Dispersion energy: -0.31971852672476
Electronic entropic energy: -0.00000000003429
Fermi energy: -0.09047033842111
Total energy: -820.38218585219101
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.381917968139533
MD| ***************************************************************************
MD| Step number 94
MD| Time [fs] 94.000000
MD| Conserved quantity [hartree] -0.820291001761E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 74.548719 76.906463
MD| Energy drift per atom [K] 0.577906143242E+02 0.321663034327E+02
MD| Potential energy [hartree] -0.820381917968E+03 -0.820389737985E+03
MD| Kinetic energy [hartree] 0.143481941274E+00 0.113322318188E+00
MD| Temperature [K] 216.267110 170.808187
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.3 0.92511403 -815.1727090902 -8.15E+02
2 Broy./Diag. 0.40E+00 5.4 0.02644598 -794.1188096144 2.11E+01
3 Broy./Diag. 0.40E+00 5.3 0.01952752 -816.4267029347 -2.23E+01
4 Broy./Diag. 0.40E+00 5.8 0.00177283 -822.3267712990 -5.90E+00
5 Broy./Diag. 0.40E+00 6.0 0.00095997 -820.7239462294 1.60E+00
6 Broy./Diag. 0.40E+00 5.8 0.00007555 -820.3559039059 3.68E-01
7 Broy./Diag. 0.40E+00 6.0 0.00005659 -820.3509861557 4.92E-03
8 Broy./Diag. 0.40E+00 5.7 0.00005860 -820.3541381240 -3.15E-03
9 Broy./Diag. 0.40E+00 5.8 0.00005198 -820.3606120408 -6.47E-03
10 Broy./Diag. 0.40E+00 6.1 0.00005499 -820.3700966709 -9.48E-03
11 Broy./Diag. 0.40E+00 6.3 0.00001452 -820.3798802695 -9.78E-03
12 Broy./Diag. 0.40E+00 6.2 0.00000533 -820.3814459859 -1.57E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999990 0.0000000010
Core density on regular grids: 575.9999999533 -0.0000000467
Total charge density on r-space grids: -0.0000000457
Total charge density g-space grids: -0.0000000457
Overlap energy of the core charge distribution: 0.00002717513206
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.13087793280431
Hartree energy: 749.30123425864429
Exchange-correlation energy: -252.25298661583849
Dispersion energy: -0.31945728238678
Electronic entropic energy: -0.00000000002679
Fermi energy: -0.09035325071835
Total energy: -820.38144598586200
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.381178020122206
MD| ***************************************************************************
MD| Step number 95
MD| Time [fs] 95.000000
MD| Conserved quantity [hartree] -0.820291498951E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 75.239870 76.888920
MD| Energy drift per atom [K] 0.567003375039E+02 0.324245564229E+02
MD| Potential energy [hartree] -0.820381178020E+03 -0.820389647880E+03
MD| Kinetic energy [hartree] 0.142597017316E+00 0.113630472915E+00
MD| Temperature [K] 214.933284 171.272661
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.7 0.92528362 -815.1665511992 -8.15E+02
2 Broy./Diag. 0.40E+00 6.0 0.02746780 -794.0963628963 2.11E+01
3 Broy./Diag. 0.40E+00 6.6 0.01959064 -816.4081611944 -2.23E+01
4 Broy./Diag. 0.40E+00 5.9 0.00190145 -822.3308799038 -5.92E+00
5 Broy./Diag. 0.40E+00 5.0 0.00096692 -820.7234930255 1.61E+00
6 Broy./Diag. 0.40E+00 6.4 0.00008383 -820.3505104172 3.73E-01
7 Broy./Diag. 0.40E+00 5.8 0.00005611 -820.3451902647 5.32E-03
8 Broy./Diag. 0.40E+00 5.6 0.00005929 -820.3483440893 -3.15E-03
9 Broy./Diag. 0.40E+00 5.9 0.00005259 -820.3548996637 -6.56E-03
10 Broy./Diag. 0.40E+00 5.8 0.00005481 -820.3643075793 -9.41E-03
11 Broy./Diag. 0.40E+00 5.9 0.00001499 -820.3742161491 -9.91E-03
12 Broy./Diag. 0.40E+00 5.9 0.00000592 -820.3758188482 -1.60E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999998 0.0000000002
Core density on regular grids: 575.9999999533 -0.0000000467
Total charge density on r-space grids: -0.0000000464
Total charge density g-space grids: -0.0000000464
Overlap energy of the core charge distribution: 0.00002767478444
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.15888962552015
Hartree energy: 749.28319052905522
Exchange-correlation energy: -252.25760502398217
Dispersion energy: -0.31918019932610
Electronic entropic energy: -0.00000000002345
Fermi energy: -0.08968255062194
Total energy: -820.37581884816223
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.375571778423705
MD| ***************************************************************************
MD| Step number 96
MD| Time [fs] 96.000000
MD| Conserved quantity [hartree] -0.820291849433E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 75.980506 76.879457
MD| Energy drift per atom [K] 0.559317725663E+02 0.326694232577E+02
MD| Potential energy [hartree] -0.820375571778E+03 -0.820389501254E+03
MD| Kinetic energy [hartree] 0.136185836744E+00 0.113865424622E+00
MD| Temperature [K] 205.269855 171.626799
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.6 0.92530106 -815.1599178075 -8.15E+02
2 Broy./Diag. 0.40E+00 5.8 0.03105850 -794.0678558010 2.11E+01
3 Broy./Diag. 0.40E+00 5.9 0.01978707 -816.3844547422 -2.23E+01
4 Broy./Diag. 0.40E+00 5.7 0.00213608 -822.3326051472 -5.95E+00
5 Broy./Diag. 0.40E+00 5.9 0.00097471 -820.7213287596 1.61E+00
6 Broy./Diag. 0.40E+00 6.0 0.00008741 -820.3429079595 3.78E-01
7 Broy./Diag. 0.40E+00 5.8 0.00005604 -820.3370065855 5.90E-03
8 Broy./Diag. 0.40E+00 5.8 0.00005851 -820.3401725608 -3.17E-03
9 Broy./Diag. 0.40E+00 6.0 0.00005283 -820.3468079316 -6.64E-03
10 Broy./Diag. 0.40E+00 5.9 0.00005636 -820.3561309655 -9.32E-03
11 Broy./Diag. 0.40E+00 5.8 0.00001457 -820.3661888880 -1.01E-02
12 Broy./Diag. 0.40E+00 5.6 0.00000611 -820.3678395490 -1.65E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000459
Total charge density g-space grids: -0.0000000459
Overlap energy of the core charge distribution: 0.00002824114493
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.19467279013668
Hartree energy: 749.26103869939732
Exchange-correlation energy: -252.26354737276517
Dispersion energy: -0.31889045272338
Electronic entropic energy: -0.00000000001863
Fermi energy: -0.09003717994225
Total energy: -820.36783954901864
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.367616730981467
MD| ***************************************************************************
MD| Step number 97
MD| Time [fs] 97.000000
MD| Conserved quantity [hartree] -0.820292044662E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 75.286073 76.863031
MD| Energy drift per atom [K] 0.555036575879E+02 0.329048277354E+02
MD| Potential energy [hartree] -0.820367616731E+03 -0.820389275640E+03
MD| Kinetic energy [hartree] 0.125949653913E+00 0.113990004305E+00
MD| Temperature [K] 189.841086 171.814575
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.1 0.92530724 -815.1549781517 -8.15E+02
2 Broy./Diag. 0.40E+00 5.5 0.03371763 -794.0423838054 2.11E+01
3 Broy./Diag. 0.40E+00 6.0 0.01969705 -816.3639094958 -2.23E+01
4 Broy./Diag. 0.40E+00 5.5 0.00249756 -822.3329778612 -5.97E+00
5 Broy./Diag. 0.40E+00 5.8 0.00098983 -820.7192958781 1.61E+00
6 Broy./Diag. 0.40E+00 5.6 0.00009138 -820.3364361598 3.83E-01
7 Broy./Diag. 0.40E+00 5.7 0.00005564 -820.3299670339 6.47E-03
8 Broy./Diag. 0.40E+00 5.6 0.00005638 -820.3331535376 -3.19E-03
9 Broy./Diag. 0.40E+00 5.6 0.00005586 -820.3398568726 -6.70E-03
10 Broy./Diag. 0.40E+00 5.9 0.00005695 -820.3491410594 -9.28E-03
11 Broy./Diag. 0.40E+00 5.9 0.00001358 -820.3593057268 -1.02E-02
12 Broy./Diag. 0.40E+00 6.2 0.00000694 -820.3610001866 -1.69E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000459
Total charge density g-space grids: -0.0000000459
Overlap energy of the core charge distribution: 0.00002869862296
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.22810891531287
Hartree energy: 749.23985630100242
Exchange-correlation energy: -252.26925811524134
Dispersion energy: -0.31859453205269
Electronic entropic energy: -0.00000000001615
Fermi energy: -0.09004006566212
Total energy: -820.36100018656214
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.360791678764599
MD| ***************************************************************************
MD| Step number 98
MD| Time [fs] 98.000000
MD| Conserved quantity [hartree] -0.820292354170E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 73.359872 76.827284
MD| Energy drift per atom [K] 0.548249439612E+02 0.331285023907E+02
MD| Potential energy [hartree] -0.820360791679E+03 -0.820388984987E+03
MD| Kinetic energy [hartree] 0.117035708223E+00 0.114021082917E+00
MD| Temperature [K] 176.405296 171.861419
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.7 0.92531082 -815.1532318429 -8.15E+02
2 Broy./Diag. 0.40E+00 5.9 0.03528806 -794.0272204413 2.11E+01
3 Broy./Diag. 0.40E+00 5.9 0.01936774 -816.3529712286 -2.23E+01
4 Broy./Diag. 0.40E+00 5.5 0.00275535 -822.3336622917 -5.98E+00
5 Broy./Diag. 0.40E+00 5.9 0.00099409 -820.7192208420 1.61E+00
6 Broy./Diag. 0.40E+00 5.9 0.00011608 -820.3337698946 3.85E-01
7 Broy./Diag. 0.40E+00 5.7 0.00005546 -820.3268735923 6.90E-03
8 Broy./Diag. 0.40E+00 5.9 0.00005423 -820.3300786029 -3.21E-03
9 Broy./Diag. 0.40E+00 5.9 0.00005904 -820.3368160370 -6.74E-03
10 Broy./Diag. 0.40E+00 6.0 0.00005661 -820.3461056694 -9.29E-03
11 Broy./Diag. 0.40E+00 6.1 0.00001230 -820.3563414017 -1.02E-02
12 Broy./Diag. 0.40E+00 6.2 0.00000722 -820.3580638712 -1.72E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999992 0.0000000008
Core density on regular grids: 575.9999999533 -0.0000000467
Total charge density on r-space grids: -0.0000000459
Total charge density g-space grids: -0.0000000459
Overlap energy of the core charge distribution: 0.00002892918691
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.25078514004804
Hartree energy: 749.22393961226851
Exchange-correlation energy: -252.27337903023960
Dispersion energy: -0.31829706821589
Electronic entropic energy: -0.00000000001424
Fermi energy: -0.09016187089572
Total energy: -820.35806387115667
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.357858121340882
MD| ***************************************************************************
MD| Step number 99
MD| Time [fs] 99.000000
MD| Conserved quantity [hartree] -0.820292905323E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 76.029456 76.819225
MD| Energy drift per atom [K] 0.536163329969E+02 0.333354501746E+02
MD| Potential energy [hartree] -0.820357858121E+03 -0.820388670575E+03
MD| Kinetic energy [hartree] 0.113812972493E+00 0.114018980791E+00
MD| Temperature [K] 171.547739 171.858251
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.4 0.92527353 -815.1551623361 -8.15E+02
2 Broy./Diag. 0.40E+00 5.8 0.03573717 -794.0263155787 2.11E+01
3 Broy./Diag. 0.40E+00 5.6 0.01946569 -816.3542806817 -2.23E+01
4 Broy./Diag. 0.40E+00 5.8 0.00287269 -822.3353660358 -5.98E+00
5 Broy./Diag. 0.40E+00 5.8 0.00099996 -820.7216792050 1.61E+00
6 Broy./Diag. 0.40E+00 6.0 0.00012871 -820.3358103226 3.86E-01
7 Broy./Diag. 0.40E+00 6.0 0.00005605 -820.3286937286 7.12E-03
8 Broy./Diag. 0.40E+00 5.8 0.00005187 -820.3318895050 -3.20E-03
9 Broy./Diag. 0.40E+00 5.8 0.00005989 -820.3386227740 -6.73E-03
10 Broy./Diag. 0.40E+00 5.9 0.00005568 -820.3479144804 -9.29E-03
11 Broy./Diag. 0.40E+00 5.9 0.00001138 -820.3582241214 -1.03E-02
12 Broy./Diag. 0.40E+00 5.8 0.00000698 -820.3599759349 -1.75E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999992 0.0000000008
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000459
Total charge density g-space grids: -0.0000000459
Overlap energy of the core charge distribution: 0.00002889906116
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.25730391584375
Hartree energy: 749.21659535655510
Exchange-correlation energy: -252.27476108637660
Dispersion energy: -0.31800156577806
Electronic entropic energy: -0.00000000001171
Fermi energy: -0.09003678999134
Total energy: -820.35997593489685
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.359773784342565
MD| ***************************************************************************
MD| Step number 100
MD| Time [fs] 100.000000
MD| Conserved quantity [hartree] -0.820293443179E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 75.087392 76.801907
MD| Energy drift per atom [K] 0.524368796791E+02 0.335264644697E+02
MD| Potential energy [hartree] -0.820359773784E+03 -0.820388381607E+03
MD| Kinetic energy [hartree] 0.114374971926E+00 0.114022540702E+00
MD| Temperature [K] 172.394828 171.863616
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 5.1 0.92544952 -815.1601861904 -8.15E+02
2 Broy./Diag. 0.40E+00 5.7 0.03507080 -794.0388881661 2.11E+01
3 Broy./Diag. 0.40E+00 5.7 0.01985936 -816.3669838781 -2.23E+01
4 Broy./Diag. 0.40E+00 5.8 0.00283376 -822.3380007218 -5.97E+00
5 Broy./Diag. 0.40E+00 5.4 0.00101985 -820.7263289851 1.61E+00
6 Broy./Diag. 0.40E+00 5.6 0.00012748 -820.3421223643 3.84E-01
7 Broy./Diag. 0.40E+00 5.7 0.00005655 -820.3350191358 7.10E-03
8 Broy./Diag. 0.40E+00 5.9 0.00005302 -820.3381695202 -3.15E-03
9 Broy./Diag. 0.40E+00 5.9 0.00005826 -820.3448598521 -6.69E-03
10 Broy./Diag. 0.40E+00 6.0 0.00005436 -820.3541484924 -9.29E-03
11 Broy./Diag. 0.40E+00 6.4 0.00001196 -820.3645267321 -1.04E-02
12 Broy./Diag. 0.40E+00 6.1 0.00000634 -820.3663281341 -1.80E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000459
Total charge density g-space grids: -0.0000000459
Overlap energy of the core charge distribution: 0.00002864886583
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.24793756897827
Hartree energy: 749.21793641532099
Exchange-correlation energy: -252.27338037709737
Dispersion energy: -0.31770893594016
Electronic entropic energy: -0.00000000000933
Fermi energy: -0.08980866071250
Total energy: -820.36632813407221
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.366131247037856
MD| ***************************************************************************
MD| Step number 101
MD| Time [fs] 101.000000
MD| Conserved quantity [hartree] -0.820293955258E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 75.853638 76.792518
MD| Energy drift per atom [K] 0.513139506443E+02 0.337025781942E+02
MD| Potential energy [hartree] -0.820366131247E+03 -0.820388161306E+03
MD| Kinetic energy [hartree] 0.121604673300E+00 0.114097611322E+00
MD| Temperature [K] 183.291995 171.976769
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.7 0.92552527 -815.1669559324 -8.15E+02
2 Broy./Diag. 0.40E+00 6.0 0.03327989 -794.0601730617 2.11E+01
3 Broy./Diag. 0.40E+00 6.0 0.01994843 -816.3871634322 -2.23E+01
4 Broy./Diag. 0.40E+00 5.9 0.00264065 -822.3408599497 -5.95E+00
5 Broy./Diag. 0.40E+00 5.5 0.00103997 -820.7321270858 1.61E+00
6 Broy./Diag. 0.40E+00 6.2 0.00011403 -820.3511529009 3.81E-01
7 Broy./Diag. 0.40E+00 6.0 0.00005691 -820.3442955431 6.86E-03
8 Broy./Diag. 0.40E+00 5.8 0.00005285 -820.3473938209 -3.10E-03
9 Broy./Diag. 0.40E+00 5.8 0.00005558 -820.3540172113 -6.62E-03
10 Broy./Diag. 0.40E+00 6.1 0.00005373 -820.3633553381 -9.34E-03
11 Broy./Diag. 0.40E+00 6.0 0.00001265 -820.3737479796 -1.04E-02
12 Broy./Diag. 0.40E+00 6.1 0.00000638 -820.3755966775 -1.85E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999533 -0.0000000467
Total charge density on r-space grids: -0.0000000460
Total charge density g-space grids: -0.0000000460
Overlap energy of the core charge distribution: 0.00002826866175
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.22829580310281
Hartree energy: 749.22491468980752
Exchange-correlation energy: -252.27027487798415
Dispersion energy: -0.31741910689105
Electronic entropic energy: -0.00000000000757
Fermi energy: -0.08963096283843
Total energy: -820.37559667750122
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.375388105180264
MD| ***************************************************************************
MD| Step number 102
MD| Time [fs] 102.000000
MD| Conserved quantity [hartree] -0.820294669298E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 76.571540 76.790352
MD| Energy drift per atom [K] 0.497481474751E+02 0.338598876969E+02
MD| Potential energy [hartree] -0.820375388105E+03 -0.820388036079E+03
MD| Kinetic energy [hartree] 0.130501718051E+00 0.114258435898E+00
MD| Temperature [K] 196.702311 172.219176
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.3 0.92565514 -815.1736422241 -8.15E+02
2 Broy./Diag. 0.40E+00 5.8 0.03098138 -794.0835398360 2.11E+01
3 Broy./Diag. 0.40E+00 5.9 0.01977432 -816.4084806233 -2.23E+01
4 Broy./Diag. 0.40E+00 5.7 0.00231913 -822.3426068560 -5.93E+00
5 Broy./Diag. 0.40E+00 5.3 0.00104725 -820.7371739690 1.61E+00
6 Broy./Diag. 0.40E+00 5.5 0.00010057 -820.3601049941 3.77E-01
7 Broy./Diag. 0.40E+00 5.1 0.00005711 -820.3536645963 6.44E-03
8 Broy./Diag. 0.40E+00 6.7 0.00005135 -820.3567331992 -3.07E-03
9 Broy./Diag. 0.40E+00 6.2 0.00005418 -820.3632829847 -6.55E-03
10 Broy./Diag. 0.40E+00 5.4 0.00005220 -820.3727538950 -9.47E-03
11 Broy./Diag. 0.40E+00 5.7 0.00001224 -820.3830887424 -1.03E-02
12 Broy./Diag. 0.40E+00 5.9 0.00000628 -820.3849477868 -1.86E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999533 -0.0000000467
Total charge density on r-space grids: -0.0000000460
Total charge density g-space grids: -0.0000000460
Overlap energy of the core charge distribution: 0.00002787153542
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.20540238858155
Hartree energy: 749.23430164187323
Exchange-correlation energy: -252.26640831103001
Dispersion energy: -0.31712992356289
Electronic entropic energy: -0.00000000000630
Fermi energy: -0.08951329944617
Total energy: -820.38494778679933
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.384714216029579
MD| ***************************************************************************
MD| Step number 103
MD| Time [fs] 103.000000
MD| Conserved quantity [hartree] -0.820295402232E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 74.031621 76.763568
MD| Energy drift per atom [K] 0.481409127455E+02 0.339985384256E+02
MD| Potential energy [hartree] -0.820384714216E+03 -0.820388003827E+03
MD| Kinetic energy [hartree] 0.138962176405E+00 0.114498278039E+00
MD| Temperature [K] 209.454570 172.580685
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.1 0.92574506 -815.1784875736 -8.15E+02
2 Broy./Diag. 0.40E+00 5.4 0.03074585 -794.1020559277 2.11E+01
3 Broy./Diag. 0.40E+00 5.4 0.01961989 -816.4242926856 -2.23E+01
4 Broy./Diag. 0.40E+00 5.4 0.00230296 -822.3426629162 -5.92E+00
5 Broy./Diag. 0.40E+00 5.8 0.00102234 -820.7399389832 1.60E+00
6 Broy./Diag. 0.40E+00 5.9 0.00010029 -820.3661571863 3.74E-01
7 Broy./Diag. 0.40E+00 6.0 0.00005708 -820.3601660490 5.99E-03
8 Broy./Diag. 0.40E+00 5.9 0.00004968 -820.3632243039 -3.06E-03
9 Broy./Diag. 0.40E+00 6.0 0.00005559 -820.3697192360 -6.49E-03
10 Broy./Diag. 0.40E+00 5.8 0.00005008 -820.3793917309 -9.67E-03
11 Broy./Diag. 0.40E+00 5.8 0.00001226 -820.3896104648 -1.02E-02
12 Broy./Diag. 0.40E+00 6.0 0.00000652 -820.3914476282 -1.84E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000459
Total charge density g-space grids: -0.0000000459
Overlap energy of the core charge distribution: 0.00002756852944
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.18665535125126
Hartree energy: 749.24265925814711
Exchange-correlation energy: -252.26280926452796
Dispersion energy: -0.31683908739304
Electronic entropic energy: -0.00000000000548
Fermi energy: -0.08947997867373
Total energy: -820.39144762818898
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.391185924980277
MD| ***************************************************************************
MD| Step number 104
MD| Time [fs] 104.000000
MD| Conserved quantity [hartree] -0.820295916509E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 74.069465 76.737663
MD| Energy drift per atom [K] 0.470131640170E+02 0.341236790563E+02
MD| Potential energy [hartree] -0.820391185925E+03 -0.820388034425E+03
MD| Kinetic energy [hartree] 0.146569435368E+00 0.114806654552E+00
MD| Temperature [K] 220.920820 173.045494
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.6 0.92575803 -815.1802690816 -8.15E+02
2 Broy./Diag. 0.40E+00 5.4 0.03053938 -794.1098389458 2.11E+01
3 Broy./Diag. 0.40E+00 5.9 0.01958567 -816.4299676952 -2.23E+01
4 Broy./Diag. 0.40E+00 5.8 0.00223560 -822.3417708051 -5.91E+00
5 Broy./Diag. 0.40E+00 5.8 0.00097778 -820.7402053981 1.60E+00
6 Broy./Diag. 0.40E+00 5.5 0.00010155 -820.3677753719 3.72E-01
7 Broy./Diag. 0.40E+00 5.7 0.00005657 -820.3620916473 5.68E-03
8 Broy./Diag. 0.40E+00 5.8 0.00004901 -820.3651429659 -3.05E-03
9 Broy./Diag. 0.40E+00 5.9 0.00005711 -820.3716126875 -6.47E-03
10 Broy./Diag. 0.40E+00 5.7 0.00005051 -820.3814907471 -9.88E-03
11 Broy./Diag. 0.40E+00 6.0 0.00001227 -820.3915903915 -1.01E-02
12 Broy./Diag. 0.40E+00 6.9 0.00000683 -820.3934086476 -1.82E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000460
Total charge density g-space grids: -0.0000000460
Overlap energy of the core charge distribution: 0.00002744423322
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.17927863149191
Hartree energy: 749.24583468954017
Exchange-correlation energy: -252.26086551884953
Dispersion energy: -0.31654243980528
Electronic entropic energy: -0.00000000000502
Fermi energy: -0.08946102065666
Total energy: -820.39340864758492
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.393123928238197
MD| ***************************************************************************
MD| Step number 105
MD| Time [fs] 105.000000
MD| Conserved quantity [hartree] -0.820296420962E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 75.382760 76.724759
MD| Energy drift per atom [K] 0.459069600641E+02 0.342359007801E+02
MD| Potential energy [hartree] -0.820393123928E+03 -0.820388082896E+03
MD| Kinetic energy [hartree] 0.148723231179E+00 0.115129669567E+00
MD| Temperature [K] 224.167188 173.532367
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.7 0.92568533 -815.1784753963 -8.15E+02
2 Broy./Diag. 0.40E+00 5.6 0.03155140 -794.1042939042 2.11E+01
3 Broy./Diag. 0.40E+00 5.8 0.01951312 -816.4234002755 -2.23E+01
4 Broy./Diag. 0.40E+00 5.8 0.00226676 -822.3408624190 -5.92E+00
5 Broy./Diag. 0.40E+00 5.8 0.00092599 -820.7382912489 1.60E+00
6 Broy./Diag. 0.40E+00 5.7 0.00010335 -820.3644864369 3.74E-01
7 Broy./Diag. 0.40E+00 5.7 0.00005724 -820.3588390018 5.65E-03
8 Broy./Diag. 0.40E+00 5.8 0.00004825 -820.3618897528 -3.05E-03
9 Broy./Diag. 0.40E+00 6.0 0.00005804 -820.3683733479 -6.48E-03
10 Broy./Diag. 0.40E+00 6.0 0.00005094 -820.3783997232 -1.00E-02
11 Broy./Diag. 0.40E+00 5.9 0.00001208 -820.3884299015 -1.00E-02
12 Broy./Diag. 0.40E+00 6.2 0.00000699 -820.3902473470 -1.82E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999998 0.0000000002
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000465
Total charge density g-space grids: -0.0000000465
Overlap energy of the core charge distribution: 0.00002753990617
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.18641902533102
Hartree energy: 749.24190848932244
Exchange-correlation energy: -252.26121845004718
Dispersion energy: -0.31624249734885
Electronic entropic energy: -0.00000000001162
Fermi energy: -0.08774928724685
Total energy: -820.39024734703844
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.389951278042190
MD| ***************************************************************************
MD| Step number 106
MD| Time [fs] 106.000000
MD| Conserved quantity [hartree] -0.820296971291E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 75.426790 76.712514
MD| Energy drift per atom [K] 0.447001554293E+02 0.343346201636E+02
MD| Potential energy [hartree] -0.820389951278E+03 -0.820388100522E+03
MD| Kinetic energy [hartree] 0.144388585641E+00 0.115405697077E+00
MD| Temperature [K] 217.633674 173.948417
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.4 0.92552261 -815.1734815585 -8.15E+02
2 Broy./Diag. 0.40E+00 5.7 0.03227674 -794.0870730683 2.11E+01
3 Broy./Diag. 0.40E+00 6.0 0.01943556 -816.4056619532 -2.23E+01
4 Broy./Diag. 0.40E+00 5.8 0.00235701 -822.3400844772 -5.93E+00
5 Broy./Diag. 0.40E+00 5.8 0.00093146 -820.7346253352 1.61E+00
6 Broy./Diag. 0.40E+00 6.0 0.00010846 -820.3569140291 3.78E-01
7 Broy./Diag. 0.40E+00 5.5 0.00005773 -820.3509966763 5.92E-03
8 Broy./Diag. 0.40E+00 6.0 0.00004913 -820.3540579650 -3.06E-03
9 Broy./Diag. 0.40E+00 6.0 0.00005812 -820.3606038611 -6.55E-03
10 Broy./Diag. 0.40E+00 6.1 0.00005148 -820.3706847097 -1.01E-02
11 Broy./Diag. 0.40E+00 6.1 0.00001226 -820.3807195043 -1.00E-02
12 Broy./Diag. 0.40E+00 5.9 0.00000690 -820.3825619375 -1.84E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999997 0.0000000003
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000463
Total charge density g-space grids: -0.0000000463
Overlap energy of the core charge distribution: 0.00002784044687
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.20576280769228
Hartree energy: 749.23212560116747
Exchange-correlation energy: -252.26339770870302
Dispersion energy: -0.31593902394071
Electronic entropic energy: -0.00000000000970
Fermi energy: -0.08789531661362
Total energy: -820.38256193753728
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.382266200712934
MD| ***************************************************************************
MD| Step number 107
MD| Time [fs] 107.000000
MD| Conserved quantity [hartree] -0.820297323589E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 75.749129 76.703511
MD| Energy drift per atom [K] 0.439276078089E+02 0.344242742538E+02
MD| Potential energy [hartree] -0.820382266201E+03 -0.820388045996E+03
MD| Kinetic energy [hartree] 0.137899730187E+00 0.115615921686E+00
MD| Temperature [K] 207.853168 174.265284
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 5.2 0.92536433 -815.1664735346 -8.15E+02
2 Broy./Diag. 0.40E+00 5.9 0.03422411 -794.0630806828 2.11E+01
3 Broy./Diag. 0.40E+00 5.7 0.01951705 -816.3813233878 -2.23E+01
4 Broy./Diag. 0.40E+00 5.8 0.00236614 -822.3393294853 -5.96E+00
5 Broy./Diag. 0.40E+00 5.7 0.00097999 -820.7301943430 1.61E+00
6 Broy./Diag. 0.40E+00 5.6 0.00010749 -820.3471440571 3.83E-01
7 Broy./Diag. 0.40E+00 5.7 0.00005790 -820.3407212289 6.42E-03
8 Broy./Diag. 0.40E+00 5.8 0.00005153 -820.3438032371 -3.08E-03
9 Broy./Diag. 0.40E+00 5.7 0.00005727 -820.3504446867 -6.64E-03
10 Broy./Diag. 0.40E+00 6.2 0.00005288 -820.3604899240 -1.00E-02
11 Broy./Diag. 0.40E+00 5.7 0.00001271 -820.3705961335 -1.01E-02
12 Broy./Diag. 0.40E+00 6.0 0.00000671 -820.3724912943 -1.90E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999996 0.0000000004
Core density on regular grids: 575.9999999533 -0.0000000467
Total charge density on r-space grids: -0.0000000463
Total charge density g-space grids: -0.0000000463
Overlap energy of the core charge distribution: 0.00002827746921
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.23180672806961
Hartree energy: 749.21903519514399
Exchange-correlation energy: -252.26658305677242
Dispersion energy: -0.31563698405058
Electronic entropic energy: -0.00000000000734
Fermi energy: -0.08817478026531
Total energy: -820.37249129433803
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.372205408109835
MD| ***************************************************************************
MD| Step number 108
MD| Time [fs] 108.000000
MD| Conserved quantity [hartree] -0.820297471382E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 75.765057 76.694821
MD| Energy drift per atom [K] 0.436035145340E+02 0.345092672193E+02
MD| Potential energy [hartree] -0.820372205408E+03 -0.820387899324E+03
MD| Kinetic energy [hartree] 0.128865783065E+00 0.115738605587E+00
MD| Temperature [K] 194.236503 174.450203
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.5 0.92548807 -815.1591829438 -8.15E+02
2 Broy./Diag. 0.40E+00 5.7 0.03646442 -794.0392710939 2.11E+01
3 Broy./Diag. 0.40E+00 5.6 0.02000506 -816.3573369858 -2.23E+01
4 Broy./Diag. 0.40E+00 5.7 0.00233277 -822.3388407712 -5.98E+00
5 Broy./Diag. 0.40E+00 5.8 0.00104842 -820.7264163266 1.61E+00
6 Broy./Diag. 0.40E+00 5.8 0.00011118 -820.3381508133 3.88E-01
7 Broy./Diag. 0.40E+00 5.9 0.00005777 -820.3311522163 7.00E-03
8 Broy./Diag. 0.40E+00 6.0 0.00005415 -820.3342564561 -3.10E-03
9 Broy./Diag. 0.40E+00 6.1 0.00005593 -820.3410076487 -6.75E-03
10 Broy./Diag. 0.40E+00 5.9 0.00005490 -820.3509571641 -9.95E-03
11 Broy./Diag. 0.40E+00 5.8 0.00001290 -820.3611713996 -1.02E-02
12 Broy./Diag. 0.40E+00 5.7 0.00000669 -820.3631312141 -1.96E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999996 0.0000000004
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000462
Total charge density g-space grids: -0.0000000462
Overlap energy of the core charge distribution: 0.00002873912066
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.25712953525442
Hartree energy: 749.20595730483888
Exchange-correlation energy: -252.26976363493537
Dispersion energy: -0.31534170413981
Electronic entropic energy: -0.00000000000626
Fermi energy: -0.08827704327805
Total energy: -820.36313121405783
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.362865323437177
MD| ***************************************************************************
MD| Step number 109
MD| Time [fs] 109.000000
MD| Conserved quantity [hartree] -0.820297643042E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 74.836437 76.677772
MD| Energy drift per atom [K] 0.432270854567E+02 0.345892472031E+02
MD| Potential energy [hartree] -0.820362865323E+03 -0.820387669654E+03
MD| Kinetic energy [hartree] 0.120362011865E+00 0.115781022159E+00
MD| Temperature [K] 181.418959 174.514136
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 5.0 0.92560475 -815.1533513197 -8.15E+02
2 Broy./Diag. 0.40E+00 6.4 0.03764629 -794.0229590642 2.11E+01
3 Broy./Diag. 0.40E+00 5.6 0.02010809 -816.3407930566 -2.23E+01
4 Broy./Diag. 0.40E+00 5.6 0.00238572 -822.3393351937 -6.00E+00
5 Broy./Diag. 0.40E+00 5.9 0.00110439 -820.7246297078 1.61E+00
6 Broy./Diag. 0.40E+00 5.8 0.00011349 -820.3326799484 3.92E-01
7 Broy./Diag. 0.40E+00 5.9 0.00005746 -820.3252346738 7.45E-03
8 Broy./Diag. 0.40E+00 5.8 0.00005694 -820.3283640138 -3.13E-03
9 Broy./Diag. 0.40E+00 6.0 0.00005439 -820.3352166007 -6.85E-03
10 Broy./Diag. 0.40E+00 6.0 0.00005628 -820.3450557378 -9.84E-03
11 Broy./Diag. 0.40E+00 6.0 0.00001259 -820.3553821475 -1.03E-02
12 Broy./Diag. 0.40E+00 6.0 0.00000653 -820.3573910054 -2.01E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999995 0.0000000005
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000462
Total charge density g-space grids: -0.0000000462
Overlap energy of the core charge distribution: 0.00002909621727
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.27379521162288
Hartree energy: 749.19671646765721
Exchange-correlation energy: -252.27173246368372
Dispersion energy: -0.31505786303918
Electronic entropic energy: -0.00000000000563
Fermi energy: -0.08822074014847
Total energy: -820.35739100542173
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.357143364218246
MD| ***************************************************************************
MD| Step number 110
MD| Time [fs] 110.000000
MD| Conserved quantity [hartree] -0.820297983198E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 76.384457 76.675105
MD| Energy drift per atom [K] 0.424811650016E+02 0.346609919104E+02
MD| Potential energy [hartree] -0.820357143364E+03 -0.820387392142E+03
MD| Kinetic energy [hartree] 0.114377988023E+00 0.115768267303E+00
MD| Temperature [K] 172.399374 174.494911
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.7 0.92570719 -815.1504155632 -8.15E+02
2 Broy./Diag. 0.40E+00 5.9 0.03766303 -794.0199545532 2.11E+01
3 Broy./Diag. 0.40E+00 5.8 0.02002634 -816.3373498876 -2.23E+01
4 Broy./Diag. 0.40E+00 5.8 0.00233007 -822.3415300554 -6.00E+00
5 Broy./Diag. 0.40E+00 5.9 0.00112606 -820.7257524919 1.62E+00
6 Broy./Diag. 0.40E+00 6.0 0.00011097 -820.3326568937 3.93E-01
7 Broy./Diag. 0.40E+00 5.7 0.00005712 -820.3250586185 7.60E-03
8 Broy./Diag. 0.40E+00 5.8 0.00005999 -820.3282292137 -3.17E-03
9 Broy./Diag. 0.40E+00 5.6 0.00005506 -820.3351553870 -6.93E-03
10 Broy./Diag. 0.40E+00 6.0 0.00005694 -820.3449299211 -9.77E-03
11 Broy./Diag. 0.40E+00 6.7 0.00001308 -820.3553282953 -1.04E-02
12 Broy./Diag. 0.40E+00 5.8 0.00000627 -820.3573397090 -2.01E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999995 0.0000000005
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000461
Total charge density g-space grids: -0.0000000461
Overlap energy of the core charge distribution: 0.00002923142168
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.27547228743504
Hartree energy: 749.19453945575174
Exchange-correlation energy: -252.27144739023066
Dispersion energy: -0.31479183922749
Electronic entropic energy: -0.00000000000490
Fermi energy: -0.08810056599758
Total energy: -820.35733970904516
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.357093963445095
MD| ***************************************************************************
MD| Step number 111
MD| Time [fs] 111.000000
MD| Conserved quantity [hartree] -0.820298499115E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 76.229848 76.671094
MD| Energy drift per atom [K] 0.413498201308E+02 0.347212516241E+02
MD| Potential energy [hartree] -0.820357093963E+03 -0.820387119186E+03
MD| Kinetic energy [hartree] 0.112735390968E+00 0.115740944093E+00
MD| Temperature [K] 169.923525 174.453727
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.2 0.92571809 -815.1508748350 -8.15E+02
2 Broy./Diag. 0.40E+00 5.6 0.03656548 -794.0323213604 2.11E+01
3 Broy./Diag. 0.40E+00 5.5 0.02027577 -816.3491255165 -2.23E+01
4 Broy./Diag. 0.40E+00 5.5 0.00217467 -822.3452954764 -6.00E+00
5 Broy./Diag. 0.40E+00 5.7 0.00111313 -820.7297517384 1.62E+00
6 Broy./Diag. 0.40E+00 5.6 0.00010460 -820.3384476699 3.91E-01
7 Broy./Diag. 0.40E+00 5.6 0.00005684 -820.3310398280 7.41E-03
8 Broy./Diag. 0.40E+00 5.9 0.00006327 -820.3342689868 -3.23E-03
9 Broy./Diag. 0.40E+00 6.2 0.00005679 -820.3412242318 -6.96E-03
10 Broy./Diag. 0.40E+00 6.1 0.00005812 -820.3510018504 -9.78E-03
11 Broy./Diag. 0.40E+00 5.9 0.00001406 -820.3614212460 -1.04E-02
12 Broy./Diag. 0.40E+00 6.1 0.00000649 -820.3633840589 -1.96E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999995 0.0000000005
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000461
Total charge density g-space grids: -0.0000000461
Overlap energy of the core charge distribution: 0.00002909115473
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.25985507264477
Hartree energy: 749.20083074613342
Exchange-correlation energy: -252.26841300280526
Dispersion energy: -0.31454451180086
Electronic entropic energy: -0.00000000000416
Fermi energy: -0.08791485852567
Total energy: -820.36338405886772
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.363121333070467
MD| ***************************************************************************
MD| Step number 112
MD| Time [fs] 112.000000
MD| Conserved quantity [hartree] -0.820299055035E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 74.126812 76.648377
MD| Energy drift per atom [K] 0.401307560963E+02 0.347695507712E+02
MD| Potential energy [hartree] -0.820363121333E+03 -0.820386904919E+03
MD| Kinetic energy [hartree] 0.118356889752E+00 0.115764300750E+00
MD| Temperature [K] 178.396683 174.488932
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.5 0.92566988 -815.1541481153 -8.15E+02
2 Broy./Diag. 0.40E+00 5.6 0.03444454 -794.0577139820 2.11E+01
3 Broy./Diag. 0.40E+00 5.8 0.02029586 -816.3738378266 -2.23E+01
4 Broy./Diag. 0.40E+00 5.6 0.00218991 -822.3494131547 -5.98E+00
5 Broy./Diag. 0.40E+00 5.8 0.00108054 -820.7355203464 1.61E+00
6 Broy./Diag. 0.40E+00 5.7 0.00010346 -820.3487227629 3.87E-01
7 Broy./Diag. 0.40E+00 5.6 0.00005666 -820.3418119545 6.91E-03
8 Broy./Diag. 0.40E+00 6.3 0.00006668 -820.3450898262 -3.28E-03
9 Broy./Diag. 0.40E+00 6.6 0.00005802 -820.3520429340 -6.95E-03
10 Broy./Diag. 0.40E+00 5.9 0.00005884 -820.3618932506 -9.85E-03
11 Broy./Diag. 0.40E+00 5.9 0.00001498 -820.3722642272 -1.04E-02
12 Broy./Diag. 0.40E+00 6.0 0.00000639 -820.3741573943 -1.89E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999989 0.0000000011
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000455
Total charge density g-space grids: -0.0000000455
Overlap energy of the core charge distribution: 0.00002871105928
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.22931950282486
Hartree energy: 749.21478427285274
Exchange-correlation energy: -252.26283773028416
Dispersion energy: -0.31431069656395
Electronic entropic energy: -0.00000000001030
Fermi energy: -0.09156865221894
Total energy: -820.37415739431196
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.373865228991690
MD| ***************************************************************************
MD| Step number 113
MD| Time [fs] 113.000000
MD| Conserved quantity [hartree] -0.820299488709E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 75.513999 76.638338
MD| Energy drift per atom [K] 0.391797600261E+02 0.348085791717E+02
MD| Potential energy [hartree] -0.820373865229E+03 -0.820386789524E+03
MD| Kinetic energy [hartree] 0.129835861956E+00 0.115888827841E+00
MD| Temperature [K] 195.698681 174.676629
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.6 0.92557863 -815.1587697622 -8.15E+02
2 Broy./Diag. 0.40E+00 5.8 0.03141024 -794.0896251294 2.11E+01
3 Broy./Diag. 0.40E+00 5.7 0.02010590 -816.4054149222 -2.23E+01
4 Broy./Diag. 0.40E+00 5.6 0.00226470 -822.3523414208 -5.95E+00
5 Broy./Diag. 0.40E+00 5.7 0.00103628 -820.7414570429 1.61E+00
6 Broy./Diag. 0.40E+00 5.7 0.00010866 -820.3609834837 3.80E-01
7 Broy./Diag. 0.40E+00 5.7 0.00005660 -820.3547639911 6.22E-03
8 Broy./Diag. 0.40E+00 5.8 0.00006984 -820.3580575856 -3.29E-03
9 Broy./Diag. 0.40E+00 5.6 0.00005902 -820.3649870521 -6.93E-03
10 Broy./Diag. 0.40E+00 5.8 0.00005908 -820.3749676995 -9.98E-03
11 Broy./Diag. 0.40E+00 5.8 0.00001587 -820.3852244692 -1.03E-02
12 Broy./Diag. 0.40E+00 5.8 0.00000603 -820.3870533485 -1.83E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999991 0.0000000009
Core density on regular grids: 575.9999999535 -0.0000000465
Total charge density on r-space grids: -0.0000000456
Total charge density g-space grids: -0.0000000456
Overlap energy of the core charge distribution: 0.00002821092827
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.19140810534748
Hartree energy: 749.23268972810570
Exchange-correlation energy: -252.25595291355802
Dispersion energy: -0.31408502516602
Electronic entropic energy: -0.00000000000560
Fermi energy: -0.09122815697788
Total energy: -820.38705334853876
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.386732209766251
MD| ***************************************************************************
MD| Step number 114
MD| Time [fs] 114.000000
MD| Conserved quantity [hartree] -0.820299900326E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 74.053859 76.615668
MD| Energy drift per atom [K] 0.382771343685E+02 0.348390050944E+02
MD| Potential energy [hartree] -0.820386732210E+03 -0.820386789021E+03
MD| Kinetic energy [hartree] 0.144253687700E+00 0.116137642401E+00
MD| Temperature [K] 217.430346 175.051662
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.2 0.92543619 -815.1629260773 -8.15E+02
2 Broy./Diag. 0.40E+00 5.5 0.03042420 -794.1198296330 2.10E+01
3 Broy./Diag. 0.40E+00 5.6 0.01979365 -816.4360763118 -2.23E+01
4 Broy./Diag. 0.40E+00 5.7 0.00227661 -822.3531363799 -5.92E+00
5 Broy./Diag. 0.40E+00 5.5 0.00103644 -820.7460637662 1.61E+00
6 Broy./Diag. 0.40E+00 5.9 0.00010754 -820.3723241211 3.74E-01
7 Broy./Diag. 0.40E+00 5.7 0.00005665 -820.3668356240 5.49E-03
8 Broy./Diag. 0.40E+00 5.9 0.00007253 -820.3701088619 -3.27E-03
9 Broy./Diag. 0.40E+00 6.1 0.00006225 -820.3770139075 -6.91E-03
10 Broy./Diag. 0.40E+00 6.0 0.00005887 -820.3871596811 -1.01E-02
11 Broy./Diag. 0.40E+00 6.1 0.00001673 -820.3972585240 -1.01E-02
12 Broy./Diag. 0.40E+00 6.1 0.00000597 -820.3990390924 -1.78E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999992 0.0000000008
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000457
Total charge density g-space grids: -0.0000000457
Overlap energy of the core charge distribution: 0.00002774626944
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.15572696253787
Hartree energy: 749.24961353791355
Exchange-correlation energy: -252.24940812627582
Dispersion energy: -0.31385775864915
Electronic entropic energy: -0.00000000000317
Fermi energy: -0.09092090926722
Total energy: -820.39903909239763
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.398691779298815
MD| ***************************************************************************
MD| Step number 115
MD| Time [fs] 115.000000
MD| Conserved quantity [hartree] -0.820300470448E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 74.308545 76.595606
MD| Energy drift per atom [K] 0.370269245738E+02 0.348580304812E+02
MD| Potential energy [hartree] -0.820398691779E+03 -0.820386892523E+03
MD| Kinetic energy [hartree] 0.154901779283E+00 0.116474721852E+00
MD| Temperature [K] 233.479975 175.559734
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.5 0.92550371 -815.1649043627 -8.15E+02
2 Broy./Diag. 0.40E+00 5.8 0.03045963 -794.1404355166 2.10E+01
3 Broy./Diag. 0.40E+00 5.9 0.01973051 -816.4575982014 -2.23E+01
4 Broy./Diag. 0.40E+00 5.7 0.00219544 -822.3520802967 -5.89E+00
5 Broy./Diag. 0.40E+00 5.6 0.00103353 -820.7482553711 1.60E+00
6 Broy./Diag. 0.40E+00 5.9 0.00010385 -820.3797472553 3.69E-01
7 Broy./Diag. 0.40E+00 5.7 0.00005673 -820.3748337128 4.91E-03
8 Broy./Diag. 0.40E+00 5.8 0.00007445 -820.3780775542 -3.24E-03
9 Broy./Diag. 0.40E+00 5.7 0.00006496 -820.3849735465 -6.90E-03
10 Broy./Diag. 0.40E+00 5.9 0.00005834 -820.3952955894 -1.03E-02
11 Broy./Diag. 0.40E+00 5.8 0.00001759 -820.4052156989 -9.92E-03
12 Broy./Diag. 0.40E+00 5.9 0.00000652 -820.4069657700 -1.75E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999992 0.0000000008
Core density on regular grids: 575.9999999533 -0.0000000467
Total charge density on r-space grids: -0.0000000459
Total charge density g-space grids: -0.0000000459
Overlap energy of the core charge distribution: 0.00002746100196
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.13093434271934
Hartree energy: 749.26140041421695
Exchange-correlation energy: -252.24456267519867
Dispersion energy: -0.31362385855330
Electronic entropic energy: -0.00000000000226
Fermi energy: -0.09081485955840
Total energy: -820.40696577000642
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.406597433558773
MD| ***************************************************************************
MD| Step number 116
MD| Time [fs] 116.000000
MD| Conserved quantity [hartree] -0.820301097260E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 74.582406 76.578250
MD| Energy drift per atom [K] 0.356524022338E+02 0.348648785136E+02
MD| Potential energy [hartree] -0.820406597434E+03 -0.820387062393E+03
MD| Kinetic energy [hartree] 0.162695249929E+00 0.116873174680E+00
MD| Temperature [K] 245.226899 176.160313
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.3 0.92562110 -815.1639047978 -8.15E+02
2 Broy./Diag. 0.40E+00 5.8 0.02989253 -794.1473878715 2.10E+01
3 Broy./Diag. 0.40E+00 5.9 0.01962345 -816.4648992501 -2.23E+01
4 Broy./Diag. 0.40E+00 6.0 0.00203574 -822.3504782952 -5.89E+00
5 Broy./Diag. 0.40E+00 5.6 0.00102421 -820.7478738775 1.60E+00
6 Broy./Diag. 0.40E+00 5.9 0.00009957 -820.3815107876 3.66E-01
7 Broy./Diag. 0.40E+00 5.8 0.00005740 -820.3768577197 4.65E-03
8 Broy./Diag. 0.40E+00 6.1 0.00007493 -820.3800914341 -3.23E-03
9 Broy./Diag. 0.40E+00 5.9 0.00006631 -820.3869970280 -6.91E-03
10 Broy./Diag. 0.40E+00 5.7 0.00005777 -820.3974510965 -1.05E-02
11 Broy./Diag. 0.40E+00 6.0 0.00001823 -820.4072351197 -9.78E-03
12 Broy./Diag. 0.40E+00 6.2 0.00000618 -820.4089715345 -1.74E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999992 0.0000000008
Core density on regular grids: 575.9999999533 -0.0000000467
Total charge density on r-space grids: -0.0000000460
Total charge density g-space grids: -0.0000000460
Overlap energy of the core charge distribution: 0.00002742085832
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.12110258496784
Hartree energy: 749.26633489758183
Exchange-correlation energy: -252.24191672643178
Dispersion energy: -0.31337825728216
Electronic entropic energy: -0.00000000000201
Fermi energy: -0.09089064119340
Total energy: -820.40897153449862
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.408594370547348
MD| ***************************************************************************
MD| Step number 117
MD| Time [fs] 117.000000
MD| Conserved quantity [hartree] -0.820301485869E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 75.639627 76.570228
MD| Energy drift per atom [K] 0.348002281209E+02 0.348643259461E+02
MD| Potential energy [hartree] -0.820408594371E+03 -0.820387246427E+03
MD| Kinetic energy [hartree] 0.164322105396E+00 0.117278721097E+00
MD| Temperature [K] 247.679021 176.771584
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.6 0.92567067 -815.1600131684 -8.15E+02
2 Broy./Diag. 0.40E+00 5.7 0.02871148 -794.1402919091 2.10E+01
3 Broy./Diag. 0.40E+00 5.8 0.01973762 -816.4570632882 -2.23E+01
4 Broy./Diag. 0.40E+00 5.9 0.00200883 -822.3492632192 -5.89E+00
5 Broy./Diag. 0.40E+00 5.6 0.00101126 -820.7454142293 1.60E+00
6 Broy./Diag. 0.40E+00 6.2 0.00010334 -820.3775640772 3.68E-01
7 Broy./Diag. 0.40E+00 6.7 0.00005837 -820.3727689824 4.80E-03
8 Broy./Diag. 0.40E+00 6.0 0.00007333 -820.3760235030 -3.25E-03
9 Broy./Diag. 0.40E+00 5.9 0.00006565 -820.3829441370 -6.92E-03
10 Broy./Diag. 0.40E+00 5.8 0.00005759 -820.3934213094 -1.05E-02
11 Broy./Diag. 0.40E+00 5.7 0.00001824 -820.4031941497 -9.77E-03
12 Broy./Diag. 0.40E+00 5.7 0.00000659 -820.4049381102 -1.74E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999992 0.0000000008
Core density on regular grids: 575.9999999533 -0.0000000467
Total charge density on r-space grids: -0.0000000459
Total charge density g-space grids: -0.0000000459
Overlap energy of the core charge distribution: 0.00002761794777
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.12670214289142
Hartree energy: 749.26415381431514
Exchange-correlation energy: -252.24156336428453
Dispersion energy: -0.31311686691870
Electronic entropic energy: -0.00000000000226
Fermi energy: -0.09115226839046
Total energy: -820.40493811024157
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.404568536752436
MD| ***************************************************************************
MD| Step number 118
MD| Time [fs] 118.000000
MD| Conserved quantity [hartree] -0.820301595639E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 75.999406 76.565391
MD| Energy drift per atom [K] 0.345595157216E+02 0.348617428086E+02
MD| Potential energy [hartree] -0.820404568537E+03 -0.820387393225E+03
MD| Kinetic energy [hartree] 0.160217636793E+00 0.117642610213E+00
MD| Temperature [K] 241.492448 177.320066
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.6 0.92573000 -815.1541163641 -8.15E+02
2 Broy./Diag. 0.40E+00 5.5 0.02882021 -794.1219315849 2.10E+01
3 Broy./Diag. 0.40E+00 5.9 0.01985168 -816.4373025543 -2.23E+01
4 Broy./Diag. 0.40E+00 6.0 0.00229696 -822.3483637626 -5.91E+00
5 Broy./Diag. 0.40E+00 5.8 0.00100221 -820.7417693842 1.61E+00
6 Broy./Diag. 0.40E+00 5.8 0.00010445 -820.3695202359 3.72E-01
7 Broy./Diag. 0.40E+00 6.0 0.00005872 -820.3641970843 5.32E-03
8 Broy./Diag. 0.40E+00 5.7 0.00006945 -820.3674862144 -3.29E-03
9 Broy./Diag. 0.40E+00 6.0 0.00006313 -820.3744198017 -6.93E-03
10 Broy./Diag. 0.40E+00 5.9 0.00005791 -820.3847964697 -1.04E-02
11 Broy./Diag. 0.40E+00 6.0 0.00001737 -820.3947037413 -9.91E-03
12 Broy./Diag. 0.40E+00 6.1 0.00000651 -820.3964846785 -1.78E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999992 0.0000000008
Core density on regular grids: 575.9999999533 -0.0000000467
Total charge density on r-space grids: -0.0000000460
Total charge density g-space grids: -0.0000000460
Overlap energy of the core charge distribution: 0.00002798838630
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.14532489399346
Hartree energy: 749.25552860021628
Exchange-correlation energy: -252.24338336821046
Dispersion energy: -0.31284133871154
Electronic entropic energy: -0.00000000000232
Fermi energy: -0.09128783585749
Total energy: -820.39648467851873
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.396134941115861
MD| ***************************************************************************
MD| Step number 119
MD| Time [fs] 119.000000
MD| Conserved quantity [hartree] -0.820301733655E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 75.566047 76.556993
MD| Energy drift per atom [K] 0.342568650707E+02 0.348566598024E+02
MD| Potential energy [hartree] -0.820396134941E+03 -0.820387466685E+03
MD| Kinetic energy [hartree] 0.152167014868E+00 0.117932731260E+00
MD| Temperature [K] 229.357926 177.757359
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.2 0.92587794 -815.1475324952 -8.15E+02
2 Broy./Diag. 0.40E+00 5.6 0.03279359 -794.0979982195 2.10E+01
3 Broy./Diag. 0.40E+00 5.9 0.01992213 -816.4113123879 -2.23E+01
4 Broy./Diag. 0.40E+00 5.7 0.00289945 -822.3469414825 -5.94E+00
5 Broy./Diag. 0.40E+00 6.0 0.00106079 -820.7376221224 1.61E+00
6 Broy./Diag. 0.40E+00 5.8 0.00014668 -820.3595905849 3.78E-01
7 Broy./Diag. 0.40E+00 5.9 0.00005846 -820.3534772011 6.11E-03
8 Broy./Diag. 0.40E+00 5.8 0.00006971 -820.3567924711 -3.32E-03
9 Broy./Diag. 0.40E+00 6.0 0.00005960 -820.3637446544 -6.95E-03
10 Broy./Diag. 0.40E+00 6.0 0.00005832 -820.3739567924 -1.02E-02
11 Broy./Diag. 0.40E+00 5.6 0.00001585 -820.3840752754 -1.01E-02
12 Broy./Diag. 0.40E+00 5.7 0.00000771 -820.3859153676 -1.84E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999992 0.0000000008
Core density on regular grids: 575.9999999533 -0.0000000467
Total charge density on r-space grids: -0.0000000459
Total charge density g-space grids: -0.0000000459
Overlap energy of the core charge distribution: 0.00002843664706
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.17059653122953
Hartree energy: 749.24354762987628
Exchange-correlation energy: -252.24639016529264
Dispersion energy: -0.31255634581957
Electronic entropic energy: -0.00000000000251
Fermi energy: -0.09144915372540
Total energy: -820.38591536755223
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.385591728905638
MD| ***************************************************************************
MD| Step number 120
MD| Time [fs] 120.000000
MD| Conserved quantity [hartree] -0.820301950086E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 74.979527 76.543847
MD| Energy drift per atom [K] 0.337822567636E+02 0.348477064438E+02
MD| Potential energy [hartree] -0.820385591729E+03 -0.820387451060E+03
MD| Kinetic energy [hartree] 0.141223006749E+00 0.118126816889E+00
MD| Temperature [K] 212.862268 178.049900
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 5.3 0.92593568 -815.1415974402 -8.15E+02
2 Broy./Diag. 0.40E+00 5.4 0.03581870 -794.0753611406 2.11E+01
3 Broy./Diag. 0.40E+00 5.6 0.02019253 -816.3855350819 -2.23E+01
4 Broy./Diag. 0.40E+00 5.6 0.00337889 -822.3444458477 -5.96E+00
5 Broy./Diag. 0.40E+00 5.5 0.00111778 -820.7334930164 1.61E+00
6 Broy./Diag. 0.40E+00 5.6 0.00019291 -820.3499164286 3.84E-01
7 Broy./Diag. 0.40E+00 5.6 0.00005784 -820.3429298841 6.99E-03
8 Broy./Diag. 0.40E+00 5.6 0.00006900 -820.3462506873 -3.32E-03
9 Broy./Diag. 0.40E+00 5.8 0.00006234 -820.3532312908 -6.98E-03
10 Broy./Diag. 0.40E+00 5.8 0.00005931 -820.3632753993 -1.00E-02
11 Broy./Diag. 0.40E+00 5.7 0.00001433 -820.3736048696 -1.03E-02
12 Broy./Diag. 0.40E+00 5.9 0.00000897 -820.3755140610 -1.91E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999992 0.0000000008
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000458
Total charge density g-space grids: -0.0000000458
Overlap energy of the core charge distribution: 0.00002886206249
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.19421071474733
Hartree energy: 749.23271151367544
Exchange-correlation energy: -252.24905481554418
Dispersion energy: -0.31226888172413
Electronic entropic energy: -0.00000000000289
Fermi energy: -0.09166892910755
Total energy: -820.37551406097634
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.375217924815615
MD| ***************************************************************************
MD| Step number 121
MD| Time [fs] 121.000000
MD| Conserved quantity [hartree] -0.820302032728E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 73.961373 76.522504
MD| Energy drift per atom [K] 0.336010338959E+02 0.348374033648E+02
MD| Potential energy [hartree] -0.820375217925E+03 -0.820387349960E+03
MD| Kinetic energy [hartree] 0.130812283742E+00 0.118231655458E+00
MD| Temperature [K] 197.170419 178.207921
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.6 0.92591911 -815.1374489125 -8.15E+02
2 Broy./Diag. 0.40E+00 5.7 0.03768316 -794.0597108775 2.11E+01
3 Broy./Diag. 0.40E+00 5.6 0.02048518 -816.3661003200 -2.23E+01
4 Broy./Diag. 0.40E+00 5.8 0.00369149 -822.3416451031 -5.98E+00
5 Broy./Diag. 0.40E+00 5.8 0.00116326 -820.7302926515 1.61E+00
6 Broy./Diag. 0.40E+00 5.9 0.00022477 -820.3426176607 3.88E-01
7 Broy./Diag. 0.40E+00 5.7 0.00005714 -820.3348779841 7.74E-03
8 Broy./Diag. 0.40E+00 5.9 0.00006769 -820.3381817209 -3.30E-03
9 Broy./Diag. 0.40E+00 5.9 0.00006583 -820.3451899664 -7.01E-03
10 Broy./Diag. 0.40E+00 5.8 0.00006014 -820.3551036803 -9.91E-03
11 Broy./Diag. 0.40E+00 6.0 0.00001278 -820.3655920042 -1.05E-02
12 Broy./Diag. 0.40E+00 5.7 0.00000902 -820.3675681195 -1.98E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999992 0.0000000008
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000458
Total charge density g-space grids: -0.0000000458
Overlap energy of the core charge distribution: 0.00002917244283
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.20992086343165
Hartree energy: 749.22600883318455
Exchange-correlation energy: -252.25039851706561
Dispersion energy: -0.31198701728863
Electronic entropic energy: -0.00000000000280
Fermi energy: -0.09171304212842
Total energy: -820.36756811948874
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.367295030628270
MD| ***************************************************************************
MD| Step number 122
MD| Time [fs] 122.000000
MD| Conserved quantity [hartree] -0.820302072150E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 74.836517 76.508685
MD| Energy drift per atom [K] 0.335145853479E+02 0.348265605942E+02
MD| Potential energy [hartree] -0.820367295031E+03 -0.820387185575E+03
MD| Kinetic energy [hartree] 0.123889718449E+00 0.118278033024E+00
MD| Temperature [K] 186.736192 178.277825
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.2 0.92582163 -815.1357185544 -8.15E+02
2 Broy./Diag. 0.40E+00 5.4 0.03823432 -794.0545213580 2.11E+01
3 Broy./Diag. 0.40E+00 4.8 0.02063380 -816.3572764398 -2.23E+01
4 Broy./Diag. 0.40E+00 6.2 0.00381242 -822.3396397716 -5.98E+00
5 Broy./Diag. 0.40E+00 6.4 0.00118475 -820.7287253143 1.61E+00
6 Broy./Diag. 0.40E+00 5.7 0.00023740 -820.3391343119 3.90E-01
7 Broy./Diag. 0.40E+00 5.7 0.00005654 -820.3309442118 8.19E-03
8 Broy./Diag. 0.40E+00 5.5 0.00006621 -820.3342198006 -3.28E-03
9 Broy./Diag. 0.40E+00 5.8 0.00006665 -820.3412439093 -7.02E-03
10 Broy./Diag. 0.40E+00 5.8 0.00006034 -820.3510745712 -9.83E-03
11 Broy./Diag. 0.40E+00 5.8 0.00001343 -820.3616575185 -1.06E-02
12 Broy./Diag. 0.40E+00 5.8 0.00000857 -820.3636829422 -2.03E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999992 0.0000000008
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000459
Total charge density g-space grids: -0.0000000459
Overlap energy of the core charge distribution: 0.00002929510131
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.21426645459007
Hartree energy: 749.22487461910714
Exchange-correlation energy: -252.24999373187262
Dispersion energy: -0.31171812490526
Electronic entropic energy: -0.00000000000270
Fermi energy: -0.09175119815810
Total energy: -820.36368294217243
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.363420374043358
MD| ***************************************************************************
MD| Step number 123
MD| Time [fs] 123.000000
MD| Conserved quantity [hartree] -0.820302293639E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 73.130318 76.481218
MD| Energy drift per atom [K] 0.330288859960E+02 0.348119453536E+02
MD| Potential energy [hartree] -0.820363420374E+03 -0.820386992362E+03
MD| Kinetic energy [hartree] 0.118823771288E+00 0.118282469920E+00
MD| Temperature [K] 179.100404 178.284512
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.3 0.92577313 -815.1363810327 -8.15E+02
2 Broy./Diag. 0.40E+00 5.7 0.03744437 -794.0607629977 2.11E+01
3 Broy./Diag. 0.40E+00 5.6 0.02064703 -816.3600262194 -2.23E+01
4 Broy./Diag. 0.40E+00 5.6 0.00373120 -822.3388013099 -5.98E+00
5 Broy./Diag. 0.40E+00 5.9 0.00117392 -820.7286850483 1.61E+00
6 Broy./Diag. 0.40E+00 5.9 0.00022969 -820.3395409308 3.89E-01
7 Broy./Diag. 0.40E+00 5.8 0.00005614 -820.3313047743 8.24E-03
8 Broy./Diag. 0.40E+00 6.0 0.00006493 -820.3345578387 -3.25E-03
9 Broy./Diag. 0.40E+00 6.1 0.00006550 -820.3415718041 -7.01E-03
10 Broy./Diag. 0.40E+00 6.1 0.00006038 -820.3513909288 -9.82E-03
11 Broy./Diag. 0.40E+00 6.1 0.00001410 -820.3619967497 -1.06E-02
12 Broy./Diag. 0.40E+00 5.6 0.00000788 -820.3640345547 -2.04E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999999 0.0000000001
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000465
Total charge density g-space grids: -0.0000000465
Overlap energy of the core charge distribution: 0.00002919815726
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.20592670571943
Hartree energy: 749.23015414315819
Exchange-correlation energy: -252.24753631811797
Dispersion energy: -0.31146682940324
Electronic entropic energy: -0.00000000001138
Fermi energy: -0.08397052892737
Total energy: -820.36403455468792
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.363767079889953
MD| ***************************************************************************
MD| Step number 124
MD| Time [fs] 124.000000
MD| Conserved quantity [hartree] -0.820302628608E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 75.196935 76.470861
MD| Energy drift per atom [K] 0.322943405168E+02 0.347916420888E+02
MD| Potential energy [hartree] -0.820363767080E+03 -0.820386805061E+03
MD| Kinetic energy [hartree] 0.117773205693E+00 0.118278362951E+00
MD| Temperature [K] 177.516910 178.278322
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.5 0.92589146 -815.1388431325 -8.15E+02
2 Broy./Diag. 0.40E+00 5.6 0.03535497 -794.0764958969 2.11E+01
3 Broy./Diag. 0.40E+00 5.7 0.02054864 -816.3723276852 -2.23E+01
4 Broy./Diag. 0.40E+00 5.5 0.00346807 -822.3387630894 -5.97E+00
5 Broy./Diag. 0.40E+00 6.0 0.00113148 -820.7296573714 1.61E+00
6 Broy./Diag. 0.40E+00 6.5 0.00020518 -820.3429701200 3.87E-01
7 Broy./Diag. 0.40E+00 5.8 0.00005602 -820.3350650284 7.91E-03
8 Broy./Diag. 0.40E+00 5.8 0.00006367 -820.3382958229 -3.23E-03
9 Broy./Diag. 0.40E+00 5.8 0.00006258 -820.3452767208 -6.98E-03
10 Broy./Diag. 0.40E+00 5.7 0.00006070 -820.3551537268 -9.88E-03
11 Broy./Diag. 0.40E+00 5.8 0.00001433 -820.3657147837 -1.06E-02
12 Broy./Diag. 0.40E+00 5.8 0.00000690 -820.3677329107 -2.02E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999997 0.0000000003
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000463
Total charge density g-space grids: -0.0000000463
Overlap energy of the core charge distribution: 0.00002891211925
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.18681596561669
Hartree energy: 749.24104181778921
Exchange-correlation energy: -252.24324453154429
Dispersion energy: -0.31123362052521
Electronic entropic energy: -0.00000000000782
Fermi energy: -0.08408768012245
Total energy: -820.36773291074269
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.367450402823124
MD| ***************************************************************************
MD| Step number 125
MD| Time [fs] 125.000000
MD| Conserved quantity [hartree] -0.820302953863E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 74.353930 76.453926
MD| Energy drift per atom [K] 0.315810952078E+02 0.347659577137E+02
MD| Potential energy [hartree] -0.820367450403E+03 -0.820386650224E+03
MD| Kinetic energy [hartree] 0.120804126884E+00 0.118298569062E+00
MD| Temperature [K] 182.085349 178.308778
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.4 0.92590738 -815.1421554255 -8.15E+02
2 Broy./Diag. 0.40E+00 5.7 0.03209323 -794.0974443529 2.10E+01
3 Broy./Diag. 0.40E+00 5.9 0.02036629 -816.3903272103 -2.23E+01
4 Broy./Diag. 0.40E+00 5.9 0.00306927 -822.3389546557 -5.95E+00
5 Broy./Diag. 0.40E+00 5.9 0.00106507 -820.7311851732 1.61E+00
6 Broy./Diag. 0.40E+00 5.9 0.00017018 -820.3482059608 3.83E-01
7 Broy./Diag. 0.40E+00 5.8 0.00005648 -820.3408730192 7.33E-03
8 Broy./Diag. 0.40E+00 6.0 0.00006494 -820.3440630712 -3.19E-03
9 Broy./Diag. 0.40E+00 6.0 0.00006314 -820.3509868269 -6.92E-03
10 Broy./Diag. 0.40E+00 6.1 0.00006031 -820.3609843753 -1.00E-02
11 Broy./Diag. 0.40E+00 6.1 0.00001406 -820.3714478513 -1.05E-02
12 Broy./Diag. 0.40E+00 5.9 0.00000697 -820.3734323862 -1.98E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999996 0.0000000004
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000462
Total charge density g-space grids: -0.0000000462
Overlap energy of the core charge distribution: 0.00002852584966
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.16208029196355
Hartree energy: 749.25467457546654
Exchange-correlation energy: -252.23805929464277
Dispersion energy: -0.31101503066573
Electronic entropic energy: -0.00000000000585
Fermi energy: -0.08424295747925
Total energy: -820.37343238622498
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.373130226013814
MD| ***************************************************************************
MD| Step number 126
MD| Time [fs] 126.000000
MD| Conserved quantity [hartree] -0.820303318913E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 76.095008 76.451077
MD| Energy drift per atom [K] 0.307805843947E+02 0.347343277667E+02
MD| Potential energy [hartree] -0.820373130226E+03 -0.820386542922E+03
MD| Kinetic energy [hartree] 0.126597727562E+00 0.118364435400E+00
MD| Temperature [K] 190.817913 178.408057
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.7 0.92582281 -815.1452668428 -8.15E+02
2 Broy./Diag. 0.40E+00 5.7 0.03002862 -794.1186293935 2.10E+01
3 Broy./Diag. 0.40E+00 5.5 0.02014533 -816.4089694580 -2.23E+01
4 Broy./Diag. 0.40E+00 5.6 0.00260342 -822.3388658863 -5.93E+00
5 Broy./Diag. 0.40E+00 5.7 0.00100585 -820.7326995529 1.61E+00
6 Broy./Diag. 0.40E+00 6.7 0.00013326 -820.3536179473 3.79E-01
7 Broy./Diag. 0.40E+00 5.8 0.00005708 -820.3469103142 6.71E-03
8 Broy./Diag. 0.40E+00 5.8 0.00006697 -820.3500278533 -3.12E-03
9 Broy./Diag. 0.40E+00 5.5 0.00006445 -820.3568780235 -6.85E-03
10 Broy./Diag. 0.40E+00 5.8 0.00005965 -820.3670335133 -1.02E-02
11 Broy./Diag. 0.40E+00 5.7 0.00001347 -820.3773794420 -1.03E-02
12 Broy./Diag. 0.40E+00 5.7 0.00000707 -820.3793319536 -1.95E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999996 0.0000000004
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000462
Total charge density g-space grids: -0.0000000462
Overlap energy of the core charge distribution: 0.00002815173370
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.13734937476363
Hartree energy: 749.26813775963683
Exchange-correlation energy: -252.23290049124219
Dispersion energy: -0.31080529431892
Electronic entropic energy: -0.00000000000581
Fermi energy: -0.08430758173789
Total energy: -820.37933195362336
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.379012517195520
MD| ***************************************************************************
MD| Step number 127
MD| Time [fs] 127.000000
MD| Conserved quantity [hartree] -0.820303614071E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 74.427991 76.435147
MD| Energy drift per atom [K] 0.301333376281E+02 0.346980994979E+02
MD| Potential energy [hartree] -0.820379012517E+03 -0.820386483628E+03
MD| Kinetic energy [hartree] 0.133561975416E+00 0.118484101069E+00
MD| Temperature [K] 201.314968 178.588426
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.2 0.92576149 -815.1472046380 -8.15E+02
2 Broy./Diag. 0.40E+00 5.5 0.03035339 -794.1354767139 2.10E+01
3 Broy./Diag. 0.40E+00 5.8 0.01993981 -816.4234255613 -2.23E+01
4 Broy./Diag. 0.40E+00 5.8 0.00249398 -822.3383870706 -5.91E+00
5 Broy./Diag. 0.40E+00 5.7 0.00100297 -820.7336707980 1.60E+00
6 Broy./Diag. 0.40E+00 5.9 0.00012882 -820.3576268736 3.76E-01
7 Broy./Diag. 0.40E+00 6.0 0.00005741 -820.3514337900 6.19E-03
8 Broy./Diag. 0.40E+00 5.9 0.00006795 -820.3544589659 -3.03E-03
9 Broy./Diag. 0.40E+00 5.9 0.00006660 -820.3612332895 -6.77E-03
10 Broy./Diag. 0.40E+00 6.0 0.00005883 -820.3715540822 -1.03E-02
11 Broy./Diag. 0.40E+00 6.0 0.00001271 -820.3817899613 -1.02E-02
12 Broy./Diag. 0.40E+00 6.1 0.00000731 -820.3837199723 -1.93E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999997 0.0000000003
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000463
Total charge density g-space grids: -0.0000000463
Overlap energy of the core charge distribution: 0.00002788186259
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.11732403197641
Hartree energy: 749.27914566225945
Exchange-correlation energy: -252.22847647546126
Dispersion energy: -0.31059961873607
Electronic entropic energy: -0.00000000000791
Fermi energy: -0.08421326464881
Total energy: -820.38371997229740
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.383387189992959
MD| ***************************************************************************
MD| Step number 128
MD| Time [fs] 128.000000
MD| Conserved quantity [hartree] -0.820303661699E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 75.373909 76.426857
MD| Energy drift per atom [K] 0.300288970412E+02 0.346616213537E+02
MD| Potential energy [hartree] -0.820383387190E+03 -0.820386459437E+03
MD| Kinetic energy [hartree] 0.138814285208E+00 0.118642930633E+00
MD| Temperature [K] 209.231656 178.827826
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.2 0.92582610 -815.1475681585 -8.15E+02
2 Broy./Diag. 0.40E+00 5.2 0.03014916 -794.1449176358 2.10E+01
3 Broy./Diag. 0.40E+00 6.2 0.01978075 -816.4310712844 -2.23E+01
4 Broy./Diag. 0.40E+00 6.3 0.00255659 -822.3381512928 -5.91E+00
5 Broy./Diag. 0.40E+00 5.7 0.00100259 -820.7341928905 1.60E+00
6 Broy./Diag. 0.40E+00 5.7 0.00013037 -820.3596413661 3.75E-01
7 Broy./Diag. 0.40E+00 5.6 0.00005771 -820.3537545879 5.89E-03
8 Broy./Diag. 0.40E+00 5.7 0.00006811 -820.3566961931 -2.94E-03
9 Broy./Diag. 0.40E+00 5.7 0.00006766 -820.3634082407 -6.71E-03
10 Broy./Diag. 0.40E+00 5.8 0.00005770 -820.3738573655 -1.04E-02
11 Broy./Diag. 0.40E+00 5.7 0.00001217 -820.3840179900 -1.02E-02
12 Broy./Diag. 0.40E+00 5.7 0.00000741 -820.3859342482 -1.92E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999998 0.0000000002
Core density on regular grids: 575.9999999533 -0.0000000467
Total charge density on r-space grids: -0.0000000464
Total charge density g-space grids: -0.0000000464
Overlap energy of the core charge distribution: 0.00002775816442
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.10590366772487
Hartree energy: 749.28528374398002
Exchange-correlation energy: -252.22561375854679
Dispersion energy: -0.31039420531688
Electronic entropic energy: -0.00000000000953
Fermi energy: -0.08427070056009
Total energy: -820.38593424819442
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.385593315144433
MD| ***************************************************************************
MD| Step number 129
MD| Time [fs] 129.000000
MD| Conserved quantity [hartree] -0.820303631539E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 74.222567 76.409769
MD| Energy drift per atom [K] 0.300950328650E+02 0.346262214430E+02
MD| Potential energy [hartree] -0.820385593315E+03 -0.820386452723E+03
MD| Kinetic energy [hartree] 0.140365167194E+00 0.118811320063E+00
MD| Temperature [K] 211.569266 179.081636
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.6 0.92578250 -815.1464020982 -8.15E+02
2 Broy./Diag. 0.40E+00 5.7 0.03181881 -794.1458478478 2.10E+01
3 Broy./Diag. 0.40E+00 5.8 0.01967128 -816.4316646246 -2.23E+01
4 Broy./Diag. 0.40E+00 5.8 0.00248292 -822.3387737451 -5.91E+00
5 Broy./Diag. 0.40E+00 5.7 0.00101979 -820.7346170173 1.60E+00
6 Broy./Diag. 0.40E+00 6.0 0.00012859 -820.3598860202 3.75E-01
7 Broy./Diag. 0.40E+00 5.8 0.00005807 -820.3540643226 5.82E-03
8 Broy./Diag. 0.40E+00 5.8 0.00006742 -820.3569508028 -2.89E-03
9 Broy./Diag. 0.40E+00 5.9 0.00006765 -820.3636336758 -6.68E-03
10 Broy./Diag. 0.40E+00 5.9 0.00005632 -820.3741390527 -1.05E-02
11 Broy./Diag. 0.40E+00 5.8 0.00001244 -820.3842688070 -1.01E-02
12 Broy./Diag. 0.40E+00 6.0 0.00000752 -820.3861808287 -1.91E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999985 0.0000000015
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000451
Total charge density g-space grids: -0.0000000451
Overlap energy of the core charge distribution: 0.00002777784927
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.10491531799312
Hartree energy: 749.28507429762544
Exchange-correlation energy: -252.22486959157095
Dispersion energy: -0.31018717642284
Electronic entropic energy: -0.00000000000288
Fermi energy: -0.09199874726088
Total energy: -820.38618082871926
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.385837815877039
MD| ***************************************************************************
MD| Step number 130
MD| Time [fs] 130.000000
MD| Conserved quantity [hartree] -0.820303809536E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 74.992978 76.398871
MD| Energy drift per atom [K] 0.297047073429E+02 0.345883636422E+02
MD| Potential energy [hartree] -0.820385837816E+03 -0.820386447993E+03
MD| Kinetic energy [hartree] 0.142073965625E+00 0.118990263491E+00
MD| Temperature [K] 214.144900 179.351353
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 5.1 0.92563641 -815.1440081346 -8.15E+02
2 Broy./Diag. 0.40E+00 5.7 0.03325353 -794.1395940433 2.10E+01
3 Broy./Diag. 0.40E+00 5.5 0.01959191 -816.4263084265 -2.23E+01
4 Broy./Diag. 0.40E+00 5.6 0.00261867 -822.3399127144 -5.91E+00
5 Broy./Diag. 0.40E+00 5.5 0.00101426 -820.7348358421 1.61E+00
6 Broy./Diag. 0.40E+00 5.7 0.00012377 -820.3586207203 3.76E-01
7 Broy./Diag. 0.40E+00 5.5 0.00005803 -820.3526325515 5.99E-03
8 Broy./Diag. 0.40E+00 5.7 0.00006596 -820.3555079446 -2.88E-03
9 Broy./Diag. 0.40E+00 5.6 0.00006689 -820.3622033502 -6.70E-03
10 Broy./Diag. 0.40E+00 5.8 0.00005476 -820.3726750646 -1.05E-02
11 Broy./Diag. 0.40E+00 6.1 0.00001265 -820.3828262605 -1.02E-02
12 Broy./Diag. 0.40E+00 6.1 0.00000774 -820.3847395461 -1.91E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999992 0.0000000008
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000459
Total charge density g-space grids: -0.0000000459
Overlap energy of the core charge distribution: 0.00002791232009
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.11252982506483
Hartree energy: 749.27966498792989
Exchange-correlation energy: -252.22584273920580
Dispersion energy: -0.30997807800362
Electronic entropic energy: -0.00000000000213
Fermi energy: -0.09180724315013
Total energy: -820.38473954608730
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.384400312881894
MD| ***************************************************************************
MD| Step number 131
MD| Time [fs] 131.000000
MD| Conserved quantity [hartree] -0.820304065171E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 74.611114 76.385224
MD| Energy drift per atom [K] 0.291441302006E+02 0.345468046083E+02
MD| Potential energy [hartree] -0.820384400313E+03 -0.820386432362E+03
MD| Kinetic energy [hartree] 0.140780234122E+00 0.119156599144E+00
MD| Temperature [K] 212.194887 179.602067
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.5 0.92581498 -815.1407938345 -8.15E+02
2 Broy./Diag. 0.40E+00 5.6 0.03398804 -794.1288013253 2.10E+01
3 Broy./Diag. 0.40E+00 5.7 0.01960134 -816.4170694997 -2.23E+01
4 Broy./Diag. 0.40E+00 5.7 0.00264008 -822.3407505933 -5.92E+00
5 Broy./Diag. 0.40E+00 5.8 0.00101873 -820.7345953249 1.61E+00
6 Broy./Diag. 0.40E+00 6.0 0.00011621 -820.3562322240 3.78E-01
7 Broy./Diag. 0.40E+00 5.8 0.00005757 -820.3498940092 6.34E-03
8 Broy./Diag. 0.40E+00 5.9 0.00006367 -820.3527954796 -2.90E-03
9 Broy./Diag. 0.40E+00 5.9 0.00006556 -820.3595380722 -6.74E-03
10 Broy./Diag. 0.40E+00 5.5 0.00005516 -820.3698966487 -1.04E-02
11 Broy./Diag. 0.40E+00 5.3 0.00001269 -820.3801199910 -1.02E-02
12 Broy./Diag. 0.40E+00 7.0 0.00000785 -820.3820393832 -1.92E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999999 0.0000000001
Core density on regular grids: 575.9999999533 -0.0000000467
Total charge density on r-space grids: -0.0000000466
Total charge density g-space grids: -0.0000000466
Overlap energy of the core charge distribution: 0.00002812098989
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.12498674595270
Hartree energy: 749.27151921692382
Exchange-correlation energy: -252.22766396914000
Dispersion energy: -0.30976804369975
Electronic entropic energy: -0.00000000001200
Fermi energy: -0.08411382319749
Total energy: -820.38203938317588
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.381708104663062
MD| ***************************************************************************
MD| Step number 132
MD| Time [fs] 132.000000
MD| Conserved quantity [hartree] -0.820304150351E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 75.101819 76.375501
MD| Energy drift per atom [K] 0.289573417686E+02 0.345044601928E+02
MD| Potential energy [hartree] -0.820381708105E+03 -0.820386396572E+03
MD| Kinetic energy [hartree] 0.139332722312E+00 0.119309448562E+00
MD| Temperature [K] 210.013085 179.832454
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.2 0.92593679 -815.1372408647 -8.15E+02
2 Broy./Diag. 0.40E+00 5.5 0.03390506 -794.1166583918 2.10E+01
3 Broy./Diag. 0.40E+00 5.6 0.01958224 -816.4068168856 -2.23E+01
4 Broy./Diag. 0.40E+00 5.6 0.00253379 -822.3408856513 -5.93E+00
5 Broy./Diag. 0.40E+00 5.6 0.00105696 -820.7340118186 1.61E+00
6 Broy./Diag. 0.40E+00 5.5 0.00010677 -820.3535013798 3.81E-01
7 Broy./Diag. 0.40E+00 5.9 0.00005685 -820.3467186628 6.78E-03
8 Broy./Diag. 0.40E+00 5.6 0.00006294 -820.3496611548 -2.94E-03
9 Broy./Diag. 0.40E+00 5.9 0.00006388 -820.3564644258 -6.80E-03
10 Broy./Diag. 0.40E+00 6.0 0.00005576 -820.3666603557 -1.02E-02
11 Broy./Diag. 0.40E+00 6.0 0.00001269 -820.3769926557 -1.03E-02
12 Broy./Diag. 0.40E+00 6.0 0.00000794 -820.3789286007 -1.94E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999997 0.0000000003
Core density on regular grids: 575.9999999533 -0.0000000467
Total charge density on r-space grids: -0.0000000464
Total charge density g-space grids: -0.0000000464
Overlap energy of the core charge distribution: 0.00002835457886
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.13848241573089
Hartree energy: 749.26286934333166
Exchange-correlation energy: -252.22960683275016
Dispersion energy: -0.30956042740481
Electronic entropic energy: -0.00000000000850
Fermi energy: -0.08420477112552
Total energy: -820.37892860071258
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.378603841609333
MD| ***************************************************************************
MD| Step number 133
MD| Time [fs] 133.000000
MD| Conserved quantity [hartree] -0.820304095928E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 74.021668 76.357803
MD| Energy drift per atom [K] 0.290766837635E+02 0.344636498438E+02
MD| Potential energy [hartree] -0.820378603842E+03 -0.820386337980E+03
MD| Kinetic energy [hartree] 0.137539605273E+00 0.119446517410E+00
MD| Temperature [K] 207.310360 180.039055
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.3 0.92592490 -815.1337460428 -8.15E+02
2 Broy./Diag. 0.40E+00 5.6 0.03297266 -794.1061543407 2.10E+01
3 Broy./Diag. 0.40E+00 5.9 0.01953473 -816.3982407505 -2.23E+01
4 Broy./Diag. 0.40E+00 5.9 0.00231875 -822.3405494145 -5.94E+00
5 Broy./Diag. 0.40E+00 5.7 0.00107621 -820.7334004442 1.61E+00
6 Broy./Diag. 0.40E+00 5.9 0.00009568 -820.3512127204 3.82E-01
7 Broy./Diag. 0.40E+00 5.8 0.00005602 -820.3440083792 7.20E-03
8 Broy./Diag. 0.40E+00 5.6 0.00006275 -820.3469834688 -2.98E-03
9 Broy./Diag. 0.40E+00 5.3 0.00006180 -820.3538412212 -6.86E-03
10 Broy./Diag. 0.40E+00 7.0 0.00005652 -820.3638692563 -1.00E-02
11 Broy./Diag. 0.40E+00 5.7 0.00001342 -820.3743201397 -1.05E-02
12 Broy./Diag. 0.40E+00 5.7 0.00000784 -820.3762758012 -1.96E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999996 0.0000000004
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000462
Total charge density g-space grids: -0.0000000462
Overlap energy of the core charge distribution: 0.00002856570990
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.14965926239597
Hartree energy: 749.25563068869508
Exchange-correlation energy: -252.23109565703010
Dispersion energy: -0.30935720675758
Electronic entropic energy: -0.00000000000709
Fermi energy: -0.08405152954848
Total energy: -820.37627580118419
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.375953374368805
MD| ***************************************************************************
MD| Step number 134
MD| Time [fs] 134.000000
MD| Conserved quantity [hartree] -0.820304090510E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 74.686905 76.345334
MD| Energy drift per atom [K] 0.290885643406E+02 0.344235372654E+02
MD| Potential energy [hartree] -0.820375953374E+03 -0.820386260483E+03
MD| Kinetic energy [hartree] 0.135670962908E+00 0.119567595361E+00
MD| Temperature [K] 204.493797 180.221553
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.1 0.92577884 -815.1307123618 -8.15E+02
2 Broy./Diag. 0.40E+00 5.5 0.03321958 -794.1001599992 2.10E+01
3 Broy./Diag. 0.40E+00 5.6 0.01944776 -816.3934874555 -2.23E+01
4 Broy./Diag. 0.40E+00 5.6 0.00240835 -822.3403232625 -5.95E+00
5 Broy./Diag. 0.40E+00 5.5 0.00107177 -820.7330820646 1.61E+00
6 Broy./Diag. 0.40E+00 5.6 0.00009516 -820.3499723634 3.83E-01
7 Broy./Diag. 0.40E+00 5.8 0.00005545 -820.3425002511 7.47E-03
8 Broy./Diag. 0.40E+00 6.2 0.00006226 -820.3454894502 -2.99E-03
9 Broy./Diag. 0.40E+00 5.9 0.00005951 -820.3523819337 -6.89E-03
10 Broy./Diag. 0.40E+00 6.0 0.00005677 -820.3622844301 -9.90E-03
11 Broy./Diag. 0.40E+00 5.8 0.00001407 -820.3728255007 -1.05E-02
12 Broy./Diag. 0.40E+00 5.8 0.00000749 -820.3747921354 -1.97E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999996 0.0000000004
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000461
Total charge density g-space grids: -0.0000000461
Overlap energy of the core charge distribution: 0.00002870766482
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.15512259351090
Hartree energy: 749.25186670822222
Exchange-correlation energy: -252.23150534710695
Dispersion energy: -0.30916334348585
Electronic entropic energy: -0.00000000000520
Fermi energy: -0.08403911081895
Total energy: -820.37479213539052
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.374465702390353
MD| ***************************************************************************
MD| Step number 135
MD| Time [fs] 135.000000
MD| Conserved quantity [hartree] -0.820304228722E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 73.877690 76.327055
MD| Energy drift per atom [K] 0.287854839502E+02 0.343817739075E+02
MD| Potential energy [hartree] -0.820374465702E+03 -0.820386173114E+03
MD| Kinetic energy [hartree] 0.133473863764E+00 0.119670604757E+00
MD| Temperature [K] 201.182159 180.376817
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.7 0.92579239 -815.1283115898 -8.15E+02
2 Broy./Diag. 0.40E+00 5.8 0.03419533 -794.1004611396 2.10E+01
3 Broy./Diag. 0.40E+00 5.7 0.01944711 -816.3932477774 -2.23E+01
4 Broy./Diag. 0.40E+00 6.1 0.00252189 -822.3409184424 -5.95E+00
5 Broy./Diag. 0.40E+00 5.9 0.00104671 -820.7332437104 1.61E+00
6 Broy./Diag. 0.40E+00 5.9 0.00010397 -820.3499343660 3.83E-01
7 Broy./Diag. 0.40E+00 5.1 0.00005650 -820.3424405754 7.49E-03
8 Broy./Diag. 0.40E+00 6.7 0.00006148 -820.3454216262 -2.98E-03
9 Broy./Diag. 0.40E+00 6.2 0.00005732 -820.3523248893 -6.90E-03
10 Broy./Diag. 0.40E+00 5.8 0.00005598 -820.3621647488 -9.84E-03
11 Broy./Diag. 0.40E+00 5.8 0.00001437 -820.3727454391 -1.06E-02
12 Broy./Diag. 0.40E+00 5.6 0.00000690 -820.3747113990 -1.97E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999995 0.0000000005
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000461
Total charge density g-space grids: -0.0000000461
Overlap energy of the core charge distribution: 0.00002875196394
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.15224952650669
Hartree energy: 749.25335132258010
Exchange-correlation energy: -252.23022130048315
Dispersion energy: -0.30897824539136
Electronic entropic energy: -0.00000000000469
Fermi energy: -0.08394970573177
Total energy: -820.37471139901891
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.374372065414377
MD| ***************************************************************************
MD| Step number 136
MD| Time [fs] 136.000000
MD| Conserved quantity [hartree] -0.820304392500E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 75.608708 76.321773
MD| Energy drift per atom [K] 0.284263381339E+02 0.343379839386E+02
MD| Potential energy [hartree] -0.820374372065E+03 -0.820386086342E+03
MD| Kinetic energy [hartree] 0.132207086123E+00 0.119762784767E+00
MD| Temperature [K] 199.272774 180.515757
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.3 0.92593314 -815.1265685909 -8.15E+02
2 Broy./Diag. 0.40E+00 5.4 0.03412032 -794.1076778902 2.10E+01
3 Broy./Diag. 0.40E+00 5.6 0.01950809 -816.3968776905 -2.23E+01
4 Broy./Diag. 0.40E+00 5.6 0.00249590 -822.3428098128 -5.95E+00
5 Broy./Diag. 0.40E+00 6.0 0.00100868 -820.7339258381 1.61E+00
6 Broy./Diag. 0.40E+00 5.8 0.00010093 -820.3508838403 3.83E-01
7 Broy./Diag. 0.40E+00 5.7 0.00005873 -820.3436438987 7.24E-03
8 Broy./Diag. 0.40E+00 5.8 0.00006058 -820.3465974372 -2.95E-03
9 Broy./Diag. 0.40E+00 6.0 0.00005739 -820.3534900342 -6.89E-03
10 Broy./Diag. 0.40E+00 5.9 0.00005457 -820.3633287982 -9.84E-03
11 Broy./Diag. 0.40E+00 6.0 0.00001437 -820.3738928925 -1.06E-02
12 Broy./Diag. 0.40E+00 5.6 0.00000657 -820.3758449180 -1.95E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999996 0.0000000004
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000462
Total charge density g-space grids: -0.0000000462
Overlap energy of the core charge distribution: 0.00002869490240
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.13994625848932
Hartree energy: 749.26100333382476
Exchange-correlation energy: -252.22687999749388
Dispersion energy: -0.30880175357212
Electronic entropic energy: -0.00000000000565
Fermi energy: -0.08376653685470
Total energy: -820.37584491804580
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.375487215904286
MD| ***************************************************************************
MD| Step number 137
MD| Time [fs] 137.000000
MD| Conserved quantity [hartree] -0.820304389667E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 74.343200 76.307331
MD| Energy drift per atom [K] 0.284325496776E+02 0.342948785790E+02
MD| Potential energy [hartree] -0.820375487216E+03 -0.820386008976E+03
MD| Kinetic energy [hartree] 0.132240900391E+00 0.119853865903E+00
MD| Temperature [K] 199.323741 180.653042
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.6 0.92594634 -815.1253753444 -8.15E+02
2 Broy./Diag. 0.40E+00 5.8 0.03301204 -794.1208028224 2.10E+01
3 Broy./Diag. 0.40E+00 5.7 0.01952048 -816.4034176957 -2.23E+01
4 Broy./Diag. 0.40E+00 5.7 0.00232580 -822.3462690561 -5.94E+00
5 Broy./Diag. 0.40E+00 5.8 0.00099477 -820.7353596342 1.61E+00
6 Broy./Diag. 0.40E+00 5.9 0.00008632 -820.3527755286 3.83E-01
7 Broy./Diag. 0.40E+00 6.7 0.00006128 -820.3460188010 6.76E-03
8 Broy./Diag. 0.40E+00 5.6 0.00005952 -820.3489257788 -2.91E-03
9 Broy./Diag. 0.40E+00 5.6 0.00005810 -820.3557937409 -6.87E-03
10 Broy./Diag. 0.40E+00 5.8 0.00005406 -820.3656828468 -9.89E-03
11 Broy./Diag. 0.40E+00 5.8 0.00001439 -820.3761733349 -1.05E-02
12 Broy./Diag. 0.40E+00 5.9 0.00000671 -820.3781043146 -1.93E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999997 0.0000000003
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000463
Total charge density g-space grids: -0.0000000463
Overlap energy of the core charge distribution: 0.00002855620043
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.11963187701804
Hartree energy: 749.27383902803933
Exchange-correlation energy: -252.22182927009723
Dispersion energy: -0.30863305157687
Electronic entropic energy: -0.00000000000790
Fermi energy: -0.08357882830722
Total energy: -820.37810431461469
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.377722243831727
MD| ***************************************************************************
MD| Step number 138
MD| Time [fs] 138.000000
MD| Conserved quantity [hartree] -0.820304311950E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 74.896439 76.297107
MD| Energy drift per atom [K] 0.286029749221E+02 0.342536329003E+02
MD| Potential energy [hartree] -0.820377722244E+03 -0.820385948927E+03
MD| Kinetic energy [hartree] 0.134732210566E+00 0.119961679995E+00
MD| Temperature [K] 203.078837 180.815548
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.4 0.92597168 -815.1245118535 -8.15E+02
2 Broy./Diag. 0.40E+00 5.5 0.03090424 -794.1377007271 2.10E+01
3 Broy./Diag. 0.40E+00 5.6 0.01949044 -816.4117695037 -2.23E+01
4 Broy./Diag. 0.40E+00 5.6 0.00203869 -822.3510786255 -5.94E+00
5 Broy./Diag. 0.40E+00 5.9 0.00100327 -820.7377435461 1.61E+00
6 Broy./Diag. 0.40E+00 5.8 0.00008796 -820.3555773097 3.82E-01
7 Broy./Diag. 0.40E+00 5.7 0.00006399 -820.3494087746 6.17E-03
8 Broy./Diag. 0.40E+00 5.9 0.00005822 -820.3522484160 -2.84E-03
9 Broy./Diag. 0.40E+00 5.7 0.00005963 -820.3590852854 -6.84E-03
10 Broy./Diag. 0.40E+00 6.0 0.00005376 -820.3690634868 -9.98E-03
11 Broy./Diag. 0.40E+00 6.0 0.00001544 -820.3794390775 -1.04E-02
12 Broy./Diag. 0.40E+00 6.0 0.00000649 -820.3813404272 -1.90E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999998 0.0000000002
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000464
Total charge density g-space grids: -0.0000000464
Overlap energy of the core charge distribution: 0.00002836874040
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.09430641593201
Hartree energy: 749.28976266050722
Exchange-correlation energy: -252.21582633132905
Dispersion energy: -0.30847008682946
Electronic entropic energy: -0.00000000001074
Fermi energy: -0.08346567747061
Total energy: -820.38134042718002
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.380933711731927
MD| ***************************************************************************
MD| Step number 139
MD| Time [fs] 139.000000
MD| Conserved quantity [hartree] -0.820304380176E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 74.877183 76.286891
MD| Energy drift per atom [K] 0.284533616353E+02 0.342119043301E+02
MD| Potential energy [hartree] -0.820380933712E+03 -0.820385912846E+03
MD| Kinetic energy [hartree] 0.136640218982E+00 0.120081669484E+00
MD| Temperature [K] 205.954735 180.996405
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.3 0.92586792 -815.1236261355 -8.15E+02
2 Broy./Diag. 0.40E+00 5.6 0.03358039 -794.1557516197 2.10E+01
3 Broy./Diag. 0.40E+00 5.5 0.01942651 -816.4204648114 -2.23E+01
4 Broy./Diag. 0.40E+00 5.2 0.00192077 -822.3561108155 -5.94E+00
5 Broy./Diag. 0.40E+00 6.6 0.00099921 -820.7406866030 1.62E+00
6 Broy./Diag. 0.40E+00 5.9 0.00009142 -820.3588213481 3.82E-01
7 Broy./Diag. 0.40E+00 5.8 0.00006663 -820.3531797277 5.64E-03
8 Broy./Diag. 0.40E+00 5.8 0.00005623 -820.3559321878 -2.75E-03
9 Broy./Diag. 0.40E+00 5.8 0.00006014 -820.3627389466 -6.81E-03
10 Broy./Diag. 0.40E+00 5.6 0.00005435 -820.3728145867 -1.01E-02
11 Broy./Diag. 0.40E+00 5.8 0.00001627 -820.3830745029 -1.03E-02
12 Broy./Diag. 0.40E+00 6.0 0.00000595 -820.3849499813 -1.88E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000459
Total charge density g-space grids: -0.0000000459
Overlap energy of the core charge distribution: 0.00002816535004
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.06706573600911
Hartree energy: 749.30689693190402
Exchange-correlation energy: -252.20948798249754
Dispersion energy: -0.30831137791637
Electronic entropic energy: -0.00000000000026
Fermi energy: -0.09130618411891
Total energy: -820.38494998134138
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.384520869757694
MD| ***************************************************************************
MD| Step number 140
MD| Time [fs] 140.000000
MD| Conserved quantity [hartree] -0.820304566609E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 74.352241 76.273073
MD| Energy drift per atom [K] 0.280445369037E+02 0.341678517056E+02
MD| Potential energy [hartree] -0.820384520870E+03 -0.820385902904E+03
MD| Kinetic energy [hartree] 0.141132698754E+00 0.120232033978E+00
MD| Temperature [K] 212.726149 181.223046
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 3.9 0.92564139 -815.1223656999 -8.15E+02
2 Broy./Diag. 0.40E+00 5.6 0.03573478 -794.1723414247 2.10E+01
3 Broy./Diag. 0.40E+00 5.8 0.01943469 -816.4283166793 -2.23E+01
4 Broy./Diag. 0.40E+00 5.7 0.00216227 -822.3595742085 -5.93E+00
5 Broy./Diag. 0.40E+00 5.9 0.00102094 -820.7433042017 1.62E+00
6 Broy./Diag. 0.40E+00 5.8 0.00009216 -820.3618319890 3.81E-01
7 Broy./Diag. 0.40E+00 5.8 0.00006877 -820.3565080278 5.32E-03
8 Broy./Diag. 0.40E+00 5.9 0.00005324 -820.3591664680 -2.66E-03
9 Broy./Diag. 0.40E+00 6.0 0.00006061 -820.3659513440 -6.78E-03
10 Broy./Diag. 0.40E+00 5.9 0.00005486 -820.3760870805 -1.01E-02
11 Broy./Diag. 0.40E+00 6.0 0.00001654 -820.3862880517 -1.02E-02
12 Broy./Diag. 0.40E+00 5.9 0.00000620 -820.3881417754 -1.85E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000460
Total charge density g-space grids: -0.0000000460
Overlap energy of the core charge distribution: 0.00002797219592
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.04090570810695
Hartree energy: 749.32353982168217
Exchange-correlation energy: -252.20331771325198
Dispersion energy: -0.30815610991322
Electronic entropic energy: -0.00000000000026
Fermi energy: -0.09136926069611
Total energy: -820.38814177537074
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.387703635257367
MD| ***************************************************************************
MD| Step number 141
MD| Time [fs] 141.000000
MD| Conserved quantity [hartree] -0.820304695298E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 74.622289 76.261365
MD| Energy drift per atom [K] 0.277623379032E+02 0.341224225297E+02
MD| Potential energy [hartree] -0.820387703635E+03 -0.820385915675E+03
MD| Kinetic energy [hartree] 0.144552702634E+00 0.120404520990E+00
MD| Temperature [K] 217.881044 181.483032
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.3 0.92567870 -815.1203766944 -8.15E+02
2 Broy./Diag. 0.40E+00 5.6 0.03674417 -794.1853127387 2.09E+01
3 Broy./Diag. 0.40E+00 6.5 0.01940849 -816.4344504799 -2.22E+01
4 Broy./Diag. 0.40E+00 5.7 0.00237821 -822.3602387240 -5.93E+00
5 Broy./Diag. 0.40E+00 5.5 0.00105212 -820.7447595425 1.62E+00
6 Broy./Diag. 0.40E+00 5.5 0.00009006 -820.3639994245 3.81E-01
7 Broy./Diag. 0.40E+00 5.6 0.00007008 -820.3587228246 5.28E-03
8 Broy./Diag. 0.40E+00 5.6 0.00005041 -820.3613127873 -2.59E-03
9 Broy./Diag. 0.40E+00 5.7 0.00006683 -820.3680830094 -6.77E-03
10 Broy./Diag. 0.40E+00 5.6 0.00005497 -820.3782157893 -1.01E-02
11 Broy./Diag. 0.40E+00 5.8 0.00001614 -820.3884344687 -1.02E-02
12 Broy./Diag. 0.40E+00 5.7 0.00000771 -820.3902750126 -1.84E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999532 -0.0000000468
Total charge density on r-space grids: -0.0000000461
Total charge density g-space grids: -0.0000000461
Overlap energy of the core charge distribution: 0.00002781706212
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.01870825080744
Hartree energy: 749.33797055561138
Exchange-correlation energy: -252.19783794915418
Dispersion energy: -0.30800223274599
Electronic entropic energy: -0.00000000000026
Fermi energy: -0.09138592397448
Total energy: -820.39027501261000
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.389844081354454
MD| ***************************************************************************
MD| Step number 142
MD| Time [fs] 142.000000
MD| Conserved quantity [hartree] -0.820304689537E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 73.630446 76.242837
MD| Energy drift per atom [K] 0.277749701993E+02 0.340777221612E+02
MD| Potential energy [hartree] -0.820389844081E+03 -0.820385943340E+03
MD| Kinetic energy [hartree] 0.148013086900E+00 0.120598947511E+00
MD| Temperature [K] 223.096804 181.776087
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.4 0.92562036 -815.1173474050 -8.15E+02
2 Broy./Diag. 0.40E+00 5.5 0.03652821 -794.1928004525 2.09E+01
3 Broy./Diag. 0.40E+00 6.0 0.01933119 -816.4380240183 -2.22E+01
4 Broy./Diag. 0.40E+00 6.2 0.00244699 -822.3576439274 -5.92E+00
5 Broy./Diag. 0.40E+00 5.8 0.00107992 -820.7444392714 1.61E+00
6 Broy./Diag. 0.40E+00 6.1 0.00008645 -820.3647976903 3.80E-01
7 Broy./Diag. 0.40E+00 5.8 0.00007035 -820.3593273099 5.47E-03
8 Broy./Diag. 0.40E+00 6.1 0.00005298 -820.3619061774 -2.58E-03
9 Broy./Diag. 0.40E+00 5.9 0.00006934 -820.3686829534 -6.78E-03
10 Broy./Diag. 0.40E+00 6.0 0.00005525 -820.3787495609 -1.01E-02
11 Broy./Diag. 0.40E+00 6.0 0.00001530 -820.3890411172 -1.03E-02
12 Broy./Diag. 0.40E+00 5.5 0.00000829 -820.3908643870 -1.82E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999532 -0.0000000468
Total charge density on r-space grids: -0.0000000461
Total charge density g-space grids: -0.0000000461
Overlap energy of the core charge distribution: 0.00002773634302
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.00288100784030
Hartree energy: 749.34875363620404
Exchange-correlation energy: -252.19353653287300
Dispersion energy: -0.30784878036401
Electronic entropic energy: -0.00000000000024
Fermi energy: -0.09136588318995
Total energy: -820.39086438704032
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.390453963771733
MD| ***************************************************************************
MD| Step number 143
MD| Time [fs] 143.000000
MD| Conserved quantity [hartree] -0.820304601393E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 75.664853 76.238795
MD| Energy drift per atom [K] 0.279682598597E+02 0.340349986486E+02
MD| Potential energy [hartree] -0.820390453964E+03 -0.820385974882E+03
MD| Kinetic energy [hartree] 0.147254351635E+00 0.120785348938E+00
MD| Temperature [K] 221.953179 182.057046
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 5.1 0.92568325 -815.1132496392 -8.15E+02
2 Broy./Diag. 0.40E+00 6.0 0.03511556 -794.1943110874 2.09E+01
3 Broy./Diag. 0.40E+00 4.9 0.01920189 -816.4385979548 -2.22E+01
4 Broy./Diag. 0.40E+00 6.2 0.00235423 -822.3525157280 -5.91E+00
5 Broy./Diag. 0.40E+00 5.7 0.00108433 -820.7423279912 1.61E+00
6 Broy./Diag. 0.40E+00 5.6 0.00007925 -820.3640073714 3.78E-01
7 Broy./Diag. 0.40E+00 5.8 0.00006966 -820.3581914573 5.82E-03
8 Broy./Diag. 0.40E+00 5.8 0.00005569 -820.3608249084 -2.63E-03
9 Broy./Diag. 0.40E+00 5.9 0.00006861 -820.3676333831 -6.81E-03
10 Broy./Diag. 0.40E+00 5.9 0.00005494 -820.3776011863 -9.97E-03
11 Broy./Diag. 0.40E+00 5.5 0.00001547 -820.3879769843 -1.04E-02
12 Broy./Diag. 0.40E+00 5.6 0.00000790 -820.3897744802 -1.80E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999533 -0.0000000467
Total charge density on r-space grids: -0.0000000460
Total charge density g-space grids: -0.0000000460
Overlap energy of the core charge distribution: 0.00002775539184
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 602.99432639472411
Hartree energy: 749.35534003616408
Exchange-correlation energy: -252.19063214889599
Dispersion energy: -0.30769506335018
Electronic entropic energy: -0.00000000000027
Fermi energy: -0.09149121320451
Total energy: -820.38977448015680
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.389387252728170
MD| ***************************************************************************
MD| Step number 144
MD| Time [fs] 144.000000
MD| Conserved quantity [hartree] -0.820304542931E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 74.323396 76.225494
MD| Energy drift per atom [K] 0.280964612286E+02 0.339937588054E+02
MD| Potential energy [hartree] -0.820389387253E+03 -0.820385998579E+03
MD| Kinetic energy [hartree] 0.146683467162E+00 0.120965196981E+00
MD| Temperature [K] 221.092698 182.328126
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.3 0.92583765 -815.1083905947 -8.15E+02
2 Broy./Diag. 0.40E+00 5.5 0.03260684 -794.1908673020 2.09E+01
3 Broy./Diag. 0.40E+00 5.6 0.01903243 -816.4362304688 -2.22E+01
4 Broy./Diag. 0.40E+00 5.8 0.00210663 -822.3466999716 -5.91E+00
5 Broy./Diag. 0.40E+00 5.6 0.00106689 -820.7391129456 1.61E+00
6 Broy./Diag. 0.40E+00 5.8 0.00008001 -820.3617917017 3.77E-01
7 Broy./Diag. 0.40E+00 5.5 0.00006829 -820.3555757992 6.22E-03
8 Broy./Diag. 0.40E+00 5.8 0.00005764 -820.3583051788 -2.73E-03
9 Broy./Diag. 0.40E+00 5.7 0.00006500 -820.3651532665 -6.85E-03
10 Broy./Diag. 0.40E+00 5.8 0.00005417 -820.3750280375 -9.87E-03
11 Broy./Diag. 0.40E+00 6.0 0.00001544 -820.3854657386 -1.04E-02
12 Broy./Diag. 0.40E+00 5.5 0.00000696 -820.3872408490 -1.78E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000459
Total charge density g-space grids: -0.0000000459
Overlap energy of the core charge distribution: 0.00002786716450
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 602.99214425438504
Hartree energy: 749.35825217396643
Exchange-correlation energy: -252.18898383608450
Dispersion energy: -0.30753985425293
Electronic entropic energy: -0.00000000000030
Fermi energy: -0.09160137578662
Total energy: -820.38724084901219
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.386874090860488
MD| ***************************************************************************
MD| Step number 145
MD| Time [fs] 145.000000
MD| Conserved quantity [hartree] -0.820304595366E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 73.069581 76.203729
MD| Energy drift per atom [K] 0.279814771056E+02 0.339522947937E+02
MD| Potential energy [hartree] -0.820386874091E+03 -0.820386004617E+03
MD| Kinetic energy [hartree] 0.143126086066E+00 0.121118030699E+00
MD| Temperature [K] 215.730737 182.558489
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 3.9 0.92593782 -815.1033600801 -8.15E+02
2 Broy./Diag. 0.40E+00 5.9 0.02914968 -794.1848375552 2.09E+01
3 Broy./Diag. 0.40E+00 5.6 0.01905349 -816.4314243250 -2.22E+01
4 Broy./Diag. 0.40E+00 5.7 0.00202124 -822.3419634718 -5.91E+00
5 Broy./Diag. 0.40E+00 5.6 0.00103501 -820.7356051064 1.61E+00
6 Broy./Diag. 0.40E+00 5.6 0.00008453 -820.3584700539 3.77E-01
7 Broy./Diag. 0.40E+00 5.6 0.00006657 -820.3518791562 6.59E-03
8 Broy./Diag. 0.40E+00 5.8 0.00005865 -820.3546924869 -2.81E-03
9 Broy./Diag. 0.40E+00 5.7 0.00005964 -820.3615706608 -6.88E-03
10 Broy./Diag. 0.40E+00 5.8 0.00005375 -820.3713726892 -9.80E-03
11 Broy./Diag. 0.40E+00 5.8 0.00001513 -820.3818534478 -1.05E-02
12 Broy./Diag. 0.40E+00 5.6 0.00000625 -820.3836333457 -1.78E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999535 -0.0000000465
Total charge density on r-space grids: -0.0000000458
Total charge density g-space grids: -0.0000000458
Overlap energy of the core charge distribution: 0.00002802719697
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 602.99355608148142
Hartree energy: 749.35929331914303
Exchange-correlation energy: -252.18798752147532
Dispersion energy: -0.30738179781518
Electronic entropic energy: -0.00000000000031
Fermi energy: -0.09162869995736
Total energy: -820.38363334565997
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.383283907919008
MD| ***************************************************************************
MD| Step number 146
MD| Time [fs] 146.000000
MD| Conserved quantity [hartree] -0.820304643658E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 73.345144 76.184150
MD| Energy drift per atom [K] 0.278755785487E+02 0.339106734495E+02
MD| Potential energy [hartree] -0.820383283908E+03 -0.820385985982E+03
MD| Kinetic energy [hartree] 0.139298898551E+00 0.121242557191E+00
MD| Temperature [K] 209.962103 182.746185
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.3 0.92592854 -815.0989120530 -8.15E+02
2 Broy./Diag. 0.40E+00 5.4 0.02779470 -794.1790512070 2.09E+01
3 Broy./Diag. 0.40E+00 5.6 0.01915848 -816.4253244211 -2.22E+01
4 Broy./Diag. 0.40E+00 5.7 0.00198258 -822.3391978753 -5.91E+00
5 Broy./Diag. 0.40E+00 5.7 0.00102157 -820.7324859769 1.61E+00
6 Broy./Diag. 0.40E+00 5.7 0.00008963 -820.3546179226 3.78E-01
7 Broy./Diag. 0.40E+00 5.7 0.00006486 -820.3477398677 6.88E-03
8 Broy./Diag. 0.40E+00 5.8 0.00005996 -820.3505859174 -2.85E-03
9 Broy./Diag. 0.40E+00 5.9 0.00005806 -820.3574788218 -6.89E-03
10 Broy./Diag. 0.40E+00 6.0 0.00005608 -820.3672314404 -9.75E-03
11 Broy./Diag. 0.40E+00 6.1 0.00001500 -820.3777439231 -1.05E-02
12 Broy./Diag. 0.40E+00 5.9 0.00000669 -820.3795578557 -1.81E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999535 -0.0000000465
Total charge density on r-space grids: -0.0000000458
Total charge density g-space grids: -0.0000000458
Overlap energy of the core charge distribution: 0.00002817095343
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 602.99525011265746
Hartree energy: 749.36049505567712
Exchange-correlation energy: -252.18696973640772
Dispersion energy: -0.30722000438270
Electronic entropic energy: -0.00000000000037
Fermi energy: -0.09172900896958
Total energy: -820.37955785569329
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.379227033814686
MD| ***************************************************************************
MD| Step number 147
MD| Time [fs] 147.000000
MD| Conserved quantity [hartree] -0.820304566972E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 73.820839 76.168073
MD| Energy drift per atom [K] 0.280437404471E+02 0.338707623406E+02
MD| Potential energy [hartree] -0.820379227034E+03 -0.820385940003E+03
MD| Kinetic energy [hartree] 0.134409889726E+00 0.121332130882E+00
MD| Temperature [K] 202.593010 182.881198
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.5 0.92586236 -815.0957072530 -8.15E+02
2 Broy./Diag. 0.40E+00 5.9 0.02732789 -794.1756357549 2.09E+01
3 Broy./Diag. 0.40E+00 5.9 0.01922166 -816.4192769438 -2.22E+01
4 Broy./Diag. 0.40E+00 5.9 0.00213094 -822.3384687690 -5.92E+00
5 Broy./Diag. 0.40E+00 6.0 0.00104562 -820.7302710324 1.61E+00
6 Broy./Diag. 0.40E+00 5.8 0.00009234 -820.3510020163 3.79E-01
7 Broy./Diag. 0.40E+00 6.0 0.00006337 -820.3439735567 7.03E-03
8 Broy./Diag. 0.40E+00 5.8 0.00006199 -820.3468043312 -2.83E-03
9 Broy./Diag. 0.40E+00 5.9 0.00006110 -820.3536895869 -6.89E-03
10 Broy./Diag. 0.40E+00 5.8 0.00005836 -820.3634401215 -9.75E-03
11 Broy./Diag. 0.40E+00 5.7 0.00001507 -820.3739488505 -1.05E-02
12 Broy./Diag. 0.40E+00 5.5 0.00000700 -820.3758167116 -1.87E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000459
Total charge density g-space grids: -0.0000000459
Overlap energy of the core charge distribution: 0.00002824947005
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 602.99513106297047
Hartree energy: 749.36284749877677
Exchange-correlation energy: -252.18562894030060
Dispersion energy: -0.30705312828381
Electronic entropic energy: -0.00000000000038
Fermi energy: -0.09169375970171
Total energy: -820.37581671155806
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.375498848464304
MD| ***************************************************************************
MD| Step number 148
MD| Time [fs] 148.000000
MD| Conserved quantity [hartree] -0.820304431954E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 75.041107 76.160458
MD| Energy drift per atom [K] 0.283398191887E+02 0.338333911031E+02
MD| Potential energy [hartree] -0.820375498848E+03 -0.820385869455E+03
MD| Kinetic energy [hartree] 0.131715330891E+00 0.121402287639E+00
MD| Temperature [K] 198.531562 182.986943
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.8 0.92599747 -815.0941255117 -8.15E+02
2 Broy./Diag. 0.40E+00 5.6 0.02734162 -794.1756988287 2.09E+01
3 Broy./Diag. 0.40E+00 5.6 0.01928934 -816.4143630393 -2.22E+01
4 Broy./Diag. 0.40E+00 5.6 0.00219400 -822.3391518197 -5.92E+00
5 Broy./Diag. 0.40E+00 5.6 0.00105048 -820.7292302741 1.61E+00
6 Broy./Diag. 0.40E+00 5.5 0.00009330 -820.3482966939 3.81E-01
7 Broy./Diag. 0.40E+00 5.6 0.00006217 -820.3412425925 7.05E-03
8 Broy./Diag. 0.40E+00 5.6 0.00006376 -820.3440323699 -2.79E-03
9 Broy./Diag. 0.40E+00 5.6 0.00006345 -820.3508850354 -6.85E-03
10 Broy./Diag. 0.40E+00 5.8 0.00005988 -820.3606844670 -9.80E-03
11 Broy./Diag. 0.40E+00 5.9 0.00001533 -820.3711530269 -1.05E-02
12 Broy./Diag. 0.40E+00 6.0 0.00000719 -820.3730683518 -1.92E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000459
Total charge density g-space grids: -0.0000000459
Overlap energy of the core charge distribution: 0.00002825060736
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 602.99244158891372
Hartree energy: 749.36644468180270
Exchange-correlation energy: -252.18395959942882
Dispersion energy: -0.30688181945493
Electronic entropic energy: -0.00000000000042
Fermi energy: -0.09169977755098
Total energy: -820.37306835175104
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.372757147330844
MD| ***************************************************************************
MD| Step number 149
MD| Time [fs] 149.000000
MD| Conserved quantity [hartree] -0.820304346366E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 74.030119 76.146161
MD| Energy drift per atom [K] 0.285275035067E+02 0.337977811193E+02
MD| Potential energy [hartree] -0.820372757147E+03 -0.820385781453E+03
MD| Kinetic energy [hartree] 0.128256669081E+00 0.121448290199E+00
MD| Temperature [K] 193.318399 183.056282
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.3 0.92619805 -815.0941794582 -8.15E+02
2 Broy./Diag. 0.40E+00 5.7 0.02765803 -794.1790406243 2.09E+01
3 Broy./Diag. 0.40E+00 5.8 0.01945350 -816.4110070400 -2.22E+01
4 Broy./Diag. 0.40E+00 5.8 0.00223053 -822.3405936506 -5.93E+00
5 Broy./Diag. 0.40E+00 5.6 0.00103960 -820.7293898406 1.61E+00
6 Broy./Diag. 0.40E+00 5.6 0.00009651 -820.3468292426 3.83E-01
7 Broy./Diag. 0.40E+00 5.8 0.00006109 -820.3398267364 7.00E-03
8 Broy./Diag. 0.40E+00 5.8 0.00006472 -820.3425578660 -2.73E-03
9 Broy./Diag. 0.40E+00 5.9 0.00006488 -820.3493541211 -6.80E-03
10 Broy./Diag. 0.40E+00 5.9 0.00006067 -820.3592391872 -9.89E-03
11 Broy./Diag. 0.40E+00 5.9 0.00001514 -820.3696472177 -1.04E-02
12 Broy./Diag. 0.40E+00 6.1 0.00000737 -820.3715973925 -1.95E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000458
Total charge density g-space grids: -0.0000000458
Overlap energy of the core charge distribution: 0.00002819416319
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 602.98743920642198
Hartree energy: 749.37088609450723
Exchange-correlation energy: -252.18210208045741
Dispersion energy: -0.30670735294519
Electronic entropic energy: -0.00000000000048
Fermi energy: -0.09181347772468
Total energy: -820.37159739250103
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.371287425557966
MD| ***************************************************************************
MD| Step number 150
MD| Time [fs] 150.000000
MD| Conserved quantity [hartree] -0.820304326909E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 74.825425 76.137356
MD| Energy drift per atom [K] 0.285701707037E+02 0.337629303832E+02
MD| Potential energy [hartree] -0.820371287426E+03 -0.820385684826E+03
MD| Kinetic energy [hartree] 0.128059819044E+00 0.121492367058E+00
MD| Temperature [K] 193.021691 183.122718
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.2 0.92627690 -815.0955381917 -8.15E+02
2 Broy./Diag. 0.40E+00 5.6 0.02818683 -794.1842040659 2.09E+01
3 Broy./Diag. 0.40E+00 5.8 0.01958412 -816.4087147937 -2.22E+01
4 Broy./Diag. 0.40E+00 5.9 0.00224050 -822.3424005636 -5.93E+00
5 Broy./Diag. 0.40E+00 5.7 0.00107418 -820.7305180142 1.61E+00
6 Broy./Diag. 0.40E+00 5.7 0.00010420 -820.3464017276 3.84E-01
7 Broy./Diag. 0.40E+00 5.5 0.00006059 -820.3394559376 6.95E-03
8 Broy./Diag. 0.40E+00 6.1 0.00006472 -820.3421155892 -2.66E-03
9 Broy./Diag. 0.40E+00 6.6 0.00006523 -820.3488338768 -6.72E-03
10 Broy./Diag. 0.40E+00 5.7 0.00006055 -820.3588196022 -9.99E-03
11 Broy./Diag. 0.40E+00 5.8 0.00001473 -820.3691722251 -1.04E-02
12 Broy./Diag. 0.40E+00 5.7 0.00000740 -820.3711466882 -1.97E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999535 -0.0000000465
Total charge density on r-space grids: -0.0000000458
Total charge density g-space grids: -0.0000000458
Overlap energy of the core charge distribution: 0.00002811552932
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 602.98163684713813
Hartree energy: 749.37520994980605
Exchange-correlation energy: -252.18035240183161
Dispersion energy: -0.30652774470030
Electronic entropic energy: -0.00000000000048
Fermi energy: -0.09185577804720
Total energy: -820.37114668824938
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.370834370851298
MD| ***************************************************************************
MD| Step number 151
MD| Time [fs] 151.000000
MD| Conserved quantity [hartree] -0.820304324501E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 74.967911 76.129611
MD| Energy drift per atom [K] 0.285754500364E+02 0.337285762087E+02
MD| Potential energy [hartree] -0.820370834371E+03 -0.820385586479E+03
MD| Kinetic energy [hartree] 0.129033333352E+00 0.121542307232E+00
MD| Temperature [K] 194.489047 183.197992
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.4 0.92623892 -815.0976147910 -8.15E+02
2 Broy./Diag. 0.40E+00 5.4 0.02848197 -794.1888783692 2.09E+01
3 Broy./Diag. 0.40E+00 5.5 0.01967385 -816.4068089978 -2.22E+01
4 Broy./Diag. 0.40E+00 5.5 0.00216633 -822.3444249119 -5.94E+00
5 Broy./Diag. 0.40E+00 5.5 0.00110207 -820.7322424700 1.61E+00
6 Broy./Diag. 0.40E+00 5.8 0.00010692 -820.3466173475 3.86E-01
7 Broy./Diag. 0.40E+00 6.0 0.00006016 -820.3396689518 6.95E-03
8 Broy./Diag. 0.40E+00 6.0 0.00006413 -820.3422565683 -2.59E-03
9 Broy./Diag. 0.40E+00 5.9 0.00006463 -820.3488890371 -6.63E-03
10 Broy./Diag. 0.40E+00 5.9 0.00005994 -820.3589607550 -1.01E-02
11 Broy./Diag. 0.40E+00 5.9 0.00001424 -820.3692759708 -1.03E-02
12 Broy./Diag. 0.40E+00 6.0 0.00000774 -820.3712743410 -2.00E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999533 -0.0000000467
Total charge density on r-space grids: -0.0000000460
Total charge density g-space grids: -0.0000000460
Overlap energy of the core charge distribution: 0.00002804628901
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 602.97765367348006
Hartree energy: 749.37776623896059
Exchange-correlation energy: -252.17923331012645
Dispersion energy: -0.30634753545389
Electronic entropic energy: -0.00000000000047
Fermi energy: -0.09195469028097
Total energy: -820.37127434104161
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.370960079099746
MD| ***************************************************************************
MD| Step number 152
MD| Time [fs] 152.000000
MD| Conserved quantity [hartree] -0.820304326570E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 74.322691 76.117723
MD| Energy drift per atom [K] 0.285709136038E+02 0.336946442179E+02
MD| Potential energy [hartree] -0.820370960079E+03 -0.820385490252E+03
MD| Kinetic energy [hartree] 0.129553835322E+00 0.121595014654E+00
MD| Temperature [K] 195.273588 183.277436
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.4 0.92609813 -815.0998223586 -8.15E+02
2 Broy./Diag. 0.40E+00 5.8 0.02894340 -794.1909852056 2.09E+01
3 Broy./Diag. 0.40E+00 5.8 0.01972305 -816.4046192747 -2.22E+01
4 Broy./Diag. 0.40E+00 5.9 0.00225680 -822.3465736343 -5.94E+00
5 Broy./Diag. 0.40E+00 5.8 0.00110806 -820.7341004559 1.61E+00
6 Broy./Diag. 0.40E+00 5.8 0.00012031 -820.3469910673 3.87E-01
7 Broy./Diag. 0.40E+00 5.8 0.00005926 -820.3399514093 7.04E-03
8 Broy./Diag. 0.40E+00 6.0 0.00006327 -820.3424801319 -2.53E-03
9 Broy./Diag. 0.40E+00 5.4 0.00006278 -820.3490333666 -6.55E-03
10 Broy./Diag. 0.40E+00 5.7 0.00006032 -820.3591412987 -1.01E-02
11 Broy./Diag. 0.40E+00 6.7 0.00001395 -820.3694519281 -1.03E-02
12 Broy./Diag. 0.40E+00 6.0 0.00000825 -820.3714849357 -2.03E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999533 -0.0000000467
Total charge density on r-space grids: -0.0000000460
Total charge density g-space grids: -0.0000000460
Overlap energy of the core charge distribution: 0.00002800495511
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 602.97780908590801
Hartree energy: 749.37715323949305
Exchange-correlation energy: -252.17916523026344
Dispersion energy: -0.30616858156567
Electronic entropic energy: -0.00000000000044
Fermi energy: -0.09207290942270
Total energy: -820.37148493566372
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.371173497872178
MD| ***************************************************************************
MD| Step number 153
MD| Time [fs] 153.000000
MD| Conserved quantity [hartree] -0.820304319413E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 75.407609 76.113082
MD| Energy drift per atom [K] 0.285866076870E+02 0.336612583582E+02
MD| Potential energy [hartree] -0.820371173498E+03 -0.820385396679E+03
MD| Kinetic energy [hartree] 0.129284768294E+00 0.121645274481E+00
MD| Temperature [K] 194.868030 183.353192
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.2 0.92587103 -815.1015723861 -8.15E+02
2 Broy./Diag. 0.40E+00 5.4 0.03004546 -794.1888604595 2.09E+01
3 Broy./Diag. 0.40E+00 5.5 0.01982611 -816.4017000493 -2.22E+01
4 Broy./Diag. 0.40E+00 5.7 0.00250053 -822.3485824043 -5.95E+00
5 Broy./Diag. 0.40E+00 5.6 0.00108662 -820.7356214915 1.61E+00
6 Broy./Diag. 0.40E+00 5.7 0.00013791 -820.3471324535 3.88E-01
7 Broy./Diag. 0.40E+00 5.5 0.00005818 -820.3399136562 7.22E-03
8 Broy./Diag. 0.40E+00 5.7 0.00006269 -820.3424102373 -2.50E-03
9 Broy./Diag. 0.40E+00 6.1 0.00006003 -820.3489029322 -6.49E-03
10 Broy./Diag. 0.40E+00 6.1 0.00006101 -820.3589731631 -1.01E-02
11 Broy./Diag. 0.40E+00 5.9 0.00001361 -820.3693156179 -1.03E-02
12 Broy./Diag. 0.40E+00 6.0 0.00000862 -820.3714009400 -2.09E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999533 -0.0000000467
Total charge density on r-space grids: -0.0000000460
Total charge density g-space grids: -0.0000000460
Overlap energy of the core charge distribution: 0.00002801058308
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 602.98384913360292
Hartree energy: 749.37234235169228
Exchange-correlation energy: -252.18048371256239
Dispersion energy: -0.30599526914787
Electronic entropic energy: -0.00000000000039
Fermi energy: -0.09219647070183
Total energy: -820.37140094002280
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.371099057140668
MD| ***************************************************************************
MD| Step number 154
MD| Time [fs] 154.000000
MD| Conserved quantity [hartree] -0.820304345183E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 74.063477 76.099773
MD| Energy drift per atom [K] 0.285300979516E+02 0.336279391348E+02
MD| Potential energy [hartree] -0.820371099057E+03 -0.820385303837E+03
MD| Kinetic energy [hartree] 0.128761541622E+00 0.121691484008E+00
MD| Temperature [K] 194.079382 183.422843
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.4 0.92593785 -815.1024539619 -8.15E+02
2 Broy./Diag. 0.40E+00 5.8 0.03038549 -794.1820017354 2.09E+01
3 Broy./Diag. 0.40E+00 5.8 0.02019293 -816.3978115882 -2.22E+01
4 Broy./Diag. 0.40E+00 5.8 0.00260464 -822.3499234453 -5.95E+00
5 Broy./Diag. 0.40E+00 6.0 0.00106597 -820.7363484352 1.61E+00
6 Broy./Diag. 0.40E+00 5.9 0.00014483 -820.3467293163 3.90E-01
7 Broy./Diag. 0.40E+00 5.8 0.00005756 -820.3392678073 7.46E-03
8 Broy./Diag. 0.40E+00 6.0 0.00006245 -820.3417669481 -2.50E-03
9 Broy./Diag. 0.40E+00 5.8 0.00006050 -820.3482214116 -6.45E-03
10 Broy./Diag. 0.40E+00 5.8 0.00006144 -820.3581886412 -9.97E-03
11 Broy./Diag. 0.40E+00 6.0 0.00001369 -820.3685861988 -1.04E-02
12 Broy./Diag. 0.40E+00 6.5 0.00000862 -820.3707328426 -2.15E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999533 -0.0000000467
Total charge density on r-space grids: -0.0000000460
Total charge density g-space grids: -0.0000000460
Overlap energy of the core charge distribution: 0.00002808552905
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 602.99604851771403
Hartree energy: 749.36332676897018
Exchange-correlation energy: -252.18316611968345
Dispersion energy: -0.30582864089609
Electronic entropic energy: -0.00000000000034
Fermi energy: -0.09230400445144
Total energy: -820.37073284255712
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.370447399123805
MD| ***************************************************************************
MD| Step number 155
MD| Time [fs] 155.000000
MD| Conserved quantity [hartree] -0.820304374323E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 76.213024 76.100504
MD| Energy drift per atom [K] 0.284661971682E+02 0.335946375737E+02
MD| Potential energy [hartree] -0.820370447399E+03 -0.820385207989E+03
MD| Kinetic energy [hartree] 0.127664298412E+00 0.121730018295E+00
MD| Temperature [K] 192.425532 183.480924
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.5 0.92592079 -815.1022101224 -8.15E+02
2 Broy./Diag. 0.40E+00 5.6 0.03013436 -794.1711307833 2.09E+01
3 Broy./Diag. 0.40E+00 5.3 0.02063449 -816.3929129598 -2.22E+01
4 Broy./Diag. 0.40E+00 5.5 0.00255796 -822.3496988774 -5.96E+00
5 Broy./Diag. 0.40E+00 5.6 0.00108038 -820.7357380130 1.61E+00
6 Broy./Diag. 0.40E+00 5.6 0.00014019 -820.3454677700 3.90E-01
7 Broy./Diag. 0.40E+00 5.8 0.00005661 -820.3377398696 7.73E-03
8 Broy./Diag. 0.40E+00 5.4 0.00006258 -820.3402818597 -2.54E-03
9 Broy./Diag. 0.40E+00 5.8 0.00006060 -820.3467183751 -6.44E-03
10 Broy./Diag. 0.40E+00 6.0 0.00006159 -820.3565579887 -9.84E-03
11 Broy./Diag. 0.40E+00 6.1 0.00001400 -820.3670100354 -1.05E-02
12 Broy./Diag. 0.40E+00 5.6 0.00000850 -820.3692049038 -2.19E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999533 -0.0000000467
Total charge density on r-space grids: -0.0000000460
Total charge density g-space grids: -0.0000000460
Overlap energy of the core charge distribution: 0.00002824736854
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.01266070978443
Hartree energy: 749.35159164406127
Exchange-correlation energy: -252.18667448387873
Dispersion energy: -0.30566956692102
Electronic entropic energy: -0.00000000000023
Fermi energy: -0.09209088528670
Total energy: -820.36920490377599
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.368936157033886
MD| ***************************************************************************
MD| Step number 156
MD| Time [fs] 156.000000
MD| Conserved quantity [hartree] -0.820304247141E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 73.210873 76.081980
MD| Energy drift per atom [K] 0.287450932666E+02 0.335635507512E+02
MD| Potential energy [hartree] -0.820368936157E+03 -0.820385103682E+03
MD| Kinetic energy [hartree] 0.127864369226E+00 0.121769341057E+00
MD| Temperature [K] 192.727094 183.540195
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.4 0.92580561 -815.1009913651 -8.15E+02
2 Broy./Diag. 0.40E+00 5.5 0.03024525 -794.1582555379 2.09E+01
3 Broy./Diag. 0.40E+00 5.7 0.02075829 -816.3879439399 -2.22E+01
4 Broy./Diag. 0.40E+00 5.7 0.00265895 -822.3475695099 -5.96E+00
5 Broy./Diag. 0.40E+00 6.0 0.00108182 -820.7338383987 1.61E+00
6 Broy./Diag. 0.40E+00 5.9 0.00015752 -820.3436141826 3.90E-01
7 Broy./Diag. 0.40E+00 5.8 0.00005558 -820.3356440002 7.97E-03
8 Broy./Diag. 0.40E+00 5.8 0.00006281 -820.3382619151 -2.62E-03
9 Broy./Diag. 0.40E+00 5.9 0.00005997 -820.3446949627 -6.43E-03
10 Broy./Diag. 0.40E+00 5.8 0.00006127 -820.3544256602 -9.73E-03
11 Broy./Diag. 0.40E+00 5.4 0.00001436 -820.3649108135 -1.05E-02
12 Broy./Diag. 0.40E+00 6.9 0.00000919 -820.3671227539 -2.21E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999533 -0.0000000467
Total charge density on r-space grids: -0.0000000461
Total charge density g-space grids: -0.0000000461
Overlap energy of the core charge distribution: 0.00002848138433
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.03087457658899
Hartree energy: 749.33904267622165
Exchange-correlation energy: -252.19040903778034
Dispersion energy: -0.30551799607435
Electronic entropic energy: -0.00000000000017
Fermi energy: -0.09194804175495
Total energy: -820.36712275385048
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.366862548099220
MD| ***************************************************************************
MD| Step number 157
MD| Time [fs] 157.000000
MD| Conserved quantity [hartree] -0.820304000093E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 75.053013 76.075426
MD| Energy drift per atom [K] 0.292868390462E+02 0.335363105493E+02
MD| Potential energy [hartree] -0.820366862548E+03 -0.820384987497E+03
MD| Kinetic energy [hartree] 0.128464712928E+00 0.121811986738E+00
MD| Temperature [K] 193.631978 183.604474
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.3 0.92575623 -815.0994554870 -8.15E+02
2 Broy./Diag. 0.40E+00 5.8 0.03132794 -794.1466736659 2.10E+01
3 Broy./Diag. 0.40E+00 5.7 0.02048392 -816.3851107746 -2.22E+01
4 Broy./Diag. 0.40E+00 5.6 0.00268771 -822.3440278583 -5.96E+00
5 Broy./Diag. 0.40E+00 5.6 0.00107350 -820.7314462820 1.61E+00
6 Broy./Diag. 0.40E+00 5.8 0.00016365 -820.3421447983 3.89E-01
7 Broy./Diag. 0.40E+00 5.6 0.00005466 -820.3340034921 8.14E-03
8 Broy./Diag. 0.40E+00 5.7 0.00006272 -820.3367014972 -2.70E-03
9 Broy./Diag. 0.40E+00 6.0 0.00005846 -820.3431266212 -6.43E-03
10 Broy./Diag. 0.40E+00 5.9 0.00006055 -820.3527906594 -9.66E-03
11 Broy./Diag. 0.40E+00 6.0 0.00001457 -820.3632882343 -1.05E-02
12 Broy./Diag. 0.40E+00 6.1 0.00000946 -820.3654888845 -2.20E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999533 -0.0000000467
Total charge density on r-space grids: -0.0000000460
Total charge density g-space grids: -0.0000000460
Overlap energy of the core charge distribution: 0.00002871811670
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.04706531528541
Hartree energy: 749.32770885792479
Exchange-correlation energy: -252.19377538635712
Dispersion energy: -0.30537493525303
Electronic entropic energy: -0.00000000000017
Fermi energy: -0.09204667967463
Total energy: -820.36548888447396
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.365228826326984
MD| ***************************************************************************
MD| Step number 158
MD| Time [fs] 158.000000
MD| Conserved quantity [hartree] -0.820303869575E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 74.669794 76.066530
MD| Energy drift per atom [K] 0.295730483304E+02 0.335112266112E+02
MD| Potential energy [hartree] -0.820365228826E+03 -0.820384862442E+03
MD| Kinetic energy [hartree] 0.126968715001E+00 0.121844624258E+00
MD| Temperature [K] 191.377094 183.653667
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.6 0.92572080 -815.0985008714 -8.15E+02
2 Broy./Diag. 0.40E+00 5.7 0.03380996 -794.1402278053 2.10E+01
3 Broy./Diag. 0.40E+00 5.8 0.02008291 -816.3865998018 -2.22E+01
4 Broy./Diag. 0.40E+00 5.9 0.00260678 -822.3401183693 -5.95E+00
5 Broy./Diag. 0.40E+00 5.7 0.00104555 -820.7294848725 1.61E+00
6 Broy./Diag. 0.40E+00 5.9 0.00015830 -820.3420239970 3.87E-01
7 Broy./Diag. 0.40E+00 5.9 0.00005396 -820.3338381477 8.19E-03
8 Broy./Diag. 0.40E+00 5.0 0.00006185 -820.3365834583 -2.75E-03
9 Broy./Diag. 0.40E+00 6.5 0.00005639 -820.3429928001 -6.41E-03
10 Broy./Diag. 0.40E+00 6.4 0.00005948 -820.3526204444 -9.63E-03
11 Broy./Diag. 0.40E+00 5.8 0.00001432 -820.3631319868 -1.05E-02
12 Broy./Diag. 0.40E+00 5.8 0.00000919 -820.3653054807 -2.17E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999533 -0.0000000467
Total charge density on r-space grids: -0.0000000461
Total charge density g-space grids: -0.0000000461
Overlap energy of the core charge distribution: 0.00002885637711
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.05681045736799
Hartree energy: 749.32016652756920
Exchange-correlation energy: -252.19592962586006
Dispersion energy: -0.30524024197353
Electronic entropic energy: -0.00000000000019
Fermi energy: -0.09215186175586
Total energy: -820.36530548070982
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.365037038336595
MD| ***************************************************************************
MD| Step number 159
MD| Time [fs] 159.000000
MD| Conserved quantity [hartree] -0.820303903623E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 75.180078 76.060955
MD| Energy drift per atom [K] 0.294983858812E+02 0.334859886192E+02
MD| Potential energy [hartree] -0.820365037038E+03 -0.820384737754E+03
MD| Kinetic energy [hartree] 0.128041539490E+00 0.121883598568E+00
MD| Temperature [K] 192.994139 183.712413
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.2 0.92575384 -815.0988247443 -8.15E+02
2 Broy./Diag. 0.40E+00 5.5 0.03537784 -794.1418302714 2.10E+01
3 Broy./Diag. 0.40E+00 5.5 0.02017988 -816.3936423204 -2.23E+01
4 Broy./Diag. 0.40E+00 5.4 0.00272354 -822.3368177499 -5.94E+00
5 Broy./Diag. 0.40E+00 5.4 0.00103869 -820.7285739952 1.61E+00
6 Broy./Diag. 0.40E+00 5.9 0.00014381 -820.3437982502 3.85E-01
7 Broy./Diag. 0.40E+00 6.0 0.00005356 -820.3357425714 8.06E-03
8 Broy./Diag. 0.40E+00 5.7 0.00006056 -820.3384859637 -2.74E-03
9 Broy./Diag. 0.40E+00 5.9 0.00005633 -820.3448635185 -6.38E-03
10 Broy./Diag. 0.40E+00 5.9 0.00005807 -820.3544837226 -9.62E-03
11 Broy./Diag. 0.40E+00 5.9 0.00001405 -820.3650080850 -1.05E-02
12 Broy./Diag. 0.40E+00 6.1 0.00000844 -820.3671469482 -2.14E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999533 -0.0000000467
Total charge density on r-space grids: -0.0000000461
Total charge density g-space grids: -0.0000000461
Overlap energy of the core charge distribution: 0.00002881745973
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.05638003565502
Hartree energy: 749.31877440992105
Exchange-correlation energy: -252.19607487729269
Dispersion energy: -0.30511387971620
Electronic entropic energy: -0.00000000000016
Fermi energy: -0.09198790218693
Total energy: -820.36714694816362
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.366869780351749
MD| ***************************************************************************
MD| Step number 160
MD| Time [fs] 160.000000
MD| Conserved quantity [hartree] -0.820303966426E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 74.060201 76.048450
MD| Energy drift per atom [K] 0.293606672499E+02 0.334602053606E+02
MD| Potential energy [hartree] -0.820366869780E+03 -0.820384626079E+03
MD| Kinetic energy [hartree] 0.130078112013E+00 0.121934814277E+00
MD| Temperature [K] 196.063819 183.789609
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.3 0.92581873 -815.1005518272 -8.15E+02
2 Broy./Diag. 0.40E+00 5.7 0.03604861 -794.1518483569 2.09E+01
3 Broy./Diag. 0.40E+00 5.8 0.02020253 -816.4056067288 -2.23E+01
4 Broy./Diag. 0.40E+00 5.7 0.00295810 -822.3350870996 -5.93E+00
5 Broy./Diag. 0.40E+00 5.7 0.00103327 -820.7290273969 1.61E+00
6 Broy./Diag. 0.40E+00 5.1 0.00013945 -820.3474046022 3.82E-01
7 Broy./Diag. 0.40E+00 6.7 0.00005350 -820.3396704384 7.73E-03
8 Broy./Diag. 0.40E+00 6.2 0.00005924 -820.3423682706 -2.70E-03
9 Broy./Diag. 0.40E+00 5.1 0.00005566 -820.3487047727 -6.34E-03
10 Broy./Diag. 0.40E+00 5.5 0.00005820 -820.3583448834 -9.64E-03
11 Broy./Diag. 0.40E+00 5.7 0.00001456 -820.3688622799 -1.05E-02
12 Broy./Diag. 0.40E+00 5.8 0.00000781 -820.3709688681 -2.11E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999533 -0.0000000467
Total charge density on r-space grids: -0.0000000460
Total charge density g-space grids: -0.0000000460
Overlap energy of the core charge distribution: 0.00002859635416
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.04505029481038
Hartree energy: 749.32410070215064
Exchange-correlation energy: -252.19401335242438
Dispersion energy: -0.30499365477025
Electronic entropic energy: -0.00000000000014
Fermi energy: -0.09186475298667
Total energy: -820.37096886806989
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.370680170459082
MD| ***************************************************************************
MD| Step number 161
MD| Time [fs] 161.000000
MD| Conserved quantity [hartree] -0.820303953082E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 73.707654 76.033911
MD| Energy drift per atom [K] 0.293899287616E+02 0.334349241395E+02
MD| Potential energy [hartree] -0.820370680170E+03 -0.820384539458E+03
MD| Kinetic energy [hartree] 0.134637058943E+00 0.122013710207E+00
MD| Temperature [K] 202.935417 183.908527
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
*** WARNING in constraint.F:773 :: Shake NOT converged in 1000 ***
*** iterations in the intermolecular constraint. CP2K continues ***
*** but results could be meaningless. ***
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.4 0.92583410 -815.1030848469 -8.15E+02
2 Broy./Diag. 0.40E+00 5.4 0.03582475 -794.1677655490 2.09E+01
3 Broy./Diag. 0.40E+00 5.6 0.02013328 -816.4199975245 -2.23E+01
4 Broy./Diag. 0.40E+00 5.6 0.00306100 -822.3354848055 -5.92E+00
5 Broy./Diag. 0.40E+00 5.8 0.00103446 -820.7307490663 1.60E+00
6 Broy./Diag. 0.40E+00 5.4 0.00015147 -820.3521205465 3.79E-01
7 Broy./Diag. 0.40E+00 5.7 0.00005438 -820.3448561037 7.26E-03
8 Broy./Diag. 0.40E+00 5.8 0.00005953 -820.3474846128 -2.63E-03
9 Broy./Diag. 0.40E+00 5.8 0.00005448 -820.3537751281 -6.29E-03
10 Broy./Diag. 0.40E+00 5.8 0.00005808 -820.3634772263 -9.70E-03
11 Broy./Diag. 0.40E+00 5.4 0.00001494 -820.3739455253 -1.05E-02
12 Broy./Diag. 0.40E+00 5.7 0.00000772 -820.3760230913 -2.08E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999535 -0.0000000465
Total charge density on r-space grids: -0.0000000459
Total charge density g-space grids: -0.0000000459
Overlap energy of the core charge distribution: 0.00002826612696
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.02579275163669
Hartree energy: 749.33447419568733
Exchange-correlation energy: -252.19030032954029
Dispersion energy: -0.30487652097837
Electronic entropic energy: -0.00000000000012
Fermi energy: -0.09175093738854
Total energy: -820.37602309125816
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.375719413295997
MD| ***************************************************************************
MD| Step number 162
MD| Time [fs] 162.000000
MD| Conserved quantity [hartree] -0.820303948994E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 72.925967 76.014726
MD| Energy drift per atom [K] 0.293988916544E+02 0.334100103587E+02
MD| Potential energy [hartree] -0.820375719413E+03 -0.820384485014E+03
MD| Kinetic energy [hartree] 0.139332916821E+00 0.122120618889E+00
MD| Temperature [K] 210.013378 184.069668
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
*** WARNING in constraint.F:773 :: Shake NOT converged in 1000 ***
*** iterations in the intermolecular constraint. CP2K continues ***
*** but results could be meaningless. ***
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.5 0.92647358 -815.1053879836 -8.15E+02
2 Broy./Diag. 0.40E+00 5.3 0.03470277 -794.1850937817 2.09E+01
3 Broy./Diag. 0.40E+00 5.6 0.01994062 -816.4333913910 -2.22E+01
4 Broy./Diag. 0.40E+00 5.6 0.00302337 -822.3378675491 -5.90E+00
5 Broy./Diag. 0.40E+00 5.9 0.00102624 -820.7332179045 1.60E+00
6 Broy./Diag. 0.40E+00 5.8 0.00015231 -820.3568055934 3.76E-01
7 Broy./Diag. 0.40E+00 5.5 0.00005549 -820.3500732400 6.73E-03
8 Broy./Diag. 0.40E+00 5.6 0.00005973 -820.3526311913 -2.56E-03
9 Broy./Diag. 0.40E+00 6.0 0.00005629 -820.3588916492 -6.26E-03
10 Broy./Diag. 0.40E+00 6.1 0.00005865 -820.3687035503 -9.81E-03
11 Broy./Diag. 0.40E+00 6.0 0.00001537 -820.3790654642 -1.04E-02
12 Broy./Diag. 0.40E+00 5.9 0.00000759 -820.3811225754 -2.06E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000459
Total charge density g-space grids: -0.0000000459
Overlap energy of the core charge distribution: 0.00002793577718
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.00397332292459
Hartree energy: 749.34674023080584
Exchange-correlation energy: -252.18596548048961
Dispersion energy: -0.30475713019137
Electronic entropic energy: -0.00000000000011
Fermi energy: -0.09165640167316
Total energy: -820.38112257536397
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.380797932989594
MD| ***************************************************************************
MD| Step number 163
MD| Time [fs] 163.000000
MD| Conserved quantity [hartree] -0.820304161010E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 74.047538 76.002658
MD| Energy drift per atom [K] 0.289339666939E+02 0.333825499681E+02
MD| Potential energy [hartree] -0.820380797933E+03 -0.820384462394E+03
MD| Kinetic energy [hartree] 0.144320004502E+00 0.122256811439E+00
MD| Temperature [K] 217.530304 184.274948
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
*** WARNING in constraint.F:773 :: Shake NOT converged in 1000 ***
*** iterations in the intermolecular constraint. CP2K continues ***
*** but results could be meaningless. ***
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.6 0.92682995 -815.1063902368 -8.15E+02
2 Broy./Diag. 0.40E+00 5.7 0.03276996 -794.1988996746 2.09E+01
3 Broy./Diag. 0.40E+00 5.4 0.01967191 -816.4419755422 -2.22E+01
4 Broy./Diag. 0.40E+00 5.8 0.00285751 -822.3408583306 -5.90E+00
5 Broy./Diag. 0.40E+00 5.9 0.00101870 -820.7351281007 1.61E+00
6 Broy./Diag. 0.40E+00 5.9 0.00014354 -820.3597590587 3.75E-01
7 Broy./Diag. 0.40E+00 5.8 0.00005640 -820.3534891211 6.27E-03
8 Broy./Diag. 0.40E+00 5.9 0.00006077 -820.3559899418 -2.50E-03
9 Broy./Diag. 0.40E+00 5.8 0.00005975 -820.3622492393 -6.26E-03
10 Broy./Diag. 0.40E+00 5.8 0.00005970 -820.3721839134 -9.93E-03
11 Broy./Diag. 0.40E+00 5.6 0.00001575 -820.3824084057 -1.02E-02
12 Broy./Diag. 0.40E+00 5.8 0.00000709 -820.3844527715 -2.04E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000460
Total charge density g-space grids: -0.0000000460
Overlap energy of the core charge distribution: 0.00002770190660
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 602.98480508524926
Hartree energy: 749.35831305701117
Exchange-correlation energy: -252.18181957413435
Dispersion energy: -0.30463758730859
Electronic entropic energy: -0.00000000000012
Fermi energy: -0.09182246426490
Total energy: -820.38445277146639
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.384106253954997
MD| ***************************************************************************
MD| Step number 164
MD| Time [fs] 164.000000
MD| Conserved quantity [hartree] -0.820304200257E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 74.351586 75.992590
MD| Energy drift per atom [K] 0.288479022049E+02 0.333548996769E+02
MD| Potential energy [hartree] -0.820384106254E+03 -0.820384460222E+03
MD| Kinetic energy [hartree] 0.149076479487E+00 0.122420346001E+00
MD| Temperature [K] 224.699632 184.521440
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
*** WARNING in constraint.F:773 :: Shake NOT converged in 1000 ***
*** iterations in the intermolecular constraint. CP2K continues ***
*** but results could be meaningless. ***
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.4 0.92691210 -815.1053537447 -8.15E+02
2 Broy./Diag. 0.40E+00 5.9 0.03004589 -794.2053508138 2.09E+01
3 Broy./Diag. 0.40E+00 5.8 0.01943852 -816.4435613159 -2.22E+01
4 Broy./Diag. 0.40E+00 5.6 0.00258929 -822.3432309183 -5.90E+00
5 Broy./Diag. 0.40E+00 5.8 0.00101166 -820.7357213777 1.61E+00
6 Broy./Diag. 0.40E+00 5.8 0.00012696 -820.3600616166 3.76E-01
7 Broy./Diag. 0.40E+00 6.0 0.00005744 -820.3540550232 6.01E-03
8 Broy./Diag. 0.40E+00 6.1 0.00006330 -820.3565263031 -2.47E-03
9 Broy./Diag. 0.40E+00 5.9 0.00006202 -820.3628159180 -6.29E-03
10 Broy./Diag. 0.40E+00 6.3 0.00006026 -820.3728412086 -1.00E-02
11 Broy./Diag. 0.40E+00 5.9 0.00001616 -820.3829418511 -1.01E-02
12 Broy./Diag. 0.40E+00 5.7 0.00000602 -820.3849866145 -2.04E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999533 -0.0000000467
Total charge density on r-space grids: -0.0000000460
Total charge density g-space grids: -0.0000000460
Overlap energy of the core charge distribution: 0.00002762411334
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 602.97308960654254
Hartree energy: 749.36635035656934
Exchange-correlation energy: -252.17879775524807
Dispersion energy: -0.30451499224406
Electronic entropic energy: -0.00000000000012
Fermi energy: -0.09182750498799
Total energy: -820.38498661445760
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.384625650269072
MD| ***************************************************************************
MD| Step number 165
MD| Time [fs] 165.000000
MD| Conserved quantity [hartree] -0.820304141920E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 75.611812 75.990282
MD| Energy drift per atom [K] 0.289758287778E+02 0.333283598533E+02
MD| Potential energy [hartree] -0.820384625650E+03 -0.820384461225E+03
MD| Kinetic energy [hartree] 0.151373186775E+00 0.122595817763E+00
MD| Temperature [K] 228.161407 184.785925
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
*** WARNING in constraint.F:773 :: Shake NOT converged in 1000 ***
*** iterations in the intermolecular constraint. CP2K continues ***
*** but results could be meaningless. ***
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.3 0.92675326 -815.1020909704 -8.15E+02
2 Broy./Diag. 0.40E+00 5.8 0.02820524 -794.2027007397 2.09E+01
3 Broy./Diag. 0.40E+00 5.7 0.01943718 -816.4376902716 -2.22E+01
4 Broy./Diag. 0.40E+00 5.6 0.00226247 -822.3440035691 -5.91E+00
5 Broy./Diag. 0.40E+00 5.6 0.00103789 -820.7346225207 1.61E+00
6 Broy./Diag. 0.40E+00 5.3 0.00011266 -820.3574625973 3.77E-01
7 Broy./Diag. 0.40E+00 6.8 0.00005823 -820.3514411144 6.02E-03
8 Broy./Diag. 0.40E+00 6.2 0.00006585 -820.3539098473 -2.47E-03
9 Broy./Diag. 0.40E+00 6.0 0.00006199 -820.3602561177 -6.35E-03
10 Broy./Diag. 0.40E+00 5.9 0.00006066 -820.3703002171 -1.00E-02
11 Broy./Diag. 0.40E+00 5.8 0.00001640 -820.3803456406 -1.00E-02
12 Broy./Diag. 0.40E+00 5.8 0.00000596 -820.3824051550 -2.06E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000459
Total charge density g-space grids: -0.0000000459
Overlap energy of the core charge distribution: 0.00002771448392
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 602.97147668894320
Hartree energy: 749.36911252586742
Exchange-correlation energy: -252.17749176520309
Dispersion energy: -0.30438886490593
Electronic entropic energy: -0.00000000000011
Fermi energy: -0.09173109657589
Total energy: -820.38240515500502
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.382041877657912
MD| ***************************************************************************
MD| Step number 166
MD| Time [fs] 166.000000
MD| Conserved quantity [hartree] -0.820304129435E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 74.846570 75.983392
MD| Energy drift per atom [K] 0.290032071448E+02 0.333023047165E+02
MD| Potential energy [hartree] -0.820382041878E+03 -0.820384446650E+03
MD| Kinetic energy [hartree] 0.148832148872E+00 0.122753867950E+00
MD| Temperature [K] 224.331358 185.024150
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
*** WARNING in constraint.F:773 :: Shake NOT converged in 1000 ***
*** iterations in the intermolecular constraint. CP2K continues ***
*** but results could be meaningless. ***
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.2 0.92640393 -815.0971325322 -8.15E+02
2 Broy./Diag. 0.40E+00 5.4 0.02822898 -794.1922656494 2.09E+01
3 Broy./Diag. 0.40E+00 5.5 0.01941059 -816.4259254340 -2.22E+01
4 Broy./Diag. 0.40E+00 5.8 0.00197803 -822.3428064077 -5.92E+00
5 Broy./Diag. 0.40E+00 5.8 0.00106280 -820.7319608127 1.61E+00
6 Broy./Diag. 0.40E+00 5.7 0.00011328 -820.3524864073 3.79E-01
7 Broy./Diag. 0.40E+00 5.9 0.00005866 -820.3461836823 6.30E-03
8 Broy./Diag. 0.40E+00 5.8 0.00006795 -820.3486702530 -2.49E-03
9 Broy./Diag. 0.40E+00 5.9 0.00006050 -820.3550800819 -6.41E-03
10 Broy./Diag. 0.40E+00 5.9 0.00006129 -820.3650685195 -9.99E-03
11 Broy./Diag. 0.40E+00 5.9 0.00001763 -820.3751487351 -1.01E-02
12 Broy./Diag. 0.40E+00 5.9 0.00000633 -820.3772370521 -2.09E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000459
Total charge density g-space grids: -0.0000000459
Overlap energy of the core charge distribution: 0.00002793079175
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 602.97887228066907
Hartree energy: 749.36702090357858
Exchange-correlation energy: -252.17775678937500
Dispersion energy: -0.30425992359682
Electronic entropic energy: -0.00000000000013
Fermi energy: -0.09184846054302
Total energy: -820.37723705212318
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.376883528677808
MD| ***************************************************************************
MD| Step number 167
MD| Time [fs] 167.000000
MD| Conserved quantity [hartree] -0.820304191927E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 74.125750 75.972269
MD| Energy drift per atom [K] 0.288661689032E+02 0.332757410290E+02
MD| Potential energy [hartree] -0.820376883529E+03 -0.820384401362E+03
MD| Kinetic energy [hartree] 0.144750382112E+00 0.122885583604E+00
MD| Temperature [K] 218.179002 185.222682
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
*** WARNING in constraint.F:773 :: Shake NOT converged in 1000 ***
*** iterations in the intermolecular constraint. CP2K continues ***
*** but results could be meaningless. ***
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.7 0.92591638 -815.0914601894 -8.15E+02
2 Broy./Diag. 0.40E+00 5.5 0.02870692 -794.1778301029 2.09E+01
3 Broy./Diag. 0.40E+00 5.7 0.01935132 -816.4111584895 -2.22E+01
4 Broy./Diag. 0.40E+00 5.8 0.00205700 -822.3400014011 -5.93E+00
5 Broy./Diag. 0.40E+00 5.8 0.00108045 -820.7282530124 1.61E+00
6 Broy./Diag. 0.40E+00 6.0 0.00011892 -820.3461543447 3.82E-01
7 Broy./Diag. 0.40E+00 5.8 0.00005962 -820.3393978413 6.76E-03
8 Broy./Diag. 0.40E+00 5.9 0.00007120 -820.3419047075 -2.51E-03
9 Broy./Diag. 0.40E+00 5.9 0.00006135 -820.3483781625 -6.47E-03
10 Broy./Diag. 0.40E+00 6.1 0.00006190 -820.3582777398 -9.90E-03
11 Broy./Diag. 0.40E+00 5.9 0.00001842 -820.3684485443 -1.02E-02
12 Broy./Diag. 0.40E+00 5.8 0.00000635 -820.3705756110 -2.13E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000460
Total charge density g-space grids: -0.0000000460
Overlap energy of the core charge distribution: 0.00002819808348
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 602.99097411293246
Hartree energy: 749.36247385768570
Exchange-correlation energy: -252.17878082187767
Dispersion energy: -0.30412950366469
Electronic entropic energy: -0.00000000000023
Fermi energy: -0.09223619689451
Total energy: -820.37057561103143
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.370236283146937
MD| ***************************************************************************
MD| Step number 168
MD| Time [fs] 168.000000
MD| Conserved quantity [hartree] -0.820304197193E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 75.220888 75.967796
MD| Energy drift per atom [K] 0.288546232195E+02 0.332494248515E+02
MD| Potential energy [hartree] -0.820370236283E+03 -0.820384317046E+03
MD| Kinetic energy [hartree] 0.137644920090E+00 0.122973436797E+00
MD| Temperature [K] 207.469099 185.355101
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
*** WARNING in constraint.F:773 :: Shake NOT converged in 1000 ***
*** iterations in the intermolecular constraint. CP2K continues ***
*** but results could be meaningless. ***
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.6 0.92592794 -815.0862705904 -8.15E+02
2 Broy./Diag. 0.40E+00 6.3 0.02991686 -794.1642365649 2.09E+01
3 Broy./Diag. 0.40E+00 5.7 0.01934715 -816.3970594659 -2.22E+01
4 Broy./Diag. 0.40E+00 5.7 0.00228902 -822.3366839418 -5.94E+00
5 Broy./Diag. 0.40E+00 5.3 0.00108630 -820.7245451516 1.61E+00
6 Broy./Diag. 0.40E+00 5.6 0.00013239 -820.3399965043 3.85E-01
7 Broy./Diag. 0.40E+00 5.6 0.00006036 -820.3327486234 7.25E-03
8 Broy./Diag. 0.40E+00 5.6 0.00007296 -820.3352667542 -2.52E-03
9 Broy./Diag. 0.40E+00 5.6 0.00006162 -820.3417913596 -6.52E-03
10 Broy./Diag. 0.40E+00 5.5 0.00006227 -820.3516143385 -9.82E-03
11 Broy./Diag. 0.40E+00 5.7 0.00001882 -820.3618816020 -1.03E-02
12 Broy./Diag. 0.40E+00 5.9 0.00000611 -820.3640491360 -2.17E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000460
Total charge density g-space grids: -0.0000000460
Overlap energy of the core charge distribution: 0.00002843210678
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.00237246782899
Hartree energy: 749.35833630207389
Exchange-correlation energy: -252.17964456317111
Dispersion energy: -0.30400032063206
Electronic entropic energy: -0.00000000000033
Fermi energy: -0.09235301089611
Total energy: -820.36404913598437
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.363723832458390
MD| ***************************************************************************
MD| Step number 169
MD| Time [fs] 169.000000
MD| Conserved quantity [hartree] -0.820304098405E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 73.466462 75.952996
MD| Energy drift per atom [K] 0.290712528375E+02 0.332247019402E+02
MD| Potential energy [hartree] -0.820363723832E+03 -0.820384195193E+03
MD| Kinetic energy [hartree] 0.130851286760E+00 0.123020051294E+00
MD| Temperature [K] 197.229208 185.425362
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
*** WARNING in constraint.F:773 :: Shake NOT converged in 1000 ***
*** iterations in the intermolecular constraint. CP2K continues ***
*** but results could be meaningless. ***
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.4 0.92617563 -815.0825427803 -8.15E+02
2 Broy./Diag. 0.40E+00 5.7 0.03080137 -794.1554708546 2.09E+01
3 Broy./Diag. 0.40E+00 5.8 0.01949537 -816.3868901814 -2.22E+01
4 Broy./Diag. 0.40E+00 5.6 0.00247320 -822.3341674506 -5.95E+00
5 Broy./Diag. 0.40E+00 5.9 0.00107821 -820.7220353453 1.61E+00
6 Broy./Diag. 0.40E+00 5.6 0.00014323 -820.3355606150 3.86E-01
7 Broy./Diag. 0.40E+00 5.8 0.00006102 -820.3279039207 7.66E-03
8 Broy./Diag. 0.40E+00 5.8 0.00007343 -820.3304158753 -2.51E-03
9 Broy./Diag. 0.40E+00 5.8 0.00006147 -820.3369694970 -6.55E-03
10 Broy./Diag. 0.40E+00 5.7 0.00006210 -820.3467467327 -9.78E-03
11 Broy./Diag. 0.40E+00 5.9 0.00001904 -820.3570888290 -1.03E-02
12 Broy./Diag. 0.40E+00 5.9 0.00000621 -820.3592929488 -2.20E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999533 -0.0000000467
Total charge density on r-space grids: -0.0000000460
Total charge density g-space grids: -0.0000000460
Overlap energy of the core charge distribution: 0.00002857167684
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.00905476834566
Hartree energy: 749.35644553685586
Exchange-correlation energy: -252.17980717487774
Dispersion energy: -0.30387319662675
Electronic entropic energy: -0.00000000000042
Fermi energy: -0.09232819345304
Total energy: -820.35929294881714
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.358977397799777
MD| ***************************************************************************
MD| Step number 170
MD| Time [fs] 170.000000
MD| Conserved quantity [hartree] -0.820304055621E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 74.545365 75.944715
MD| Energy drift per atom [K] 0.291650735228E+02 0.332008217730E+02
MD| Potential energy [hartree] -0.820358977398E+03 -0.820384046853E+03
MD| Kinetic energy [hartree] 0.127144469613E+00 0.123044312578E+00
MD| Temperature [K] 191.642005 185.461931
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
*** WARNING in constraint.F:773 :: Shake NOT converged in 1000 ***
*** iterations in the intermolecular constraint. CP2K continues ***
*** but results could be meaningless. ***
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.2 0.92633963 -815.0808359571 -8.15E+02
2 Broy./Diag. 0.40E+00 5.5 0.03206597 -794.1540974225 2.09E+01
3 Broy./Diag. 0.40E+00 5.2 0.01959162 -816.3826485358 -2.22E+01
4 Broy./Diag. 0.40E+00 5.9 0.00258794 -822.3331949646 -5.95E+00
5 Broy./Diag. 0.40E+00 6.4 0.00105632 -820.7213832042 1.61E+00
6 Broy./Diag. 0.40E+00 5.7 0.00015031 -820.3337627069 3.88E-01
7 Broy./Diag. 0.40E+00 5.7 0.00006171 -820.3258641626 7.90E-03
8 Broy./Diag. 0.40E+00 5.7 0.00007266 -820.3283509073 -2.49E-03
9 Broy./Diag. 0.40E+00 5.7 0.00006111 -820.3349031022 -6.55E-03
10 Broy./Diag. 0.40E+00 5.8 0.00006142 -820.3446726731 -9.77E-03
11 Broy./Diag. 0.40E+00 5.8 0.00001897 -820.3550546703 -1.04E-02
12 Broy./Diag. 0.40E+00 5.9 0.00000646 -820.3572841923 -2.23E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000459
Total charge density g-space grids: -0.0000000459
Overlap energy of the core charge distribution: 0.00002858834258
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 603.00820801819532
Hartree energy: 749.35820827255225
Exchange-correlation energy: -252.17883779141815
Dispersion energy: -0.30374982577666
Electronic entropic energy: -0.00000000000049
Fermi energy: -0.09225415795155
Total energy: -820.35728419229565
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.356973492449470
MD| ***************************************************************************
MD| Step number 171
MD| Time [fs] 171.000000
MD| Conserved quantity [hartree] -0.820304115827E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 73.681711 75.931481
MD| Energy drift per atom [K] 0.290330489559E+02 0.331764488326E+02
MD| Potential energy [hartree] -0.820356973492E+03 -0.820383888529E+03
MD| Kinetic energy [hartree] 0.126866508403E+00 0.123066664601E+00
MD| Temperature [K] 191.223041 185.495621
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
*** WARNING in constraint.F:773 :: Shake NOT converged in 1000 ***
*** iterations in the intermolecular constraint. CP2K continues ***
*** but results could be meaningless. ***
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.2 0.92633538 -815.0811572721 -8.15E+02
2 Broy./Diag. 0.40E+00 5.7 0.03256407 -794.1607443529 2.09E+01
3 Broy./Diag. 0.40E+00 5.8 0.01961524 -816.3845807083 -2.22E+01
4 Broy./Diag. 0.40E+00 5.7 0.00261550 -822.3336609684 -5.95E+00
5 Broy./Diag. 0.40E+00 5.9 0.00102562 -820.7224556705 1.61E+00
6 Broy./Diag. 0.40E+00 5.7 0.00015300 -820.3346034121 3.88E-01
7 Broy./Diag. 0.40E+00 5.8 0.00006245 -820.3266677904 7.94E-03
8 Broy./Diag. 0.40E+00 5.9 0.00007098 -820.3291118640 -2.44E-03
9 Broy./Diag. 0.40E+00 6.1 0.00006063 -820.3356352336 -6.52E-03
10 Broy./Diag. 0.40E+00 5.9 0.00006064 -820.3454357845 -9.80E-03
11 Broy./Diag. 0.40E+00 6.1 0.00001872 -820.3558185501 -1.04E-02
12 Broy./Diag. 0.40E+00 6.1 0.00000666 -820.3580559514 -2.24E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999534 -0.0000000466
Total charge density on r-space grids: -0.0000000459
Total charge density g-space grids: -0.0000000459
Overlap energy of the core charge distribution: 0.00002848672450
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 602.99865671203690
Hartree energy: 749.36446292131791
Exchange-correlation energy: -252.17643151216319
Dispersion energy: -0.30363110508636
Electronic entropic energy: -0.00000000000055
Fermi energy: -0.09220530832092
Total energy: -820.35805595136139
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.357744996322367
MD| ***************************************************************************
MD| Step number 172
MD| Time [fs] 172.000000
MD| Conserved quantity [hartree] -0.820304133689E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 74.836779 75.925117
MD| Energy drift per atom [K] 0.289938785939E+02 0.331521315638E+02
MD| Potential energy [hartree] -0.820357744996E+03 -0.820383736532E+03
MD| Kinetic energy [hartree] 0.126815235127E+00 0.123088458615E+00
MD| Temperature [K] 191.145758 185.528471
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
*** WARNING in constraint.F:773 :: Shake NOT converged in 1000 ***
*** iterations in the intermolecular constraint. CP2K continues ***
*** but results could be meaningless. ***
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.9 0.92614868 -815.0830888073 -8.15E+02
2 Broy./Diag. 0.40E+00 5.8 0.03222407 -794.1738371987 2.09E+01
3 Broy./Diag. 0.40E+00 5.7 0.01963738 -816.3917951006 -2.22E+01
4 Broy./Diag. 0.40E+00 5.4 0.00254235 -822.3351663111 -5.94E+00
5 Broy./Diag. 0.40E+00 6.0 0.00103823 -820.7248142812 1.61E+00
6 Broy./Diag. 0.40E+00 6.5 0.00015144 -820.3376451304 3.87E-01
7 Broy./Diag. 0.40E+00 5.8 0.00006322 -820.3298731983 7.77E-03
8 Broy./Diag. 0.40E+00 5.7 0.00006855 -820.3322589018 -2.39E-03
9 Broy./Diag. 0.40E+00 5.6 0.00006014 -820.3387305206 -6.47E-03
10 Broy./Diag. 0.40E+00 5.7 0.00005952 -820.3486050244 -9.87E-03
11 Broy./Diag. 0.40E+00 5.8 0.00001827 -820.3589458260 -1.03E-02
12 Broy./Diag. 0.40E+00 5.7 0.00000679 -820.3611706485 -2.22E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999536 -0.0000000464
Total charge density on r-space grids: -0.0000000457
Total charge density g-space grids: -0.0000000457
Overlap energy of the core charge distribution: 0.00002829512909
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 602.98232941099741
Hartree energy: 749.37408156866150
Exchange-correlation energy: -252.17295029955443
Dispersion energy: -0.30351816953986
Electronic entropic energy: -0.00000000000055
Fermi energy: -0.09212131137639
Total energy: -820.36117064849736
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.360854720688394
MD| ***************************************************************************
MD| Step number 173
MD| Time [fs] 173.000000
MD| Conserved quantity [hartree] -0.820304128610E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 75.470000 75.922486
MD| Energy drift per atom [K] 0.290050155888E+02 0.331281597951E+02
MD| Potential energy [hartree] -0.820360854721E+03 -0.820383604267E+03
MD| Kinetic energy [hartree] 0.130654292517E+00 0.123132191759E+00
MD| Temperature [K] 196.932283 185.594389
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
*** WARNING in constraint.F:773 :: Shake NOT converged in 1000 ***
*** iterations in the intermolecular constraint. CP2K continues ***
*** but results could be meaningless. ***
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.2 0.92581636 -815.0859063446 -8.15E+02
2 Broy./Diag. 0.40E+00 5.4 0.03103038 -794.1900428135 2.09E+01
3 Broy./Diag. 0.40E+00 5.8 0.01979316 -816.4024851344 -2.22E+01
4 Broy./Diag. 0.40E+00 5.8 0.00236831 -822.3372233312 -5.93E+00
5 Broy./Diag. 0.40E+00 5.8 0.00104382 -820.7279100382 1.61E+00
6 Broy./Diag. 0.40E+00 5.9 0.00014820 -820.3421591930 3.86E-01
7 Broy./Diag. 0.40E+00 5.8 0.00006387 -820.3347011857 7.46E-03
8 Broy./Diag. 0.40E+00 5.9 0.00006544 -820.3370124099 -2.31E-03
9 Broy./Diag. 0.40E+00 5.8 0.00005960 -820.3434183069 -6.41E-03
10 Broy./Diag. 0.40E+00 5.9 0.00005787 -820.3533929757 -9.97E-03
11 Broy./Diag. 0.40E+00 5.9 0.00001799 -820.3636621175 -1.03E-02
12 Broy./Diag. 0.40E+00 5.9 0.00000681 -820.3658626357 -2.20E-03
*** SCF run converged in 12 steps ***
Electronic density on regular grids: -575.9999999993 0.0000000007
Core density on regular grids: 575.9999999535 -0.0000000465
Total charge density on r-space grids: -0.0000000458
Total charge density g-space grids: -0.0000000458
Overlap energy of the core charge distribution: 0.00002805500155
Self energy of the core charge distribution: -1920.24114145419048
Core Hamiltonian energy: 602.96341334783642
Hartree energy: 749.38450260828540
Exchange-correlation energy: -252.16925413049398
Dispersion energy: -0.30341106209785
Electronic entropic energy: -0.00000000000051
Fermi energy: -0.09206670147295
Total energy: -820.36586263565937
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -820.365538363760834
MD| ***************************************************************************
MD| Step number 174
MD| Time [fs] 174.000000
MD| Conserved quantity [hartree] -0.820304268178E+03
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 74.518011 75.914414
MD| Energy drift per atom [K] 0.286989608793E+02 0.331027046289E+02
MD| Potential energy [hartree] -0.820365538364E+03 -0.820383500440E+03
MD| Kinetic energy [hartree] 0.134735247539E+00 0.123198875988E+00
MD| Temperature [K] 203.083415 185.694901
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 814
*** WARNING in constraint.F:773 :: Shake NOT converged in 1000 ***
*** iterations in the intermolecular constraint. CP2K continues ***
*** but results could be meaningless. ***
Number of electrons: 576
Number of occupied orbitals: 288
Number of molecular orbitals: 360
Number of orbital functions: 1872
Number of independent orbital functions: 1872
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.6 0.92596722 -815.0887250109 -8.15E+02
2 Broy./Diag. 0.40E+00 5.7 0.02979633 -794.2055606872 2.09E+01
3 Broy./Diag. 0.40E+00 5.6 0.01970444 -816.4137505470 -2.22E+01
4 Broy./Diag. 0.40E+00 5.7 0.00222562 -822.3392079807 -5.93E+00
5 Broy./Diag. 0.40E+00 5.0 0.00103900 -820.7308822083 1.61E+00
6 Broy./Diag. 0.40E+00 6.3 0.00014554 -820.3468561484 3.84E-01
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