[CP2K-user] [CP2K:17032] Faster Equilibration?
Lenard Carroll
lenardcarroll27 at gmail.com
Wed May 25 12:28:56 UTC 2022
Hi there and thank you for the response. Unfortunately I am a bit lost in
what you are asking me to check. I have included my output and restart
files, in case you want to have a look yourself.
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/CAKur15_U5QSfSm3FdrBuG7VZuA1khsz9Cx9H%2BWV%3D1V-xOaasyw%40mail.gmail.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220525/bce4ed03/attachment-0001.htm>
-------------- next part --------------
DBCSR| CPU Multiplication driver BLAS
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Maximum elements for images UNLIMITED
DBCSR| Multiplicative factor virtual images 1
DBCSR| Use multiplication densification T
DBCSR| Multiplication size stacks 3
DBCSR| Use memory pool for CPU allocation F
DBCSR| Number of 3D layers SINGLE
DBCSR| Use MPI memory allocation F
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
DBCSR| MPI: My node id 0
DBCSR| MPI: Number of nodes 108
DBCSR| OMP: Current number of threads 1
DBCSR| OMP: Max number of threads 1
DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00
**** **** ****** ** PROGRAM STARTED AT 2022-05-23 11:48:45.571
***** ** *** *** ** PROGRAM STARTED ON acc101
** **** ****** PROGRAM STARTED BY icre12895
***** ** ** ** ** PROGRAM PROCESS ID 101130
**** ** ******* ** PROGRAM STARTED IN /ws/icre12/copy/AIMD/NONE-WITHOUT/CON
T/Continue
CP2K| version string: CP2K version 8.1
CP2K| source code revision number: git:0b61f2f
CP2K| cp2kflags: omp fftw3 elpa parallel mpi3 scalapack
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Wed Mar 9 08:35:11 CET 2022
CP2K| Program compiled on acc101
CP2K| Program compiled for Linux-x86-64-gfortran-turg
CP2K| Data directory path /home/icre12895/cp2k/data
CP2K| Input file name AU_AIMD-MD.REST-1.restart
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_MOLOPT
GLOBAL| Potential file name GTH_POTENTIALS
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name AU_AIMD
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. ELPA
GLOBAL| Run type MD
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Global print level LOW
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 108
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name Intel(R) Xeon(R) Gold 6254 CPU @ 3.10GHz
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 196516268 196516100 196525544 196519304
MEMORY| MemFree 185389392 185285748 186296776 185657305
MEMORY| Buffers 632056 617172 632056 623945
MEMORY| Cached 1540756 1476372 1914012 1643713
MEMORY| Slab 1422160 587772 1422160 1055940
MEMORY| SReclaimable 1139080 312744 1139080 786137
MEMORY| MemLikelyFree 188701284 188701284 188723520 188711101
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000 - 2020) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
*******************************************************************************
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 2
- Atoms: 152
- Shell sets: 152
- Shells: 1048
- Primitive Cartesian functions: 760
- Cartesian basis functions: 4432
- Spherical basis functions: 3704
Maximum angular momentum of- Orbital basis functions: 3
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 4
MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom
Atom Kind Element X Y Z Z(eff) Mass
1 1 Au 79 0.000000 0.000000 0.000000 11.0000 196.9666
2 1 Au 79 0.000000 2.950430 0.000000 11.0000 196.9666
3 1 Au 79 0.000000 5.900860 0.000000 11.0000 196.9666
4 1 Au 79 8.851290 0.000000 0.000000 11.0000 196.9666
5 1 Au 79 8.851290 2.950430 0.000000 11.0000 196.9666
6 1 Au 79 8.851290 5.900860 0.000000 11.0000 196.9666
7 1 Au 79 0.000000 8.851290 0.000000 11.0000 196.9666
8 1 Au 79 0.000000 11.801720 0.000000 11.0000 196.9666
9 1 Au 79 0.000000 14.752150 0.000000 11.0000 196.9666
10 1 Au 79 8.851290 8.851290 0.000000 11.0000 196.9666
11 1 Au 79 8.851290 11.801720 0.000000 11.0000 196.9666
12 1 Au 79 8.851290 14.752150 0.000000 11.0000 196.9666
13 1 Au 79 2.458690 1.475210 0.695420 11.0000 196.9666
14 1 Au 79 2.458690 4.425650 0.695420 11.0000 196.9666
15 1 Au 79 2.458690 7.376070 0.695420 11.0000 196.9666
16 1 Au 79 11.309980 1.475210 0.695420 11.0000 196.9666
17 1 Au 79 11.309980 4.425650 0.695420 11.0000 196.9666
18 1 Au 79 11.309980 7.376070 0.695420 11.0000 196.9666
19 1 Au 79 2.458690 10.326500 0.695420 11.0000 196.9666
20 1 Au 79 2.458690 13.276940 0.695420 11.0000 196.9666
21 1 Au 79 2.458690 16.227360 0.695420 11.0000 196.9666
22 1 Au 79 11.309980 10.326500 0.695420 11.0000 196.9666
23 1 Au 79 11.309980 13.276940 0.695420 11.0000 196.9666
24 1 Au 79 11.309980 16.227360 0.695420 11.0000 196.9666
25 1 Au 79 4.917380 0.000000 1.390850 11.0000 196.9666
26 1 Au 79 4.917380 2.950430 1.390850 11.0000 196.9666
27 1 Au 79 4.917380 5.900860 1.390850 11.0000 196.9666
28 1 Au 79 13.768670 0.000000 1.390850 11.0000 196.9666
29 1 Au 79 13.768670 2.950430 1.390850 11.0000 196.9666
30 1 Au 79 13.768670 5.900860 1.390850 11.0000 196.9666
31 1 Au 79 4.917380 8.851290 1.390850 11.0000 196.9666
32 1 Au 79 4.917380 11.801720 1.390850 11.0000 196.9666
33 1 Au 79 4.917380 14.752150 1.390850 11.0000 196.9666
34 1 Au 79 13.768670 8.851290 1.390850 11.0000 196.9666
35 1 Au 79 13.768670 11.801720 1.390850 11.0000 196.9666
36 1 Au 79 13.768670 14.752150 1.390850 11.0000 196.9666
37 1 Au 79 7.376070 1.475210 2.086270 11.0000 196.9666
38 1 Au 79 7.376070 4.425650 2.086270 11.0000 196.9666
39 1 Au 79 7.376070 7.376070 2.086270 11.0000 196.9666
40 1 Au 79 16.227360 1.475210 2.086270 11.0000 196.9666
41 1 Au 79 16.227360 4.425650 2.086270 11.0000 196.9666
42 1 Au 79 16.227360 7.376070 2.086270 11.0000 196.9666
43 1 Au 79 7.376070 10.326500 2.086270 11.0000 196.9666
44 1 Au 79 7.376070 13.276940 2.086270 11.0000 196.9666
45 1 Au 79 7.376070 16.227360 2.086270 11.0000 196.9666
46 1 Au 79 16.227360 10.326500 2.086270 11.0000 196.9666
47 1 Au 79 16.227360 13.276940 2.086270 11.0000 196.9666
48 1 Au 79 16.227360 16.227360 2.086270 11.0000 196.9666
49 1 Au 79 0.983480 0.000000 2.781690 11.0000 196.9666
50 1 Au 79 0.983480 2.950430 2.781690 11.0000 196.9666
51 1 Au 79 0.983480 5.900860 2.781690 11.0000 196.9666
52 1 Au 79 9.834770 0.000000 2.781690 11.0000 196.9666
53 1 Au 79 9.834770 2.950430 2.781690 11.0000 196.9666
54 1 Au 79 9.834770 5.900860 2.781690 11.0000 196.9666
55 1 Au 79 0.983480 8.851290 2.781690 11.0000 196.9666
56 1 Au 79 0.983480 11.801720 2.781690 11.0000 196.9666
57 1 Au 79 0.983480 14.752150 2.781690 11.0000 196.9666
58 1 Au 79 9.834770 8.851290 2.781690 11.0000 196.9666
59 1 Au 79 9.834770 11.801720 2.781690 11.0000 196.9666
60 1 Au 79 9.834770 14.752150 2.781690 11.0000 196.9666
61 1 Au 79 3.442170 1.475210 3.477110 11.0000 196.9666
62 1 Au 79 3.442170 4.425650 3.477110 11.0000 196.9666
63 1 Au 79 3.442170 7.376070 3.477110 11.0000 196.9666
64 1 Au 79 12.293460 1.475210 3.477110 11.0000 196.9666
65 1 Au 79 12.293460 4.425650 3.477110 11.0000 196.9666
66 1 Au 79 12.293460 7.376070 3.477110 11.0000 196.9666
67 1 Au 79 3.442170 10.326500 3.477110 11.0000 196.9666
68 1 Au 79 3.442170 13.276940 3.477110 11.0000 196.9666
69 1 Au 79 3.442170 16.227360 3.477110 11.0000 196.9666
70 1 Au 79 12.293460 10.326500 3.477110 11.0000 196.9666
71 1 Au 79 12.293460 13.276940 3.477110 11.0000 196.9666
72 1 Au 79 12.293460 16.227360 3.477110 11.0000 196.9666
73 1 Au 79 5.881734 0.086020 5.313587 11.0000 196.9666
74 1 Au 79 8.440833 1.791372 5.201366 11.0000 196.9666
75 1 Au 79 5.955692 6.040820 3.898916 11.0000 196.9666
76 1 Au 79 15.271619 -0.493375 4.906280 11.0000 196.9666
77 1 Au 79 15.894868 2.353782 4.986433 11.0000 196.9666
78 1 Au 79 14.732535 5.356415 4.795540 11.0000 196.9666
79 1 Au 79 6.009523 8.743128 4.527439 11.0000 196.9666
80 1 Au 79 5.729830 11.608767 4.612156 11.0000 196.9666
81 1 Au 79 6.013504 14.604493 4.225586 11.0000 196.9666
82 1 Au 79 15.838154 8.521956 4.741055 11.0000 196.9666
83 1 Au 79 14.091462 14.282714 5.597515 11.0000 196.9666
84 1 Au 79 14.055499 16.270889 7.657726 11.0000 196.9666
85 1 Au 79 11.384533 3.020937 5.813895 11.0000 196.9666
86 1 Au 79 8.375384 4.433689 4.715706 11.0000 196.9666
87 1 Au 79 8.275997 7.293148 4.860985 11.0000 196.9666
88 1 Au 79 21.390206 1.530455 6.663590 11.0000 196.9666
89 1 Au 79 18.569887 2.455803 6.220459 11.0000 196.9666
90 1 Au 79 18.344500 7.705066 5.334338 11.0000 196.9666
91 1 Au 79 8.325179 10.361935 4.781409 11.0000 196.9666
92 1 Au 79 8.392729 13.343648 4.682997 11.0000 196.9666
93 1 Au 79 8.870277 16.277957 5.910631 11.0000 196.9666
94 1 Au 79 17.703531 10.859111 5.209901 11.0000 196.9666
95 1 Au 79 14.845597 11.684155 4.231451 11.0000 196.9666
96 1 Au 79 19.430078 17.135850 5.711283 11.0000 196.9666
97 1 Au 79 6.693583 -1.923362 6.995778 11.0000 196.9666
98 1 Au 79 5.826118 3.018321 4.535098 11.0000 196.9666
99 1 Au 79 8.245037 4.700326 7.844374 11.0000 196.9666
100 1 Au 79 11.853675 0.031785 6.207049 11.0000 196.9666
101 1 Au 79 14.168201 2.148711 7.661563 11.0000 196.9666
102 1 Au 79 10.868062 5.832020 5.627263 11.0000 196.9666
103 1 Au 79 3.193786 11.594412 6.102520 11.0000 196.9666
104 1 Au 79 5.620816 10.709209 9.484308 11.0000 196.9666
105 1 Au 79 4.046085 14.190503 6.120247 11.0000 196.9666
106 1 Au 79 10.637858 9.151523 6.250164 11.0000 196.9666
107 1 Au 79 10.050672 11.785827 6.451275 11.0000 196.9666
108 1 Au 79 10.952082 14.446169 5.567898 11.0000 196.9666
109 1 Au 79 5.509415 4.039129 7.325986 11.0000 196.9666
110 1 Au 79 2.132242 4.729867 8.090027 11.0000 196.9666
111 1 Au 79 4.083832 6.131514 9.253778 11.0000 196.9666
112 1 Au 79 16.432052 0.578763 7.139071 11.0000 196.9666
113 1 Au 79 9.257353 7.184954 7.458605 11.0000 196.9666
114 1 Au 79 13.300821 9.458395 6.376343 11.0000 196.9666
115 1 Au 79 2.328096 7.573493 8.116642 11.0000 196.9666
116 1 Au 79 3.293815 13.327381 8.758276 11.0000 196.9666
117 1 Au 79 6.545274 12.703777 7.299227 11.0000 196.9666
118 1 Au 79 14.628966 8.930401 8.557211 11.0000 196.9666
119 1 Au 79 12.732596 12.036306 6.323923 11.0000 196.9666
120 1 Au 79 11.993427 18.778716 9.232982 11.0000 196.9666
121 1 Au 79 9.537397 0.858792 7.885784 11.0000 196.9666
122 1 Au 79 6.942269 1.509483 7.498618 11.0000 196.9666
123 1 Au 79 6.149378 3.933316 10.329550 11.0000 196.9666
124 1 Au 79 18.639424 -1.744467 7.826536 11.0000 196.9666
125 1 Au 79 16.629100 3.841681 7.958711 11.0000 196.9666
126 1 Au 79 17.554245 4.966628 5.318607 11.0000 196.9666
127 1 Au 79 6.600795 7.671530 9.798668 11.0000 196.9666
128 1 Au 79 4.434332 9.001206 6.688184 11.0000 196.9666
129 1 Au 79 7.841941 9.811835 7.376280 11.0000 196.9666
130 1 Au 79 17.245405 9.272243 7.894764 11.0000 196.9666
131 1 Au 79 15.242843 11.478621 7.197711 11.0000 196.9666
132 1 Au 79 16.107818 14.470716 7.212419 11.0000 196.9666
133 1 Au 79 1.875426 1.212261 9.017537 11.0000 196.9666
134 1 Au 79 3.704601 5.609814 5.953390 11.0000 196.9666
135 1 Au 79 2.717762 10.059244 8.693490 11.0000 196.9666
136 1 Au 79 11.358440 4.428840 8.660758 11.0000 196.9666
137 1 Au 79 13.839224 4.815662 7.476099 11.0000 196.9666
138 1 Au 79 16.202614 6.843861 6.968904 11.0000 196.9666
139 1 Au 79 1.416470 13.624330 5.236367 11.0000 196.9666
140 1 Au 79 0.961603 12.241772 7.617948 11.0000 196.9666
141 1 Au 79 4.622356 16.080331 8.606348 11.0000 196.9666
142 1 Au 79 12.220908 7.242112 7.543497 11.0000 196.9666
143 1 Au 79 6.399804 6.744570 6.893510 11.0000 196.9666
144 1 Au 79 8.946083 19.949287 9.944950 11.0000 196.9666
145 2 O 8 10.988322 3.179658 10.353702 6.0000 15.9994
146 2 O 8 7.078892 19.125049 9.861088 6.0000 15.9994
147 2 O 8 7.568098 9.530657 9.454414 6.0000 15.9994
148 2 O 8 5.819609 5.899117 10.648658 6.0000 15.9994
149 2 O 8 12.209188 16.747828 8.561929 6.0000 15.9994
150 2 O 8 2.653431 -0.500827 9.155856 6.0000 15.9994
151 2 O 8 1.108462 3.126752 9.225554 6.0000 15.9994
152 2 O 8 3.837607 11.446438 9.971592 6.0000 15.9994
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 200
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-06
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
added MOs 200 0
--------------------------------------------------------
Mixing method: BROYDEN_MIXING
charge density mixing in g-space
--------------------------------------------------------
Smear method: FERMI_DIRAC
Electronic temperature [K]: 2300.0
Electronic temperature [a.u.]: 7.28E-03
Accuracy threshold: 1.00E-10
--------------------------------------------------------
No outer SCF
LD| Gamma [1/fs] 1.000E-02
LD| Noisy Gamma [1/fs] 0.000E+00
LD| Shadow Gamma [1/fs] 0.000E+00
LD| Variance [a.u.] 1.267E-04
MD_PAR| Molecular dynamics protocol (MD input parameters)
MD_PAR| Ensemble type LANGEVIN
MD_PAR| Number of time steps 500
MD_PAR| Time step [fs] 2.000000
MD_PAR| Temperature [K] 1000.000000
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 10 AU_AIMD-MD.TRAJ-pos-1.xyz
MD_PAR| Velocities 1 AU_AIMD-vel-1.xyz
MD_PAR| Energies 1 AU_AIMD-1.ener
MD_PAR| Dump 10 AU_AIMD-MD.REST-1.restart
ROT| Rotational analysis information
ROT| Principal axes and moments of inertia [a.u.]
ROT| 1 2 3
ROT| Eigenvalues 6.27014753520E+09 6.80729693767E+09 1.01576766073E+10
ROT| x 0.866123758715 -0.481979509995 -0.132383482861
ROT| y -0.487498839255 -0.873055946188 -0.010871823670
ROT| z 0.110338190644 -0.073953139013 0.991138949348
ROT| Number of rotovibrational vectors 6
DOF| Calculation of degrees of freedom
DOF| Number of atoms 152
DOF| Number of intramolecular constraints 216
DOF| Number of intermolecular constraints 0
DOF| Invariants (translations + rotations) 3
DOF| Degrees of freedom 237
DOF| Restraints information
DOF| Number of intramolecular restraints 0
DOF| Number of intermolecular restraints 0
*** WARNING in motion/thermostat/thermostat_methods.F:276 :: Thermostat ***
*** for Particles has been defined but the ensemble provided does not ***
*** support thermostat for Particles! Ignoring thermostat input. ***
MD_VEL| Velocities initialization
MD_VEL| Initial temperature [K] 976.803892
MD_VEL| COM velocity -0.0000035158 0.0000078962 0.0000065075
Number of electrons: 1632
Number of occupied orbitals: 816
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Diag. 0.40E+00 31.9 0.60766064 -4913.3214321780 -4.91E+03
2 Broy./Diag. 0.40E+00 68.8 1.28730935 -4999.8478467732 -8.65E+01
3 Broy./Diag. 0.40E+00 70.6 1.23758593 -4952.8608717613 4.70E+01
4 Broy./Diag. 0.40E+00 70.9 0.44754501 -4916.2626123467 3.66E+01
5 Broy./Diag. 0.40E+00 71.4 0.12729893 -4913.5890020317 2.67E+00
6 Broy./Diag. 0.40E+00 69.0 0.18045978 -4912.6015448905 9.87E-01
7 Broy./Diag. 0.40E+00 71.4 0.17155033 -4912.0523295374 5.49E-01
8 Broy./Diag. 0.40E+00 71.8 0.08416155 -4911.8572991904 1.95E-01
9 Broy./Diag. 0.40E+00 72.6 0.05125121 -4911.5537182645 3.04E-01
10 Broy./Diag. 0.40E+00 72.1 0.01159459 -4911.6689645823 -1.15E-01
11 Broy./Diag. 0.40E+00 71.4 0.01149116 -4911.8132527974 -1.44E-01
12 Broy./Diag. 0.40E+00 71.3 0.00516560 -4911.7016771215 1.12E-01
13 Broy./Diag. 0.40E+00 71.7 0.00670175 -4911.6772650321 2.44E-02
14 Broy./Diag. 0.40E+00 70.7 0.00546716 -4911.6630222278 1.42E-02
15 Broy./Diag. 0.40E+00 71.1 0.00418170 -4911.6149304369 4.81E-02
16 Broy./Diag. 0.40E+00 74.9 0.00520770 -4911.6088770124 6.05E-03
17 Broy./Diag. 0.40E+00 50.0 0.00281956 -4911.6022566454 6.62E-03
18 Broy./Diag. 0.40E+00 72.1 0.00180774 -4911.5889680954 1.33E-02
19 Broy./Diag. 0.40E+00 73.1 0.00117202 -4911.5866693347 2.30E-03
20 Broy./Diag. 0.40E+00 73.4 0.00074868 -4911.5910918566 -4.42E-03
21 Broy./Diag. 0.40E+00 71.9 0.00055850 -4911.5835469491 7.54E-03
22 Broy./Diag. 0.40E+00 72.5 0.00044648 -4911.5884795437 -4.93E-03
23 Broy./Diag. 0.40E+00 70.2 0.00066147 -4911.5870464374 1.43E-03
24 Broy./Diag. 0.40E+00 71.6 0.00052890 -4911.5844456401 2.60E-03
25 Broy./Diag. 0.40E+00 71.1 0.00027373 -4911.5857034757 -1.26E-03
26 Broy./Diag. 0.40E+00 72.4 0.00029666 -4911.5868536196 -1.15E-03
27 Broy./Diag. 0.40E+00 74.0 0.00018332 -4911.5853991172 1.45E-03
28 Broy./Diag. 0.40E+00 70.5 0.00014829 -4911.5870534474 -1.65E-03
29 Broy./Diag. 0.40E+00 71.7 0.00013328 -4911.5878297978 -7.76E-04
30 Broy./Diag. 0.40E+00 71.2 0.00007796 -4911.5871850195 6.45E-04
31 Broy./Diag. 0.40E+00 70.5 0.00010181 -4911.5881195700 -9.35E-04
32 Broy./Diag. 0.40E+00 70.2 0.00006960 -4911.5885355762 -4.16E-04
33 Broy./Diag. 0.40E+00 71.2 0.00008891 -4911.5883471977 1.88E-04
34 Broy./Diag. 0.40E+00 71.8 0.00004461 -4911.5889913259 -6.44E-04
35 Broy./Diag. 0.40E+00 70.8 0.00003620 -4911.5890430304 -5.17E-05
36 Broy./Diag. 0.40E+00 70.7 0.00003147 -4911.5889301038 1.13E-04
37 Broy./Diag. 0.40E+00 71.0 0.00002173 -4911.5890650094 -1.35E-04
38 Broy./Diag. 0.40E+00 71.1 0.00002541 -4911.5891037367 -3.87E-05
39 Broy./Diag. 0.40E+00 71.6 0.00002183 -4911.5890297306 7.40E-05
40 Broy./Diag. 0.40E+00 69.5 0.00001546 -4911.5890912517 -6.15E-05
41 Broy./Diag. 0.40E+00 71.2 0.00001682 -4911.5890621417 2.91E-05
42 Broy./Diag. 0.40E+00 67.3 0.00001181 -4911.5890186763 4.35E-05
43 Broy./Diag. 0.40E+00 69.6 0.00000918 -4911.5890314594 -1.28E-05
44 Broy./Diag. 0.40E+00 70.5 0.00000688 -4911.5890321226 -6.63E-07
45 Broy./Diag. 0.40E+00 72.1 0.00000998 -4911.5889971148 3.50E-05
46 Broy./Diag. 0.40E+00 72.1 0.00000756 -4911.5890054546 -8.34E-06
47 Broy./Diag. 0.40E+00 72.2 0.00000354 -4911.5889809588 2.45E-05
48 Broy./Diag. 0.40E+00 71.5 0.00000440 -4911.5889663248 1.46E-05
49 Broy./Diag. 0.40E+00 71.6 0.00000292 -4911.5889632174 3.11E-06
50 Broy./Diag. 0.40E+00 71.3 0.00000293 -4911.5889513529 1.19E-05
51 Broy./Diag. 0.40E+00 71.8 0.00000251 -4911.5889377260 1.36E-05
52 Broy./Diag. 0.40E+00 72.5 0.00000282 -4911.5889373437 3.82E-07
53 Broy./Diag. 0.40E+00 73.2 0.00000183 -4911.5889251791 1.22E-05
54 Broy./Diag. 0.40E+00 72.0 0.00000157 -4911.5889203712 4.81E-06
55 Broy./Diag. 0.40E+00 72.7 0.00000160 -4911.5889246209 -4.25E-06
56 Broy./Diag. 0.40E+00 71.6 0.00000118 -4911.5889150912 9.53E-06
57 Broy./Diag. 0.40E+00 71.9 0.00000091 -4911.5889157799 -6.89E-07
*** SCF run converged in 57 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008257447003
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.03295054534919
Hartree energy: 1781.28563731276336
Exchange-correlation energy: -779.58454906420684
Electronic entropic energy: -0.23261466276790
Fermi energy: 0.08796669553905
Total energy: -4911.58891577989198
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.588928237038999
MD_INI| MD initialization
MD_INI| Potential energy [hartree] -0.491158892824E+04
MD_INI| Kinetic energy [hartree] 0.368089603128E+00
MD_INI| Temperature [K] 980.872277
MD_INI| Cell volume [bohr^3] 3.368836789525E+04
MD_INI| Cell volume [ang^3] 4.992101011065E+03
MD_INI| Cell lengths [bohr] 3.22968369E+01 3.22968369E+01 3.22968369E+01
MD_INI| Cell lengths [ang] 1.70907500E+01 1.70907500E+01 1.70907500E+01
MD_INI| Cell angles [deg] 9.00000000E+01 9.00000000E+01 9.00000000E+01
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 68.3 0.02343082 -4911.5858290992 -4.91E+03
2 Broy./Diag. 0.40E+00 72.4 0.03068240 -4911.5906305933 -4.80E-03
3 Broy./Diag. 0.40E+00 72.6 0.03870258 -4911.6485621419 -5.79E-02
4 Broy./Diag. 0.40E+00 72.5 0.02028643 -4911.5535008975 9.51E-02
5 Broy./Diag. 0.40E+00 72.1 0.00207799 -4911.5946445488 -4.11E-02
6 Broy./Diag. 0.40E+00 72.0 0.00235867 -4911.6103117686 -1.57E-02
7 Broy./Diag. 0.40E+00 71.1 0.00142347 -4911.5816403813 2.87E-02
8 Broy./Diag. 0.40E+00 70.3 0.00052210 -4911.5919108306 -1.03E-02
9 Broy./Diag. 0.40E+00 73.6 0.00016254 -4911.5915500873 3.61E-04
10 Broy./Diag. 0.40E+00 66.2 0.00022558 -4911.5906817294 8.68E-04
11 Broy./Diag. 0.40E+00 68.5 0.00020880 -4911.5907519053 -7.02E-05
12 Broy./Diag. 0.40E+00 70.2 0.00009224 -4911.5901311538 6.21E-04
13 Broy./Diag. 0.40E+00 71.3 0.00011831 -4911.5895313642 6.00E-04
14 Broy./Diag. 0.40E+00 71.2 0.00010772 -4911.5900341941 -5.03E-04
15 Broy./Diag. 0.40E+00 71.3 0.00005376 -4911.5890887906 9.45E-04
16 Broy./Diag. 0.40E+00 67.0 0.00005031 -4911.5889124724 1.76E-04
17 Broy./Diag. 0.40E+00 70.9 0.00003557 -4911.5889487541 -3.63E-05
18 Broy./Diag. 0.40E+00 71.5 0.00001881 -4911.5888650817 8.37E-05
19 Broy./Diag. 0.40E+00 71.9 0.00001684 -4911.5887552500 1.10E-04
20 Broy./Diag. 0.40E+00 72.2 0.00001681 -4911.5888321148 -7.69E-05
21 Broy./Diag. 0.40E+00 72.4 0.00000922 -4911.5887237762 1.08E-04
22 Broy./Diag. 0.40E+00 71.0 0.00000806 -4911.5887438925 -2.01E-05
23 Broy./Diag. 0.40E+00 70.9 0.00000763 -4911.5887492367 -5.34E-06
24 Broy./Diag. 0.40E+00 68.9 0.00000541 -4911.5887507102 -1.47E-06
25 Broy./Diag. 0.40E+00 74.5 0.00000337 -4911.5887425978 8.11E-06
26 Broy./Diag. 0.40E+00 72.1 0.00000416 -4911.5887579747 -1.54E-05
27 Broy./Diag. 0.40E+00 70.6 0.00000381 -4911.5887528777 5.10E-06
28 Broy./Diag. 0.40E+00 71.4 0.00000328 -4911.5887703601 -1.75E-05
29 Broy./Diag. 0.40E+00 71.5 0.00000193 -4911.5887680886 2.27E-06
30 Broy./Diag. 0.40E+00 71.6 0.00000215 -4911.5887795409 -1.15E-05
31 Broy./Diag. 0.40E+00 71.8 0.00000165 -4911.5887822412 -2.70E-06
32 Broy./Diag. 0.40E+00 84.4 0.00000155 -4911.5887876945 -5.45E-06
33 Broy./Diag. 0.40E+00 70.1 0.00000158 -4911.5887908545 -3.16E-06
34 Broy./Diag. 0.40E+00 72.8 0.00000110 -4911.5887999357 -9.08E-06
35 Broy./Diag. 0.40E+00 55.9 0.00000079 -4911.5887951817 4.75E-06
*** SCF run converged in 35 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008250578713
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.05529674235913
Hartree energy: 1781.27013062771584
Exchange-correlation energy: -779.59160521301021
Electronic entropic energy: -0.23227734060313
Fermi energy: 0.08802241080983
Total energy: -4911.58879518174945
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.588801167205020
MD| ***************************************************************************
MD| Step number 281
MD| Time [fs] 562.000000
MD| Conserved quantity [hartree] -0.491121057955E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 6541.636376 329.686413
MD| Energy drift per atom [K] 0.226258989712E+03 0.142561527116E+03
MD| Potential energy [hartree] -0.491158880117E+04 -0.491162424427E+04
MD| Kinetic energy [hartree] 0.378221621997E+00 0.373355166423E+00
MD| Temperature [K] 1007.871726 994.903766
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 69.2 0.02790914 -4911.5864677091 -4.91E+03
2 Broy./Diag. 0.40E+00 71.4 0.05656396 -4911.5919668363 -5.50E-03
3 Broy./Diag. 0.40E+00 71.3 0.05727008 -4911.6461742956 -5.42E-02
4 Broy./Diag. 0.40E+00 71.7 0.01964994 -4911.5564513641 8.97E-02
5 Broy./Diag. 0.40E+00 72.0 0.00725538 -4911.5951838240 -3.87E-02
6 Broy./Diag. 0.40E+00 71.5 0.00505016 -4911.5961480626 -9.64E-04
7 Broy./Diag. 0.40E+00 71.0 0.00129633 -4911.5920965935 4.05E-03
8 Broy./Diag. 0.40E+00 71.4 0.00068833 -4911.5902423769 1.85E-03
9 Broy./Diag. 0.40E+00 71.7 0.00033147 -4911.5921158338 -1.87E-03
10 Broy./Diag. 0.40E+00 73.4 0.00024981 -4911.5893305692 2.79E-03
11 Broy./Diag. 0.40E+00 70.3 0.00015054 -4911.5911787115 -1.85E-03
12 Broy./Diag. 0.40E+00 71.6 0.00019077 -4911.5899833584 1.20E-03
13 Broy./Diag. 0.40E+00 71.7 0.00014355 -4911.5896851278 2.98E-04
14 Broy./Diag. 0.40E+00 69.5 0.00009883 -4911.5894491902 2.36E-04
15 Broy./Diag. 0.40E+00 70.4 0.00007151 -4911.5896071275 -1.58E-04
16 Broy./Diag. 0.40E+00 71.7 0.00006764 -4911.5887140122 8.93E-04
17 Broy./Diag. 0.40E+00 71.5 0.00004042 -4911.5890930045 -3.79E-04
18 Broy./Diag. 0.40E+00 72.3 0.00002966 -4911.5888194811 2.74E-04
19 Broy./Diag. 0.40E+00 71.2 0.00003046 -4911.5887298695 8.96E-05
20 Broy./Diag. 0.40E+00 66.4 0.00002009 -4911.5887369611 -7.09E-06
21 Broy./Diag. 0.40E+00 49.8 0.00001268 -4911.5887854178 -4.85E-05
22 Broy./Diag. 0.40E+00 70.5 0.00001010 -4911.5886538300 1.32E-04
23 Broy./Diag. 0.40E+00 70.2 0.00000914 -4911.5887391260 -8.53E-05
24 Broy./Diag. 0.40E+00 69.9 0.00000673 -4911.5887058352 3.33E-05
25 Broy./Diag. 0.40E+00 72.8 0.00000617 -4911.5886889505 1.69E-05
26 Broy./Diag. 0.40E+00 69.6 0.00000495 -4911.5887054163 -1.65E-05
27 Broy./Diag. 0.40E+00 72.4 0.00000404 -4911.5887203010 -1.49E-05
28 Broy./Diag. 0.40E+00 72.7 0.00000267 -4911.5886881644 3.21E-05
29 Broy./Diag. 0.40E+00 71.5 0.00000330 -4911.5887246633 -3.65E-05
30 Broy./Diag. 0.40E+00 72.0 0.00000183 -4911.5887136548 1.10E-05
31 Broy./Diag. 0.40E+00 72.0 0.00000217 -4911.5887154416 -1.79E-06
32 Broy./Diag. 0.40E+00 71.7 0.00000190 -4911.5887235533 -8.11E-06
33 Broy./Diag. 0.40E+00 72.1 0.00000160 -4911.5887307418 -7.19E-06
34 Broy./Diag. 0.40E+00 72.0 0.00000115 -4911.5887220920 8.65E-06
35 Broy./Diag. 0.40E+00 72.0 0.00000094 -4911.5887351029 -1.30E-05
*** SCF run converged in 35 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008243948175
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.07247713007291
Hartree energy: 1781.25771437968160
Exchange-correlation energy: -779.59656907458191
Electronic entropic energy: -0.23201745412029
Fermi energy: 0.08806961291909
Total energy: -4911.58873510286412
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.588736278605211
MD| ***************************************************************************
MD| Step number 282
MD| Time [fs] 564.000000
MD| Conserved quantity [hartree] -0.491121929650E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 2512.238062 337.425958
MD| Energy drift per atom [K] 0.208149814030E+03 0.142794109694E+03
MD| Potential energy [hartree] -0.491158873628E+04 -0.491162411836E+04
MD| Kinetic energy [hartree] 0.369439774256E+00 0.373341282053E+00
MD| Temperature [K] 984.470166 994.866767
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 65.1 0.02543017 -4911.5862966722 -4.91E+03
2 Broy./Diag. 0.40E+00 71.5 0.06107181 -4911.5920288839 -5.73E-03
3 Broy./Diag. 0.40E+00 71.1 0.05968270 -4911.6218275387 -2.98E-02
4 Broy./Diag. 0.40E+00 70.7 0.01947026 -4911.5621619310 5.97E-02
5 Broy./Diag. 0.40E+00 70.7 0.00751266 -4911.5968258643 -3.47E-02
6 Broy./Diag. 0.40E+00 71.5 0.00540590 -4911.5855104006 1.13E-02
7 Broy./Diag. 0.40E+00 71.0 0.00154879 -4911.5911015097 -5.59E-03
8 Broy./Diag. 0.40E+00 71.8 0.00082195 -4911.5910906701 1.08E-05
9 Broy./Diag. 0.40E+00 71.6 0.00043384 -4911.5907342365 3.56E-04
10 Broy./Diag. 0.40E+00 71.2 0.00028975 -4911.5881745008 2.56E-03
11 Broy./Diag. 0.40E+00 71.3 0.00011629 -4911.5902411030 -2.07E-03
12 Broy./Diag. 0.40E+00 72.3 0.00017808 -4911.5892667580 9.74E-04
13 Broy./Diag. 0.40E+00 71.4 0.00014835 -4911.5892084195 5.83E-05
14 Broy./Diag. 0.40E+00 72.3 0.00008547 -4911.5889698445 2.39E-04
15 Broy./Diag. 0.40E+00 66.4 0.00006939 -4911.5889976572 -2.78E-05
16 Broy./Diag. 0.40E+00 69.0 0.00006739 -4911.5884159285 5.82E-04
17 Broy./Diag. 0.40E+00 70.2 0.00002939 -4911.5887983000 -3.82E-04
18 Broy./Diag. 0.40E+00 71.1 0.00002238 -4911.5885061552 2.92E-04
19 Broy./Diag. 0.40E+00 71.0 0.00002526 -4911.5884433333 6.28E-05
20 Broy./Diag. 0.40E+00 70.5 0.00001762 -4911.5884769911 -3.37E-05
21 Broy./Diag. 0.40E+00 43.0 0.00001096 -4911.5884936879 -1.67E-05
22 Broy./Diag. 0.40E+00 71.3 0.00000893 -4911.5883972803 9.64E-05
23 Broy./Diag. 0.40E+00 71.9 0.00000617 -4911.5884726753 -7.54E-05
24 Broy./Diag. 0.40E+00 73.0 0.00000555 -4911.5884389297 3.37E-05
25 Broy./Diag. 0.40E+00 72.9 0.00000400 -4911.5884220409 1.69E-05
26 Broy./Diag. 0.40E+00 74.3 0.00000437 -4911.5884402746 -1.82E-05
27 Broy./Diag. 0.40E+00 72.7 0.00000400 -4911.5884482243 -7.95E-06
28 Broy./Diag. 0.40E+00 72.9 0.00000233 -4911.5884218695 2.64E-05
29 Broy./Diag. 0.40E+00 73.3 0.00000237 -4911.5884494949 -2.76E-05
30 Broy./Diag. 0.40E+00 72.0 0.00000169 -4911.5884404365 9.06E-06
31 Broy./Diag. 0.40E+00 73.6 0.00000154 -4911.5884402388 1.98E-07
32 Broy./Diag. 0.40E+00 73.0 0.00000153 -4911.5884470240 -6.79E-06
33 Broy./Diag. 0.40E+00 73.8 0.00000156 -4911.5884513849 -4.36E-06
34 Broy./Diag. 0.40E+00 70.3 0.00000105 -4911.5884442034 7.18E-06
35 Broy./Diag. 0.40E+00 73.2 0.00000067 -4911.5884528843 -8.68E-06
*** SCF run converged in 35 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008239209378
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.08745411502605
Hartree energy: 1781.24653313507724
Exchange-correlation energy: -779.60026145458403
Electronic entropic energy: -0.23183855576018
Fermi energy: 0.08811032160996
Total energy: -4911.58845288430621
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.588454316582101
MD| ***************************************************************************
MD| Step number 283
MD| Time [fs] 566.000000
MD| Conserved quantity [hartree] -0.491122189463E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 2509.083004 345.099658
MD| Energy drift per atom [K] 0.202752295771E+03 0.143005976076E+03
MD| Potential energy [hartree] -0.491158845432E+04 -0.491162399233E+04
MD| Kinetic energy [hartree] 0.366559684800E+00 0.373317318812E+00
MD| Temperature [K] 976.795404 994.802911
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 70.6 0.02144372 -4911.5857282772 -4.91E+03
2 Broy./Diag. 0.40E+00 72.9 0.05555564 -4911.6046243208 -1.89E-02
3 Broy./Diag. 0.40E+00 71.2 0.05429183 -4911.5916007044 1.30E-02
4 Broy./Diag. 0.40E+00 72.8 0.01799468 -4911.5723199719 1.93E-02
5 Broy./Diag. 0.40E+00 63.3 0.00691390 -4911.5974149362 -2.51E-02
6 Broy./Diag. 0.40E+00 69.1 0.00527715 -4911.5777312523 1.97E-02
7 Broy./Diag. 0.40E+00 72.0 0.00184281 -4911.5906016019 -1.29E-02
8 Broy./Diag. 0.40E+00 72.9 0.00081586 -4911.5913403906 -7.39E-04
9 Broy./Diag. 0.40E+00 72.9 0.00043307 -4911.5895676498 1.77E-03
10 Broy./Diag. 0.40E+00 71.6 0.00029546 -4911.5873945243 2.17E-03
11 Broy./Diag. 0.40E+00 71.2 0.00009561 -4911.5893678048 -1.97E-03
12 Broy./Diag. 0.40E+00 71.1 0.00015541 -4911.5883313167 1.04E-03
13 Broy./Diag. 0.40E+00 71.8 0.00015541 -4911.5885578835 -2.27E-04
14 Broy./Diag. 0.40E+00 72.0 0.00010202 -4911.5882221038 3.36E-04
15 Broy./Diag. 0.40E+00 72.1 0.00006000 -4911.5880864373 1.36E-04
16 Broy./Diag. 0.40E+00 71.8 0.00006810 -4911.5877911915 2.95E-04
17 Broy./Diag. 0.40E+00 71.5 0.00003350 -4911.5881393489 -3.48E-04
18 Broy./Diag. 0.40E+00 71.5 0.00001473 -4911.5877791980 3.60E-04
19 Broy./Diag. 0.40E+00 71.0 0.00002011 -4911.5878030870 -2.39E-05
20 Broy./Diag. 0.40E+00 70.4 0.00001913 -4911.5877908435 1.22E-05
21 Broy./Diag. 0.40E+00 69.8 0.00001329 -4911.5877754717 1.54E-05
22 Broy./Diag. 0.40E+00 71.0 0.00000637 -4911.5877417631 3.37E-05
23 Broy./Diag. 0.40E+00 70.2 0.00000564 -4911.5877963537 -5.46E-05
24 Broy./Diag. 0.40E+00 71.0 0.00000369 -4911.5877391080 5.72E-05
25 Broy./Diag. 0.40E+00 70.7 0.00000272 -4911.5877587742 -1.97E-05
26 Broy./Diag. 0.40E+00 71.1 0.00000455 -4911.5877617401 -2.97E-06
27 Broy./Diag. 0.40E+00 71.4 0.00000434 -4911.5877609801 7.60E-07
28 Broy./Diag. 0.40E+00 66.0 0.00000293 -4911.5877577087 3.27E-06
29 Broy./Diag. 0.40E+00 69.7 0.00000202 -4911.5877751783 -1.75E-05
30 Broy./Diag. 0.40E+00 71.7 0.00000137 -4911.5877569120 1.83E-05
31 Broy./Diag. 0.40E+00 67.5 0.00000091 -4911.5877684020 -1.15E-05
*** SCF run converged in 31 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008236548580
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.10575728693766
Hartree energy: 1781.23335192359673
Exchange-correlation energy: -779.60480937818238
Electronic entropic energy: -0.23172807392431
Fermi energy: 0.08815239866786
Total energy: -4911.58776840197970
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.587775361476815
MD| ***************************************************************************
MD| Step number 284
MD| Time [fs] 568.000000
MD| Conserved quantity [hartree] -0.491124374201E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 2230.390206 351.738005
MD| Energy drift per atom [K] 0.157365137312E+03 0.143056536503E+03
MD| Potential energy [hartree] -0.491158777536E+04 -0.491162386481E+04
MD| Kinetic energy [hartree] 0.344033351726E+00 0.373214206252E+00
MD| Temperature [K] 916.768021 994.528140
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 69.5 0.01885692 -4911.5849961428 -4.91E+03
2 Broy./Diag. 0.40E+00 70.6 0.04634038 -4911.6212750433 -3.63E-02
3 Broy./Diag. 0.40E+00 68.5 0.04554545 -4911.5580328984 6.32E-02
4 Broy./Diag. 0.40E+00 70.8 0.01538552 -4911.5775884744 -1.96E-02
5 Broy./Diag. 0.40E+00 62.8 0.00670172 -4911.6015394205 -2.40E-02
6 Broy./Diag. 0.40E+00 70.9 0.00514947 -4911.5660068309 3.55E-02
7 Broy./Diag. 0.40E+00 71.0 0.00215085 -4911.5896908892 -2.37E-02
8 Broy./Diag. 0.40E+00 71.7 0.00089569 -4911.5919876256 -2.30E-03
9 Broy./Diag. 0.40E+00 72.1 0.00036864 -4911.5876177725 4.37E-03
10 Broy./Diag. 0.40E+00 72.5 0.00027931 -4911.5865396869 1.08E-03
11 Broy./Diag. 0.40E+00 71.6 0.00007374 -4911.5878677082 -1.33E-03
12 Broy./Diag. 0.40E+00 72.1 0.00011633 -4911.5869107030 9.57E-04
13 Broy./Diag. 0.40E+00 70.6 0.00014592 -4911.5875327526 -6.22E-04
14 Broy./Diag. 0.40E+00 69.7 0.00011708 -4911.5871338964 3.99E-04
15 Broy./Diag. 0.40E+00 71.5 0.00006143 -4911.5868442878 2.90E-04
16 Broy./Diag. 0.40E+00 72.4 0.00005689 -4911.5868693600 -2.51E-05
17 Broy./Diag. 0.40E+00 71.4 0.00003837 -4911.5871473800 -2.78E-04
18 Broy./Diag. 0.40E+00 71.8 0.00001493 -4911.5868164381 3.31E-04
19 Broy./Diag. 0.40E+00 71.7 0.00001369 -4911.5868795956 -6.32E-05
20 Broy./Diag. 0.40E+00 72.6 0.00001182 -4911.5868981213 -1.85E-05
21 Broy./Diag. 0.40E+00 71.4 0.00001293 -4911.5868162837 8.18E-05
22 Broy./Diag. 0.40E+00 71.1 0.00000919 -4911.5868452128 -2.89E-05
23 Broy./Diag. 0.40E+00 70.8 0.00000683 -4911.5868900065 -4.48E-05
24 Broy./Diag. 0.40E+00 69.6 0.00000309 -4911.5868172096 7.28E-05
25 Broy./Diag. 0.40E+00 65.3 0.00000256 -4911.5868489018 -3.17E-05
26 Broy./Diag. 0.40E+00 72.0 0.00000304 -4911.5868510105 -2.11E-06
27 Broy./Diag. 0.40E+00 72.1 0.00000259 -4911.5868311328 1.99E-05
28 Broy./Diag. 0.40E+00 71.3 0.00000346 -4911.5868468744 -1.57E-05
29 Broy./Diag. 0.40E+00 56.7 0.00000299 -4911.5868581041 -1.12E-05
30 Broy./Diag. 0.40E+00 70.6 0.00000130 -4911.5868374305 2.07E-05
31 Broy./Diag. 0.40E+00 71.6 0.00000095 -4911.5868494129 -1.20E-05
*** SCF run converged in 31 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008235327991
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.12365229641910
Hartree energy: 1781.22074272432496
Exchange-correlation energy: -779.60920705576996
Electronic entropic energy: -0.23169721557402
Fermi energy: 0.08818739746988
Total energy: -4911.58684941289266
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.586851044783543
MD| ***************************************************************************
MD| Step number 285
MD| Time [fs] 570.000000
MD| Conserved quantity [hartree] -0.491125149398E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 2223.851846 358.306825
MD| Energy drift per atom [K] 0.141260700433E+03 0.143050235323E+03
MD| Potential energy [hartree] -0.491158685104E+04 -0.491162373494E+04
MD| Kinetic energy [hartree] 0.335357068806E+00 0.373081374191E+00
MD| Temperature [K] 893.647766 994.174174
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 69.0 0.01725733 -4911.5842773923 -4.91E+03
2 Broy./Diag. 0.40E+00 71.9 0.04651101 -4911.6060607982 -2.18E-02
3 Broy./Diag. 0.40E+00 72.6 0.04469829 -4911.5544358803 5.16E-02
4 Broy./Diag. 0.40E+00 73.0 0.01513941 -4911.5759060021 -2.15E-02
5 Broy./Diag. 0.40E+00 71.3 0.00309551 -4911.5979958008 -2.21E-02
6 Broy./Diag. 0.40E+00 71.4 0.00254390 -4911.5650395329 3.30E-02
7 Broy./Diag. 0.40E+00 70.0 0.00202198 -4911.5908726204 -2.58E-02
8 Broy./Diag. 0.40E+00 69.3 0.00123627 -4911.5871070474 3.77E-03
9 Broy./Diag. 0.40E+00 69.9 0.00032883 -4911.5862554124 8.52E-04
10 Broy./Diag. 0.40E+00 72.1 0.00018326 -4911.5855766148 6.79E-04
11 Broy./Diag. 0.40E+00 73.2 0.00009417 -4911.5864682889 -8.92E-04
12 Broy./Diag. 0.40E+00 71.6 0.00008348 -4911.5856854276 7.83E-04
13 Broy./Diag. 0.40E+00 72.5 0.00011011 -4911.5862928626 -6.07E-04
14 Broy./Diag. 0.40E+00 72.4 0.00012129 -4911.5860463248 2.47E-04
15 Broy./Diag. 0.40E+00 72.6 0.00009910 -4911.5858957440 1.51E-04
16 Broy./Diag. 0.40E+00 71.5 0.00005347 -4911.5858794088 1.63E-05
17 Broy./Diag. 0.40E+00 71.3 0.00002669 -4911.5861707216 -2.91E-04
18 Broy./Diag. 0.40E+00 68.2 0.00002260 -4911.5859454158 2.25E-04
19 Broy./Diag. 0.40E+00 68.0 0.00001717 -4911.5860157191 -7.03E-05
20 Broy./Diag. 0.40E+00 71.4 0.00001623 -4911.5860358239 -2.01E-05
21 Broy./Diag. 0.40E+00 72.9 0.00001668 -4911.5859796756 5.61E-05
22 Broy./Diag. 0.40E+00 72.4 0.00001037 -4911.5859942789 -1.46E-05
23 Broy./Diag. 0.40E+00 71.5 0.00000678 -4911.5860437883 -4.95E-05
24 Broy./Diag. 0.40E+00 70.5 0.00000282 -4911.5859862720 5.75E-05
25 Broy./Diag. 0.40E+00 69.6 0.00000355 -4911.5860097719 -2.35E-05
26 Broy./Diag. 0.40E+00 72.3 0.00000419 -4911.5860087370 1.03E-06
27 Broy./Diag. 0.40E+00 72.1 0.00000416 -4911.5859931771 1.56E-05
28 Broy./Diag. 0.40E+00 71.7 0.00000380 -4911.5860034650 -1.03E-05
29 Broy./Diag. 0.40E+00 73.2 0.00000246 -4911.5860170641 -1.36E-05
30 Broy./Diag. 0.40E+00 71.6 0.00000103 -4911.5859973414 1.97E-05
31 Broy./Diag. 0.40E+00 72.0 0.00000096 -4911.5860068736 -9.53E-06
*** SCF run converged in 31 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008234814883
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.13579264525288
Hartree energy: 1781.21208907015625
Exchange-correlation energy: -779.61187068986453
Electronic entropic energy: -0.23167773371453
Fermi energy: 0.08821076499223
Total energy: -4911.58600687355465
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.586001983543611
MD| ***************************************************************************
MD| Step number 286
MD| Time [fs] 572.000000
MD| Conserved quantity [hartree] -0.491125979751E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 2248.089026 364.914455
MD| Energy drift per atom [K] 0.124010404728E+03 0.142983662489E+03
MD| Potential energy [hartree] -0.491158600198E+04 -0.491162360300E+04
MD| Kinetic energy [hartree] 0.326204475397E+00 0.372917468950E+00
MD| Temperature [K] 869.258256 993.737405
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 67.5 0.01443410 -4911.5835522893 -4.91E+03
2 Broy./Diag. 0.40E+00 61.5 0.04233565 -4911.5921680741 -8.62E-03
3 Broy./Diag. 0.40E+00 71.1 0.04108274 -4911.5635528607 2.86E-02
4 Broy./Diag. 0.40E+00 72.4 0.01464287 -4911.5735053503 -9.95E-03
5 Broy./Diag. 0.40E+00 72.1 0.00332831 -4911.5944598813 -2.10E-02
6 Broy./Diag. 0.40E+00 71.7 0.00222193 -4911.5692884140 2.52E-02
7 Broy./Diag. 0.40E+00 71.5 0.00107843 -4911.5885424069 -1.93E-02
8 Broy./Diag. 0.40E+00 71.5 0.00063938 -4911.5858228192 2.72E-03
9 Broy./Diag. 0.40E+00 72.5 0.00024905 -4911.5848948320 9.28E-04
10 Broy./Diag. 0.40E+00 70.1 0.00017465 -4911.5851950264 -3.00E-04
11 Broy./Diag. 0.40E+00 71.5 0.00014112 -4911.5850913975 1.04E-04
12 Broy./Diag. 0.40E+00 67.7 0.00011352 -4911.5850058049 8.56E-05
13 Broy./Diag. 0.40E+00 67.0 0.00008705 -4911.5851113239 -1.06E-04
14 Broy./Diag. 0.40E+00 72.4 0.00006245 -4911.5852215244 -1.10E-04
15 Broy./Diag. 0.40E+00 71.8 0.00004741 -4911.5849648546 2.57E-04
16 Broy./Diag. 0.40E+00 72.0 0.00004494 -4911.5852614588 -2.97E-04
17 Broy./Diag. 0.40E+00 70.8 0.00003254 -4911.5851908396 7.06E-05
18 Broy./Diag. 0.40E+00 72.1 0.00002779 -4911.5852162609 -2.54E-05
19 Broy./Diag. 0.40E+00 71.4 0.00001910 -4911.5852015691 1.47E-05
20 Broy./Diag. 0.40E+00 72.9 0.00001348 -4911.5852449539 -4.34E-05
21 Broy./Diag. 0.40E+00 73.1 0.00000778 -4911.5851977551 4.72E-05
22 Broy./Diag. 0.40E+00 73.1 0.00000633 -4911.5852345267 -3.68E-05
23 Broy./Diag. 0.40E+00 72.8 0.00000695 -4911.5852203095 1.42E-05
24 Broy./Diag. 0.40E+00 72.5 0.00000528 -4911.5852302525 -9.94E-06
25 Broy./Diag. 0.40E+00 72.8 0.00000445 -4911.5852218074 8.45E-06
26 Broy./Diag. 0.40E+00 71.2 0.00000307 -4911.5852318144 -1.00E-05
27 Broy./Diag. 0.40E+00 70.1 0.00000271 -4911.5852229178 8.90E-06
28 Broy./Diag. 0.40E+00 72.6 0.00000206 -4911.5852292143 -6.30E-06
29 Broy./Diag. 0.40E+00 72.5 0.00000236 -4911.5852208210 8.39E-06
30 Broy./Diag. 0.40E+00 72.6 0.00000211 -4911.5852271137 -6.29E-06
31 Broy./Diag. 0.40E+00 72.0 0.00000153 -4911.5852189073 8.21E-06
32 Broy./Diag. 0.40E+00 71.6 0.00000139 -4911.5852201299 -1.22E-06
33 Broy./Diag. 0.40E+00 72.2 0.00000110 -4911.5852175828 2.55E-06
34 Broy./Diag. 0.40E+00 72.4 0.00000073 -4911.5852176503 -6.75E-08
*** SCF run converged in 34 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008234397992
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.14475261424468
Hartree energy: 1781.20545389783274
Exchange-correlation energy: -779.61345687629114
Electronic entropic energy: -0.23162711450197
Fermi energy: 0.08822771038181
Total energy: -4911.58521765027854
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.585217146327523
MD| ***************************************************************************
MD| Step number 287
MD| Time [fs] 574.000000
MD| Conserved quantity [hartree] -0.491126365564E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 2461.194721 372.218568
MD| Energy drift per atom [K] 0.115995268958E+03 0.142889626275E+03
MD| Potential energy [hartree] -0.491158521715E+04 -0.491162346926E+04
MD| Kinetic energy [hartree] 0.321561505030E+00 0.372738528309E+00
MD| Temperature [K] 856.885831 993.260570
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 68.8 0.01528079 -4911.5831902929 -4.91E+03
2 Broy./Diag. 0.40E+00 70.0 0.03859892 -4911.5853633380 -2.17E-03
3 Broy./Diag. 0.40E+00 64.9 0.03918210 -4911.5642249848 2.11E-02
4 Broy./Diag. 0.40E+00 70.7 0.01521988 -4911.5701598630 -5.93E-03
5 Broy./Diag. 0.40E+00 71.6 0.00338078 -4911.5935186236 -2.34E-02
6 Broy./Diag. 0.40E+00 71.3 0.00228088 -4911.5675810787 2.59E-02
7 Broy./Diag. 0.40E+00 70.9 0.00188083 -4911.5893223441 -2.17E-02
8 Broy./Diag. 0.40E+00 71.5 0.00119916 -4911.5831368224 6.19E-03
9 Broy./Diag. 0.40E+00 68.8 0.00025334 -4911.5845947298 -1.46E-03
10 Broy./Diag. 0.40E+00 71.0 0.00015679 -4911.5844182184 1.77E-04
11 Broy./Diag. 0.40E+00 70.5 0.00007770 -4911.5845200751 -1.02E-04
12 Broy./Diag. 0.40E+00 71.3 0.00008363 -4911.5843975465 1.23E-04
13 Broy./Diag. 0.40E+00 71.3 0.00010159 -4911.5846437495 -2.46E-04
14 Broy./Diag. 0.40E+00 72.6 0.00012004 -4911.5845207559 1.23E-04
15 Broy./Diag. 0.40E+00 70.3 0.00009245 -4911.5847043159 -1.84E-04
16 Broy./Diag. 0.40E+00 70.8 0.00003677 -4911.5846410224 6.33E-05
17 Broy./Diag. 0.40E+00 69.6 0.00002305 -4911.5847925702 -1.52E-04
18 Broy./Diag. 0.40E+00 70.0 0.00001414 -4911.5847622700 3.03E-05
19 Broy./Diag. 0.40E+00 70.4 0.00001519 -4911.5847742880 -1.20E-05
20 Broy./Diag. 0.40E+00 70.0 0.00001672 -4911.5848069865 -3.27E-05
21 Broy./Diag. 0.40E+00 70.9 0.00001567 -4911.5848191311 -1.21E-05
22 Broy./Diag. 0.40E+00 70.9 0.00000799 -4911.5847901272 2.90E-05
23 Broy./Diag. 0.40E+00 70.9 0.00000492 -4911.5848215297 -3.14E-05
24 Broy./Diag. 0.40E+00 70.6 0.00000219 -4911.5848067000 1.48E-05
25 Broy./Diag. 0.40E+00 71.7 0.00000309 -4911.5848057530 9.47E-07
26 Broy./Diag. 0.40E+00 70.0 0.00000411 -4911.5848120747 -6.32E-06
27 Broy./Diag. 0.40E+00 70.5 0.00000390 -4911.5848129401 -8.65E-07
28 Broy./Diag. 0.40E+00 65.3 0.00000295 -4911.5848023586 1.06E-05
29 Broy./Diag. 0.40E+00 68.8 0.00000150 -4911.5848101965 -7.84E-06
30 Broy./Diag. 0.40E+00 71.0 0.00000101 -4911.5848035918 6.60E-06
31 Broy./Diag. 0.40E+00 70.9 0.00000110 -4911.5848008682 2.72E-06
32 Broy./Diag. 0.40E+00 71.1 0.00000139 -4911.5848002513 6.17E-07
33 Broy./Diag. 0.40E+00 71.6 0.00000178 -4911.5848002271 2.41E-08
34 Broy./Diag. 0.40E+00 72.5 0.00000110 -4911.5847938655 6.36E-06
35 Broy./Diag. 0.40E+00 70.4 0.00000060 -4911.5847959459 -2.08E-06
*** SCF run converged in 35 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008232454895
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.14759395656347
Hartree energy: 1781.20219615053520
Exchange-correlation energy: -779.61269988694153
Electronic entropic energy: -0.23154597365320
Fermi energy: 0.08823473440810
Total energy: -4911.58479594592427
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.584795748170109
MD| ***************************************************************************
MD| Step number 288
MD| Time [fs] 576.000000
MD| Conserved quantity [hartree] -0.491127936656E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 2506.076135 379.627795
MD| Energy drift per atom [K] 0.833563792599E+02 0.142682913612E+03
MD| Potential energy [hartree] -0.491158479575E+04 -0.491162333497E+04
MD| Kinetic energy [hartree] 0.305429183697E+00 0.372504815307E+00
MD| Temperature [K] 813.896987 992.637780
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 68.5 0.01481494 -4911.5827032080 -4.91E+03
2 Broy./Diag. 0.40E+00 65.6 0.03585516 -4911.5613009422 2.14E-02
3 Broy./Diag. 0.40E+00 71.9 0.03876102 -4911.5901222520 -2.88E-02
4 Broy./Diag. 0.40E+00 70.4 0.01634380 -4911.5549628782 3.52E-02
5 Broy./Diag. 0.40E+00 68.3 0.00316673 -4911.5912305402 -3.63E-02
6 Broy./Diag. 0.40E+00 39.0 0.00239193 -4911.5714157842 1.98E-02
7 Broy./Diag. 0.40E+00 63.6 0.00100268 -4911.5867459336 -1.53E-02
8 Broy./Diag. 0.40E+00 68.7 0.00084260 -4911.5849680885 1.78E-03
9 Broy./Diag. 0.40E+00 70.9 0.00038978 -4911.5828905190 2.08E-03
10 Broy./Diag. 0.40E+00 70.5 0.00019911 -4911.5842534292 -1.36E-03
11 Broy./Diag. 0.40E+00 71.0 0.00010274 -4911.5835270101 7.26E-04
12 Broy./Diag. 0.40E+00 70.9 0.00013231 -4911.5839148443 -3.88E-04
13 Broy./Diag. 0.40E+00 72.7 0.00010254 -4911.5840517527 -1.37E-04
14 Broy./Diag. 0.40E+00 71.4 0.00010050 -4911.5841355283 -8.38E-05
15 Broy./Diag. 0.40E+00 70.6 0.00010430 -4911.5840807232 5.48E-05
16 Broy./Diag. 0.40E+00 69.5 0.00006562 -4911.5843701940 -2.89E-04
17 Broy./Diag. 0.40E+00 70.4 0.00002783 -4911.5842808554 8.93E-05
18 Broy./Diag. 0.40E+00 72.0 0.00002398 -4911.5844166734 -1.36E-04
19 Broy./Diag. 0.40E+00 64.9 0.00001402 -4911.5843620099 5.47E-05
20 Broy./Diag. 0.40E+00 68.3 0.00001126 -4911.5844221954 -6.02E-05
21 Broy./Diag. 0.40E+00 72.3 0.00001495 -4911.5844207988 1.40E-06
22 Broy./Diag. 0.40E+00 71.4 0.00001003 -4911.5844306914 -9.89E-06
23 Broy./Diag. 0.40E+00 71.3 0.00000636 -4911.5844130317 1.77E-05
24 Broy./Diag. 0.40E+00 72.2 0.00000489 -4911.5844523452 -3.93E-05
25 Broy./Diag. 0.40E+00 69.6 0.00000355 -4911.5844226099 2.97E-05
26 Broy./Diag. 0.40E+00 70.9 0.00000183 -4911.5844298871 -7.28E-06
27 Broy./Diag. 0.40E+00 71.6 0.00000423 -4911.5844280430 1.84E-06
28 Broy./Diag. 0.40E+00 70.6 0.00000367 -4911.5844216619 6.38E-06
29 Broy./Diag. 0.40E+00 72.3 0.00000221 -4911.5844128831 8.78E-06
30 Broy./Diag. 0.40E+00 73.3 0.00000139 -4911.5844251076 -1.22E-05
31 Broy./Diag. 0.40E+00 70.7 0.00000172 -4911.5844091863 1.59E-05
32 Broy./Diag. 0.40E+00 70.8 0.00000076 -4911.5844098375 -6.51E-07
*** SCF run converged in 32 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008229599875
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.14370846425754
Hartree energy: 1781.20306084596132
Exchange-correlation energy: -779.60937906025379
Electronic entropic energy: -0.23145988773918
Fermi energy: 0.08822725197598
Total energy: -4911.58440983751734
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.584405326811975
MD| ***************************************************************************
MD| Step number 289
MD| Time [fs] 578.000000
MD| Conserved quantity [hartree] -0.491126792652E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 2261.811597 386.140542
MD| Energy drift per atom [K] 0.107122661009E+03 0.142559867755E+03
MD| Potential energy [hartree] -0.491158440533E+04 -0.491162320027E+04
MD| Kinetic energy [hartree] 0.316478803045E+00 0.372310953673E+00
MD| Temperature [K] 843.341625 992.121184
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 68.8 0.01293833 -4911.5823502002 -4.91E+03
2 Broy./Diag. 0.40E+00 71.5 0.02618443 -4911.5546119905 2.77E-02
3 Broy./Diag. 0.40E+00 71.0 0.03194337 -4911.6025332590 -4.79E-02
4 Broy./Diag. 0.40E+00 71.5 0.01539867 -4911.5354523022 6.71E-02
5 Broy./Diag. 0.40E+00 71.8 0.00548615 -4911.5958095419 -6.04E-02
6 Broy./Diag. 0.40E+00 71.5 0.00455740 -4911.5628682531 3.29E-02
7 Broy./Diag. 0.40E+00 72.1 0.00211582 -4911.5878493838 -2.50E-02
8 Broy./Diag. 0.40E+00 71.8 0.00067101 -4911.5870871411 7.62E-04
9 Broy./Diag. 0.40E+00 65.5 0.00015242 -4911.5824840403 4.60E-03
10 Broy./Diag. 0.40E+00 66.6 0.00015431 -4911.5838954027 -1.41E-03
11 Broy./Diag. 0.40E+00 68.7 0.00010062 -4911.5832814333 6.14E-04
12 Broy./Diag. 0.40E+00 66.1 0.00012858 -4911.5834507691 -1.69E-04
13 Broy./Diag. 0.40E+00 69.2 0.00017195 -4911.5843159727 -8.65E-04
14 Broy./Diag. 0.40E+00 71.2 0.00011351 -4911.5838457611 4.70E-04
15 Broy./Diag. 0.40E+00 72.0 0.00007025 -4911.5837555991 9.02E-05
16 Broy./Diag. 0.40E+00 71.9 0.00003853 -4911.5842847559 -5.29E-04
17 Broy./Diag. 0.40E+00 72.8 0.00002311 -4911.5841948163 8.99E-05
18 Broy./Diag. 0.40E+00 69.6 0.00001782 -4911.5842058240 -1.10E-05
19 Broy./Diag. 0.40E+00 70.5 0.00002313 -4911.5843072982 -1.01E-04
20 Broy./Diag. 0.40E+00 71.2 0.00002009 -4911.5842570213 5.03E-05
21 Broy./Diag. 0.40E+00 72.3 0.00001347 -4911.5842699196 -1.29E-05
22 Broy./Diag. 0.40E+00 78.7 0.00000743 -4911.5842909820 -2.11E-05
23 Broy./Diag. 0.40E+00 70.6 0.00000463 -4911.5842885774 2.40E-06
24 Broy./Diag. 0.40E+00 71.3 0.00000351 -4911.5842830307 5.55E-06
25 Broy./Diag. 0.40E+00 71.1 0.00000227 -4911.5842902259 -7.20E-06
26 Broy./Diag. 0.40E+00 70.8 0.00000613 -4911.5842844447 5.78E-06
27 Broy./Diag. 0.40E+00 69.9 0.00000545 -4911.5842812438 3.20E-06
28 Broy./Diag. 0.40E+00 70.3 0.00000237 -4911.5842732438 8.00E-06
29 Broy./Diag. 0.40E+00 71.2 0.00000221 -4911.5842755579 -2.31E-06
30 Broy./Diag. 0.40E+00 68.4 0.00000130 -4911.5842671398 8.42E-06
31 Broy./Diag. 0.40E+00 71.3 0.00000083 -4911.5842628723 4.27E-06
*** SCF run converged in 31 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999974 -0.0000000026
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008225970068
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.13533889130304
Hartree energy: 1781.20662741147567
Exchange-correlation energy: -779.60449528499157
Electronic entropic energy: -0.23139364913705
Fermi energy: 0.08820977220616
Total energy: -4911.58426287232942
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.584256612593890
MD| ***************************************************************************
MD| Step number 290
MD| Time [fs] 580.000000
MD| Conserved quantity [hartree] -0.491126089474E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 2228.290749 392.492784
MD| Energy drift per atom [K] 0.121730947401E+03 0.142488043891E+03
MD| Potential energy [hartree] -0.491158425661E+04 -0.491162306598E+04
MD| Kinetic energy [hartree] 0.323361874140E+00 0.372142163744E+00
MD| Temperature [K] 861.683392 991.671399
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 67.4 0.01597065 -4911.5832714967 -4.91E+03
2 Broy./Diag. 0.40E+00 51.1 0.02123460 -4911.5572756805 2.60E-02
3 Broy./Diag. 0.40E+00 68.0 0.02892353 -4911.5972579128 -4.00E-02
4 Broy./Diag. 0.40E+00 72.1 0.01622345 -4911.5321952670 6.51E-02
5 Broy./Diag. 0.40E+00 73.2 0.00332777 -4911.5944511890 -6.23E-02
6 Broy./Diag. 0.40E+00 47.1 0.00305528 -4911.5683719882 2.61E-02
7 Broy./Diag. 0.40E+00 68.2 0.00215740 -4911.5906529160 -2.23E-02
8 Broy./Diag. 0.40E+00 70.6 0.00100497 -4911.5849297440 5.72E-03
9 Broy./Diag. 0.40E+00 71.4 0.00023081 -4911.5837201426 1.21E-03
10 Broy./Diag. 0.40E+00 70.3 0.00014537 -4911.5841455168 -4.25E-04
11 Broy./Diag. 0.40E+00 70.6 0.00011710 -4911.5844754183 -3.30E-04
12 Broy./Diag. 0.40E+00 70.1 0.00010963 -4911.5841680125 3.07E-04
13 Broy./Diag. 0.40E+00 70.3 0.00017223 -4911.5850476223 -8.80E-04
14 Broy./Diag. 0.40E+00 71.7 0.00016462 -4911.5846949167 3.53E-04
15 Broy./Diag. 0.40E+00 70.9 0.00011446 -4911.5848852873 -1.90E-04
16 Broy./Diag. 0.40E+00 71.3 0.00004085 -4911.5850191594 -1.34E-04
17 Broy./Diag. 0.40E+00 70.5 0.00002260 -4911.5851743317 -1.55E-04
18 Broy./Diag. 0.40E+00 70.9 0.00001867 -4911.5851509174 2.34E-05
19 Broy./Diag. 0.40E+00 71.3 0.00001867 -4911.5852296496 -7.87E-05
20 Broy./Diag. 0.40E+00 71.6 0.00002715 -4911.5852021033 2.75E-05
21 Broy./Diag. 0.40E+00 69.7 0.00002100 -4911.5852533734 -5.13E-05
22 Broy./Diag. 0.40E+00 71.0 0.00000766 -4911.5852178980 3.55E-05
23 Broy./Diag. 0.40E+00 71.6 0.00000417 -4911.5852347254 -1.68E-05
24 Broy./Diag. 0.40E+00 71.4 0.00000474 -4911.5852326016 2.12E-06
25 Broy./Diag. 0.40E+00 66.8 0.00000246 -4911.5852255538 7.05E-06
26 Broy./Diag. 0.40E+00 70.7 0.00000773 -4911.5852218518 3.70E-06
27 Broy./Diag. 0.40E+00 71.6 0.00000695 -4911.5852382070 -1.64E-05
28 Broy./Diag. 0.40E+00 71.9 0.00000293 -4911.5852112147 2.70E-05
29 Broy./Diag. 0.40E+00 70.6 0.00000189 -4911.5852084457 2.77E-06
30 Broy./Diag. 0.40E+00 70.2 0.00000124 -4911.5852100002 -1.55E-06
31 Broy./Diag. 0.40E+00 72.9 0.00000117 -4911.5851979965 1.20E-05
32 Broy./Diag. 0.40E+00 67.5 0.00000195 -4911.5851977816 2.15E-07
33 Broy./Diag. 0.40E+00 70.4 0.00000257 -4911.5851991761 -1.39E-06
34 Broy./Diag. 0.40E+00 72.0 0.00000152 -4911.5851882220 1.10E-05
35 Broy./Diag. 0.40E+00 71.6 0.00000105 -4911.5851888692 -6.47E-07
36 Broy./Diag. 0.40E+00 72.3 0.00000041 -4911.5851911523 -2.28E-06
*** SCF run converged in 36 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008220832266
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.12361220991443
Hartree energy: 1781.21206037500724
Exchange-correlation energy: -779.59920276238847
Electronic entropic energy: -0.23132066972027
Fermi energy: 0.08819270263555
Total energy: -4911.58519115227864
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.585193050991620
MD| ***************************************************************************
MD| Step number 291
MD| Time [fs] 582.000000
MD| Conserved quantity [hartree] -0.491125628869E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 2535.913319 399.858491
MD| Energy drift per atom [K] 0.131299855269E+03 0.142449596508E+03
MD| Potential energy [hartree] -0.491158519305E+04 -0.491162293583E+04
MD| Kinetic energy [hartree] 0.328904363105E+00 0.371993580236E+00
MD| Temperature [K] 876.452822 991.275458
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 69.6 0.02066552 -4911.5842922417 -4.91E+03
2 Broy./Diag. 0.40E+00 71.2 0.02465766 -4911.5801639900 4.13E-03
3 Broy./Diag. 0.40E+00 71.1 0.03180716 -4911.5509642029 2.92E-02
4 Broy./Diag. 0.40E+00 71.4 0.02125241 -4911.5933578004 -4.24E-02
5 Broy./Diag. 0.40E+00 72.2 0.00889979 -4911.5750221436 1.83E-02
6 Broy./Diag. 0.40E+00 73.6 0.00508519 -4911.5983601558 -2.33E-02
7 Broy./Diag. 0.40E+00 70.7 0.00146219 -4911.5809822227 1.74E-02
8 Broy./Diag. 0.40E+00 71.5 0.00094443 -4911.5908798222 -9.90E-03
9 Broy./Diag. 0.40E+00 71.1 0.00014453 -4911.5844988421 6.38E-03
10 Broy./Diag. 0.40E+00 70.3 0.00022170 -4911.5851333138 -6.34E-04
11 Broy./Diag. 0.40E+00 71.0 0.00030316 -4911.5858032433 -6.70E-04
12 Broy./Diag. 0.40E+00 70.9 0.00029910 -4911.5860103239 -2.07E-04
13 Broy./Diag. 0.40E+00 65.2 0.00014575 -4911.5852645320 7.46E-04
14 Broy./Diag. 0.40E+00 71.1 0.00014270 -4911.5862776404 -1.01E-03
15 Broy./Diag. 0.40E+00 71.2 0.00008832 -4911.5857938341 4.84E-04
16 Broy./Diag. 0.40E+00 71.5 0.00004649 -4911.5862034002 -4.10E-04
17 Broy./Diag. 0.40E+00 68.0 0.00004136 -4911.5861604186 4.30E-05
18 Broy./Diag. 0.40E+00 68.9 0.00004713 -4911.5863296372 -1.69E-04
19 Broy./Diag. 0.40E+00 69.3 0.00003784 -4911.5862553431 7.43E-05
20 Broy./Diag. 0.40E+00 63.9 0.00001778 -4911.5863745130 -1.19E-04
21 Broy./Diag. 0.40E+00 63.8 0.00001646 -4911.5863106720 6.38E-05
22 Broy./Diag. 0.40E+00 67.4 0.00000775 -4911.5863680710 -5.74E-05
23 Broy./Diag. 0.40E+00 71.4 0.00000803 -4911.5863242919 4.38E-05
24 Broy./Diag. 0.40E+00 71.8 0.00000915 -4911.5863658806 -4.16E-05
25 Broy./Diag. 0.40E+00 71.2 0.00001021 -4911.5863425527 2.33E-05
26 Broy./Diag. 0.40E+00 71.8 0.00000525 -4911.5863525124 -9.96E-06
27 Broy./Diag. 0.40E+00 70.7 0.00000458 -4911.5863276014 2.49E-05
28 Broy./Diag. 0.40E+00 71.2 0.00000318 -4911.5863440834 -1.65E-05
29 Broy./Diag. 0.40E+00 71.6 0.00000277 -4911.5863144201 2.97E-05
30 Broy./Diag. 0.40E+00 71.8 0.00000332 -4911.5863240376 -9.62E-06
31 Broy./Diag. 0.40E+00 72.6 0.00000402 -4911.5863125143 1.15E-05
32 Broy./Diag. 0.40E+00 72.4 0.00000313 -4911.5863098865 2.63E-06
33 Broy./Diag. 0.40E+00 71.1 0.00000207 -4911.5862967096 1.32E-05
34 Broy./Diag. 0.40E+00 71.6 0.00000157 -4911.5863044708 -7.76E-06
35 Broy./Diag. 0.40E+00 68.9 0.00000085 -4911.5862948605 9.61E-06
*** SCF run converged in 35 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008217177690
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.11594682657687
Hartree energy: 1781.21500520223935
Exchange-correlation energy: -779.59563905580171
Electronic entropic energy: -0.23126751432285
Fermi energy: 0.08818296525206
Total energy: -4911.58629486047357
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.586301839309272
MD| ***************************************************************************
MD| Step number 292
MD| Time [fs] 584.000000
MD| Conserved quantity [hartree] -0.491124734406E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 2507.518984 407.076506
MD| Energy drift per atom [K] 0.149881999287E+03 0.142475049942E+03
MD| Potential energy [hartree] -0.491158630184E+04 -0.491162281037E+04
MD| Kinetic energy [hartree] 0.338957776678E+00 0.371880443923E+00
MD| Temperature [K] 903.242807 990.973977
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 69.3 0.02645879 -4911.5844988215 -4.91E+03
2 Broy./Diag. 0.40E+00 71.5 0.03248726 -4911.6119785800 -2.75E-02
3 Broy./Diag. 0.40E+00 71.7 0.04402724 -4911.4950860363 1.17E-01
4 Broy./Diag. 0.40E+00 71.5 0.02827525 -4911.6404458808 -1.45E-01
5 Broy./Diag. 0.40E+00 71.4 0.00956652 -4911.5739072327 6.65E-02
6 Broy./Diag. 0.40E+00 70.7 0.00445818 -4911.5877176177 -1.38E-02
7 Broy./Diag. 0.40E+00 70.6 0.00227292 -4911.5824916940 5.23E-03
8 Broy./Diag. 0.40E+00 71.2 0.00162546 -4911.5941352316 -1.16E-02
9 Broy./Diag. 0.40E+00 70.6 0.00024050 -4911.5851868799 8.95E-03
10 Broy./Diag. 0.40E+00 73.3 0.00020519 -4911.5856197295 -4.33E-04
11 Broy./Diag. 0.40E+00 43.6 0.00030723 -4911.5863675767 -7.48E-04
12 Broy./Diag. 0.40E+00 70.5 0.00033246 -4911.5867457540 -3.78E-04
13 Broy./Diag. 0.40E+00 71.3 0.00013410 -4911.5858612405 8.85E-04
14 Broy./Diag. 0.40E+00 71.9 0.00016009 -4911.5865683629 -7.07E-04
15 Broy./Diag. 0.40E+00 71.4 0.00014763 -4911.5863905955 1.78E-04
16 Broy./Diag. 0.40E+00 71.8 0.00006936 -4911.5867295383 -3.39E-04
17 Broy./Diag. 0.40E+00 66.7 0.00003924 -4911.5865346028 1.95E-04
18 Broy./Diag. 0.40E+00 63.8 0.00005046 -4911.5868261553 -2.92E-04
19 Broy./Diag. 0.40E+00 67.1 0.00003685 -4911.5866707740 1.55E-04
20 Broy./Diag. 0.40E+00 71.5 0.00001605 -4911.5867682828 -9.75E-05
21 Broy./Diag. 0.40E+00 72.1 0.00002264 -4911.5867520325 1.63E-05
22 Broy./Diag. 0.40E+00 73.5 0.00001259 -4911.5867872517 -3.52E-05
23 Broy./Diag. 0.40E+00 71.7 0.00000872 -4911.5867381152 4.91E-05
24 Broy./Diag. 0.40E+00 71.5 0.00000938 -4911.5868106800 -7.26E-05
25 Broy./Diag. 0.40E+00 72.1 0.00000934 -4911.5867644828 4.62E-05
26 Broy./Diag. 0.40E+00 70.9 0.00000436 -4911.5867692867 -4.80E-06
27 Broy./Diag. 0.40E+00 71.5 0.00000629 -4911.5867580756 1.12E-05
28 Broy./Diag. 0.40E+00 72.0 0.00000575 -4911.5867690646 -1.10E-05
29 Broy./Diag. 0.40E+00 70.1 0.00000280 -4911.5867383302 3.07E-05
30 Broy./Diag. 0.40E+00 71.8 0.00000327 -4911.5867514455 -1.31E-05
31 Broy./Diag. 0.40E+00 71.5 0.00000392 -4911.5867339013 1.75E-05
32 Broy./Diag. 0.40E+00 71.2 0.00000272 -4911.5867352151 -1.31E-06
33 Broy./Diag. 0.40E+00 69.6 0.00000236 -4911.5867258250 9.39E-06
34 Broy./Diag. 0.40E+00 70.9 0.00000229 -4911.5867300477 -4.22E-06
35 Broy./Diag. 0.40E+00 71.8 0.00000115 -4911.5867215244 8.52E-06
36 Broy./Diag. 0.40E+00 72.4 0.00000125 -4911.5867262180 -4.69E-06
37 Broy./Diag. 0.40E+00 67.4 0.00000130 -4911.5867207478 5.47E-06
38 Broy./Diag. 0.40E+00 71.5 0.00000092 -4911.5867238822 -3.13E-06
*** SCF run converged in 38 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008218309918
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.11313501162158
Hartree energy: 1781.21532764752669
Exchange-correlation energy: -779.59356653323994
Electronic entropic energy: -0.23127966768174
Fermi energy: 0.08817530323000
Total energy: -4911.58672388216928
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.586728988510004
MD| ***************************************************************************
MD| Step number 293
MD| Time [fs] 586.000000
MD| Conserved quantity [hartree] -0.491125178847E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 2700.563411 414.904106
MD| Energy drift per atom [K] 0.140648897570E+03 0.142468817340E+03
MD| Potential energy [hartree] -0.491158672899E+04 -0.491162268723E+04
MD| Kinetic energy [hartree] 0.334940517595E+00 0.371754369089E+00
MD| Temperature [K] 892.537755 990.638017
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 69.2 0.02665227 -4911.5841898093 -4.91E+03
2 Broy./Diag. 0.40E+00 72.2 0.03908915 -4911.6187266461 -3.45E-02
3 Broy./Diag. 0.40E+00 71.7 0.05448321 -4911.4659366068 1.53E-01
4 Broy./Diag. 0.40E+00 64.3 0.03382050 -4911.6574541638 -1.92E-01
5 Broy./Diag. 0.40E+00 71.2 0.00975613 -4911.5729481761 8.45E-02
6 Broy./Diag. 0.40E+00 71.9 0.00389329 -4911.5840378770 -1.11E-02
7 Broy./Diag. 0.40E+00 72.0 0.00279077 -4911.5822598349 1.78E-03
8 Broy./Diag. 0.40E+00 73.1 0.00201920 -4911.5954204549 -1.32E-02
9 Broy./Diag. 0.40E+00 72.4 0.00038891 -4911.5848986470 1.05E-02
10 Broy./Diag. 0.40E+00 70.9 0.00024777 -4911.5854663687 -5.68E-04
11 Broy./Diag. 0.40E+00 71.6 0.00016418 -4911.5861531845 -6.87E-04
12 Broy./Diag. 0.40E+00 70.7 0.00019135 -4911.5860235238 1.30E-04
13 Broy./Diag. 0.40E+00 70.6 0.00019467 -4911.5858720019 1.52E-04
14 Broy./Diag. 0.40E+00 71.2 0.00016743 -4911.5865528082 -6.81E-04
15 Broy./Diag. 0.40E+00 70.5 0.00008857 -4911.5859059251 6.47E-04
16 Broy./Diag. 0.40E+00 71.7 0.00008339 -4911.5865406704 -6.35E-04
17 Broy./Diag. 0.40E+00 70.7 0.00005287 -4911.5864371231 1.04E-04
18 Broy./Diag. 0.40E+00 60.9 0.00003705 -4911.5865043636 -6.72E-05
19 Broy./Diag. 0.40E+00 70.6 0.00002752 -4911.5864551974 4.92E-05
20 Broy./Diag. 0.40E+00 71.5 0.00002412 -4911.5865965326 -1.41E-04
21 Broy./Diag. 0.40E+00 69.6 0.00001997 -4911.5864958601 1.01E-04
22 Broy./Diag. 0.40E+00 69.5 0.00000842 -4911.5865595740 -6.37E-05
23 Broy./Diag. 0.40E+00 71.6 0.00000803 -4911.5865198747 3.97E-05
24 Broy./Diag. 0.40E+00 68.8 0.00000813 -4911.5865430411 -2.32E-05
25 Broy./Diag. 0.40E+00 70.7 0.00000900 -4911.5865184198 2.46E-05
26 Broy./Diag. 0.40E+00 64.1 0.00000416 -4911.5865418650 -2.34E-05
27 Broy./Diag. 0.40E+00 70.3 0.00000761 -4911.5865199725 2.19E-05
28 Broy./Diag. 0.40E+00 70.4 0.00000484 -4911.5865340068 -1.40E-05
29 Broy./Diag. 0.40E+00 71.8 0.00000268 -4911.5865086004 2.54E-05
30 Broy./Diag. 0.40E+00 70.3 0.00000300 -4911.5865190964 -1.05E-05
31 Broy./Diag. 0.40E+00 71.2 0.00000354 -4911.5865044654 1.46E-05
32 Broy./Diag. 0.40E+00 70.4 0.00000281 -4911.5865046099 -1.44E-07
33 Broy./Diag. 0.40E+00 71.4 0.00000266 -4911.5864967103 7.90E-06
34 Broy./Diag. 0.40E+00 73.0 0.00000251 -4911.5865011311 -4.42E-06
35 Broy./Diag. 0.40E+00 71.9 0.00000085 -4911.5864889996 1.21E-05
*** SCF run converged in 35 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000019
Total charge density g-space grids: -0.0000000019
Overlap energy of the core charge distribution: 0.00008225671698
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.11181613145800
Hartree energy: 1781.21528099928810
Exchange-correlation energy: -779.59187341084157
Electronic entropic energy: -0.23137249243571
Fermi energy: 0.08816887796331
Total energy: -4911.58648899961736
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.586497974882150
MD| ***************************************************************************
MD| Step number 294
MD| Time [fs] 588.000000
MD| Conserved quantity [hartree] -0.491125899137E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 2502.480455 422.004706
MD| Energy drift per atom [K] 0.125685135787E+03 0.142411729988E+03
MD| Potential energy [hartree] -0.491158649797E+04 -0.491162256414E+04
MD| Kinetic energy [hartree] 0.327506608466E+00 0.371603866502E+00
MD| Temperature [K] 872.728135 990.236963
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 930
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 69.1 0.02290086 -4911.5832006798 -4.91E+03
2 Broy./Diag. 0.40E+00 72.6 0.05072738 -4911.6386655983 -5.55E-02
3 Broy./Diag. 0.40E+00 71.6 0.06776202 -4911.4039508681 2.35E-01
4 Broy./Diag. 0.40E+00 72.3 0.03823819 -4911.6824279151 -2.78E-01
5 Broy./Diag. 0.40E+00 72.6 0.00861479 -4911.5773347155 1.05E-01
6 Broy./Diag. 0.40E+00 73.5 0.00363120 -4911.5735429744 3.79E-03
7 Broy./Diag. 0.40E+00 72.4 0.00287870 -4911.5817888489 -8.25E-03
8 Broy./Diag. 0.40E+00 71.9 0.00217914 -4911.5956356826 -1.38E-02
9 Broy./Diag. 0.40E+00 73.2 0.00061696 -4911.5835990981 1.20E-02
10 Broy./Diag. 0.40E+00 73.3 0.00038500 -4911.5837242175 -1.25E-04
11 Broy./Diag. 0.40E+00 70.6 0.00029647 -4911.5852259229 -1.50E-03
12 Broy./Diag. 0.40E+00 71.3 0.00029700 -4911.5844970816 7.29E-04
13 Broy./Diag. 0.40E+00 68.2 0.00023269 -4911.5851474643 -6.50E-04
14 Broy./Diag. 0.40E+00 69.2 0.00012103 -4911.5850164272 1.31E-04
15 Broy./Diag. 0.40E+00 71.4 0.00008560 -4911.5853119305 -2.96E-04
16 Broy./Diag. 0.40E+00 71.7 0.00006009 -4911.5851229754 1.89E-04
17 Broy./Diag. 0.40E+00 71.6 0.00005768 -4911.5855284082 -4.05E-04
18 Broy./Diag. 0.40E+00 71.7 0.00004687 -4911.5853758786 1.53E-04
19 Broy./Diag. 0.40E+00 69.3 0.00004287 -4911.5854161971 -4.03E-05
20 Broy./Diag. 0.40E+00 70.4 0.00002463 -4911.5854121645 4.03E-06
21 Broy./Diag. 0.40E+00 65.0 0.00001379 -4911.5854776157 -6.55E-05
22 Broy./Diag. 0.40E+00 61.4 0.00001070 -4911.5854085991 6.90E-05
23 Broy./Diag. 0.40E+00 70.2 0.00000605 -4911.5854714081 -6.28E-05
24 Broy./Diag. 0.40E+00 73.0 0.00001087 -4911.5854328453 3.86E-05
25 Broy./Diag. 0.40E+00 72.4 0.00000826 -4911.5854455321 -1.27E-05
26 Broy./Diag. 0.40E+00 72.3 0.00000730 -4911.5854286168 1.69E-05
27 Broy./Diag. 0.40E+00 72.0 0.00000358 -4911.5854461182 -1.75E-05
28 Broy./Diag. 0.40E+00 69.7 0.00000462 -4911.5854245485 2.16E-05
29 Broy./Diag. 0.40E+00 72.4 0.00000355 -4911.5854297688 -5.22E-06
30 Broy./Diag. 0.40E+00 73.1 0.00000287 -4911.5854149727 1.48E-05
31 Broy./Diag. 0.40E+00 72.3 0.00000309 -4911.5854192641 -4.29E-06
32 Broy./Diag. 0.40E+00 72.5 0.00000262 -4911.5854058881 1.34E-05
33 Broy./Diag. 0.40E+00 72.8 0.00000198 -4911.5854075744 -1.69E-06
34 Broy./Diag. 0.40E+00 72.6 0.00000157 -4911.5854026605 4.91E-06
35 Broy./Diag. 0.40E+00 71.6 0.00000167 -4911.5854044064 -1.75E-06
36 Broy./Diag. 0.40E+00 70.7 0.00000079 -4911.5853991451 5.26E-06
*** SCF run converged in 36 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008239251091
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.11166700218018
Hartree energy: 1781.21488388397597
Exchange-correlation energy: -779.59007477242471
Electronic entropic energy: -0.23153516003530
Fermi energy: 0.08816401027611
Total energy: -4911.58539914505855
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.585405648029337
MD| ***************************************************************************
MD| Step number 295
MD| Time [fs] 590.000000
MD| Conserved quantity [hartree] -0.491126075192E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 2598.268703 429.381872
MD| Energy drift per atom [K] 0.122027637901E+03 0.142342631371E+03
MD| Potential energy [hartree] -0.491158540565E+04 -0.491162243817E+04
MD| Kinetic energy [hartree] 0.324653723308E+00 0.371444713474E+00
MD| Temperature [K] 865.125866 989.812857
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 68.9 0.02395008 -4911.5813983574 -4.91E+03
2 Broy./Diag. 0.40E+00 59.9 0.04887112 -4911.6539129324 -7.25E-02
3 Broy./Diag. 0.40E+00 68.4 0.06535029 -4911.3627173879 2.91E-01
4 Broy./Diag. 0.40E+00 71.5 0.03755656 -4911.6859276493 -3.23E-01
5 Broy./Diag. 0.40E+00 71.2 0.00946476 -4911.5790102597 1.07E-01
6 Broy./Diag. 0.40E+00 72.0 0.00306364 -4911.5686882613 1.03E-02
7 Broy./Diag. 0.40E+00 71.7 0.00316779 -4911.5785831686 -9.89E-03
8 Broy./Diag. 0.40E+00 70.3 0.00241322 -4911.5945101743 -1.59E-02
9 Broy./Diag. 0.40E+00 70.7 0.00076262 -4911.5815564204 1.30E-02
10 Broy./Diag. 0.40E+00 70.7 0.00048067 -4911.5809216126 6.35E-04
11 Broy./Diag. 0.40E+00 71.5 0.00043751 -4911.5832440763 -2.32E-03
12 Broy./Diag. 0.40E+00 71.1 0.00038327 -4911.5824298651 8.14E-04
13 Broy./Diag. 0.40E+00 72.6 0.00019759 -4911.5828496945 -4.20E-04
14 Broy./Diag. 0.40E+00 70.7 0.00021378 -4911.5827665846 8.31E-05
15 Broy./Diag. 0.40E+00 71.3 0.00019584 -4911.5837074125 -9.41E-04
16 Broy./Diag. 0.40E+00 70.9 0.00013351 -4911.5829395042 7.68E-04
17 Broy./Diag. 0.40E+00 69.2 0.00007315 -4911.5834155194 -4.76E-04
18 Broy./Diag. 0.40E+00 52.2 0.00009059 -4911.5835737360 -1.58E-04
19 Broy./Diag. 0.40E+00 67.2 0.00007698 -4911.5834076192 1.66E-04
20 Broy./Diag. 0.40E+00 62.1 0.00004241 -4911.5835363159 -1.29E-04
21 Broy./Diag. 0.40E+00 70.7 0.00002650 -4911.5834790620 5.73E-05
22 Broy./Diag. 0.40E+00 71.3 0.00003295 -4911.5835923754 -1.13E-04
23 Broy./Diag. 0.40E+00 71.2 0.00001938 -4911.5834716667 1.21E-04
24 Broy./Diag. 0.40E+00 71.8 0.00001068 -4911.5835292735 -5.76E-05
25 Broy./Diag. 0.40E+00 71.1 0.00000813 -4911.5835393524 -1.01E-05
26 Broy./Diag. 0.40E+00 70.0 0.00000190 -4911.5835221125 1.72E-05
27 Broy./Diag. 0.40E+00 71.4 0.00000582 -4911.5835218013 3.11E-07
28 Broy./Diag. 0.40E+00 67.0 0.00000762 -4911.5835305453 -8.74E-06
29 Broy./Diag. 0.40E+00 69.5 0.00000498 -4911.5835036260 2.69E-05
30 Broy./Diag. 0.40E+00 70.7 0.00000292 -4911.5835140824 -1.05E-05
31 Broy./Diag. 0.40E+00 73.0 0.00000351 -4911.5835074470 6.64E-06
32 Broy./Diag. 0.40E+00 72.3 0.00000255 -4911.5835008238 6.62E-06
33 Broy./Diag. 0.40E+00 72.2 0.00000169 -4911.5835010765 -2.53E-07
34 Broy./Diag. 0.40E+00 68.4 0.00000138 -4911.5834919133 9.16E-06
35 Broy./Diag. 0.40E+00 69.9 0.00000072 -4911.5834937650 -1.85E-06
*** SCF run converged in 35 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008256610344
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.11170061944449
Hartree energy: 1781.21481808135195
Exchange-correlation energy: -779.58794522117773
Electronic entropic energy: -0.23172730589200
Fermi energy: 0.08815730060576
Total energy: -4911.58349376498791
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.583492783329348
MD| ***************************************************************************
MD| Step number 296
MD| Time [fs] 592.000000
MD| Conserved quantity [hartree] -0.491125967257E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 2470.722464 436.278293
MD| Energy drift per atom [K] 0.124269954901E+03 0.142281575031E+03
MD| Potential energy [hartree] -0.491158349278E+04 -0.491162230660E+04
MD| Kinetic energy [hartree] 0.323820211198E+00 0.371283819885E+00
MD| Temperature [K] 862.904753 989.384114
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 69.0 0.02482346 -4911.5796173315 -4.91E+03
2 Broy./Diag. 0.40E+00 71.9 0.05212936 -4911.6597059273 -8.01E-02
3 Broy./Diag. 0.40E+00 70.2 0.07006992 -4911.3369594145 3.23E-01
4 Broy./Diag. 0.40E+00 69.8 0.03913793 -4911.6897603064 -3.53E-01
5 Broy./Diag. 0.40E+00 71.5 0.00934955 -4911.5771825962 1.13E-01
6 Broy./Diag. 0.40E+00 72.0 0.00286037 -4911.5672285362 9.95E-03
7 Broy./Diag. 0.40E+00 72.1 0.00286543 -4911.5788089099 -1.16E-02
8 Broy./Diag. 0.40E+00 71.8 0.00238741 -4911.5912676326 -1.25E-02
9 Broy./Diag. 0.40E+00 71.3 0.00088088 -4911.5796700300 1.16E-02
10 Broy./Diag. 0.40E+00 71.6 0.00050582 -4911.5794575244 2.13E-04
11 Broy./Diag. 0.40E+00 72.3 0.00043206 -4911.5816734648 -2.22E-03
12 Broy./Diag. 0.40E+00 72.5 0.00036257 -4911.5806190359 1.05E-03
13 Broy./Diag. 0.40E+00 71.0 0.00017683 -4911.5811352213 -5.16E-04
14 Broy./Diag. 0.40E+00 70.9 0.00021344 -4911.5812281104 -9.29E-05
15 Broy./Diag. 0.40E+00 71.5 0.00020841 -4911.5819835969 -7.55E-04
16 Broy./Diag. 0.40E+00 70.5 0.00014687 -4911.5811372675 8.46E-04
17 Broy./Diag. 0.40E+00 70.3 0.00007917 -4911.5815571405 -4.20E-04
18 Broy./Diag. 0.40E+00 61.6 0.00011692 -4911.5818535759 -2.96E-04
19 Broy./Diag. 0.40E+00 70.7 0.00008079 -4911.5815586426 2.95E-04
20 Broy./Diag. 0.40E+00 71.2 0.00003276 -4911.5816884079 -1.30E-04
21 Broy./Diag. 0.40E+00 63.3 0.00004286 -4911.5816314821 5.69E-05
22 Broy./Diag. 0.40E+00 68.8 0.00004340 -4911.5818037941 -1.72E-04
23 Broy./Diag. 0.40E+00 71.3 0.00002344 -4911.5816588360 1.45E-04
24 Broy./Diag. 0.40E+00 70.5 0.00002824 -4911.5816790327 -2.02E-05
25 Broy./Diag. 0.40E+00 70.4 0.00002750 -4911.5817671641 -8.81E-05
26 Broy./Diag. 0.40E+00 72.6 0.00001218 -4911.5816891974 7.80E-05
27 Broy./Diag. 0.40E+00 70.6 0.00001114 -4911.5817213414 -3.21E-05
28 Broy./Diag. 0.40E+00 72.2 0.00001274 -4911.5816777191 4.36E-05
29 Broy./Diag. 0.40E+00 72.2 0.00000988 -4911.5817150147 -3.73E-05
30 Broy./Diag. 0.40E+00 71.1 0.00000517 -4911.5817008036 1.42E-05
31 Broy./Diag. 0.40E+00 70.5 0.00000918 -4911.5816849300 1.59E-05
32 Broy./Diag. 0.40E+00 71.5 0.00000619 -4911.5817071501 -2.22E-05
33 Broy./Diag. 0.40E+00 69.6 0.00000434 -4911.5816839960 2.32E-05
34 Broy./Diag. 0.40E+00 70.6 0.00000424 -4911.5816996423 -1.56E-05
35 Broy./Diag. 0.40E+00 71.1 0.00000350 -4911.5816841165 1.55E-05
36 Broy./Diag. 0.40E+00 70.5 0.00000196 -4911.5816872099 -3.09E-06
37 Broy./Diag. 0.40E+00 67.9 0.00000259 -4911.5816889063 -1.70E-06
38 Broy./Diag. 0.40E+00 70.5 0.00000218 -4911.5816808960 8.01E-06
39 Broy./Diag. 0.40E+00 71.2 0.00000138 -4911.5816879753 -7.08E-06
40 Broy./Diag. 0.40E+00 71.0 0.00000168 -4911.5816808752 7.10E-06
41 Broy./Diag. 0.40E+00 68.8 0.00000132 -4911.5816849035 -4.03E-06
42 Broy./Diag. 0.40E+00 69.0 0.00000082 -4911.5816812843 3.62E-06
*** SCF run converged in 42 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008271637416
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.11075630702862
Hartree energy: 1781.21559171097488
Exchange-correlation energy: -779.58575257307257
Electronic entropic energy: -0.23193692834152
Fermi energy: 0.08815237866899
Total energy: -4911.58168128426769
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.581677177571692
MD| ***************************************************************************
MD| Step number 297
MD| Time [fs] 594.000000
MD| Conserved quantity [hartree] -0.491126082138E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 2999.336054 444.908117
MD| Energy drift per atom [K] 0.121883343749E+03 0.142212894118E+03
MD| Potential energy [hartree] -0.491158167718E+04 -0.491162216980E+04
MD| Kinetic energy [hartree] 0.320855796004E+00 0.371114028559E+00
MD| Temperature [K] 855.005283 988.931660
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 64.9 0.02299882 -4911.5782474452 -4.91E+03
2 Broy./Diag. 0.40E+00 70.0 0.07447654 -4911.6695801002 -9.13E-02
3 Broy./Diag. 0.40E+00 72.4 0.08878034 -4911.2726447982 3.97E-01
4 Broy./Diag. 0.40E+00 71.9 0.03967646 -4911.6888389694 -4.16E-01
5 Broy./Diag. 0.40E+00 70.9 0.00777373 -4911.5768254598 1.12E-01
6 Broy./Diag. 0.40E+00 71.6 0.00365920 -4911.5666716543 1.02E-02
7 Broy./Diag. 0.40E+00 71.2 0.00132450 -4911.5812180770 -1.45E-02
8 Broy./Diag. 0.40E+00 70.7 0.00098998 -4911.5871067873 -5.89E-03
9 Broy./Diag. 0.40E+00 72.0 0.00076879 -4911.5777437374 9.36E-03
10 Broy./Diag. 0.40E+00 72.0 0.00058281 -4911.5802851505 -2.54E-03
11 Broy./Diag. 0.40E+00 72.2 0.00021408 -4911.5800681393 2.17E-04
12 Broy./Diag. 0.40E+00 69.4 0.00019675 -4911.5797917020 2.76E-04
13 Broy./Diag. 0.40E+00 70.5 0.00021102 -4911.5798748171 -8.31E-05
14 Broy./Diag. 0.40E+00 66.4 0.00016953 -4911.5807824808 -9.08E-04
15 Broy./Diag. 0.40E+00 71.1 0.00006192 -4911.5798689491 9.14E-04
16 Broy./Diag. 0.40E+00 69.2 0.00009230 -4911.5803340649 -4.65E-04
17 Broy./Diag. 0.40E+00 71.7 0.00008987 -4911.5803029889 3.11E-05
18 Broy./Diag. 0.40E+00 63.2 0.00005344 -4911.5803448492 -4.19E-05
19 Broy./Diag. 0.40E+00 68.1 0.00002331 -4911.5802198408 1.25E-04
20 Broy./Diag. 0.40E+00 73.0 0.00002827 -4911.5804193541 -2.00E-04
21 Broy./Diag. 0.40E+00 72.4 0.00002193 -4911.5802687604 1.51E-04
22 Broy./Diag. 0.40E+00 72.3 0.00001155 -4911.5803244629 -5.57E-05
23 Broy./Diag. 0.40E+00 72.4 0.00000987 -4911.5803231469 1.32E-06
24 Broy./Diag. 0.40E+00 71.9 0.00001023 -4911.5803156567 7.49E-06
25 Broy./Diag. 0.40E+00 71.7 0.00001127 -4911.5802977511 1.79E-05
26 Broy./Diag. 0.40E+00 76.0 0.00000587 -4911.5803512066 -5.35E-05
27 Broy./Diag. 0.40E+00 44.7 0.00000742 -4911.5803024053 4.88E-05
28 Broy./Diag. 0.40E+00 70.1 0.00000468 -4911.5803172015 -1.48E-05
29 Broy./Diag. 0.40E+00 70.9 0.00000351 -4911.5803075874 9.61E-06
30 Broy./Diag. 0.40E+00 70.5 0.00000419 -4911.5803021824 5.40E-06
31 Broy./Diag. 0.40E+00 72.0 0.00000434 -4911.5802943657 7.82E-06
32 Broy./Diag. 0.40E+00 71.5 0.00000241 -4911.5803025231 -8.16E-06
33 Broy./Diag. 0.40E+00 55.7 0.00000274 -4911.5802844124 1.81E-05
34 Broy./Diag. 0.40E+00 70.0 0.00000242 -4911.5802932700 -8.86E-06
35 Broy./Diag. 0.40E+00 71.0 0.00000122 -4911.5802866990 6.57E-06
36 Broy./Diag. 0.40E+00 72.1 0.00000117 -4911.5802864594 2.40E-07
37 Broy./Diag. 0.40E+00 71.5 0.00000147 -4911.5802873766 -9.17E-07
38 Broy./Diag. 0.40E+00 68.7 0.00000118 -4911.5802892716 -1.90E-06
39 Broy./Diag. 0.40E+00 70.7 0.00000105 -4911.5802824430 6.83E-06
40 Broy./Diag. 0.40E+00 71.0 0.00000093 -4911.5802891594 -6.72E-06
*** SCF run converged in 40 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999974 -0.0000000026
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008274862561
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.10773418065673
Hartree energy: 1781.21731975419038
Exchange-correlation energy: -779.58283906666372
Electronic entropic energy: -0.23216425435428
Fermi energy: 0.08814928389473
Total energy: -4911.58028915940940
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.580292062954868
MD| ***************************************************************************
MD| Step number 298
MD| Time [fs] 596.000000
MD| Conserved quantity [hartree] -0.491125426326E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 2830.998869 452.915133
MD| Energy drift per atom [K] 0.135507613166E+03 0.142190393175E+03
MD| Potential energy [hartree] -0.491158029206E+04 -0.491162202927E+04
MD| Kinetic energy [hartree] 0.326028804293E+00 0.370962735860E+00
MD| Temperature [K] 868.790134 988.528500
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 67.9 0.02615137 -4911.5777583854 -4.91E+03
2 Broy./Diag. 0.40E+00 70.3 0.08956158 -4911.6741061245 -9.63E-02
3 Broy./Diag. 0.40E+00 71.5 0.09657411 -4911.2333545009 4.41E-01
4 Broy./Diag. 0.40E+00 71.6 0.03635205 -4911.6691075432 -4.36E-01
5 Broy./Diag. 0.40E+00 71.6 0.00826822 -4911.5695345563 9.96E-02
6 Broy./Diag. 0.40E+00 72.0 0.00301806 -4911.5756268406 -6.09E-03
7 Broy./Diag. 0.40E+00 71.7 0.00204083 -4911.5779577427 -2.33E-03
8 Broy./Diag. 0.40E+00 71.6 0.00142259 -4911.5916965689 -1.37E-02
9 Broy./Diag. 0.40E+00 71.1 0.00090126 -4911.5776028897 1.41E-02
10 Broy./Diag. 0.40E+00 67.4 0.00061592 -4911.5792749438 -1.67E-03
11 Broy./Diag. 0.40E+00 71.2 0.00028755 -4911.5801579063 -8.83E-04
12 Broy./Diag. 0.40E+00 64.1 0.00030680 -4911.5792108738 9.47E-04
13 Broy./Diag. 0.40E+00 64.0 0.00023699 -4911.5799886756 -7.78E-04
14 Broy./Diag. 0.40E+00 72.8 0.00009523 -4911.5796021107 3.87E-04
15 Broy./Diag. 0.40E+00 72.6 0.00008427 -4911.5801030339 -5.01E-04
16 Broy./Diag. 0.40E+00 72.2 0.00007942 -4911.5793006820 8.02E-04
17 Broy./Diag. 0.40E+00 72.8 0.00006920 -4911.5800947913 -7.94E-04
18 Broy./Diag. 0.40E+00 71.1 0.00005661 -4911.5797936292 3.01E-04
19 Broy./Diag. 0.40E+00 71.0 0.00003513 -4911.5798879590 -9.43E-05
20 Broy./Diag. 0.40E+00 72.2 0.00002032 -4911.5797961488 9.18E-05
21 Broy./Diag. 0.40E+00 73.1 0.00001763 -4911.5798779159 -8.18E-05
22 Broy./Diag. 0.40E+00 72.7 0.00001169 -4911.5797330813 1.45E-04
23 Broy./Diag. 0.40E+00 70.9 0.00000564 -4911.5798507102 -1.18E-04
24 Broy./Diag. 0.40E+00 72.0 0.00001339 -4911.5797796980 7.10E-05
25 Broy./Diag. 0.40E+00 73.0 0.00001111 -4911.5798204429 -4.07E-05
26 Broy./Diag. 0.40E+00 71.8 0.00000611 -4911.5797885189 3.19E-05
27 Broy./Diag. 0.40E+00 68.9 0.00000407 -4911.5797965961 -8.08E-06
28 Broy./Diag. 0.40E+00 72.6 0.00000627 -4911.5797735672 2.30E-05
29 Broy./Diag. 0.40E+00 72.9 0.00000439 -4911.5798027123 -2.91E-05
30 Broy./Diag. 0.40E+00 72.2 0.00000291 -4911.5797749122 2.78E-05
31 Broy./Diag. 0.40E+00 72.2 0.00000234 -4911.5797783714 -3.46E-06
32 Broy./Diag. 0.40E+00 72.7 0.00000262 -4911.5797726630 5.71E-06
33 Broy./Diag. 0.40E+00 72.1 0.00000193 -4911.5797755711 -2.91E-06
34 Broy./Diag. 0.40E+00 72.2 0.00000196 -4911.5797629497 1.26E-05
35 Broy./Diag. 0.40E+00 70.7 0.00000168 -4911.5797755885 -1.26E-05
36 Broy./Diag. 0.40E+00 70.7 0.00000152 -4911.5797665904 9.00E-06
37 Broy./Diag. 0.40E+00 68.1 0.00000112 -4911.5797682950 -1.70E-06
38 Broy./Diag. 0.40E+00 65.3 0.00000070 -4911.5797695296 -1.23E-06
*** SCF run converged in 38 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008261451385
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.10438566753965
Hartree energy: 1781.21851050141254
Exchange-correlation energy: -779.57995681225282
Electronic entropic energy: -0.23236899850856
Fermi energy: 0.08815358919598
Total energy: -4911.57976952960780
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.579774700735470
MD| ***************************************************************************
MD| Step number 299
MD| Time [fs] 598.000000
MD| Conserved quantity [hartree] -0.491125515939E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 2734.530622 460.545954
MD| Energy drift per atom [K] 0.133645942206E+03 0.142161816416E+03
MD| Potential energy [hartree] -0.491157977470E+04 -0.491162188795E+04
MD| Kinetic energy [hartree] 0.324615315713E+00 0.370807727766E+00
MD| Temperature [K] 865.023519 988.115440
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 66.0 0.02697470 -4911.5777239773 -4.91E+03
2 Broy./Diag. 0.40E+00 70.6 0.08392779 -4911.6790032282 -1.01E-01
3 Broy./Diag. 0.40E+00 70.6 0.09127993 -4911.2160759799 4.63E-01
4 Broy./Diag. 0.40E+00 71.6 0.03540472 -4911.6676795325 -4.52E-01
5 Broy./Diag. 0.40E+00 64.9 0.00936729 -4911.5632581596 1.04E-01
6 Broy./Diag. 0.40E+00 70.9 0.00362143 -4911.5812626297 -1.80E-02
7 Broy./Diag. 0.40E+00 71.3 0.00240412 -4911.5739570832 7.31E-03
8 Broy./Diag. 0.40E+00 71.0 0.00181282 -4911.5940770207 -2.01E-02
9 Broy./Diag. 0.40E+00 72.5 0.00109101 -4911.5784994841 1.56E-02
10 Broy./Diag. 0.40E+00 71.1 0.00071301 -4911.5774171710 1.08E-03
11 Broy./Diag. 0.40E+00 67.2 0.00042782 -4911.5805724729 -3.16E-03
12 Broy./Diag. 0.40E+00 68.0 0.00029797 -4911.5792182461 1.35E-03
13 Broy./Diag. 0.40E+00 69.9 0.00014226 -4911.5799529607 -7.35E-04
14 Broy./Diag. 0.40E+00 69.2 0.00018113 -4911.5793448671 6.08E-04
15 Broy./Diag. 0.40E+00 71.9 0.00019239 -4911.5806998854 -1.36E-03
16 Broy./Diag. 0.40E+00 71.4 0.00019606 -4911.5795443190 1.16E-03
17 Broy./Diag. 0.40E+00 70.7 0.00016061 -4911.5793218829 2.22E-04
18 Broy./Diag. 0.40E+00 67.0 0.00012871 -4911.5800563947 -7.35E-04
19 Broy./Diag. 0.40E+00 70.0 0.00007494 -4911.5796410678 4.15E-04
20 Broy./Diag. 0.40E+00 70.8 0.00005455 -4911.5799627217 -3.22E-04
21 Broy./Diag. 0.40E+00 71.1 0.00005059 -4911.5796385578 3.24E-04
22 Broy./Diag. 0.40E+00 70.2 0.00006037 -4911.5799684697 -3.30E-04
23 Broy./Diag. 0.40E+00 69.9 0.00004621 -4911.5798565530 1.12E-04
24 Broy./Diag. 0.40E+00 72.7 0.00004216 -4911.5796873635 1.69E-04
25 Broy./Diag. 0.40E+00 63.5 0.00002348 -4911.5798612089 -1.74E-04
26 Broy./Diag. 0.40E+00 70.4 0.00001500 -4911.5797563730 1.05E-04
27 Broy./Diag. 0.40E+00 70.7 0.00001523 -4911.5798437891 -8.74E-05
28 Broy./Diag. 0.40E+00 70.4 0.00001961 -4911.5797499947 9.38E-05
29 Broy./Diag. 0.40E+00 71.8 0.00001553 -4911.5797954331 -4.54E-05
30 Broy./Diag. 0.40E+00 71.4 0.00001718 -4911.5798307666 -3.53E-05
31 Broy./Diag. 0.40E+00 70.6 0.00000995 -4911.5797541528 7.66E-05
32 Broy./Diag. 0.40E+00 70.5 0.00000561 -4911.5797991148 -4.50E-05
33 Broy./Diag. 0.40E+00 71.5 0.00000705 -4911.5797664533 3.27E-05
34 Broy./Diag. 0.40E+00 71.3 0.00000863 -4911.5797988194 -3.24E-05
35 Broy./Diag. 0.40E+00 72.0 0.00000610 -4911.5797740215 2.48E-05
36 Broy./Diag. 0.40E+00 69.0 0.00000781 -4911.5797629966 1.10E-05
37 Broy./Diag. 0.40E+00 70.2 0.00000538 -4911.5797966938 -3.37E-05
38 Broy./Diag. 0.40E+00 70.6 0.00000299 -4911.5797691500 2.75E-05
39 Broy./Diag. 0.40E+00 69.7 0.00000339 -4911.5797808103 -1.17E-05
40 Broy./Diag. 0.40E+00 68.2 0.00000427 -4911.5797654216 1.54E-05
41 Broy./Diag. 0.40E+00 70.6 0.00000342 -4911.5797770933 -1.17E-05
42 Broy./Diag. 0.40E+00 70.5 0.00000368 -4911.5797766328 4.60E-07
43 Broy./Diag. 0.40E+00 70.7 0.00000287 -4911.5797598464 1.68E-05
44 Broy./Diag. 0.40E+00 69.9 0.00000152 -4911.5797737281 -1.39E-05
45 Broy./Diag. 0.40E+00 70.4 0.00000161 -4911.5797671258 6.60E-06
46 Broy./Diag. 0.40E+00 71.0 0.00000178 -4911.5797729362 -5.81E-06
47 Broy./Diag. 0.40E+00 71.3 0.00000172 -4911.5797659276 7.01E-06
48 Broy./Diag. 0.40E+00 68.6 0.00000160 -4911.5797658543 7.33E-08
49 Broy./Diag. 0.40E+00 69.9 0.00000145 -4911.5797718627 -6.01E-06
50 Broy./Diag. 0.40E+00 65.1 0.00000089 -4911.5797643593 7.50E-06
*** SCF run converged in 50 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008240879470
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.10198282780766
Hartree energy: 1781.21887960318691
Exchange-correlation energy: -779.57774447652082
Electronic entropic energy: -0.23254222206041
Fermi energy: 0.08816625794526
Total energy: -4911.57976435933324
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.579763371484660
MD| ***************************************************************************
MD| Step number 300
MD| Time [fs] 600.000000
MD| Conserved quantity [hartree] -0.491124908436E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 3537.030589 470.800903
MD| Energy drift per atom [K] 0.146266589590E+03 0.142175498993E+03
MD| Potential energy [hartree] -0.491157976337E+04 -0.491162174754E+04
MD| Kinetic energy [hartree] 0.330679009949E+00 0.370673965373E+00
MD| Temperature [K] 881.181839 987.758995
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 67.5 0.02666675 -4911.5775990624 -4.91E+03
2 Broy./Diag. 0.40E+00 69.8 0.08110141 -4911.6843152810 -1.07E-01
3 Broy./Diag. 0.40E+00 71.3 0.08764239 -4911.1894234507 4.95E-01
4 Broy./Diag. 0.40E+00 71.4 0.03345561 -4911.6701034008 -4.81E-01
5 Broy./Diag. 0.40E+00 71.7 0.00915941 -4911.5612366380 1.09E-01
6 Broy./Diag. 0.40E+00 61.8 0.00373381 -4911.5828533843 -2.16E-02
7 Broy./Diag. 0.40E+00 70.7 0.00250885 -4911.5719696782 1.09E-02
8 Broy./Diag. 0.40E+00 68.9 0.00231775 -4911.5936793187 -2.17E-02
9 Broy./Diag. 0.40E+00 68.1 0.00115718 -4911.5795724850 1.41E-02
10 Broy./Diag. 0.40E+00 70.8 0.00105762 -4911.5751574960 4.41E-03
11 Broy./Diag. 0.40E+00 68.7 0.00047042 -4911.5808578342 -5.70E-03
12 Broy./Diag. 0.40E+00 69.4 0.00025669 -4911.5792649542 1.59E-03
13 Broy./Diag. 0.40E+00 71.4 0.00024796 -4911.5798481519 -5.83E-04
14 Broy./Diag. 0.40E+00 71.4 0.00025564 -4911.5789879550 8.60E-04
15 Broy./Diag. 0.40E+00 69.6 0.00027327 -4911.5807118828 -1.72E-03
16 Broy./Diag. 0.40E+00 71.4 0.00030175 -4911.5798075140 9.04E-04
17 Broy./Diag. 0.40E+00 71.2 0.00026384 -4911.5785610635 1.25E-03
18 Broy./Diag. 0.40E+00 71.2 0.00012835 -4911.5799010370 -1.34E-03
19 Broy./Diag. 0.40E+00 70.4 0.00009532 -4911.5795695770 3.31E-04
20 Broy./Diag. 0.40E+00 70.2 0.00008557 -4911.5799301664 -3.61E-04
21 Broy./Diag. 0.40E+00 70.8 0.00009590 -4911.5794503022 4.80E-04
22 Broy./Diag. 0.40E+00 71.0 0.00005424 -4911.5797542871 -3.04E-04
23 Broy./Diag. 0.40E+00 68.9 0.00007843 -4911.5798369403 -8.27E-05
24 Broy./Diag. 0.40E+00 64.3 0.00004783 -4911.5794879421 3.49E-04
25 Broy./Diag. 0.40E+00 71.3 0.00002328 -4911.5797040172 -2.16E-04
26 Broy./Diag. 0.40E+00 48.5 0.00003205 -4911.5796022688 1.02E-04
27 Broy./Diag. 0.40E+00 71.2 0.00003845 -4911.5797402862 -1.38E-04
28 Broy./Diag. 0.40E+00 71.8 0.00003032 -4911.5796173866 1.23E-04
29 Broy./Diag. 0.40E+00 72.6 0.00002671 -4911.5796214503 -4.06E-06
30 Broy./Diag. 0.40E+00 71.7 0.00001984 -4911.5797370016 -1.16E-04
31 Broy./Diag. 0.40E+00 71.0 0.00001003 -4911.5796418500 9.52E-05
32 Broy./Diag. 0.40E+00 69.4 0.00001157 -4911.5796781187 -3.63E-05
33 Broy./Diag. 0.40E+00 70.0 0.00001195 -4911.5796382504 3.99E-05
34 Broy./Diag. 0.40E+00 71.6 0.00001328 -4911.5796793948 -4.11E-05
35 Broy./Diag. 0.40E+00 71.3 0.00001233 -4911.5796711899 8.20E-06
36 Broy./Diag. 0.40E+00 71.5 0.00001072 -4911.5796206412 5.05E-05
37 Broy./Diag. 0.40E+00 72.0 0.00000623 -4911.5796748897 -5.42E-05
38 Broy./Diag. 0.40E+00 71.1 0.00000715 -4911.5796525298 2.24E-05
39 Broy./Diag. 0.40E+00 71.3 0.00000477 -4911.5796738074 -2.13E-05
40 Broy./Diag. 0.40E+00 70.5 0.00000706 -4911.5796484811 2.53E-05
41 Broy./Diag. 0.40E+00 70.0 0.00000552 -4911.5796519690 -3.49E-06
42 Broy./Diag. 0.40E+00 71.4 0.00000458 -4911.5796689751 -1.70E-05
43 Broy./Diag. 0.40E+00 70.7 0.00000305 -4911.5796450434 2.39E-05
44 Broy./Diag. 0.40E+00 70.9 0.00000275 -4911.5796557155 -1.07E-05
45 Broy./Diag. 0.40E+00 71.1 0.00000195 -4911.5796477849 7.93E-06
46 Broy./Diag. 0.40E+00 71.4 0.00000290 -4911.5796574978 -9.71E-06
47 Broy./Diag. 0.40E+00 69.8 0.00000264 -4911.5796541536 3.34E-06
48 Broy./Diag. 0.40E+00 71.5 0.00000201 -4911.5796460227 8.13E-06
49 Broy./Diag. 0.40E+00 69.7 0.00000145 -4911.5796561580 -1.01E-05
50 Broy./Diag. 0.40E+00 72.0 0.00000124 -4911.5796505182 5.64E-06
51 Broy./Diag. 0.40E+00 61.6 0.00000111 -4911.5796533963 -2.88E-06
52 Broy./Diag. 0.40E+00 68.5 0.00000134 -4911.5796484312 4.97E-06
53 Broy./Diag. 0.40E+00 70.4 0.00000133 -4911.5796500948 -1.66E-06
54 Broy./Diag. 0.40E+00 70.9 0.00000115 -4911.5796536296 -3.53E-06
55 Broy./Diag. 0.40E+00 71.1 0.00000087 -4911.5796475911 6.04E-06
*** SCF run converged in 55 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008224309185
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.09691245060412
Hartree energy: 1781.22112932561527
Exchange-correlation energy: -779.57467798027847
Electronic entropic energy: -0.23267113200397
Fermi energy: 0.08817688865807
Total energy: -4911.57964759113838
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.579648518571958
MD| ***************************************************************************
MD| Step number 301
MD| Time [fs] 602.000000
MD| Conserved quantity [hartree] -0.491125733083E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 3872.061417 482.100772
MD| Energy drift per atom [K] 0.129134844955E+03 0.142132174561E+03
MD| Potential energy [hartree] -0.491157964852E+04 -0.491162160767E+04
MD| Kinetic energy [hartree] 0.322317690127E+00 0.370513313296E+00
MD| Temperature [K] 858.900887 987.330895
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 56.6 0.02695907 -4911.5768757741 -4.91E+03
2 Broy./Diag. 0.40E+00 68.0 0.08255894 -4911.6658434617 -8.90E-02
3 Broy./Diag. 0.40E+00 70.9 0.08624705 -4911.1913017420 4.75E-01
4 Broy./Diag. 0.40E+00 70.1 0.02913112 -4911.6686438668 -4.77E-01
5 Broy./Diag. 0.40E+00 71.2 0.00823696 -4911.5575202943 1.11E-01
6 Broy./Diag. 0.40E+00 71.6 0.00358728 -4911.5835837199 -2.61E-02
7 Broy./Diag. 0.40E+00 70.3 0.00327272 -4911.5714607261 1.21E-02
8 Broy./Diag. 0.40E+00 70.7 0.00261710 -4911.5908427123 -1.94E-02
9 Broy./Diag. 0.40E+00 70.2 0.00130756 -4911.5801892529 1.07E-02
10 Broy./Diag. 0.40E+00 70.5 0.00110771 -4911.5727374170 7.45E-03
11 Broy./Diag. 0.40E+00 69.1 0.00051593 -4911.5798946037 -7.16E-03
12 Broy./Diag. 0.40E+00 71.4 0.00027528 -4911.5785262506 1.37E-03
13 Broy./Diag. 0.40E+00 70.6 0.00025149 -4911.5791602595 -6.34E-04
14 Broy./Diag. 0.40E+00 70.5 0.00030142 -4911.5781503348 1.01E-03
15 Broy./Diag. 0.40E+00 70.1 0.00023871 -4911.5794055892 -1.26E-03
16 Broy./Diag. 0.40E+00 68.8 0.00028878 -4911.5791823474 2.23E-04
17 Broy./Diag. 0.40E+00 67.7 0.00023515 -4911.5776408602 1.54E-03
18 Broy./Diag. 0.40E+00 66.6 0.00013321 -4911.5790041738 -1.36E-03
19 Broy./Diag. 0.40E+00 69.1 0.00010461 -4911.5787828284 2.21E-04
20 Broy./Diag. 0.40E+00 69.8 0.00008180 -4911.5791947538 -4.12E-04
21 Broy./Diag. 0.40E+00 71.9 0.00009230 -4911.5787705434 4.24E-04
22 Broy./Diag. 0.40E+00 44.8 0.00005605 -4911.5788669512 -9.64E-05
23 Broy./Diag. 0.40E+00 68.4 0.00006779 -4911.5791064847 -2.40E-04
24 Broy./Diag. 0.40E+00 70.3 0.00005110 -4911.5787505596 3.56E-04
25 Broy./Diag. 0.40E+00 70.0 0.00003014 -4911.5789359827 -1.85E-04
26 Broy./Diag. 0.40E+00 70.4 0.00002951 -4911.5788316555 1.04E-04
27 Broy./Diag. 0.40E+00 71.0 0.00004042 -4911.5789952685 -1.64E-04
28 Broy./Diag. 0.40E+00 69.7 0.00002978 -4911.5789439389 5.13E-05
29 Broy./Diag. 0.40E+00 68.7 0.00002487 -4911.5788656766 7.83E-05
30 Broy./Diag. 0.40E+00 72.0 0.00002054 -4911.5790028815 -1.37E-04
31 Broy./Diag. 0.40E+00 70.7 0.00001037 -4911.5789230374 7.98E-05
32 Broy./Diag. 0.40E+00 71.5 0.00001104 -4911.5789624546 -3.94E-05
33 Broy./Diag. 0.40E+00 69.1 0.00001336 -4911.5789167647 4.57E-05
34 Broy./Diag. 0.40E+00 71.6 0.00001214 -4911.5789407427 -2.40E-05
35 Broy./Diag. 0.40E+00 71.0 0.00001195 -4911.5789653634 -2.46E-05
36 Broy./Diag. 0.40E+00 72.2 0.00001152 -4911.5789045374 6.08E-05
37 Broy./Diag. 0.40E+00 70.5 0.00000639 -4911.5789551506 -5.06E-05
38 Broy./Diag. 0.40E+00 72.1 0.00000725 -4911.5789351473 2.00E-05
39 Broy./Diag. 0.40E+00 72.2 0.00000600 -4911.5789617900 -2.66E-05
40 Broy./Diag. 0.40E+00 71.2 0.00000646 -4911.5789439435 1.78E-05
41 Broy./Diag. 0.40E+00 72.8 0.00000549 -4911.5789306594 1.33E-05
42 Broy./Diag. 0.40E+00 71.7 0.00000485 -4911.5789575276 -2.69E-05
43 Broy./Diag. 0.40E+00 72.1 0.00000309 -4911.5789358717 2.17E-05
44 Broy./Diag. 0.40E+00 72.0 0.00000312 -4911.5789460367 -1.02E-05
45 Broy./Diag. 0.40E+00 67.1 0.00000253 -4911.5789362582 9.78E-06
46 Broy./Diag. 0.40E+00 71.5 0.00000264 -4911.5789452361 -8.98E-06
47 Broy./Diag. 0.40E+00 72.6 0.00000278 -4911.5789488463 -3.61E-06
48 Broy./Diag. 0.40E+00 67.9 0.00000209 -4911.5789358379 1.30E-05
49 Broy./Diag. 0.40E+00 71.4 0.00000144 -4911.5789462533 -1.04E-05
50 Broy./Diag. 0.40E+00 72.4 0.00000142 -4911.5789416367 4.62E-06
51 Broy./Diag. 0.40E+00 70.6 0.00000120 -4911.5789457026 -4.07E-06
52 Broy./Diag. 0.40E+00 70.9 0.00000121 -4911.5789412714 4.43E-06
53 Broy./Diag. 0.40E+00 70.9 0.00000140 -4911.5789403822 8.89E-07
54 Broy./Diag. 0.40E+00 69.7 0.00000112 -4911.5789465335 -6.15E-06
55 Broy./Diag. 0.40E+00 70.9 0.00000091 -4911.5789405439 5.99E-06
*** SCF run converged in 55 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008215549906
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.08578177366780
Hartree energy: 1781.22765357623894
Exchange-correlation energy: -779.56925526908856
Electronic entropic energy: -0.23278027748300
Fermi energy: 0.08817611016873
Total energy: -4911.57894054387725
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.578941886188659
MD| ***************************************************************************
MD| Step number 302
MD| Time [fs] 604.000000
MD| Conserved quantity [hartree] -0.491125212338E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 3882.691347 493.361005
MD| Energy drift per atom [K] 0.139953126224E+03 0.142124959169E+03
MD| Potential energy [hartree] -0.491157894189E+04 -0.491162146640E+04
MD| Kinetic energy [hartree] 0.326818501609E+00 0.370368628489E+00
MD| Temperature [K] 870.894492 986.945344
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 69.0 0.02658984 -4911.5751117167 -4.91E+03
2 Broy./Diag. 0.40E+00 62.2 0.07775040 -4911.6441821908 -6.91E-02
3 Broy./Diag. 0.40E+00 70.1 0.08148198 -4911.2191692493 4.25E-01
4 Broy./Diag. 0.40E+00 71.0 0.02592976 -4911.6668897359 -4.48E-01
5 Broy./Diag. 0.40E+00 71.0 0.00980728 -4911.5529807061 1.14E-01
6 Broy./Diag. 0.40E+00 71.9 0.00421989 -4911.5844987870 -3.15E-02
7 Broy./Diag. 0.40E+00 67.4 0.00356567 -4911.5687654263 1.57E-02
8 Broy./Diag. 0.40E+00 71.1 0.00250436 -4911.5867938684 -1.80E-02
9 Broy./Diag. 0.40E+00 72.4 0.00138664 -4911.5796920419 7.10E-03
10 Broy./Diag. 0.40E+00 71.3 0.00111668 -4911.5699817696 9.71E-03
11 Broy./Diag. 0.40E+00 71.1 0.00062159 -4911.5777128522 -7.73E-03
12 Broy./Diag. 0.40E+00 72.0 0.00032112 -4911.5767373428 9.76E-04
13 Broy./Diag. 0.40E+00 71.8 0.00024547 -4911.5776627652 -9.25E-04
14 Broy./Diag. 0.40E+00 70.4 0.00028304 -4911.5763689697 1.29E-03
15 Broy./Diag. 0.40E+00 71.4 0.00020637 -4911.5771637648 -7.95E-04
16 Broy./Diag. 0.40E+00 71.9 0.00026468 -4911.5774943807 -3.31E-04
17 Broy./Diag. 0.40E+00 69.8 0.00021909 -4911.5759557575 1.54E-03
18 Broy./Diag. 0.40E+00 68.5 0.00014919 -4911.5771516473 -1.20E-03
19 Broy./Diag. 0.40E+00 71.4 0.00010639 -4911.5769489788 2.03E-04
20 Broy./Diag. 0.40E+00 71.2 0.00008686 -4911.5774831049 -5.34E-04
21 Broy./Diag. 0.40E+00 71.0 0.00008144 -4911.5771352930 3.48E-04
22 Broy./Diag. 0.40E+00 71.7 0.00005712 -4911.5770262857 1.09E-04
23 Broy./Diag. 0.40E+00 70.3 0.00005956 -4911.5773465072 -3.20E-04
24 Broy./Diag. 0.40E+00 70.3 0.00005691 -4911.5770434761 3.03E-04
25 Broy./Diag. 0.40E+00 70.3 0.00003322 -4911.5772122365 -1.69E-04
26 Broy./Diag. 0.40E+00 72.5 0.00002739 -4911.5770698878 1.42E-04
27 Broy./Diag. 0.40E+00 71.8 0.00003646 -4911.5772364248 -1.67E-04
28 Broy./Diag. 0.40E+00 73.5 0.00003320 -4911.5772666497 -3.02E-05
29 Broy./Diag. 0.40E+00 71.4 0.00002289 -4911.5771323644 1.34E-04
30 Broy./Diag. 0.40E+00 71.6 0.00002420 -4911.5772697005 -1.37E-04
31 Broy./Diag. 0.40E+00 71.3 0.00001264 -4911.5771933816 7.63E-05
32 Broy./Diag. 0.40E+00 70.1 0.00001086 -4911.5772511931 -5.78E-05
33 Broy./Diag. 0.40E+00 71.3 0.00001304 -4911.5772013714 4.98E-05
34 Broy./Diag. 0.40E+00 71.4 0.00001372 -4911.5772000018 1.37E-06
35 Broy./Diag. 0.40E+00 71.0 0.00001091 -4911.5772502313 -5.02E-05
36 Broy./Diag. 0.40E+00 70.7 0.00001356 -4911.5771911844 5.90E-05
37 Broy./Diag. 0.40E+00 71.2 0.00000746 -4911.5772400589 -4.89E-05
38 Broy./Diag. 0.40E+00 71.5 0.00000705 -4911.5772135104 2.65E-05
39 Broy./Diag. 0.40E+00 71.0 0.00000587 -4911.5772416369 -2.81E-05
40 Broy./Diag. 0.40E+00 71.1 0.00000736 -4911.5772355925 6.04E-06
41 Broy./Diag. 0.40E+00 70.9 0.00000548 -4911.5772099578 2.56E-05
42 Broy./Diag. 0.40E+00 73.1 0.00000578 -4911.5772410089 -3.11E-05
43 Broy./Diag. 0.40E+00 66.4 0.00000355 -4911.5772204992 2.05E-05
44 Broy./Diag. 0.40E+00 70.8 0.00000325 -4911.5772337733 -1.33E-05
45 Broy./Diag. 0.40E+00 72.1 0.00000262 -4911.5772227975 1.10E-05
46 Broy./Diag. 0.40E+00 72.9 0.00000310 -4911.5772281684 -5.37E-06
47 Broy./Diag. 0.40E+00 72.2 0.00000285 -4911.5772374581 -9.29E-06
48 Broy./Diag. 0.40E+00 73.1 0.00000272 -4911.5772223340 1.51E-05
49 Broy./Diag. 0.40E+00 72.1 0.00000168 -4911.5772331291 -1.08E-05
50 Broy./Diag. 0.40E+00 73.2 0.00000153 -4911.5772276466 5.48E-06
51 Broy./Diag. 0.40E+00 73.3 0.00000129 -4911.5772327339 -5.09E-06
52 Broy./Diag. 0.40E+00 73.2 0.00000148 -4911.5772299131 2.82E-06
53 Broy./Diag. 0.40E+00 73.6 0.00000145 -4911.5772264717 3.44E-06
54 Broy./Diag. 0.40E+00 72.3 0.00000143 -4911.5772340496 -7.58E-06
55 Broy./Diag. 0.40E+00 71.8 0.00000102 -4911.5772282344 5.82E-06
56 Broy./Diag. 0.40E+00 64.6 0.00000074 -4911.5772315986 -3.36E-06
*** SCF run converged in 56 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008214747444
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.07121720429495
Hartree energy: 1781.23694298430837
Exchange-correlation energy: -779.56214087234719
Electronic entropic energy: -0.23291054907646
Fermi energy: 0.08817027931137
Total energy: -4911.57723159857505
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.577230124915332
MD| ***************************************************************************
MD| Step number 303
MD| Time [fs] 606.000000
MD| Conserved quantity [hartree] -0.491124096617E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 4011.810006 504.973048
MD| Energy drift per atom [K] 0.163131852755E+03 0.142194288851E+03
MD| Potential energy [hartree] -0.491157723012E+04 -0.491162132040E+04
MD| Kinetic energy [hartree] 0.336263957851E+00 0.370256071820E+00
MD| Temperature [K] 896.064413 986.645407
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 65.6 0.02535229 -4911.5729667160 -4.91E+03
2 Broy./Diag. 0.40E+00 70.2 0.07448767 -4911.6459463359 -7.30E-02
3 Broy./Diag. 0.40E+00 70.7 0.07786623 -4911.2142601695 4.32E-01
4 Broy./Diag. 0.40E+00 71.6 0.02509111 -4911.6686891097 -4.54E-01
5 Broy./Diag. 0.40E+00 71.0 0.01138976 -4911.5554036408 1.13E-01
6 Broy./Diag. 0.40E+00 70.7 0.00526157 -4911.5805509515 -2.51E-02
7 Broy./Diag. 0.40E+00 71.0 0.00379661 -4911.5668090364 1.37E-02
8 Broy./Diag. 0.40E+00 71.4 0.00213637 -4911.5822153284 -1.54E-02
9 Broy./Diag. 0.40E+00 69.3 0.00131691 -4911.5779729032 4.24E-03
10 Broy./Diag. 0.40E+00 69.2 0.00107673 -4911.5674218148 1.06E-02
11 Broy./Diag. 0.40E+00 73.2 0.00063699 -4911.5754557392 -8.03E-03
12 Broy./Diag. 0.40E+00 45.5 0.00038022 -4911.5747231143 7.33E-04
13 Broy./Diag. 0.40E+00 64.6 0.00025149 -4911.5754709229 -7.48E-04
14 Broy./Diag. 0.40E+00 70.1 0.00023450 -4911.5743462731 1.12E-03
15 Broy./Diag. 0.40E+00 69.7 0.00019068 -4911.5748436931 -4.97E-04
16 Broy./Diag. 0.40E+00 68.7 0.00023211 -4911.5753905171 -5.47E-04
17 Broy./Diag. 0.40E+00 70.5 0.00022455 -4911.5738638717 1.53E-03
18 Broy./Diag. 0.40E+00 70.0 0.00015862 -4911.5749447888 -1.08E-03
19 Broy./Diag. 0.40E+00 69.8 0.00010061 -4911.5748583694 8.64E-05
20 Broy./Diag. 0.40E+00 71.0 0.00008533 -4911.5753188360 -4.60E-04
21 Broy./Diag. 0.40E+00 72.7 0.00007790 -4911.5750390546 2.80E-04
22 Broy./Diag. 0.40E+00 71.4 0.00005490 -4911.5748508231 1.88E-04
23 Broy./Diag. 0.40E+00 72.6 0.00006043 -4911.5752197133 -3.69E-04
24 Broy./Diag. 0.40E+00 69.4 0.00005831 -4911.5749381457 2.82E-04
25 Broy./Diag. 0.40E+00 69.9 0.00003640 -4911.5750534457 -1.15E-04
26 Broy./Diag. 0.40E+00 72.4 0.00002861 -4911.5749438192 1.10E-04
27 Broy./Diag. 0.40E+00 69.9 0.00003535 -4911.5750841755 -1.40E-04
28 Broy./Diag. 0.40E+00 70.1 0.00003171 -4911.5751492873 -6.51E-05
29 Broy./Diag. 0.40E+00 69.7 0.00002576 -4911.5749848345 1.64E-04
30 Broy./Diag. 0.40E+00 71.5 0.00002720 -4911.5751276681 -1.43E-04
31 Broy./Diag. 0.40E+00 70.7 0.00001660 -4911.5750643955 6.33E-05
32 Broy./Diag. 0.40E+00 71.2 0.00001108 -4911.5751153141 -5.09E-05
33 Broy./Diag. 0.40E+00 71.7 0.00001274 -4911.5750695738 4.57E-05
34 Broy./Diag. 0.40E+00 70.5 0.00001252 -4911.5750557724 1.38E-05
35 Broy./Diag. 0.40E+00 69.8 0.00001009 -4911.5751169273 -6.12E-05
36 Broy./Diag. 0.40E+00 70.4 0.00001379 -4911.5750588304 5.81E-05
37 Broy./Diag. 0.40E+00 72.2 0.00000888 -4911.5750984502 -3.96E-05
38 Broy./Diag. 0.40E+00 48.4 0.00000677 -4911.5750779029 2.05E-05
39 Broy./Diag. 0.40E+00 68.9 0.00000624 -4911.5751022191 -2.43E-05
40 Broy./Diag. 0.40E+00 68.2 0.00000715 -4911.5751016569 5.62E-07
41 Broy./Diag. 0.40E+00 71.9 0.00000523 -4911.5750691154 3.25E-05
42 Broy./Diag. 0.40E+00 71.3 0.00000609 -4911.5751031481 -3.40E-05
43 Broy./Diag. 0.40E+00 70.9 0.00000416 -4911.5750852078 1.79E-05
44 Broy./Diag. 0.40E+00 59.8 0.00000290 -4911.5750956077 -1.04E-05
45 Broy./Diag. 0.40E+00 70.4 0.00000264 -4911.5750867568 8.85E-06
46 Broy./Diag. 0.40E+00 71.1 0.00000303 -4911.5750897012 -2.94E-06
47 Broy./Diag. 0.40E+00 72.1 0.00000275 -4911.5751019677 -1.23E-05
48 Broy./Diag. 0.40E+00 72.3 0.00000305 -4911.5750850281 1.69E-05
49 Broy./Diag. 0.40E+00 72.6 0.00000210 -4911.5750953719 -1.03E-05
50 Broy./Diag. 0.40E+00 75.7 0.00000152 -4911.5750907471 4.62E-06
51 Broy./Diag. 0.40E+00 70.5 0.00000145 -4911.5750952308 -4.48E-06
52 Broy./Diag. 0.40E+00 69.5 0.00000143 -4911.5750933941 1.84E-06
53 Broy./Diag. 0.40E+00 69.3 0.00000133 -4911.5750885786 4.82E-06
54 Broy./Diag. 0.40E+00 70.8 0.00000147 -4911.5750968392 -8.26E-06
55 Broy./Diag. 0.40E+00 71.2 0.00000113 -4911.5750915529 5.29E-06
56 Broy./Diag. 0.40E+00 71.2 0.00000068 -4911.5750940605 -2.51E-06
*** SCF run converged in 56 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999974 -0.0000000026
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008218746393
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.05531589353268
Hartree energy: 1781.24739285613759
Exchange-correlation energy: -779.55441970926313
Electronic entropic energy: -0.23304277775470
Fermi energy: 0.08816510746199
Total energy: -4911.57509406045119
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.575092814858181
MD| ***************************************************************************
MD| Step number 304
MD| Time [fs] 608.000000
MD| Conserved quantity [hartree] -0.491123428007E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 3928.368417 516.234217
MD| Energy drift per atom [K] 0.177021984439E+03 0.142308853639E+03
MD| Potential energy [hartree] -0.491157509281E+04 -0.491162116834E+04
MD| Kinetic energy [hartree] 0.340812745079E+00 0.370159218772E+00
MD| Temperature [K] 908.185861 986.387316
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 66.4 0.02281416 -4911.5706488642 -4.91E+03
2 Broy./Diag. 0.40E+00 67.7 0.06773374 -4911.6180663444 -4.74E-02
3 Broy./Diag. 0.40E+00 71.6 0.06923071 -4911.2732901557 3.45E-01
4 Broy./Diag. 0.40E+00 71.3 0.02489397 -4911.6581219453 -3.85E-01
5 Broy./Diag. 0.40E+00 66.3 0.01190955 -4911.5500997603 1.08E-01
6 Broy./Diag. 0.40E+00 70.7 0.00536847 -4911.5796286707 -2.95E-02
7 Broy./Diag. 0.40E+00 65.9 0.00315495 -4911.5664860420 1.31E-02
8 Broy./Diag. 0.40E+00 68.9 0.00173661 -4911.5765339048 -1.00E-02
9 Broy./Diag. 0.40E+00 69.6 0.00117284 -4911.5748083955 1.73E-03
10 Broy./Diag. 0.40E+00 70.8 0.00092374 -4911.5660792502 8.73E-03
11 Broy./Diag. 0.40E+00 70.8 0.00059200 -4911.5727469092 -6.67E-03
12 Broy./Diag. 0.40E+00 70.4 0.00037834 -4911.5720257416 7.21E-04
13 Broy./Diag. 0.40E+00 68.9 0.00022732 -4911.5727840503 -7.58E-04
14 Broy./Diag. 0.40E+00 68.6 0.00019442 -4911.5719033859 8.81E-04
15 Broy./Diag. 0.40E+00 69.8 0.00015850 -4911.5721547693 -2.51E-04
16 Broy./Diag. 0.40E+00 70.3 0.00017952 -4911.5727143402 -5.60E-04
17 Broy./Diag. 0.40E+00 71.0 0.00019567 -4911.5715411229 1.17E-03
18 Broy./Diag. 0.40E+00 72.2 0.00014302 -4911.5723960974 -8.55E-04
19 Broy./Diag. 0.40E+00 70.6 0.00008869 -4911.5723310537 6.50E-05
20 Broy./Diag. 0.40E+00 69.9 0.00006605 -4911.5726889183 -3.58E-04
21 Broy./Diag. 0.40E+00 70.3 0.00006457 -4911.5725150436 1.74E-04
22 Broy./Diag. 0.40E+00 68.5 0.00004639 -4911.5723133378 2.02E-04
23 Broy./Diag. 0.40E+00 70.0 0.00005258 -4911.5726433238 -3.30E-04
24 Broy./Diag. 0.40E+00 70.6 0.00005273 -4911.5724240812 2.19E-04
25 Broy./Diag. 0.40E+00 69.9 0.00003305 -4911.5725125706 -8.85E-05
26 Broy./Diag. 0.40E+00 70.9 0.00002127 -4911.5724278229 8.47E-05
27 Broy./Diag. 0.40E+00 69.4 0.00002807 -4911.5725344912 -1.07E-04
28 Broy./Diag. 0.40E+00 70.9 0.00002583 -4911.5726103399 -7.58E-05
29 Broy./Diag. 0.40E+00 70.5 0.00002234 -4911.5724681391 1.42E-04
30 Broy./Diag. 0.40E+00 69.7 0.00002361 -4911.5725796251 -1.11E-04
31 Broy./Diag. 0.40E+00 68.8 0.00001486 -4911.5725348406 4.48E-05
32 Broy./Diag. 0.40E+00 72.4 0.00000857 -4911.5725778247 -4.30E-05
33 Broy./Diag. 0.40E+00 63.6 0.00001005 -4911.5725440275 3.38E-05
34 Broy./Diag. 0.40E+00 68.2 0.00001018 -4911.5725270996 1.69E-05
35 Broy./Diag. 0.40E+00 70.2 0.00000878 -4911.5725834000 -5.63E-05
36 Broy./Diag. 0.40E+00 70.8 0.00001182 -4911.5725395581 4.38E-05
37 Broy./Diag. 0.40E+00 70.2 0.00000792 -4911.5725693361 -2.98E-05
38 Broy./Diag. 0.40E+00 71.1 0.00000527 -4911.5725533506 1.60E-05
39 Broy./Diag. 0.40E+00 62.5 0.00000495 -4911.5725712454 -1.79E-05
40 Broy./Diag. 0.40E+00 70.6 0.00000575 -4911.5725766969 -5.45E-06
41 Broy./Diag. 0.40E+00 71.8 0.00000403 -4911.5725470640 2.96E-05
42 Broy./Diag. 0.40E+00 71.0 0.00000513 -4911.5725749209 -2.79E-05
43 Broy./Diag. 0.40E+00 72.9 0.00000360 -4911.5725625782 1.23E-05
44 Broy./Diag. 0.40E+00 71.0 0.00000225 -4911.5725713633 -8.79E-06
45 Broy./Diag. 0.40E+00 71.3 0.00000208 -4911.5725652358 6.13E-06
46 Broy./Diag. 0.40E+00 71.1 0.00000240 -4911.5725661185 -8.83E-07
47 Broy./Diag. 0.40E+00 70.0 0.00000208 -4911.5725777365 -1.16E-05
48 Broy./Diag. 0.40E+00 69.6 0.00000259 -4911.5725646951 1.30E-05
49 Broy./Diag. 0.40E+00 71.4 0.00000184 -4911.5725724002 -7.71E-06
50 Broy./Diag. 0.40E+00 71.5 0.00000118 -4911.5725688343 3.57E-06
51 Broy./Diag. 0.40E+00 70.6 0.00000114 -4911.5725723404 -3.51E-06
52 Broy./Diag. 0.40E+00 70.7 0.00000112 -4911.5725719855 3.55E-07
53 Broy./Diag. 0.40E+00 70.5 0.00000101 -4911.5725676579 4.33E-06
54 Broy./Diag. 0.40E+00 70.5 0.00000122 -4911.5725742679 -6.61E-06
55 Broy./Diag. 0.40E+00 56.8 0.00000098 -4911.5725705706 3.70E-06
*** SCF run converged in 55 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008224527810
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.03811182119352
Hartree energy: 1781.25892860036220
Exchange-correlation energy: -779.54612180037361
Electronic entropic energy: -0.23314892985171
Fermi energy: 0.08815672615708
Total energy: -4911.57257057055995
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.572572659112666
MD| ***************************************************************************
MD| Step number 305
MD| Time [fs] 610.000000
MD| Conserved quantity [hartree] -0.491124903661E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 3868.803904 527.226249
MD| Energy drift per atom [K] 0.146365801701E+03 0.142322155108E+03
MD| Potential energy [hartree] -0.491157257266E+04 -0.491162100901E+04
MD| Kinetic energy [hartree] 0.323536053914E+00 0.370006355936E+00
MD| Temperature [K] 862.147540 985.979973
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 66.7 0.01840357 -4911.5688646499 -4.91E+03
2 Broy./Diag. 0.40E+00 66.9 0.05163725 -4911.5701393405 -1.27E-03
3 Broy./Diag. 0.40E+00 69.3 0.05335231 -4911.3916914890 1.78E-01
4 Broy./Diag. 0.40E+00 69.8 0.02179833 -4911.6368448026 -2.45E-01
5 Broy./Diag. 0.40E+00 71.2 0.01117981 -4911.5401334231 9.67E-02
6 Broy./Diag. 0.40E+00 70.9 0.00503946 -4911.5816963096 -4.16E-02
7 Broy./Diag. 0.40E+00 71.7 0.00237038 -4911.5661307341 1.56E-02
8 Broy./Diag. 0.40E+00 70.9 0.00144861 -4911.5707963134 -4.67E-03
9 Broy./Diag. 0.40E+00 69.6 0.00109200 -4911.5715987238 -8.02E-04
10 Broy./Diag. 0.40E+00 70.3 0.00078292 -4911.5659176853 5.68E-03
11 Broy./Diag. 0.40E+00 71.2 0.00057635 -4911.5704316902 -4.51E-03
12 Broy./Diag. 0.40E+00 70.5 0.00035584 -4911.5692867094 1.14E-03
13 Broy./Diag. 0.40E+00 71.2 0.00020283 -4911.5703984836 -1.11E-03
14 Broy./Diag. 0.40E+00 72.5 0.00016110 -4911.5696743923 7.24E-04
15 Broy./Diag. 0.40E+00 71.0 0.00015614 -4911.5697597925 -8.54E-05
16 Broy./Diag. 0.40E+00 70.8 0.00016131 -4911.5704315985 -6.72E-04
17 Broy./Diag. 0.40E+00 71.1 0.00018619 -4911.5695726172 8.59E-04
18 Broy./Diag. 0.40E+00 69.6 0.00014455 -4911.5702540290 -6.81E-04
19 Broy./Diag. 0.40E+00 71.5 0.00008070 -4911.5701059663 1.48E-04
20 Broy./Diag. 0.40E+00 71.3 0.00005614 -4911.5704817428 -3.76E-04
21 Broy./Diag. 0.40E+00 71.0 0.00006515 -4911.5704215218 6.02E-05
22 Broy./Diag. 0.40E+00 68.3 0.00004758 -4911.5701904282 2.31E-04
23 Broy./Diag. 0.40E+00 71.1 0.00005136 -4911.5705012122 -3.11E-04
24 Broy./Diag. 0.40E+00 71.2 0.00005098 -4911.5703384936 1.63E-04
25 Broy./Diag. 0.40E+00 71.3 0.00003263 -4911.5704455599 -1.07E-04
26 Broy./Diag. 0.40E+00 68.8 0.00001761 -4911.5703309597 1.15E-04
27 Broy./Diag. 0.40E+00 68.9 0.00002982 -4911.5704464438 -1.15E-04
28 Broy./Diag. 0.40E+00 74.2 0.00002928 -4911.5705496489 -1.03E-04
29 Broy./Diag. 0.40E+00 45.1 0.00002501 -4911.5704147219 1.35E-04
30 Broy./Diag. 0.40E+00 66.6 0.00002511 -4911.5705156696 -1.01E-04
31 Broy./Diag. 0.40E+00 72.0 0.00001492 -4911.5704710578 4.46E-05
32 Broy./Diag. 0.40E+00 72.1 0.00000836 -4911.5705357599 -6.47E-05
33 Broy./Diag. 0.40E+00 71.2 0.00001018 -4911.5705022914 3.35E-05
34 Broy./Diag. 0.40E+00 70.7 0.00001047 -4911.5704769872 2.53E-05
35 Broy./Diag. 0.40E+00 70.1 0.00000873 -4911.5705356791 -5.87E-05
36 Broy./Diag. 0.40E+00 70.2 0.00001185 -4911.5705066843 2.90E-05
37 Broy./Diag. 0.40E+00 71.4 0.00000800 -4911.5705357900 -2.91E-05
38 Broy./Diag. 0.40E+00 70.9 0.00000526 -4911.5705148528 2.09E-05
39 Broy./Diag. 0.40E+00 71.6 0.00000503 -4911.5705354250 -2.06E-05
40 Broy./Diag. 0.40E+00 69.3 0.00000623 -4911.5705534614 -1.80E-05
41 Broy./Diag. 0.40E+00 70.3 0.00000427 -4911.5705212049 3.23E-05
42 Broy./Diag. 0.40E+00 70.8 0.00000519 -4911.5705442519 -2.30E-05
43 Broy./Diag. 0.40E+00 70.5 0.00000341 -4911.5705353438 8.91E-06
44 Broy./Diag. 0.40E+00 68.7 0.00000234 -4911.5705488189 -1.35E-05
45 Broy./Diag. 0.40E+00 70.2 0.00000201 -4911.5705416786 7.14E-06
46 Broy./Diag. 0.40E+00 71.2 0.00000270 -4911.5705411838 4.95E-07
47 Broy./Diag. 0.40E+00 71.9 0.00000202 -4911.5705556611 -1.45E-05
48 Broy./Diag. 0.40E+00 70.7 0.00000281 -4911.5705459699 9.69E-06
49 Broy./Diag. 0.40E+00 71.1 0.00000196 -4911.5705530693 -7.10E-06
50 Broy./Diag. 0.40E+00 71.9 0.00000122 -4911.5705474158 5.65E-06
51 Broy./Diag. 0.40E+00 71.2 0.00000100 -4911.5705526598 -5.24E-06
*** SCF run converged in 51 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008228513242
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.01356918323881
Hartree energy: 1781.27487422790591
Exchange-correlation energy: -779.53547167397278
Electronic entropic energy: -0.23318418019073
Fermi energy: 0.08813674206810
Total energy: -4911.57055265981944
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.570558083557444
MD| ***************************************************************************
MD| Step number 306
MD| Time [fs] 612.000000
MD| Conserved quantity [hartree] -0.491125245136E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 3611.143732 537.304411
MD| Energy drift per atom [K] 0.139271768075E+03 0.142312186523E+03
MD| Potential energy [hartree] -0.491157055808E+04 -0.491162084414E+04
MD| Kinetic energy [hartree] 0.318106723191E+00 0.369836749293E+00
MD| Temperature [K] 847.679650 985.528011
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 68.9 0.01587654 -4911.5678433488 -4.91E+03
2 Broy./Diag. 0.40E+00 72.0 0.04022820 -4911.5241119198 4.37E-02
3 Broy./Diag. 0.40E+00 65.5 0.04441517 -4911.5371977887 -1.31E-02
4 Broy./Diag. 0.40E+00 68.5 0.01596908 -4911.6021986629 -6.50E-02
5 Broy./Diag. 0.40E+00 70.6 0.01116848 -4911.5339811853 6.82E-02
6 Broy./Diag. 0.40E+00 55.8 0.00656950 -4911.5919742943 -5.80E-02
7 Broy./Diag. 0.40E+00 71.0 0.00245309 -4911.5677812617 2.42E-02
8 Broy./Diag. 0.40E+00 71.3 0.00109283 -4911.5665961919 1.19E-03
9 Broy./Diag. 0.40E+00 70.1 0.00097442 -4911.5690481512 -2.45E-03
10 Broy./Diag. 0.40E+00 63.2 0.00072844 -4911.5674757257 1.57E-03
11 Broy./Diag. 0.40E+00 70.1 0.00040754 -4911.5693743684 -1.90E-03
12 Broy./Diag. 0.40E+00 70.9 0.00040424 -4911.5678276862 1.55E-03
13 Broy./Diag. 0.40E+00 72.0 0.00024125 -4911.5693233931 -1.50E-03
14 Broy./Diag. 0.40E+00 71.5 0.00011014 -4911.5686366989 6.87E-04
15 Broy./Diag. 0.40E+00 71.2 0.00015080 -4911.5687854760 -1.49E-04
16 Broy./Diag. 0.40E+00 70.1 0.00016282 -4911.5692061286 -4.21E-04
17 Broy./Diag. 0.40E+00 71.3 0.00011299 -4911.5687186333 4.87E-04
18 Broy./Diag. 0.40E+00 70.8 0.00014333 -4911.5692457936 -5.27E-04
19 Broy./Diag. 0.40E+00 71.7 0.00010155 -4911.5689902586 2.56E-04
20 Broy./Diag. 0.40E+00 71.4 0.00005090 -4911.5693669355 -3.77E-04
21 Broy./Diag. 0.40E+00 70.9 0.00005736 -4911.5692703470 9.66E-05
22 Broy./Diag. 0.40E+00 72.4 0.00005825 -4911.5691715551 9.88E-05
23 Broy./Diag. 0.40E+00 71.3 0.00003639 -4911.5694205861 -2.49E-04
24 Broy./Diag. 0.40E+00 71.5 0.00005150 -4911.5692756418 1.45E-04
25 Broy./Diag. 0.40E+00 71.5 0.00004211 -4911.5694010927 -1.25E-04
26 Broy./Diag. 0.40E+00 70.7 0.00002217 -4911.5692405621 1.61E-04
27 Broy./Diag. 0.40E+00 69.4 0.00002579 -4911.5693843683 -1.44E-04
28 Broy./Diag. 0.40E+00 72.3 0.00002963 -4911.5694406257 -5.63E-05
29 Broy./Diag. 0.40E+00 47.4 0.00001811 -4911.5693510065 8.96E-05
30 Broy./Diag. 0.40E+00 68.3 0.00002547 -4911.5694364223 -8.54E-05
31 Broy./Diag. 0.40E+00 70.4 0.00002068 -4911.5693909153 4.55E-05
32 Broy./Diag. 0.40E+00 70.4 0.00001138 -4911.5694864961 -9.56E-05
33 Broy./Diag. 0.40E+00 71.0 0.00001030 -4911.5694254667 6.10E-05
34 Broy./Diag. 0.40E+00 70.8 0.00001236 -4911.5694101928 1.53E-05
35 Broy./Diag. 0.40E+00 68.8 0.00000780 -4911.5694648662 -5.47E-05
36 Broy./Diag. 0.40E+00 70.2 0.00001187 -4911.5694447011 2.02E-05
37 Broy./Diag. 0.40E+00 71.5 0.00001005 -4911.5694701582 -2.55E-05
38 Broy./Diag. 0.40E+00 71.6 0.00000602 -4911.5694398593 3.03E-05
39 Broy./Diag. 0.40E+00 72.7 0.00000486 -4911.5694753298 -3.55E-05
40 Broy./Diag. 0.40E+00 71.9 0.00000710 -4911.5694903205 -1.50E-05
41 Broy./Diag. 0.40E+00 70.7 0.00000472 -4911.5694612224 2.91E-05
42 Broy./Diag. 0.40E+00 71.7 0.00000556 -4911.5694781726 -1.70E-05
43 Broy./Diag. 0.40E+00 69.6 0.00000474 -4911.5694699618 8.21E-06
44 Broy./Diag. 0.40E+00 69.5 0.00000281 -4911.5694904374 -2.05E-05
45 Broy./Diag. 0.40E+00 71.4 0.00000215 -4911.5694760547 1.44E-05
46 Broy./Diag. 0.40E+00 72.0 0.00000314 -4911.5694769659 -9.11E-07
47 Broy./Diag. 0.40E+00 71.5 0.00000252 -4911.5694915926 -1.46E-05
48 Broy./Diag. 0.40E+00 71.1 0.00000281 -4911.5694858555 5.74E-06
49 Broy./Diag. 0.40E+00 71.3 0.00000276 -4911.5694921377 -6.28E-06
50 Broy./Diag. 0.40E+00 70.5 0.00000159 -4911.5694818322 1.03E-05
51 Broy./Diag. 0.40E+00 71.3 0.00000127 -4911.5694917763 -9.94E-06
52 Broy./Diag. 0.40E+00 67.6 0.00000151 -4911.5694931692 -1.39E-06
53 Broy./Diag. 0.40E+00 71.2 0.00000130 -4911.5694873008 5.87E-06
54 Broy./Diag. 0.40E+00 72.0 0.00000113 -4911.5694916460 -4.35E-06
55 Broy./Diag. 0.40E+00 69.0 0.00000131 -4911.5694906785 9.67E-07
56 Broy./Diag. 0.40E+00 70.3 0.00000082 -4911.5694959891 -5.31E-06
*** SCF run converged in 56 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008230068654
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.98395709461693
Hartree energy: 1781.29384793272197
Exchange-correlation energy: -779.52380720778228
Electronic entropic energy: -0.23315358461797
Fermi energy: 0.08811282827979
Total energy: -4911.56949598909159
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.569497440140367
MD| ***************************************************************************
MD| Step number 307
MD| Time [fs] 614.000000
MD| Conserved quantity [hartree] -0.491125587099E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 3954.697944 548.435986
MD| Energy drift per atom [K] 0.132167607573E+03 0.142279142292E+03
MD| Potential energy [hartree] -0.491156949744E+04 -0.491162067688E+04
MD| Kinetic energy [hartree] 0.313626449973E+00 0.369653653856E+00
MD| Temperature [K] 835.740775 985.040105
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 67.3 0.01503461 -4911.5669270719 -4.91E+03
2 Broy./Diag. 0.40E+00 71.0 0.03707890 -4911.5127301138 5.42E-02
3 Broy./Diag. 0.40E+00 67.2 0.04097997 -4911.6017288234 -8.90E-02
4 Broy./Diag. 0.40E+00 63.2 0.01532654 -4911.5715834287 3.01E-02
5 Broy./Diag. 0.40E+00 67.9 0.00808340 -4911.5472311913 2.44E-02
6 Broy./Diag. 0.40E+00 69.6 0.00722704 -4911.5996972706 -5.25E-02
7 Broy./Diag. 0.40E+00 70.4 0.00328611 -4911.5654391014 3.43E-02
8 Broy./Diag. 0.40E+00 71.9 0.00138821 -4911.5666568659 -1.22E-03
9 Broy./Diag. 0.40E+00 72.9 0.00066829 -4911.5675612566 -9.04E-04
10 Broy./Diag. 0.40E+00 70.6 0.00060020 -4911.5683768095 -8.16E-04
11 Broy./Diag. 0.40E+00 70.8 0.00022931 -4911.5683656250 1.12E-05
12 Broy./Diag. 0.40E+00 72.9 0.00032026 -4911.5673241372 1.04E-03
13 Broy./Diag. 0.40E+00 70.5 0.00027248 -4911.5688435993 -1.52E-03
14 Broy./Diag. 0.40E+00 70.6 0.00013141 -4911.5679389610 9.05E-04
15 Broy./Diag. 0.40E+00 71.1 0.00008527 -4911.5682775849 -3.39E-04
16 Broy./Diag. 0.40E+00 71.6 0.00011647 -4911.5681841210 9.35E-05
17 Broy./Diag. 0.40E+00 71.1 0.00010118 -4911.5681857180 -1.60E-06
18 Broy./Diag. 0.40E+00 47.0 0.00006063 -4911.5685408966 -3.55E-04
19 Broy./Diag. 0.40E+00 67.7 0.00010328 -4911.5682818644 2.59E-04
20 Broy./Diag. 0.40E+00 70.7 0.00007403 -4911.5685610110 -2.79E-04
21 Broy./Diag. 0.40E+00 70.4 0.00002946 -4911.5683709363 1.90E-04
22 Broy./Diag. 0.40E+00 70.8 0.00003972 -4911.5685153290 -1.44E-04
23 Broy./Diag. 0.40E+00 74.1 0.00003893 -4911.5685512522 -3.59E-05
24 Broy./Diag. 0.40E+00 64.2 0.00002006 -4911.5684292633 1.22E-04
25 Broy./Diag. 0.40E+00 67.8 0.00002587 -4911.5685183989 -8.91E-05
26 Broy./Diag. 0.40E+00 71.1 0.00002218 -4911.5684848154 3.36E-05
27 Broy./Diag. 0.40E+00 71.8 0.00001247 -4911.5685547155 -6.99E-05
28 Broy./Diag. 0.40E+00 71.3 0.00001128 -4911.5684914572 6.33E-05
29 Broy./Diag. 0.40E+00 71.2 0.00001593 -4911.5685017154 -1.03E-05
30 Broy./Diag. 0.40E+00 69.8 0.00000846 -4911.5685616223 -5.99E-05
31 Broy./Diag. 0.40E+00 70.8 0.00001340 -4911.5685270026 3.46E-05
32 Broy./Diag. 0.40E+00 70.8 0.00001112 -4911.5685460118 -1.90E-05
33 Broy./Diag. 0.40E+00 70.8 0.00000601 -4911.5685079528 3.81E-05
34 Broy./Diag. 0.40E+00 72.8 0.00000456 -4911.5685478724 -3.99E-05
35 Broy./Diag. 0.40E+00 72.5 0.00000620 -4911.5685494012 -1.53E-06
36 Broy./Diag. 0.40E+00 71.7 0.00000367 -4911.5685291948 2.02E-05
37 Broy./Diag. 0.40E+00 71.3 0.00000536 -4911.5685453675 -1.62E-05
38 Broy./Diag. 0.40E+00 71.7 0.00000560 -4911.5685425292 2.84E-06
39 Broy./Diag. 0.40E+00 70.6 0.00000362 -4911.5685651400 -2.26E-05
40 Broy./Diag. 0.40E+00 71.6 0.00000237 -4911.5685440497 2.11E-05
41 Broy./Diag. 0.40E+00 71.9 0.00000371 -4911.5685444004 -3.51E-07
42 Broy./Diag. 0.40E+00 72.1 0.00000228 -4911.5685594944 -1.51E-05
43 Broy./Diag. 0.40E+00 71.9 0.00000296 -4911.5685539084 5.59E-06
44 Broy./Diag. 0.40E+00 71.7 0.00000261 -4911.5685561107 -2.20E-06
45 Broy./Diag. 0.40E+00 70.9 0.00000153 -4911.5685484648 7.65E-06
46 Broy./Diag. 0.40E+00 71.9 0.00000101 -4911.5685592507 -1.08E-05
47 Broy./Diag. 0.40E+00 69.2 0.00000171 -4911.5685604220 -1.17E-06
48 Broy./Diag. 0.40E+00 70.6 0.00000124 -4911.5685544964 5.93E-06
49 Broy./Diag. 0.40E+00 67.6 0.00000147 -4911.5685582196 -3.72E-06
50 Broy./Diag. 0.40E+00 68.1 0.00000153 -4911.5685576428 5.77E-07
51 Broy./Diag. 0.40E+00 70.4 0.00000092 -4911.5685631701 -5.53E-06
*** SCF run converged in 51 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008230281380
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.95385335985975
Hartree energy: 1781.31320048018711
Exchange-correlation energy: -779.51216994905860
Electronic entropic energy: -0.23310683409121
Fermi energy: 0.08808952875593
Total energy: -4911.56856317009169
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.568563037535569
MD| ***************************************************************************
MD| Step number 308
MD| Time [fs] 616.000000
MD| Conserved quantity [hartree] -0.491125150384E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 3607.007758 558.366414
MD| Energy drift per atom [K] 0.141240206015E+03 0.142275769122E+03
MD| Potential energy [hartree] -0.491156856304E+04 -0.491162050768E+04
MD| Kinetic energy [hartree] 0.317059196448E+00 0.369482892630E+00
MD| Temperature [K] 844.888237 984.585066
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 68.7 0.01409000 -4911.5660470622 -4.91E+03
2 Broy./Diag. 0.40E+00 71.0 0.03769925 -4911.4896655361 7.64E-02
3 Broy./Diag. 0.40E+00 71.9 0.03719667 -4911.6792434797 -1.90E-01
4 Broy./Diag. 0.40E+00 71.2 0.01591230 -4911.5154790824 1.64E-01
5 Broy./Diag. 0.40E+00 66.8 0.00891420 -4911.5737046579 -5.82E-02
6 Broy./Diag. 0.40E+00 71.0 0.00644251 -4911.5554039419 1.83E-02
7 Broy./Diag. 0.40E+00 71.1 0.00220661 -4911.5768956496 -2.15E-02
-------------- next part --------------
# Step Nr. Time[fs] Kin.[a.u.] Temp[K] Pot.[a.u.] Cons Qty[a.u.] UsedTime[s]
0 0.000000 0.375267618 1000.000000000 -4911.694758270 -4911.319490652 0.000000000
1 2.000000 0.366869095 977.619908842 -4911.692341928 -4911.325472833 733.165892686
2 4.000000 0.368886273 982.995214632 -4911.688861492 -4911.319975219 381.544777083
3 6.000000 0.356459753 949.881460071 -4911.685366123 -4911.328906370 366.179793685
4 8.000000 0.356202508 949.195963284 -4911.682646299 -4911.326443791 365.123532768
5 10.000000 0.354485926 944.621675612 -4911.680199901 -4911.325713975 367.824122168
6 12.000000 0.354773740 945.388632004 -4911.677641012 -4911.322867272 368.285266903
7 14.000000 0.350818596 934.849101420 -4911.674958439 -4911.324139843 390.766216736
8 16.000000 0.346544907 923.460724542 -4911.672495652 -4911.325950746 386.609810736
9 18.000000 0.354268661 944.042715510 -4911.669730019 -4911.315461358 392.473007465
10 20.000000 0.353870614 942.982011978 -4911.666731513 -4911.312860899 389.277946857
11 22.000000 0.347228325 925.281873666 -4911.664385065 -4911.317156741 396.508374907
12 24.000000 0.348575003 928.870455643 -4911.662738695 -4911.314163692 403.441770366
13 26.000000 0.365150245 973.039578088 -4911.661539656 -4911.296389411 372.896869461
14 28.000000 0.369320514 984.152365997 -4911.660733709 -4911.291413194 421.471107685
15 30.000000 0.364380329 970.987932324 -4911.660066329 -4911.295686001 407.037433978
16 32.000000 0.342279199 912.093616442 -4911.659888077 -4911.317608878 374.818504799
17 34.000000 0.338700878 902.558230736 -4911.660163120 -4911.321462242 324.171995380
18 36.000000 0.327995575 874.031116976 -4911.660717850 -4911.332722275 272.743222058
19 38.000000 0.328241047 874.685239899 -4911.661846543 -4911.333605496 276.245737261
20 40.000000 0.324269910 864.103093923 -4911.663199351 -4911.338929441 272.438540416
21 42.000000 0.327823478 873.572518193 -4911.665142849 -4911.337319370 326.136595447
22 44.000000 0.331640816 883.744826465 -4911.667069348 -4911.335428532 392.158858168
23 46.000000 0.317474606 845.995205819 -4911.668283661 -4911.350809056 251.810918665
24 48.000000 0.320035561 852.819548353 -4911.668934391 -4911.348898831 330.850804663
25 50.000000 0.328557927 875.529651732 -4911.668861969 -4911.340304042 366.990135621
26 52.000000 0.338639207 902.393892739 -4911.668289381 -4911.329650174 366.055841031
27 54.000000 0.343560128 915.506992024 -4911.667243901 -4911.323683773 345.773416220
28 56.000000 0.345843627 921.591979419 -4911.666005505 -4911.320161878 317.661081888
29 58.000000 0.353240003 941.301581613 -4911.664783143 -4911.311543141 261.733490074
30 60.000000 0.349883137 932.356322726 -4911.663035982 -4911.313152845 270.811499630
31 62.000000 0.347242762 925.320345746 -4911.661106839 -4911.313864077 275.431412277
32 64.000000 0.349292272 930.781808153 -4911.659017580 -4911.309725307 280.961823435
33 66.000000 0.344791248 918.787635849 -4911.657237411 -4911.312446163 266.450247153
34 68.000000 0.347959214 927.229521239 -4911.656358013 -4911.308398799 288.409716724
35 70.000000 0.350171882 933.125761120 -4911.656242242 -4911.306070360 263.233489101
36 72.000000 0.347947199 927.197503612 -4911.656526106 -4911.308578907 264.573823634
37 74.000000 0.347845220 926.925754009 -4911.656875414 -4911.309030194 308.165272910
38 76.000000 0.363403798 968.385708863 -4911.657127710 -4911.293723911 278.862074411
39 78.000000 0.355341229 946.900855873 -4911.657406966 -4911.302065738 304.839604964
40 80.000000 0.362453089 965.852291914 -4911.657988101 -4911.295535012 338.805303255
41 82.000000 0.360977579 961.920403068 -4911.658841639 -4911.297864060 340.682500042
42 84.000000 0.354932375 945.811356558 -4911.659937036 -4911.305004661 280.278516584
43 86.000000 0.363179631 967.788355530 -4911.660869103 -4911.297689472 309.642110487
44 88.000000 0.373607522 995.576234134 -4911.661393174 -4911.287785652 331.786512151
45 90.000000 0.375676491 1001.089549628 -4911.661651359 -4911.285974868 343.013275134
46 92.000000 0.381329993 1016.154802688 -4911.661555992 -4911.280226000 340.599011897
47 94.000000 0.368133843 980.990166459 -4911.661264857 -4911.293131014 259.862642217
48 96.000000 0.360748462 961.309862407 -4911.661373104 -4911.300624642 223.411145993
49 98.000000 0.374782453 998.707148143 -4911.661894871 -4911.287112418 243.204728629
50 100.000000 0.370937743 988.461899568 -4911.661856400 -4911.290918657 241.606988103
51 102.000000 0.374225341 997.222575953 -4911.661526320 -4911.287300979 225.977140338
52 104.000000 0.386684337 1030.422872686 -4911.660917595 -4911.274233258 238.036103022
53 106.000000 0.393735540 1049.212670574 -4911.660227378 -4911.266491838 239.055728150
54 108.000000 0.396441881 1056.424433820 -4911.660011586 -4911.263569705 295.484752639
55 110.000000 0.383966330 1023.180022878 -4911.660850776 -4911.276884446 316.189833654
56 112.000000 0.376921631 1004.407555795 -4911.662400237 -4911.285478605 286.304544481
57 114.000000 0.388120535 1034.250001382 -4911.664300258 -4911.276179723 253.235981342
58 116.000000 0.377772614 1006.675225573 -4911.666238518 -4911.288465904 249.687743777
59 118.000000 0.380264902 1013.316588062 -4911.668033918 -4911.287769015 259.056574084
60 120.000000 0.390712224 1041.156244093 -4911.669618132 -4911.278905909 255.783985340
61 122.000000 0.393220516 1047.840253699 -4911.670807023 -4911.277586507 263.624599183
62 124.000000 0.402343238 1072.150162592 -4911.671879426 -4911.269536188 269.221165051
63 126.000000 0.395640417 1054.288719821 -4911.672455102 -4911.276814685 232.049278073
64 128.000000 0.396464464 1056.484611031 -4911.671962050 -4911.275497586 252.231353729
65 130.000000 0.388254157 1034.606073288 -4911.670870442 -4911.282616285 238.426924582
66 132.000000 0.389938051 1039.093255865 -4911.669404874 -4911.279466822 250.647017280
67 134.000000 0.392904728 1046.998752243 -4911.667688048 -4911.274783320 245.383723689
68 136.000000 0.387171404 1031.720791103 -4911.665531449 -4911.278360045 252.404645518
69 138.000000 0.385117523 1026.247680114 -4911.663022924 -4911.277905401 251.079868555
70 140.000000 0.379350035 1010.878682281 -4911.660894499 -4911.281544464 239.465553512
71 142.000000 0.382151696 1018.344449314 -4911.659251030 -4911.277099334 256.251952584
72 144.000000 0.392671609 1046.377545751 -4911.658224682 -4911.265553072 267.166133250
73 146.000000 0.392152459 1044.994131050 -4911.657841012 -4911.265688554 240.904024662
74 148.000000 0.378458212 1008.502182009 -4911.657740549 -4911.279282337 262.489433785
75 150.000000 0.371926750 991.097370884 -4911.657726294 -4911.285799544 244.096966746
76 152.000000 0.379349884 1010.878279670 -4911.657709501 -4911.278359617 244.589881916
77 154.000000 0.378326302 1008.150672766 -4911.657745510 -4911.279419208 233.805383168
78 156.000000 0.379804599 1012.089988114 -4911.657394494 -4911.277589895 234.324624520
79 158.000000 0.376226636 1002.555557642 -4911.656466030 -4911.280239394 238.856476481
80 160.000000 0.381215398 1015.849436239 -4911.654591047 -4911.273375648 251.946491462
81 162.000000 0.376853319 1004.225520758 -4911.652074108 -4911.275220788 288.891779477
82 164.000000 0.382317977 1018.787548597 -4911.648878900 -4911.266560923 258.144215011
83 166.000000 0.395822754 1054.774605312 -4911.644668104 -4911.248845350 250.815255701
84 168.000000 0.377480967 1005.898055003 -4911.639741719 -4911.262260752 267.612281819
85 170.000000 0.374330691 997.503310120 -4911.634878648 -4911.260547956 260.529220212
86 172.000000 0.357927990 953.793965713 -4911.630275912 -4911.272347922 252.352569496
87 174.000000 0.370072791 986.157006754 -4911.625922295 -4911.255849504 267.472035754
88 176.000000 0.358460398 955.212708272 -4911.622216198 -4911.263755800 274.402731148
89 178.000000 0.358138451 954.354794386 -4911.618956182 -4911.260817731 250.087256780
90 180.000000 0.348564686 928.842962513 -4911.615965166 -4911.267400480 254.012128865
91 182.000000 0.362230262 965.258511243 -4911.613110046 -4911.250879784 261.719230691
92 184.000000 0.339458477 904.577056226 -4911.610728799 -4911.271270322 257.963785736
93 186.000000 0.342004011 911.360305739 -4911.608599976 -4911.266595965 252.778782882
94 188.000000 0.338609290 902.314172543 -4911.606352970 -4911.267743679 324.120339663
95 190.000000 0.321492670 856.702402711 -4911.604459274 -4911.282966604 316.265198113
96 192.000000 0.298586278 795.662250427 -4911.603184526 -4911.304598248 307.029720625
97 194.000000 0.309184324 823.903553135 -4911.602733701 -4911.293549377 275.048314182
98 196.000000 0.312557252 832.891613808 -4911.603074543 -4911.290517290 265.622280347
99 198.000000 0.312157198 831.825564164 -4911.603819210 -4911.291662012 336.797279257
100 200.000000 0.325528150 867.456007517 -4911.604535521 -4911.279007371 295.442665091
101 202.000000 0.336704193 897.237536086 -4911.605067412 -4911.268363219 284.804181420
102 204.000000 0.346159445 922.433558957 -4911.605099168 -4911.258939723 331.719948690
103 206.000000 0.359365722 957.625184744 -4911.604726293 -4911.245360571 369.171030134
104 208.000000 0.370151355 986.366359902 -4911.604215457 -4911.234064102 305.924481956
105 210.000000 0.385499831 1027.266441853 -4911.603373246 -4911.217873415 335.964171117
106 212.000000 0.397538026 1059.345402476 -4911.602522487 -4911.204984461 274.792445247
107 214.000000 0.400816589 1068.082001201 -4911.602372853 -4911.201556264 240.768424109
108 216.000000 0.421838876 1124.101455250 -4911.602735404 -4911.180896528 366.704502290
109 218.000000 0.418066818 1114.049807976 -4911.603645620 -4911.185578802 368.044868608
110 220.000000 0.404614057 1078.201362415 -4911.605553649 -4911.200939592 351.687308014
111 222.000000 0.418930143 1116.350367238 -4911.608277698 -4911.189347555 304.546009368
112 224.000000 0.435976098 1161.773829147 -4911.611119929 -4911.175143831 263.362407466
113 226.000000 0.429794776 1145.302059925 -4911.613652518 -4911.183857742 282.961981779
114 228.000000 0.441746098 1177.149524853 -4911.615624463 -4911.173878365 216.070724523
115 230.000000 0.429046075 1143.306946947 -4911.617360431 -4911.188314356 225.320671637
116 232.000000 0.436425483 1162.971334812 -4911.618957944 -4911.182532461 252.324890320
117 234.000000 0.444357589 1184.108534691 -4911.619984754 -4911.175627164 261.556055696
118 236.000000 0.450503352 1200.485548466 -4911.620278610 -4911.169775257 252.046339714
119 238.000000 0.441267650 1175.874573431 -4911.619698988 -4911.178431337 295.209737728
120 240.000000 0.440733241 1174.450498122 -4911.618164305 -4911.177431063 262.079009780
121 242.000000 0.442173150 1178.287517442 -4911.616004602 -4911.173831451 258.245332380
122 244.000000 0.427317296 1138.700156589 -4911.613576985 -4911.186259689 260.109707797
123 246.000000 0.432897983 1153.571376517 -4911.611212195 -4911.178314212 257.137551725
124 248.000000 0.424069756 1130.046226795 -4911.609242290 -4911.185172534 253.913525466
125 250.000000 0.419672566 1118.328749121 -4911.607732730 -4911.188060164 261.126799337
126 252.000000 0.429767718 1145.229956065 -4911.606690937 -4911.176923219 281.672692954
127 254.000000 0.410272055 1093.278597452 -4911.605827237 -4911.195555182 259.120368828
128 256.000000 0.413731037 1102.495971555 -4911.605150189 -4911.191419152 266.403724197
129 258.000000 0.412076699 1098.087549015 -4911.605145142 -4911.193068443 269.280658944
130 260.000000 0.405291329 1080.006132765 -4911.605498491 -4911.200207162 373.444878230
131 262.000000 0.403086387 1074.130479488 -4911.605798434 -4911.202712048 389.532820891
132 264.000000 0.410921322 1095.008741350 -4911.605830952 -4911.194909629 383.640337718
133 266.000000 0.404201981 1077.103277429 -4911.605831527 -4911.201629545 329.682863189
134 268.000000 0.404080304 1076.779034496 -4911.605505054 -4911.201424751 261.765670838
135 270.000000 0.399322649 1064.101002106 -4911.604462233 -4911.205139584 303.700328451
136 272.000000 0.397153007 1058.319416825 -4911.602990725 -4911.205837718 252.918251206
137 274.000000 0.401302579 1069.377052028 -4911.600792803 -4911.199490224 368.660698945
138 276.000000 0.399041000 1063.350475352 -4911.597689448 -4911.198648448 353.232494918
139 278.000000 0.380034819 1012.703469125 -4911.594007602 -4911.213972783 344.522489243
140 280.000000 0.370438839 987.132438574 -4911.590974949 -4911.220536110 303.588841231
141 282.000000 0.378093011 1007.529007062 -4911.589296638 -4911.211203627 302.158375370
142 284.000000 0.366537230 976.735568581 -4911.589422552 -4911.222885322 260.447338565
143 286.000000 0.366818168 977.484201340 -4911.591270146 -4911.224451978 273.871874598
144 288.000000 0.365406015 973.721144173 -4911.594662779 -4911.229256764 270.038128038
145 290.000000 0.353348331 941.590250368 -4911.599072000 -4911.245723669 258.924732333
146 292.000000 0.369017724 983.345499761 -4911.603221132 -4911.234203409 266.197111895
147 294.000000 0.365384603 973.664087786 -4911.606111916 -4911.240727313 330.285955043
148 296.000000 0.361666767 963.756927339 -4911.607858444 -4911.246191677 384.400225517
149 298.000000 0.340709448 907.910599897 -4911.608910279 -4911.268200831 405.663867811
150 300.000000 0.337132190 898.378046387 -4911.609780708 -4911.272648518 382.243588953
151 302.000000 0.336740384 897.333977563 -4911.610610681 -4911.273870297 390.553057947
152 304.000000 0.349539433 931.440432309 -4911.610958354 -4911.261418921 375.734269321
153 306.000000 0.356662811 950.422562544 -4911.610434152 -4911.253771341 289.993329630
154 308.000000 0.369159560 983.723459995 -4911.609333411 -4911.240173851 359.045085105
155 310.000000 0.368890646 983.006868067 -4911.608198825 -4911.239308179 431.295411819
156 312.000000 0.364247335 970.633536505 -4911.607114271 -4911.242866936 461.373533935
157 314.000000 0.359166181 957.093453645 -4911.606104517 -4911.246938336 506.006146247
158 316.000000 0.374978877 999.230572254 -4911.605634586 -4911.230655709 538.089864744
159 318.000000 0.379499072 1011.275830880 -4911.606444425 -4911.226945353 524.030042095
160 320.000000 0.366727880 977.243605269 -4911.608467724 -4911.241739844 422.677441314
161 322.000000 0.375618180 1000.934165807 -4911.611837755 -4911.236219575 516.547515947
162 324.000000 0.394294898 1050.703229747 -4911.616072863 -4911.221777965 462.692746985
163 326.000000 0.399201185 1063.777329912 -4911.619675297 -4911.220474112 347.497126169
164 328.000000 0.398314290 1061.413963501 -4911.622591286 -4911.224276996 280.463330976
165 330.000000 0.410734756 1094.511586288 -4911.625080101 -4911.214345345 432.340350849
166 332.000000 0.414127868 1103.553430784 -4911.626406280 -4911.212278412 430.252659048
167 334.000000 0.417428503 1112.348847824 -4911.626725127 -4911.209296624 439.791215129
168 336.000000 0.425321257 1133.381183615 -4911.626515904 -4911.201194647 407.466510740
169 338.000000 0.430036562 1145.946361418 -4911.625804060 -4911.195767498 462.713720696
170 340.000000 0.421605805 1123.480377184 -4911.625226694 -4911.203620889 483.113381116
171 342.000000 0.417680525 1113.020427351 -4911.625721404 -4911.208040879 439.935339185
172 344.000000 0.423656747 1128.945656312 -4911.627187539 -4911.203530791 463.143348519
173 346.000000 0.407265757 1085.267518671 -4911.629066977 -4911.221801221 441.024138478
174 348.000000 0.407995480 1087.212058287 -4911.630673648 -4911.222678169 399.005688529
175 350.000000 0.416711536 1110.438301007 -4911.631110031 -4911.214398495 297.351187441
176 352.000000 0.412455373 1099.096626953 -4911.629775535 -4911.217320161 309.189557773
177 354.000000 0.395935810 1055.075872181 -4911.626860314 -4911.230924504 419.916706269
178 356.000000 0.386070799 1028.787938950 -4911.622942965 -4911.236872166 414.165435832
179 358.000000 0.376037163 1002.050657141 -4911.618150693 -4911.242113529 438.752869001
180 360.000000 0.379448552 1011.141205107 -4911.612349037 -4911.232900486 410.224771384
181 362.000000 0.384718707 1025.184929087 -4911.607018696 -4911.222299989 415.128115560
182 364.000000 0.391239685 1042.561804041 -4911.603781650 -4911.212541965 338.261232000
183 366.000000 0.399559526 1064.732225393 -4911.602558058 -4911.202998532 330.797101265
184 368.000000 0.381668588 1017.057078909 -4911.602209527 -4911.220540939 353.303603872
185 370.000000 0.392996452 1047.243174476 -4911.601548377 -4911.208551925 309.933600466
186 372.000000 0.393254313 1047.930314400 -4911.600186343 -4911.206932030 312.311317648
187 374.000000 0.388726192 1035.863935930 -4911.597891440 -4911.209165248 275.053340086
188 376.000000 0.384668690 1025.051646224 -4911.594856713 -4911.210188023 267.466624840
189 378.000000 0.390652300 1040.996560735 -4911.591814768 -4911.201162468 251.963659017
190 380.000000 0.367246169 978.624723009 -4911.588990846 -4911.221744677 361.607053796
191 382.000000 0.366513843 976.673246534 -4911.585956365 -4911.219442522 376.348162396
192 384.000000 0.352220022 938.583572497 -4911.583005996 -4911.230785975 376.401452486
193 386.000000 0.363194469 967.827894284 -4911.580806646 -4911.217612178 374.596946631
194 388.000000 0.357756682 953.337471072 -4911.579594109 -4911.221837427 338.716244280
195 390.000000 0.344158146 917.100567675 -4911.579268889 -4911.235110743 377.748377177
196 392.000000 0.349011445 930.033469971 -4911.579383569 -4911.230372124 380.435326529
197 394.000000 0.333774017 889.429305103 -4911.579907236 -4911.246133219 426.493816060
198 396.000000 0.327837973 873.611143247 -4911.581043367 -4911.253205394 433.084741517
199 398.000000 0.348123219 927.666555861 -4911.583307318 -4911.235184099 457.970322672
200 400.000000 0.350610966 934.295817387 -4911.586343784 -4911.235732818 425.603669946
201 402.000000 0.347050278 924.807419878 -4911.590389590 -4911.243339312 456.258345902
202 404.000000 0.360331344 960.198339671 -4911.595418946 -4911.235087602 386.612311305
203 406.000000 0.386306405 1029.415772969 -4911.600998920 -4911.214692515 252.019513972
204 408.000000 0.402249425 1071.900172390 -4911.607046352 -4911.204796927 285.974727318
205 410.000000 0.405691439 1081.072331505 -4911.612960249 -4911.207268810 273.477098433
206 412.000000 0.431183950 1149.003883051 -4911.618586939 -4911.187402989 266.729343776
207 414.000000 0.434137785 1156.875158637 -4911.623696065 -4911.189558280 262.795159751
208 416.000000 0.442821596 1180.015472308 -4911.627807194 -4911.184985599 243.899082084
209 418.000000 0.445421545 1186.943726315 -4911.631011556 -4911.185590011 272.245538688
210 420.000000 0.462171874 1231.579416187 -4911.633073621 -4911.170901746 287.349735281
211 422.000000 0.446972935 1191.077815239 -4911.633528446 -4911.186555511 274.337479000
212 424.000000 0.426952127 1137.727068760 -4911.632555736 -4911.205603609 282.075244493
213 426.000000 0.408366160 1088.199835713 -4911.630501167 -4911.222135007 268.114253499
214 428.000000 0.404060442 1076.726108144 -4911.627804890 -4911.223744447 267.977326749
215 430.000000 0.399706395 1065.123596180 -4911.624732046 -4911.225025651 254.896166011
216 432.000000 0.395620623 1054.235973904 -4911.621476034 -4911.225855411 246.384666479
217 434.000000 0.383020347 1020.659200263 -4911.618758728 -4911.235738381 236.435623061
218 436.000000 0.388295776 1034.716977744 -4911.616506192 -4911.228210417 254.846319451
219 438.000000 0.393089519 1047.491176527 -4911.614960958 -4911.221871439 244.398419512
220 440.000000 0.413483722 1101.836935700 -4911.614476720 -4911.200992998 274.429832055
221 442.000000 0.405451938 1080.434117280 -4911.614447047 -4911.208995109 225.660091533
222 444.000000 0.392146287 1044.977685910 -4911.614937794 -4911.222791507 224.106812275
223 446.000000 0.381056849 1015.426939775 -4911.615695882 -4911.234639033 246.515665549
224 448.000000 0.380113455 1012.913015571 -4911.616497120 -4911.236383666 254.560953421
225 450.000000 0.378503514 1008.622901936 -4911.617485254 -4911.238981740 285.858800097
226 452.000000 0.385654083 1027.677488488 -4911.618426454 -4911.232772371 266.707221788
227 454.000000 0.391346915 1042.847547848 -4911.619250199 -4911.227903284 259.883107995
228 456.000000 0.377388912 1005.652750675 -4911.619819271 -4911.242430359 268.755908280
229 458.000000 0.379324935 1010.811795385 -4911.620299358 -4911.240974423 258.749146444
230 460.000000 0.367531101 979.384001272 -4911.620713259 -4911.253182157 291.896949508
231 462.000000 0.375025786 999.355573191 -4911.620622760 -4911.245596974 298.662379796
232 464.000000 0.373492808 995.270547706 -4911.619814914 -4911.246322106 274.444376441
233 466.000000 0.370363676 986.932145491 -4911.618295578 -4911.247931902 281.549720025
234 468.000000 0.360764866 961.353574962 -4911.616567004 -4911.255802138 281.664675889
235 470.000000 0.350787511 934.766269172 -4911.614801404 -4911.264013893 330.561103077
236 472.000000 0.363411935 968.407391736 -4911.612316251 -4911.248904316 334.254053156
237 474.000000 0.361174371 962.444809234 -4911.609255569 -4911.248081198 342.110568359
238 476.000000 0.342528194 912.757130476 -4911.606225319 -4911.263697124 333.315605699
239 478.000000 0.326125461 869.047702515 -4911.603213243 -4911.277087782 272.994158652
240 480.000000 0.322153187 858.462523602 -4911.600723134 -4911.278569947 262.885061459
241 482.000000 0.335147874 893.090312723 -4911.598912854 -4911.263764980 251.242691698
242 484.000000 0.317604694 846.341861179 -4911.598011904 -4911.280407210 229.861488942
243 486.000000 0.314632994 838.422979169 -4911.598163041 -4911.283530047 269.051375613
244 488.000000 0.326422482 869.839191846 -4911.598928478 -4911.272505996 286.444328007
245 490.000000 0.341168100 909.132799108 -4911.600014960 -4911.258846860 261.272196387
246 492.000000 0.336229645 895.972978215 -4911.600973727 -4911.264744081 262.742519617
247 494.000000 0.326789585 870.817436487 -4911.601842239 -4911.275052654 274.987348357
248 496.000000 0.333837146 889.597530066 -4911.602462616 -4911.268625469 265.208891081
249 498.000000 0.318476645 848.665404505 -4911.602514540 -4911.284037895 240.918305464
250 500.000000 0.319033641 850.149667480 -4911.602387323 -4911.283353682 251.238879443
251 502.000000 0.327107370 871.664257137 -4911.602171957 -4911.275064588 274.983557762
252 504.000000 0.324788854 865.485957777 -4911.602037733 -4911.277248879 229.978839097
253 506.000000 0.327875803 873.711951342 -4911.602122686 -4911.274246883 261.600229854
254 508.000000 0.325992372 868.693051329 -4911.601797768 -4911.275805396 246.975294776
255 510.000000 0.328186782 874.540636739 -4911.600858486 -4911.272671704 253.295550225
256 512.000000 0.317641483 846.439893879 -4911.600025896 -4911.282384413 254.468628291
257 514.000000 0.328092248 874.288726123 -4911.599194866 -4911.271102618 255.895994894
258 516.000000 0.337427263 899.164346554 -4911.598121541 -4911.260694278 249.247850527
259 518.000000 0.336370668 896.348770895 -4911.596778983 -4911.260408314 231.149846614
260 520.000000 0.335958093 895.249353564 -4911.595500724 -4911.259542632 231.703131921
261 522.000000 0.346964367 924.578488817 -4911.595144150 -4911.248179783 224.972523244
262 524.000000 0.351698608 937.194127357 -4911.595519418 -4911.243820810 240.647276954
263 526.000000 0.353430968 941.810459691 -4911.595813105 -4911.242382137 245.027179331
264 528.000000 0.363389156 968.346690536 -4911.595731976 -4911.232342820 291.061244954
265 530.000000 0.346753165 924.015684771 -4911.595867343 -4911.249114177 315.777210235
266 532.000000 0.355587820 947.557964482 -4911.596819028 -4911.241231208 255.519981467
267 534.000000 0.365218252 973.220802303 -4911.598350477 -4911.233132225 237.595974216
268 536.000000 0.378758581 1009.302595449 -4911.600191966 -4911.221433385 247.146485636
269 538.000000 0.370264501 986.667867485 -4911.601340955 -4911.231076455 243.297246941
270 540.000000 0.364788661 972.076043185 -4911.601719959 -4911.236931297 254.881731033
271 542.000000 0.378120515 1007.602300592 -4911.601428951 -4911.223308435 258.586021296
272 544.000000 0.368912036 983.063867687 -4911.600534574 -4911.231622538 274.322663778
273 546.000000 0.374020510 996.676749075 -4911.599169523 -4911.225149013 266.094882989
274 548.000000 0.356850402 950.922446942 -4911.597328835 -4911.240478433 258.925313350
275 550.000000 0.352813006 940.163735086 -4911.595393961 -4911.242580956 275.015666473
276 552.000000 0.359610712 958.278025139 -4911.593405539 -4911.233794827 273.762164956
277 554.000000 0.349639834 931.707977636 -4911.591195830 -4911.241555996 275.759483524
278 556.000000 0.347151569 925.077336451 -4911.589720180 -4911.242568612 292.901263517
279 558.000000 0.348383712 928.360709114 -4911.589233578 -4911.240849866 283.540369260
280 560.000000 0.368089603 980.872277001 -4911.588928237 -4911.220838634 246.438887078
281 562.000000 0.378221631 1007.871750841 -4911.588801167 -4911.210579535 261.624243759
281 562.000000 0.378221622 1007.871725868 -4911.588801167 -4911.210579545 6541.636375629
282 564.000000 0.369439774 984.470165713 -4911.588736279 -4911.219296504 2512.238062128
283 566.000000 0.366559685 976.795404245 -4911.588454317 -4911.221894632 2509.083003522
284 568.000000 0.344033352 916.768021165 -4911.587775361 -4911.243742010 2230.390206227
285 570.000000 0.335357069 893.647766448 -4911.586851045 -4911.251493976 2223.851846479
286 572.000000 0.326204475 869.258256226 -4911.586001984 -4911.259797508 2248.089026336
287 574.000000 0.321561505 856.885831477 -4911.585217146 -4911.263655641 2461.194720562
288 576.000000 0.305429184 813.896986846 -4911.584795748 -4911.279366564 2506.076134676
289 578.000000 0.316478803 843.341625318 -4911.584405327 -4911.267926524 2261.811597359
290 580.000000 0.323361874 861.683391999 -4911.584256613 -4911.260894738 2228.290748876
291 582.000000 0.328904363 876.452822390 -4911.585193051 -4911.256288688 2535.913318675
292 584.000000 0.338957777 903.242806620 -4911.586301839 -4911.247344063 2507.518984300
293 586.000000 0.334940518 892.537755376 -4911.586728989 -4911.251788471 2700.563410773
294 588.000000 0.327506608 872.728134803 -4911.586497975 -4911.258991366 2502.480455374
295 590.000000 0.324653723 865.125866396 -4911.585405648 -4911.260751925 2598.268703432
296 592.000000 0.323820211 862.904752530 -4911.583492783 -4911.259672572 2470.722464241
297 594.000000 0.320855796 855.005282792 -4911.581677178 -4911.260821382 2999.336054182
298 596.000000 0.326028804 868.790134023 -4911.580292063 -4911.254263259 2830.998868764
299 598.000000 0.324615316 865.023519184 -4911.579774701 -4911.255159385 2734.530622206
300 600.000000 0.330679010 881.181839118 -4911.579763371 -4911.249084362 3537.030589363
301 602.000000 0.322317690 858.900887028 -4911.579648519 -4911.257330828 3872.061416516
302 604.000000 0.326818502 870.894491761 -4911.578941886 -4911.252123385 3882.691346944
303 606.000000 0.336263958 896.064412599 -4911.577230125 -4911.240966167 4011.810005677
304 608.000000 0.340812745 908.185861420 -4911.575092815 -4911.234280070 3928.368416731
305 610.000000 0.323536054 862.147540158 -4911.572572659 -4911.249036605 3868.803904071
306 612.000000 0.318106723 847.679649883 -4911.570558084 -4911.252451360 3611.143732177
307 614.000000 0.313626450 835.740774795 -4911.569497440 -4911.255870990 3954.697943535
308 616.000000 0.317059196 844.888237324 -4911.568563038 -4911.251503841 3607.007758134
301 602.000000 0.322317689 858.900883755 -4911.579648519 -4911.257330830 8206.419771093
302 604.000000 0.326818500 870.894486736 -4911.578941886 -4911.252123387 3925.938341894
303 606.000000 0.336263957 896.064409141 -4911.577230125 -4911.240966168 3999.165589583
304 608.000000 0.340812744 908.185857230 -4911.575092815 -4911.234280071 3958.000789072
305 610.000000 0.323536053 862.147537126 -4911.572572659 -4911.249036606 3948.936833492
306 612.000000 0.318106723 847.679648122 -4911.570558084 -4911.252451361 3657.691283984
307 614.000000 0.313626449 835.740772587 -4911.569497441 -4911.255870991 3952.228916977
308 616.000000 0.317059196 844.888235106 -4911.568563038 -4911.251503843 3629.191778475
309 618.000000 0.327633272 873.065664614 -4911.567633763 -4911.240000490 3165.189137162
310 620.000000 0.328125322 874.376860006 -4911.566657043 -4911.238531722 3638.195111399
311 622.000000 0.332344161 885.619076494 -4911.566208222 -4911.233864060 4020.227914309
312 624.000000 0.334240467 890.672285610 -4911.566673630 -4911.232433163 3952.078803458
313 626.000000 0.331183812 882.527017906 -4911.567775407 -4911.236591595 3296.761620057
314 628.000000 0.314865595 839.042804271 -4911.569266030 -4911.254400435 3525.745193135
315 630.000000 0.328058754 874.199473611 -4911.571092863 -4911.243034109 3160.293212953
316 632.000000 0.313943905 836.586718320 -4911.573354861 -4911.259410956 3434.414148374
317 634.000000 0.322484142 859.344442686 -4911.575682833 -4911.253198691 3580.556038314
318 636.000000 0.331950022 884.568787579 -4911.577683642 -4911.245733620 2714.910628779
319 638.000000 0.337924501 900.489368626 -4911.579999619 -4911.242075118 2728.671211385
320 640.000000 0.354073489 943.522628441 -4911.582472897 -4911.228399408 2822.737440873
321 642.000000 0.358632744 955.671971348 -4911.584188060 -4911.225555316 2857.483474720
322 644.000000 0.342440495 912.523432840 -4911.585115246 -4911.242674750 2710.039146827
323 646.000000 0.349033031 930.090991204 -4911.585794495 -4911.236761464 2633.865601693
324 648.000000 0.338572747 902.216793406 -4911.586741910 -4911.248169163 2804.153594769
-------------- next part --------------
# Version information for this restart file
# current date 2022-05-14 08:47:32.679
# current working dir /ws/icre12/copy/AIMD/NONE-WITHOUT/CONT/Test2/Test2/P3
# Program compiled at Wed Mar 9 08:35:11 CET 2022
# Program compiled on acc101
# Program compiled for Linux-x86-64-gfortran-turg
# Source code revision number git:0b61f2f
&GLOBAL
PREFERRED_DIAG_LIBRARY ELPA
PRINT_LEVEL LOW
PROJECT_NAME AU_AIMD
RUN_TYPE MD
&END GLOBAL
&MOTION
&GEO_OPT
OPTIMIZER CG
MAX_ITER 100
MAX_DR 3.0000000000000001E-03
MAX_FORCE 4.4999999999999999E-04
RMS_DR 1.5000000000000000E-03
RMS_FORCE 2.9999999999999997E-04
&END GEO_OPT
&MD
ENSEMBLE LANGEVIN
STEPS 500
TIMESTEP 1.9999999999999998E+00
STEP_START_VAL 280
TIME_START_VAL 5.6000000000000045E+02
ECONS_START_VAL -4.9113194906521148E+03
TEMPERATURE 1.0000000000000000E+03
&LANGEVIN
GAMMA 9.9999999999999985E-03
&END LANGEVIN
&THERMOSTAT
TYPE AD_LANGEVIN
&AD_LANGEVIN
TIMECON_NH 9.9999999999999982E+00
TIMECON_LANGEVIN 9.9999999999999982E+00
&END AD_LANGEVIN
&END THERMOSTAT
&AVERAGES T
&RESTART_AVERAGES
ITIMES_START 1
AVECPU 3.0750087749667171E+02
AVEHUGONIOT 0.0000000000000000E+00
AVETEMP_BARO 0.0000000000000000E+00
AVEPOT -4.9116243708531692E+03
AVEKIN 3.7333778622419733E-01
AVETEMP 9.9485745142456142E+02
AVEKIN_QM 0.0000000000000000E+00
AVETEMP_QM 0.0000000000000000E+00
AVEVOL 3.3688367895247211E+04
AVECELL_A 3.2296836905615343E+01
AVECELL_B 3.2296836905615343E+01
AVECELL_C 3.2296836905615343E+01
AVEALPHA 9.0000000000000000E+01
AVEBETA 9.0000000000000000E+01
AVEGAMMA 9.0000000000000000E+01
AVE_ECONS 1.4226260760682234E+02
AVE_PRESS 0.0000000000000000E+00
AVE_PXX 0.0000000000000000E+00
&END RESTART_AVERAGES
&END AVERAGES
&END MD
&CONSTRAINT
&FIXED_ATOMS
COMPONENTS_TO_FIX XYZ
LIST 1..72
&END FIXED_ATOMS
&END CONSTRAINT
&PRINT
&TRAJECTORY SILENT
FILENAME MD.TRAJ
&EACH
MD 10
&END EACH
&END TRAJECTORY
&VELOCITIES OFF
&END VELOCITIES
&FORCES OFF
&END FORCES
&RESTART SILENT
FILENAME MD.REST
BACKUP_COPIES 3
&EACH
MD 10
&END EACH
&END RESTART
&RESTART_HISTORY SILENT
&EACH
MD 100
&END EACH
&END RESTART_HISTORY
&END PRINT
&END MOTION
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME GTH_POTENTIALS
MULTIPLICITY 1
CHARGE 0
&SCF
MAX_SCF 200
EPS_SCF 9.9999999999999995E-07
CHOLESKY INVERSE
SCF_GUESS ATOMIC
ADDED_MOS 200
&DIAGONALIZATION T
ALGORITHM STANDARD
&END DIAGONALIZATION
&SMEAR T
METHOD FERMI_DIRAC
ELECTRONIC_TEMPERATURE 2.3000000000000000E+03
&END SMEAR
&MIXING T
METHOD BROYDEN_MIXING
ALPHA 4.0000000000000002E-01
BETA 5.0000000000000000E-01
&END MIXING
&PRINT
&RESTART OFF
&END RESTART
&END PRINT
&END SCF
&QS
EPS_DEFAULT 9.9999999999999998E-13
EPS_PGF_ORB 1.0000000000000001E-05
EXTRAPOLATION ASPC
EXTRAPOLATION_ORDER 3
METHOD GPW
&END QS
&MGRID
CUTOFF 5.0000000000000000E+02
&END MGRID
&XC
DENSITY_CUTOFF 1.0000000000000000E-10
GRADIENT_CUTOFF 1.0000000000000000E-10
TAU_CUTOFF 1.0000000000000000E-10
&XC_GRID
XC_SMOOTH_RHO NN10
XC_DERIV PW
&END XC_GRID
&XC_FUNCTIONAL NO_SHORTCUT
&PBE T
PARAMETRIZATION ORIG
&END PBE
&END XC_FUNCTIONAL
&END XC
&POISSON
PERIODIC XYZ
&END POISSON
&END DFT
&SUBSYS
&RNG_INIT
Wiener process for particle 1 1 F T F -1.3893543023727282E-02 1685059216.0 1869961322.0 1702418468.0 798517036.0 4041986368.0 2473482188.0 12345.0 12345.0 12345.0 12345.0 12345.0 12345.0 12345.0 12345.0 12345.0 12345.0 12345.0 12345.0
Wiener process for particle 2 1 F T F -2.5884906092957854E-01 1113316044.0 3324747477.0 575228261.0 1716417690.0 1855998075.0 584837386.0 3692455944.0 1366884236.0 2968912127.0 335948734.0 4161675175.0 475798818.0 3692455944.0 1366884236.0 2968912127.0 335948734.0 4161675175.0 475798818.0
Wiener process for particle 3 1 F T F 1.4609353805605505E+00 947443859.0 1960538165.0 735047368.0 1610104284.0 3400048071.0 412734662.0 1015873554.0 1310354410.0 2249465273.0 994084013.0 2912484720.0 3876682925.0 1015873554.0 1310354410.0 2249465273.0 994084013.0 2912484720.0 3876682925.0
Wiener process for particle 4 1 F T F 2.3293930663219991E+00 3542159221.0 3783712515.0 1514788602.0 1385366184.0 1250567314.0 2991016013.0 2338701263.0 1119171942.0 2570676563.0 317077452.0 3194180850.0 618832124.0 2338701263.0 1119171942.0 2570676563.0 317077452.0 3194180850.0 618832124.0
Wiener process for particle 5 1 F T F 8.7033555474690261E-01 3676145421.0 887465276.0 1475166644.0 2638269977.0 1612240491.0 2929269031.0 1597262096.0 3906379055.0 3312112953.0 1016013135.0 4099474108.0 275305423.0 1597262096.0 3906379055.0 3312112953.0 1016013135.0 4099474108.0 275305423.0
Wiener process for particle 6 1 F T F 2.3387931282042349E-01 2070736039.0 4174978029.0 2695841381.0 4074157715.0 1748873835.0 2793854047.0 97147054.0 3131372450.0 829345164.0 3691032523.0 3006063034.0 4259826321.0 97147054.0 3131372450.0 829345164.0 3691032523.0 3006063034.0 4259826321.0
Wiener process for particle 7 1 F T F -5.8634592859781476E-01 2597062385.0 1716206343.0 1880526331.0 2187175359.0 4027297961.0 3321926800.0 796079799.0 2105258207.0 955365076.0 2923159030.0 4116632677.0 3067683584.0 796079799.0 2105258207.0 955365076.0 2923159030.0 4116632677.0 3067683584.0
Wiener process for particle 8 1 F T F -3.1195322974545026E-01 1110565278.0 1152067284.0 3375389621.0 324470218.0 3850448862.0 2256314745.0 3281794178.0 2616230133.0 1457051261.0 2762791137.0 2480527362.0 2282316169.0 3281794178.0 2616230133.0 1457051261.0 2762791137.0 2480527362.0 2282316169.0
Wiener process for particle 9 1 F T F 4.2810851386798833E-02 4294212271.0 327243413.0 969477521.0 1198505988.0 390093136.0 3060451641.0 3777646647.0 1837464056.0 4204654757.0 664239048.0 4190510072.0 2959195122.0 3777646647.0 1837464056.0 4204654757.0 664239048.0 4190510072.0 2959195122.0
Wiener process for particle 10 1 F T F -9.3862890418414141E-02 3994706692.0 2423344878.0 589655786.0 2753732965.0 538149838.0 3352107791.0 4215590817.0 3862461878.0 1087200967.0 1544910132.0 936383720.0 1611370123.0 4215590817.0 3862461878.0 1087200967.0 1544910132.0 936383720.0 1611370123.0
Wiener process for particle 11 1 F T F -1.4209625647523672E+00 1436037261.0 2023978032.0 834762932.0 3612300046.0 844273498.0 3288794334.0 1683636369.0 362165168.0 814316280.0 869382050.0 980203903.0 2062101717.0 1683636369.0 362165168.0 814316280.0 869382050.0 980203903.0 2062101717.0
Wiener process for particle 12 1 F T F 4.2272625170365602E-01 3361702063.0 18432701.0 3164015829.0 3549929958.0 1304207788.0 44821.0 272317999.0 166758548.0 310112982.0 201045826.0 1680231254.0 118290799.0 272317999.0 166758548.0 310112982.0 201045826.0 1680231254.0 118290799.0
Wiener process for particle 13 1 F T F -1.4107044738538217E+00 2928301358.0 4059045478.0 1899160968.0 1273621738.0 2633397250.0 2761296748.0 2245755202.0 1652682525.0 2865544364.0 721509566.0 209733568.0 592362218.0 2245755202.0 1652682525.0 2865544364.0 721509566.0 209733568.0 592362218.0
Wiener process for particle 14 1 F T F -5.8936875311761683E-01 3749928713.0 1199784641.0 4249882892.0 2687899870.0 1012026833.0 149703489.0 3003961408.0 3529909391.0 14538032.0 3603919910.0 566682685.0 1235016484.0 3003961408.0 3529909391.0 14538032.0 3603919910.0 566682685.0 1235016484.0
Wiener process for particle 15 1 F T F -4.7019103781927557E-01 2269386245.0 3851539159.0 324191603.0 193195681.0 3156348286.0 2872919978.0 596094074.0 2279636413.0 3050913596.0 1739649456.0 2368706608.0 3058697049.0 596094074.0 2279636413.0 3050913596.0 1739649456.0 2368706608.0 3058697049.0
Wiener process for particle 16 1 F T F 5.3596977726351067E-02 2844457170.0 4103828004.0 1690482912.0 1092510106.0 1632322992.0 810011941.0 1437096527.0 2547142266.0 2541498983.0 2640839690.0 2160978219.0 2618657830.0 1437096527.0 2547142266.0 2541498983.0 2640839690.0 2160978219.0 2618657830.0
Wiener process for particle 17 1 F T F 3.7645693904574362E-01 4123426904.0 564841829.0 4064992316.0 3137385400.0 2161592328.0 4055405703.0 3224044943.0 1227141655.0 2220611050.0 1504589054.0 2829780440.0 108189859.0 3224044943.0 1227141655.0 2220611050.0 1504589054.0 2829780440.0 108189859.0
Wiener process for particle 18 1 F T F 5.1733080043872826E-01 1947619363.0 2951390541.0 1545679620.0 533097740.0 187900308.0 327686268.0 927434978.0 1593504038.0 2143021818.0 1749489845.0 1330187821.0 2371554242.0 927434978.0 1593504038.0 2143021818.0 1749489845.0 1330187821.0 2371554242.0
Wiener process for particle 19 1 F T F 1.1457923596673768E-01 312029766.0 2739884397.0 2725858250.0 1291017856.0 452620622.0 2905428050.0 3446225690.0 835741554.0 2195834023.0 1297741021.0 3357053382.0 383824268.0 3446225690.0 835741554.0 2195834023.0 1297741021.0 3357053382.0 383824268.0
Wiener process for particle 20 1 F T F -9.0617896289653299E-01 1186774218.0 3046240053.0 3597154316.0 2828341540.0 2450252233.0 1231328919.0 3984477137.0 1267973573.0 3770063761.0 216527865.0 1568537936.0 1200352663.0 3984477137.0 1267973573.0 3770063761.0 216527865.0 1568537936.0 1200352663.0
Wiener process for particle 21 1 F T F 3.3590548360205946E-01 485123363.0 2568928834.0 925109197.0 3275538627.0 4188199522.0 1691036084.0 2503334853.0 3179736892.0 2080184241.0 2881517721.0 3611607237.0 2639045213.0 2503334853.0 3179736892.0 2080184241.0 2881517721.0 3611607237.0 2639045213.0
Wiener process for particle 22 1 F T F -7.7829960319592301E-02 2916016736.0 1860783345.0 1918225231.0 4078698532.0 4203791189.0 1773430193.0 2784301963.0 3004110709.0 4065265451.0 2351994899.0 1824839263.0 1473060447.0 2784301963.0 3004110709.0 4065265451.0 2351994899.0 1824839263.0 1473060447.0
Wiener process for particle 23 1 F T F -1.1196469896858878E+00 3655228503.0 3418520007.0 2903405848.0 256850496.0 2254301497.0 849505601.0 3645411182.0 1391027122.0 3995023402.0 536114258.0 1376034799.0 2391282907.0 3645411182.0 1391027122.0 3995023402.0 536114258.0 1376034799.0 2391282907.0
Wiener process for particle 24 1 F T F -6.3452819306308930E-02 2575863490.0 2144561258.0 4234230046.0 368562826.0 592049590.0 891986427.0 4205039797.0 2998067142.0 2737381050.0 2060484144.0 21123025.0 900610517.0 4205039797.0 2998067142.0 2737381050.0 2060484144.0 21123025.0 900610517.0
Wiener process for particle 25 1 F T F 7.2502156317319888E-01 1360869976.0 1237540902.0 1977929048.0 2572948887.0 2131383486.0 3444642022.0 1708138263.0 1103344630.0 3131738563.0 354874525.0 1462105562.0 2799820805.0 1708138263.0 1103344630.0 3131738563.0 354874525.0 1462105562.0 2799820805.0
Wiener process for particle 26 1 F T F -6.8037537574928489E-02 3682540056.0 2457235654.0 3532939060.0 3863454554.0 532010902.0 241768958.0 1762624356.0 3338520614.0 1869672149.0 2420033342.0 3823777008.0 4112813433.0 1762624356.0 3338520614.0 1869672149.0 2420033342.0 3823777008.0 4112813433.0
Wiener process for particle 27 1 F T F 8.4402171542992277E-01 3071866334.0 1378956323.0 1301110676.0 489451400.0 1738794690.0 2753881243.0 1406960847.0 2689758640.0 2086764669.0 1479781266.0 4277003072.0 4173905453.0 1406960847.0 2689758640.0 2086764669.0 1479781266.0 4277003072.0 4173905453.0
Wiener process for particle 28 1 F T F -1.1289561644460986E+00 338369553.0 2501323739.0 3432954374.0 1097037873.0 1893753033.0 2515846965.0 3217706054.0 3907922111.0 3316415646.0 934936431.0 1155310743.0 1383590847.0 3217706054.0 3907922111.0 3316415646.0 934936431.0 1155310743.0 1383590847.0
Wiener process for particle 29 1 F T F 5.4827702821245972E-01 2622451392.0 2978563379.0 2622589286.0 225601958.0 472121717.0 3142542660.0 2996242832.0 2506376012.0 1182520337.0 938957435.0 3286002927.0 1946707306.0 2996242832.0 2506376012.0 1182520337.0 938957435.0 3286002927.0 1946707306.0
Wiener process for particle 30 1 F T F -6.6979684179459542E-03 414898886.0 1278435907.0 3622120017.0 858519749.0 3442563160.0 1135186579.0 3757057907.0 1334546224.0 1509001838.0 991499802.0 1502864996.0 921145139.0 3757057907.0 1334546224.0 1509001838.0 991499802.0 1502864996.0 921145139.0
Wiener process for particle 31 1 F T F -1.9735542468695588E+00 1531911669.0 158435580.0 1811103890.0 2856099797.0 2456567859.0 814585894.0 3728532268.0 988545039.0 1631700325.0 1143954198.0 2209269908.0 1591407377.0 3728532268.0 988545039.0 1631700325.0 1143954198.0 2209269908.0 1591407377.0
Wiener process for particle 32 1 F T F 1.1732756585540399E-01 2673836286.0 1949750723.0 2543975318.0 4287089240.0 2600628052.0 1499989158.0 3294123071.0 1464634864.0 3721431761.0 2693241183.0 1754954480.0 3900039887.0 3294123071.0 1464634864.0 3721431761.0 2693241183.0 1754954480.0 3900039887.0
Wiener process for particle 33 1 F T F -1.4905917075601223E+00 211134360.0 701512907.0 2044784489.0 3523133745.0 3839158301.0 3133907335.0 131824893.0 3188611738.0 1376082626.0 2419937722.0 2563475034.0 1251594162.0 131824893.0 3188611738.0 1376082626.0 2419937722.0 2563475034.0 1251594162.0
Wiener process for particle 34 1 F T F 1.2142132966291956E+00 3329706519.0 3901785164.0 929510735.0 3187776315.0 301519703.0 2498831798.0 3770164700.0 4029076745.0 1104720217.0 3496143152.0 735265587.0 3273706940.0 3770164700.0 4029076745.0 1104720217.0 3496143152.0 735265587.0 3273706940.0
Wiener process for particle 35 1 F T F -9.5350617214888883E-02 2984383828.0 1835179992.0 4247655275.0 3527847703.0 4189004927.0 3291766087.0 2131062045.0 2455732983.0 789218840.0 1151705419.0 286383816.0 924846932.0 2131062045.0 2455732983.0 789218840.0 1151705419.0 286383816.0 924846932.0
Wiener process for particle 36 1 F T F 2.7780518539779755E+00 285946222.0 2529626926.0 254978454.0 3783724384.0 238833921.0 243734647.0 2053528341.0 4170407123.0 3515474899.0 98091789.0 1000335891.0 3854257602.0 2053528341.0 4170407123.0 3515474899.0 98091789.0 1000335891.0 3854257602.0
Wiener process for particle 37 1 F T F -8.3943010441095500E-01 191710064.0 2662717801.0 304531450.0 3945879889.0 1788711476.0 3394936169.0 2469807084.0 9172128.0 3362394154.0 4021928081.0 2651348937.0 2296225074.0 2469807084.0 9172128.0 3362394154.0 4021928081.0 2651348937.0 2296225074.0
Wiener process for particle 38 1 F T F 2.6968663614039140E-01 1455440860.0 69531294.0 4185159825.0 1710090942.0 2054079197.0 3303456578.0 794136241.0 1326962976.0 1423309168.0 588827532.0 1370684418.0 1646244893.0 794136241.0 1326962976.0 1423309168.0 588827532.0 1370684418.0 1646244893.0
Wiener process for particle 39 1 F T F -4.2632332907341430E-01 1055359830.0 4141075535.0 3629079390.0 23802283.0 4041182250.0 3124703588.0 2866999578.0 1918106148.0 3899143652.0 2905238681.0 3298551408.0 326591245.0 2866999578.0 1918106148.0 3899143652.0 2905238681.0 3298551408.0 326591245.0
Wiener process for particle 40 1 F T F 6.1161519910100259E-01 4216279262.0 1423021418.0 2167560071.0 1813624785.0 2399213584.0 620395293.0 3040096556.0 1206876890.0 780501254.0 597456198.0 1004013014.0 3962406934.0 3040096556.0 1206876890.0 780501254.0 597456198.0 1004013014.0 3962406934.0
Wiener process for particle 41 1 F T F -1.7023089925349826E+00 739944549.0 556588640.0 673862477.0 1491948532.0 3723823793.0 3415955096.0 3970659565.0 2743575038.0 4070166570.0 141329301.0 2711190398.0 148640829.0 3970659565.0 2743575038.0 4070166570.0 141329301.0 2711190398.0 148640829.0
Wiener process for particle 42 1 F T F -9.0420019788313821E-01 1720698166.0 2935988335.0 2478693281.0 3137164521.0 2534987222.0 1480149102.0 216582539.0 3263278363.0 1880572884.0 3722908253.0 287018188.0 285207334.0 216582539.0 3263278363.0 1880572884.0 3722908253.0 287018188.0 285207334.0
Wiener process for particle 43 1 F T F 1.4732104346061112E+00 2450042185.0 1459638567.0 2877676488.0 2873162388.0 2360797027.0 1886935333.0 4258459985.0 1892494520.0 2510345890.0 2935846613.0 1134826799.0 1965241718.0 4258459985.0 1892494520.0 2510345890.0 2935846613.0 1134826799.0 1965241718.0
Wiener process for particle 44 1 F T F 6.0584372552156445E-03 1882239404.0 3198771045.0 2046705025.0 902242193.0 1048198003.0 856934729.0 578737695.0 119907309.0 1233642926.0 4159114509.0 3946997940.0 72299514.0 578737695.0 119907309.0 1233642926.0 4159114509.0 3946997940.0 72299514.0
Wiener process for particle 45 1 F T F -4.8528863165458805E-03 2607244635.0 3119774659.0 120678902.0 663443445.0 2347014220.0 1476130936.0 2479155365.0 4125104013.0 170057196.0 2546874696.0 2945959743.0 4079518977.0 2479155365.0 4125104013.0 170057196.0 2546874696.0 2945959743.0 4079518977.0
Wiener process for particle 46 1 F T F 1.3395832050327734E+00 442628032.0 818411081.0 974119285.0 1294406382.0 2043715247.0 2667006317.0 4016980097.0 3481660449.0 995889916.0 3015184182.0 4180728415.0 3263605701.0 4016980097.0 3481660449.0 995889916.0 3015184182.0 4180728415.0 3263605701.0
Wiener process for particle 47 1 F T F -1.2374570652923611E-01 955576833.0 509609312.0 4200403148.0 3037437048.0 2796003024.0 709741676.0 1769249367.0 2243378503.0 3654912402.0 3067634031.0 2622402920.0 552187620.0 1769249367.0 2243378503.0 3654912402.0 3067634031.0 2622402920.0 552187620.0
Wiener process for particle 48 1 F T F -8.2753983352465721E-01 3658338314.0 2074315848.0 3078253295.0 3876021353.0 1407273863.0 2091585391.0 2210461626.0 810156371.0 1171187114.0 2260289774.0 3470472214.0 2062524891.0 2210461626.0 810156371.0 1171187114.0 2260289774.0 3470472214.0 2062524891.0
Wiener process for particle 49 1 F T F -2.9120494546612908E-02 958857318.0 1016289654.0 4040105898.0 3436342875.0 3199338236.0 1663509963.0 2967787448.0 410732989.0 1241813518.0 1154065742.0 1680293965.0 1718768485.0 2967787448.0 410732989.0 1241813518.0 1154065742.0 1680293965.0 1718768485.0
Wiener process for particle 50 1 F T F -1.5562234127252874E+00 846078557.0 3304075928.0 722327263.0 2449627648.0 2303141383.0 3953570877.0 2667041740.0 4238911572.0 3694573673.0 3166543307.0 2525238380.0 2009058941.0 2667041740.0 4238911572.0 3694573673.0 3166543307.0 2525238380.0 2009058941.0
Wiener process for particle 51 1 F T F -1.0308957950234372E-01 2222824262.0 3793768813.0 615055831.0 2846849822.0 2139396440.0 3214428753.0 1609088888.0 302146514.0 1337822968.0 32443790.0 663198624.0 108142314.0 1609088888.0 302146514.0 1337822968.0 32443790.0 663198624.0 108142314.0
Wiener process for particle 52 1 F T F 7.7161767198858866E-01 3928015001.0 3968870925.0 3520912427.0 2164353657.0 36724335.0 21714861.0 3500933258.0 1350819015.0 2732370233.0 555530171.0 4066946918.0 915552600.0 3500933258.0 1350819015.0 2732370233.0 555530171.0 4066946918.0 915552600.0
Wiener process for particle 53 1 F T F 3.0465939274963200E-01 1249699635.0 1083706471.0 524507095.0 1385303799.0 2372738152.0 2940182969.0 193582114.0 3536931462.0 1061163334.0 2771375939.0 1968090767.0 2893840988.0 193582114.0 3536931462.0 1061163334.0 2771375939.0 1968090767.0 2893840988.0
Wiener process for particle 54 1 F T F -6.2764637404845469E-01 3885758726.0 3085700511.0 2430876866.0 1482978615.0 2504106175.0 1143512055.0 2904978947.0 1723463734.0 2986735812.0 3454199587.0 735074847.0 2431656074.0 2904978947.0 1723463734.0 2986735812.0 3454199587.0 735074847.0 2431656074.0
Wiener process for particle 55 1 F T F 7.7344571900256498E-01 3377726719.0 3849023980.0 4107198880.0 2679385030.0 497148434.0 2216654241.0 2966808121.0 3354520627.0 346101755.0 1263362009.0 4029540813.0 3080467228.0 2966808121.0 3354520627.0 346101755.0 1263362009.0 4029540813.0 3080467228.0
Wiener process for particle 56 1 F T F -7.8253258969780426E-01 2801262719.0 2619676955.0 1692403348.0 424628241.0 660950185.0 2604345088.0 569973296.0 3971015859.0 3727859896.0 2211808163.0 3074531219.0 1990606083.0 569973296.0 3971015859.0 3727859896.0 2211808163.0 3074531219.0 1990606083.0
Wiener process for particle 57 1 F T F 2.4033509629073748E+00 657878978.0 583995055.0 2236957527.0 3511690848.0 2252553666.0 2802919377.0 3683590777.0 3859373512.0 297644217.0 3451581853.0 333484586.0 2062123863.0 3683590777.0 3859373512.0 297644217.0 3451581853.0 333484586.0 2062123863.0
Wiener process for particle 58 1 F T F 4.6546215613459729E-01 3459530966.0 3971785018.0 2285105911.0 2629654781.0 439999788.0 1064572398.0 645531386.0 2789451056.0 574522196.0 570030963.0 3542619707.0 497013447.0 645531386.0 2789451056.0 574522196.0 570030963.0 3542619707.0 497013447.0
Wiener process for particle 59 1 F T F -9.2727835974513162E-01 398788977.0 425081850.0 1341500861.0 3524253867.0 3293893520.0 1655011520.0 451656962.0 311003181.0 1307291076.0 1120714888.0 2424794474.0 2826415669.0 451656962.0 311003181.0 1307291076.0 1120714888.0 2424794474.0 2826415669.0
Wiener process for particle 60 1 F T F -1.6663492730439367E-01 273405996.0 3136293149.0 4099713493.0 3011324664.0 1818970332.0 2560402995.0 2009828795.0 776964895.0 69098504.0 438661728.0 1172795657.0 2573364290.0 2009828795.0 776964895.0 69098504.0 438661728.0 1172795657.0 2573364290.0
Wiener process for particle 61 1 F T F -5.3707639101512727E-01 1324865823.0 31596802.0 1889621049.0 3964193894.0 4160582059.0 749174509.0 3822648601.0 92348107.0 1997763206.0 864318631.0 1483077461.0 2056555948.0 3822648601.0 92348107.0 1997763206.0 864318631.0 1483077461.0 2056555948.0
Wiener process for particle 62 1 F T F 2.4503390270434648E+00 3738258164.0 2946346746.0 1654530491.0 26184453.0 400698757.0 3864907347.0 614997537.0 1819073424.0 3953698181.0 2415633525.0 3985143399.0 3104087993.0 614997537.0 1819073424.0 3953698181.0 2415633525.0 3985143399.0 3104087993.0
Wiener process for particle 63 1 F T F 3.9869908794028303E-01 390919027.0 1208488578.0 3450633911.0 2941194155.0 1931648860.0 3515330322.0 2696197046.0 3302881960.0 2217482014.0 1184639571.0 3815202881.0 4248496996.0 2696197046.0 3302881960.0 2217482014.0 1184639571.0 3815202881.0 4248496996.0
Wiener process for particle 64 1 F T F -2.2690444978344138E+00 660359415.0 3838125236.0 866501532.0 817033504.0 2198206813.0 3237002160.0 1584359841.0 1714547934.0 658805885.0 1071907079.0 77455845.0 741641926.0 1584359841.0 1714547934.0 658805885.0 1071907079.0 77455845.0 741641926.0
Wiener process for particle 65 1 F T F 3.2291084674772691E-01 2658941008.0 1910315519.0 2061221226.0 1836141658.0 3316820736.0 3329287.0 726227831.0 1962661793.0 1950625786.0 220278686.0 3627366715.0 676701225.0 726227831.0 1962661793.0 1950625786.0 220278686.0 3627366715.0 676701225.0
Wiener process for particle 66 1 F T F 7.0017973536789768E-01 851058590.0 1460186299.0 3046603027.0 1263459377.0 2820681663.0 2698381436.0 3081323669.0 1003094393.0 1114003595.0 1690627300.0 2807530893.0 2353295582.0 3081323669.0 1003094393.0 1114003595.0 1690627300.0 2807530893.0 2353295582.0
Wiener process for particle 67 1 F T F 1.7609815842464085E+00 486886512.0 401354973.0 3807777154.0 394956024.0 1591040062.0 621816069.0 1278488151.0 1266495484.0 3202490585.0 2486648715.0 4020242286.0 2994635210.0 1278488151.0 1266495484.0 3202490585.0 2486648715.0 4020242286.0 2994635210.0
Wiener process for particle 68 1 F T F 1.7559460418272295E+00 1508022689.0 3301874765.0 3633857463.0 1020265037.0 197828742.0 1804694814.0 3358935183.0 2896679130.0 3652789305.0 2121100418.0 2518069033.0 74804712.0 3358935183.0 2896679130.0 3652789305.0 2121100418.0 2518069033.0 74804712.0
Wiener process for particle 69 1 F T F 6.7924860233482254E-01 242632880.0 2158249145.0 24946841.0 4161295493.0 3775105019.0 931199647.0 3004552957.0 4101045759.0 3476022864.0 625190952.0 2978528018.0 1763203065.0 3004552957.0 4101045759.0 3476022864.0 625190952.0 2978528018.0 1763203065.0
Wiener process for particle 70 1 F T F -1.9432546865293970E-01 162012242.0 1481576525.0 3270578833.0 1515107046.0 163598908.0 2949199421.0 2711120391.0 3589321238.0 2335170050.0 314232633.0 3353097964.0 3212495829.0 2711120391.0 3589321238.0 2335170050.0 314232633.0 3353097964.0 3212495829.0
Wiener process for particle 71 1 F T F -1.6529346980670887E+00 63947667.0 2452210851.0 1513279294.0 2397955627.0 1388057545.0 3592589814.0 2433258176.0 1015285281.0 3277070295.0 3443190575.0 3319427451.0 3017512543.0 2433258176.0 1015285281.0 3277070295.0 3443190575.0 3319427451.0 3017512543.0
Wiener process for particle 72 1 F T F 1.4363570813625466E+00 2009339782.0 1589151554.0 3143745272.0 4128055969.0 3033063190.0 2417696404.0 2247781055.0 157945803.0 4209878950.0 4182041919.0 2641785691.0 1750935814.0 2247781055.0 157945803.0 4209878950.0 4182041919.0 2641785691.0 1750935814.0
Wiener process for particle 73 1 F T F -3.6416942518275941E-01 4162569150.0 762792549.0 1618953034.0 1273525940.0 4217080098.0 78788806.0 1888961467.0 332744843.0 3073301220.0 1897207140.0 3305357686.0 3929942186.0 1888961467.0 332744843.0 3073301220.0 1897207140.0 3305357686.0 3929942186.0
Wiener process for particle 74 1 F T F -6.4144600762064607E-01 689174470.0 3109369064.0 1768354845.0 471708143.0 1188270435.0 493691217.0 912637435.0 285724940.0 1033477854.0 3545337875.0 1414270840.0 902660726.0 912637435.0 285724940.0 1033477854.0 3545337875.0 1414270840.0 902660726.0
Wiener process for particle 75 1 F T F -8.0662826800928777E-01 2891634892.0 2810370980.0 301227025.0 48301421.0 1287228812.0 3386072053.0 3898973754.0 3954080213.0 2064709520.0 2188651691.0 3520036946.0 140360635.0 3898973754.0 3954080213.0 2064709520.0 2188651691.0 3520036946.0 140360635.0
Wiener process for particle 76 1 F T F 6.8558560766016363E-01 3468803003.0 1685416984.0 4212596258.0 4278663858.0 2782465134.0 3115510093.0 2950741129.0 1182230614.0 2266494632.0 3264569753.0 3860079112.0 2914919604.0 2950741129.0 1182230614.0 2266494632.0 3264569753.0 3860079112.0 2914919604.0
Wiener process for particle 77 1 F T F -4.8071374185401194E-01 2002118302.0 3353211804.0 4140145139.0 548202417.0 2542611653.0 1088798827.0 4162503083.0 2325318328.0 3427021647.0 1263687958.0 1839993484.0 1534031616.0 4162503083.0 2325318328.0 3427021647.0 1263687958.0 1839993484.0 1534031616.0
Wiener process for particle 78 1 F T F -2.5127537998420590E-01 3309289229.0 3535233297.0 3692936407.0 1054683768.0 2507682651.0 3965786021.0 1808932148.0 3615971401.0 3133645910.0 2196338343.0 2444875938.0 2765698937.0 1808932148.0 3615971401.0 3133645910.0 2196338343.0 2444875938.0 2765698937.0
Wiener process for particle 79 1 F T F -2.1746899679796611E-01 996104540.0 6308158.0 3023608813.0 2944342365.0 4238980466.0 2509022440.0 3710386242.0 4229556170.0 1633585278.0 2075674800.0 446750720.0 2672557070.0 3710386242.0 4229556170.0 1633585278.0 2075674800.0 446750720.0 2672557070.0
Wiener process for particle 80 1 F T F 7.7212169232599326E-02 255365918.0 2940691086.0 2521145197.0 3192935617.0 606611580.0 839171342.0 3141091137.0 2129497813.0 4081979860.0 2777173342.0 1684720958.0 3321930217.0 3141091137.0 2129497813.0 4081979860.0 2777173342.0 1684720958.0 3321930217.0
Wiener process for particle 81 1 F T F 7.5624946376687896E-01 3959362361.0 2898802773.0 3760801912.0 1986795772.0 437258452.0 972386394.0 2524073470.0 533156722.0 1759419091.0 2322444738.0 3167485252.0 2122871566.0 2524073470.0 533156722.0 1759419091.0 2322444738.0 3167485252.0 2122871566.0
Wiener process for particle 82 1 F T F 1.1790978852746326E+00 222973078.0 2429986049.0 2999513110.0 34926793.0 3155885606.0 3582197193.0 4179545601.0 111666744.0 280945412.0 98594149.0 3356379368.0 1505387065.0 4179545601.0 111666744.0 280945412.0 98594149.0 3356379368.0 1505387065.0
Wiener process for particle 83 1 F T F -9.6611231094410899E-01 1779810707.0 858714118.0 1198365686.0 3126253994.0 166025409.0 352666632.0 1579182737.0 1786736998.0 3896304776.0 1592201850.0 2122223467.0 4181044934.0 1579182737.0 1786736998.0 3896304776.0 1592201850.0 2122223467.0 4181044934.0
Wiener process for particle 84 1 F T F -1.1100861411546861E+00 2340910747.0 2939717347.0 3629766304.0 968692644.0 2207661564.0 126418146.0 1218716144.0 1525435115.0 176811070.0 138176836.0 3105101257.0 3621592285.0 1218716144.0 1525435115.0 176811070.0 138176836.0 3105101257.0 3621592285.0
Wiener process for particle 85 1 F T F 1.2680602287004021E+00 2646390236.0 1251283406.0 2738577271.0 2177109250.0 2725620153.0 2613278360.0 2244580844.0 1308523312.0 1026263249.0 3983059527.0 2245951100.0 301614207.0 2244580844.0 1308523312.0 1026263249.0 3983059527.0 2245951100.0 301614207.0
Wiener process for particle 86 1 F T F -2.5009106335386244E-01 6374739.0 1701675017.0 1202331945.0 4007530167.0 4167211945.0 263116983.0 3056185940.0 4086076607.0 3417759583.0 726361519.0 889425601.0 3202417127.0 3056185940.0 4086076607.0 3417759583.0 726361519.0 889425601.0 3202417127.0
Wiener process for particle 87 1 F T F 1.3856455992610270E-01 1045026977.0 2528442243.0 1442281407.0 1868324739.0 169466886.0 3994516039.0 3995982630.0 2268962821.0 3605096029.0 3406988409.0 3981591661.0 1593774505.0 3995982630.0 2268962821.0 3605096029.0 3406988409.0 3981591661.0 1593774505.0
Wiener process for particle 88 1 F T F -1.4663442759808019E+00 37714676.0 3642100105.0 4193519849.0 730356958.0 2611635336.0 3798866270.0 1136776820.0 3186404616.0 2274764260.0 2528210696.0 1081931955.0 1180607492.0 1136776820.0 3186404616.0 2274764260.0 2528210696.0 1081931955.0 1180607492.0
Wiener process for particle 89 1 F T F 4.3639284927104316E-01 379697293.0 3042702886.0 4172428459.0 572758063.0 3158230090.0 2086218229.0 202797782.0 795434557.0 808253517.0 3184787195.0 969725730.0 3029593744.0 202797782.0 795434557.0 808253517.0 3184787195.0 969725730.0 3029593744.0
Wiener process for particle 90 1 F T F -1.2869286385291607E+00 1824706311.0 1978946858.0 2958184917.0 3048554994.0 536339777.0 2699948889.0 1946099222.0 1311775536.0 3887945718.0 611155094.0 3111364369.0 1583265004.0 1946099222.0 1311775536.0 3887945718.0 611155094.0 3111364369.0 1583265004.0
Wiener process for particle 91 1 F T F 1.7778562292105875E+00 3275413302.0 2857211223.0 695070869.0 756678559.0 4175739027.0 1613280837.0 1972364864.0 2223124111.0 2008763048.0 3892837113.0 1828848296.0 3260066119.0 1972364864.0 2223124111.0 2008763048.0 3892837113.0 1828848296.0 3260066119.0
Wiener process for particle 92 1 F T F 8.2953837763388050E-01 1172250618.0 1231304233.0 2396274380.0 366676621.0 3007240150.0 653531280.0 1677432352.0 3612848216.0 472576335.0 1071499807.0 3984451018.0 709286334.0 1677432352.0 3612848216.0 472576335.0 1071499807.0 3984451018.0 709286334.0
Wiener process for particle 93 1 F T F -1.0324743249761270E+00 4149853619.0 3862090597.0 3722923936.0 2192088973.0 3062897081.0 951469177.0 337018630.0 3241203212.0 2082485468.0 2120695557.0 3425594104.0 1207820108.0 337018630.0 3241203212.0 2082485468.0 2120695557.0 3425594104.0 1207820108.0
Wiener process for particle 94 1 F T F -7.2320616739651855E-01 2593848594.0 256938706.0 2434986123.0 4156068388.0 3629813955.0 3149559994.0 2007009720.0 4031269275.0 241537427.0 2670557102.0 3734023576.0 729237931.0 2007009720.0 4031269275.0 241537427.0 2670557102.0 3734023576.0 729237931.0
Wiener process for particle 95 1 F T F -1.3654701341577027E+00 3459734082.0 3727256691.0 3662431848.0 2900558193.0 2509359814.0 457900870.0 1437126607.0 1424591597.0 653716547.0 680621567.0 1670374379.0 1382157741.0 1437126607.0 1424591597.0 653716547.0 680621567.0 1670374379.0 1382157741.0
Wiener process for particle 96 1 F T F -2.3619654252282761E-02 1991004561.0 3081253415.0 3618439396.0 4043759193.0 952228319.0 2685884841.0 2122991285.0 1450016311.0 1366081549.0 4159089824.0 999437985.0 181220818.0 2122991285.0 1450016311.0 1366081549.0 4159089824.0 999437985.0 181220818.0
Wiener process for particle 97 1 F T F -2.0780855925490538E-01 1650402360.0 2030048493.0 3720688512.0 3518425938.0 185212821.0 699444543.0 3355040203.0 918743900.0 2376563563.0 1289997520.0 3204659968.0 4079184885.0 3355040203.0 918743900.0 2376563563.0 1289997520.0 3204659968.0 4079184885.0
Wiener process for particle 98 1 F T F -6.3086032691859040E-01 3689488291.0 3802162733.0 1646611755.0 2751072283.0 3195412757.0 987333025.0 2145344930.0 3396341898.0 1296166249.0 3793386706.0 750882827.0 837144650.0 2145344930.0 3396341898.0 1296166249.0 3793386706.0 750882827.0 837144650.0
Wiener process for particle 99 1 F T F 1.2370194408047734E+00 3486594779.0 1411089046.0 2331765228.0 4156021780.0 2206070764.0 3763822589.0 4020158489.0 956738027.0 1683295362.0 911098074.0 1486059170.0 3249946867.0 4020158489.0 956738027.0 1683295362.0 911098074.0 1486059170.0 3249946867.0
Wiener process for particle 100 1 F T F 1.6280991348075911E+00 1076242979.0 782999139.0 1202112696.0 1808844589.0 1991050455.0 27148004.0 700348412.0 1214690233.0 2657802135.0 2354922604.0 1258417548.0 2932813997.0 700348412.0 1214690233.0 2657802135.0 2354922604.0 1258417548.0 2932813997.0
Wiener process for particle 101 1 F T F -9.6471601002919416E-01 1662681131.0 1141979078.0 2732811667.0 732441782.0 49890253.0 303082743.0 4251640336.0 1106835691.0 2758114028.0 365222407.0 2419010337.0 4200552653.0 4251640336.0 1106835691.0 2758114028.0 365222407.0 2419010337.0 4200552653.0
Wiener process for particle 102 1 F T F -1.6501487143542679E-01 351890967.0 1627602292.0 2419253343.0 1082420231.0 37423061.0 2470689012.0 3627492676.0 2233275500.0 2619739791.0 3775763011.0 1626056202.0 2520094236.0 3627492676.0 2233275500.0 2619739791.0 3775763011.0 1626056202.0 2520094236.0
Wiener process for particle 103 1 F T F -3.5988806462787387E-01 1464570578.0 2047904564.0 3987196778.0 1369540988.0 405476598.0 2511031243.0 2182669320.0 3385890625.0 3665797567.0 4231471703.0 3643646033.0 7276979.0 2182669320.0 3385890625.0 3665797567.0 4231471703.0 3643646033.0 7276979.0
Wiener process for particle 104 1 F T F 4.7508674378063503E-01 1799826987.0 1232588383.0 1887738188.0 692103379.0 2491887943.0 3416065052.0 394367095.0 3292550651.0 1895927603.0 2036195332.0 1438661974.0 3589650299.0 394367095.0 3292550651.0 1895927603.0 2036195332.0 1438661974.0 3589650299.0
Wiener process for particle 105 1 F T F 9.4276075991186281E-01 725375005.0 3576928327.0 1182927522.0 1867478768.0 4016839504.0 3597849238.0 1214694619.0 3319870864.0 2571030501.0 3933885426.0 3772558251.0 3013617930.0 1214694619.0 3319870864.0 2571030501.0 3933885426.0 3772558251.0 3013617930.0
Wiener process for particle 106 1 F T F 9.8732320254266523E-02 1139616462.0 734368719.0 2403184392.0 3737573560.0 2492435630.0 909979448.0 4137809551.0 2801880469.0 3150307596.0 1421622206.0 4258690790.0 2505347335.0 4137809551.0 2801880469.0 3150307596.0 1421622206.0 4258690790.0 2505347335.0
Wiener process for particle 107 1 F T F 1.8647181853122277E+00 172885243.0 1991148038.0 2547321549.0 2924296173.0 3860864722.0 2446353556.0 3559058145.0 1772610376.0 2709600696.0 2568554959.0 1935030885.0 2759706194.0 3559058145.0 1772610376.0 2709600696.0 2568554959.0 1935030885.0 2759706194.0
Wiener process for particle 108 1 F T F -1.3575446481045790E+00 1284246758.0 3642133248.0 3340818535.0 1703478667.0 2027769369.0 234547045.0 3089587443.0 1388003515.0 1172104363.0 2830912506.0 2925108757.0 655671571.0 3089587443.0 1388003515.0 1172104363.0 2830912506.0 2925108757.0 655671571.0
Wiener process for particle 109 1 F T F 1.7875787422739486E+00 3037792559.0 2590114182.0 4000912180.0 2645837738.0 10191899.0 4118380327.0 1016506693.0 2445260036.0 2566809822.0 1079729487.0 2767544057.0 805507590.0 1016506693.0 2445260036.0 2566809822.0 1079729487.0 2767544057.0 805507590.0
Wiener process for particle 110 1 F T F -3.0232025136293772E-01 3296571100.0 1790406928.0 3760706906.0 642705378.0 4246997117.0 2398475698.0 779948107.0 3518807720.0 817336006.0 3411196061.0 800329844.0 2500763395.0 779948107.0 3518807720.0 817336006.0 3411196061.0 800329844.0 2500763395.0
Wiener process for particle 111 1 F T F 1.2531276410000940E+00 3751575739.0 1165408869.0 960328707.0 3108383871.0 2916350097.0 2399526789.0 1242180700.0 904781018.0 629881751.0 899010550.0 2770418642.0 2965318592.0 1242180700.0 904781018.0 629881751.0 899010550.0 2770418642.0 2965318592.0
Wiener process for particle 112 1 F T F -9.5030663065298115E-01 2034574720.0 637612287.0 2526492852.0 3585966031.0 4293247330.0 3078934064.0 4107140350.0 3652805132.0 3989135958.0 3648385436.0 1813141855.0 2920614410.0 4107140350.0 3652805132.0 3989135958.0 3648385436.0 1813141855.0 2920614410.0
Wiener process for particle 113 1 F T F 2.3311035765653845E+00 813952940.0 540747048.0 2970458473.0 967006090.0 2136968642.0 1082040139.0 1099677484.0 3959985210.0 890753042.0 2265197121.0 1511007810.0 2030945727.0 1099677484.0 3959985210.0 890753042.0 2265197121.0 1511007810.0 2030945727.0
Wiener process for particle 114 1 F T F -1.9759696051565503E-01 2296213504.0 1925867369.0 1450371196.0 2960005359.0 7573765.0 503278040.0 3393156095.0 4150320916.0 1569715703.0 338728584.0 396145648.0 2321627300.0 3393156095.0 4150320916.0 1569715703.0 338728584.0 396145648.0 2321627300.0
Wiener process for particle 115 1 F T F 7.2736247436275647E-01 1728177254.0 1141146246.0 4141546298.0 347642466.0 2851768163.0 3997368466.0 708371108.0 2378126658.0 4050378018.0 3594016193.0 3773359240.0 662918292.0 708371108.0 2378126658.0 4050378018.0 3594016193.0 3773359240.0 662918292.0
Wiener process for particle 116 1 F T F -7.8552477171755464E-01 1253237809.0 3237804040.0 3921479840.0 2087864063.0 2217193472.0 3702657198.0 469360558.0 2096186134.0 3588306649.0 3216361204.0 3554165009.0 1049918076.0 469360558.0 2096186134.0 3588306649.0 3216361204.0 3554165009.0 1049918076.0
Wiener process for particle 117 1 F T F 1.5356143976646806E+00 3962667892.0 3496256526.0 220932262.0 472629116.0 735831681.0 1899553458.0 1591885430.0 3756155716.0 2258470128.0 2877135607.0 308707798.0 2435127306.0 1591885430.0 3756155716.0 2258470128.0 2877135607.0 308707798.0 2435127306.0
Wiener process for particle 118 1 F T F 2.8161886059904256E-01 1982609140.0 2851292935.0 1354743770.0 2762161104.0 67763552.0 2631311180.0 2675300100.0 1693700354.0 3122510777.0 1524624349.0 2406796447.0 2635368459.0 2675300100.0 1693700354.0 3122510777.0 1524624349.0 2406796447.0 2635368459.0
Wiener process for particle 119 1 F T F 2.9362550039295959E-01 3483055782.0 1557821322.0 4219738032.0 1760735610.0 3266636679.0 2019317757.0 2206962636.0 2261280749.0 919611454.0 2702237443.0 3959183302.0 2336885890.0 2206962636.0 2261280749.0 919611454.0 2702237443.0 3959183302.0 2336885890.0
Wiener process for particle 120 1 F T F -1.0442627782851259E+00 2563525478.0 3315130032.0 2104153840.0 3759441174.0 1650196835.0 1393091544.0 615356012.0 2633065659.0 4262847626.0 3336623339.0 1152986568.0 288053453.0 615356012.0 2633065659.0 4262847626.0 3336623339.0 1152986568.0 288053453.0
Wiener process for particle 121 1 F T F 9.9756115182588811E-01 3749207902.0 2026160260.0 458490528.0 3938254398.0 3745145399.0 835399886.0 627386388.0 134288414.0 3583523073.0 3219344775.0 1641698932.0 1924195327.0 627386388.0 134288414.0 3583523073.0 3219344775.0 1641698932.0 1924195327.0
Wiener process for particle 122 1 F T F 1.9404286861278657E+00 2028081356.0 2039719659.0 639397144.0 474798796.0 3555001042.0 2969525076.0 1371714546.0 546457055.0 2210255315.0 701341692.0 128838563.0 3087637560.0 1371714546.0 546457055.0 2210255315.0 701341692.0 128838563.0 3087637560.0
Wiener process for particle 123 1 F T F 4.1659608467806537E-02 6320526.0 3367942840.0 2911727305.0 2478518741.0 1100139492.0 1960231068.0 3149532192.0 3581986456.0 3904722747.0 25198830.0 2856074410.0 321770274.0 3149532192.0 3581986456.0 3904722747.0 25198830.0 2856074410.0 321770274.0
Wiener process for particle 124 1 F T F 2.0961262258024962E+00 2997239541.0 2413563154.0 402416536.0 579679712.0 3848593478.0 1948609481.0 541069526.0 891171920.0 2508804990.0 1402126153.0 3804486605.0 3049874423.0 541069526.0 891171920.0 2508804990.0 1402126153.0 3804486605.0 3049874423.0
Wiener process for particle 125 1 F T F 5.2295668793382533E-01 339941735.0 3244315660.0 1067877826.0 2515626180.0 4127242973.0 1181797959.0 879907147.0 1586569619.0 3121078790.0 3930638953.0 3840575809.0 2754440578.0 879907147.0 1586569619.0 3121078790.0 3930638953.0 3840575809.0 2754440578.0
Wiener process for particle 126 1 F T F 1.5034447276749532E-01 946595646.0 3095389106.0 3291850357.0 2857454045.0 407720458.0 1653623443.0 1841988888.0 1211113967.0 2598991704.0 260094651.0 1714680507.0 2261671600.0 1841988888.0 1211113967.0 2598991704.0 260094651.0 1714680507.0 2261671600.0
Wiener process for particle 127 1 F T F 2.3440702809310524E-01 554982993.0 2906872800.0 1470680899.0 4186034456.0 58692309.0 568536619.0 3925417465.0 3236785574.0 2032531379.0 3086324155.0 735972187.0 3909754423.0 3925417465.0 3236785574.0 2032531379.0 3086324155.0 735972187.0 3909754423.0
Wiener process for particle 128 1 F T F -8.1487571062180755E-02 3061857698.0 3177963375.0 3313846889.0 3200410656.0 1059031083.0 4230149848.0 1017385619.0 1143113395.0 3866055690.0 3738182723.0 3456843205.0 1605678469.0 1017385619.0 1143113395.0 3866055690.0 3738182723.0 3456843205.0 1605678469.0
Wiener process for particle 129 1 F T F 3.0599464527092884E-01 1587116132.0 1059803766.0 143973682.0 2519575347.0 3048947770.0 2610011280.0 546457566.0 874492071.0 380178815.0 2145604372.0 711387940.0 3112098037.0 546457566.0 874492071.0 380178815.0 2145604372.0 711387940.0 3112098037.0
Wiener process for particle 130 1 F T F 1.9778191168494124E+00 4114556894.0 3238116602.0 958107165.0 934515441.0 666477423.0 2909924093.0 1522176126.0 3281673527.0 824270598.0 3443314181.0 3565931623.0 309504983.0 1522176126.0 3281673527.0 824270598.0 3443314181.0 3565931623.0 309504983.0
Wiener process for particle 131 1 F T F -1.1140161185810367E+00 2866650130.0 2233685441.0 4294895521.0 1946666139.0 1452470751.0 514983143.0 1277263236.0 2359497426.0 4294399406.0 3474413759.0 1508167830.0 3533480074.0 1277263236.0 2359497426.0 4294399406.0 3474413759.0 1508167830.0 3533480074.0
Wiener process for particle 132 1 F T F -1.7397059831367950E-01 3370045180.0 3015410327.0 1932050066.0 3849795764.0 1995712883.0 1511807929.0 2450051394.0 746296289.0 1347591983.0 1779693762.0 4260483579.0 3507120388.0 2450051394.0 746296289.0 1347591983.0 1779693762.0 4260483579.0 3507120388.0
Wiener process for particle 133 1 F T F 2.1981748229625482E+00 881739514.0 362386556.0 1598500255.0 3275344933.0 1868956346.0 3781305970.0 308060176.0 159291403.0 2562796183.0 2383662595.0 3577967344.0 1885718101.0 308060176.0 159291403.0 2562796183.0 2383662595.0 3577967344.0 1885718101.0
Wiener process for particle 134 1 F T F -2.8249795824689827E+00 323053071.0 4146895260.0 2857488603.0 2892307622.0 2287220001.0 2833482393.0 2158664032.0 186817903.0 1776857067.0 4178021951.0 716634913.0 679682974.0 2158664032.0 186817903.0 1776857067.0 4178021951.0 716634913.0 679682974.0
Wiener process for particle 135 1 F T F 8.5661587185256544E-02 1478083943.0 3745084033.0 3793579130.0 1388304160.0 1293881468.0 3561956834.0 307501208.0 1166852306.0 1396419604.0 3528163545.0 1121652594.0 3579819477.0 307501208.0 1166852306.0 1396419604.0 3528163545.0 1121652594.0 3579819477.0
Wiener process for particle 136 1 F T F 8.1678133826181532E-01 3563214604.0 1967833148.0 2503699707.0 644490053.0 2542884058.0 1005986985.0 1760077852.0 1471447944.0 2382380473.0 630182378.0 218525868.0 3852844152.0 1760077852.0 1471447944.0 2382380473.0 630182378.0 218525868.0 3852844152.0
Wiener process for particle 137 1 F T F -6.8543130306717859E-01 2696611508.0 24910118.0 2938362582.0 159223701.0 3749241037.0 4194566034.0 1560951216.0 2314910160.0 2104669346.0 1283999685.0 655558023.0 2953009653.0 1560951216.0 2314910160.0 2104669346.0 1283999685.0 655558023.0 2953009653.0
Wiener process for particle 138 1 F T F 2.6775193921024831E-01 1970445541.0 1869188530.0 1783848196.0 285398170.0 3672001205.0 3041963498.0 3988010789.0 344609650.0 3356062431.0 566514491.0 3347106535.0 631145247.0 3988010789.0 344609650.0 3356062431.0 566514491.0 3347106535.0 631145247.0
Wiener process for particle 139 1 F T F -3.9588290464142889E-01 749113590.0 1109846588.0 1637822998.0 1360158961.0 3991594859.0 2974873644.0 259869676.0 3954393206.0 2631824449.0 3881290686.0 1592430131.0 2160258221.0 259869676.0 3954393206.0 2631824449.0 3881290686.0 1592430131.0 2160258221.0
Wiener process for particle 140 1 F T F 1.3700279864658160E+00 1218178084.0 1994928885.0 2368600410.0 3281128331.0 3147779538.0 209984481.0 1506630107.0 1841065695.0 3294418064.0 1953767123.0 4094993220.0 2509921339.0 1506630107.0 1841065695.0 3294418064.0 1953767123.0 4094993220.0 2509921339.0
Wiener process for particle 141 1 F T F 4.2118391442244385E-01 3013941921.0 1128516346.0 2992022053.0 3587685182.0 2321849164.0 2259469418.0 2866196060.0 564749596.0 1618009005.0 2496618340.0 2146793728.0 916090401.0 2866196060.0 564749596.0 1618009005.0 2496618340.0 2146793728.0 916090401.0
Wiener process for particle 142 1 F T F 1.0517732056457094E+00 2304002494.0 1730146118.0 97547032.0 2568174426.0 2504331815.0 462772247.0 178242412.0 3058297723.0 3771458506.0 2918043790.0 1993944902.0 3921122165.0 178242412.0 3058297723.0 3771458506.0 2918043790.0 1993944902.0 3921122165.0
Wiener process for particle 143 1 F T F -1.1318320662614456E+00 3826073560.0 234035350.0 1560919043.0 1270966767.0 3298424567.0 345328143.0 1979532581.0 3579395427.0 1112164460.0 4070107704.0 970480302.0 1720043630.0 1979532581.0 3579395427.0 1112164460.0 4070107704.0 970480302.0 1720043630.0
Wiener process for particle 144 1 F T F -5.3081707650441057E-01 3507054103.0 657505312.0 2926441612.0 1656236917.0 421245796.0 3928589715.0 643532497.0 3598144974.0 125279843.0 3697954706.0 164739618.0 4096167465.0 643532497.0 3598144974.0 125279843.0 3697954706.0 164739618.0 4096167465.0
Wiener process for particle 145 1 F T F -1.4366676273430736E+00 1133333344.0 3482601126.0 3540928126.0 1837107941.0 1494401765.0 3640283359.0 204719871.0 3300432147.0 4128200353.0 1665581454.0 3807849547.0 2557839776.0 204719871.0 3300432147.0 4128200353.0 1665581454.0 3807849547.0 2557839776.0
Wiener process for particle 146 1 F T F -3.5353122384498276E-01 3450565163.0 168059332.0 655401556.0 1543139122.0 3040135127.0 2256870050.0 3382958008.0 455895194.0 1421441430.0 4142661624.0 3846705959.0 2841845339.0 3382958008.0 455895194.0 1421441430.0 4142661624.0 3846705959.0 2841845339.0
Wiener process for particle 147 1 F T F -8.2894099485707951E-01 1696927875.0 3800329550.0 945679245.0 904456049.0 2737337718.0 2853900464.0 2236219392.0 2219288657.0 343733359.0 3378294891.0 3637984166.0 1669122774.0 2236219392.0 2219288657.0 343733359.0 3378294891.0 3637984166.0 1669122774.0
Wiener process for particle 148 1 F T F -2.6935497052948132E-01 1855059241.0 2198723867.0 2298702069.0 3309229217.0 921749383.0 2633848176.0 4147204767.0 1259446458.0 1969702168.0 502925887.0 1539647406.0 3140985209.0 4147204767.0 1259446458.0 1969702168.0 502925887.0 1539647406.0 3140985209.0
Wiener process for particle 149 1 F T F -8.3896005172481292E-01 3442580473.0 2072823049.0 2119295341.0 2881348215.0 1570003933.0 1446416174.0 3730331982.0 1956637255.0 4232576260.0 151235110.0 2584755683.0 1454157985.0 3730331982.0 1956637255.0 4232576260.0 151235110.0 2584755683.0 1454157985.0
Wiener process for particle 150 1 F T F 1.1385373130949925E+00 2226058880.0 3923677209.0 1827583557.0 3727086110.0 442616108.0 299479806.0 736967804.0 1478519017.0 221285451.0 2987940520.0 2799850668.0 3436204446.0 736967804.0 1478519017.0 221285451.0 2987940520.0 2799850668.0 3436204446.0
Wiener process for particle 151 1 F T F -1.8409612143753137E-01 1293156985.0 3626106581.0 3840838280.0 3784535552.0 2219488013.0 544293284.0 2720772426.0 4255190718.0 866769584.0 2541123752.0 1869013861.0 3303800365.0 2720772426.0 4255190718.0 866769584.0 2541123752.0 1869013861.0 3303800365.0
Wiener process for particle 152 1 F T F 4.4754228254606360E-01 1340674854.0 3647230612.0 3583880500.0 2222311749.0 107406635.0 1868023652.0 3917204887.0 2563619721.0 2482310559.0 416526067.0 2042052715.0 3396945021.0 3917204887.0 2563619721.0 2482310559.0 416526067.0 2042052715.0 3396945021.0
&END RNG_INIT
&CELL
A 1.7090749999999996E+01 0.0000000000000000E+00 0.0000000000000000E+00
B 0.0000000000000000E+00 1.7090749999999996E+01 0.0000000000000000E+00
C 0.0000000000000000E+00 0.0000000000000000E+00 1.7090749999999996E+01
PERIODIC XYZ
MULTIPLE_UNIT_CELL 1 1 1
SYMMETRY NONE
&END CELL
&COORD
Au 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
Au 0.0000000000000000E+00 2.9504299999999999E+00 0.0000000000000000E+00
Au 0.0000000000000000E+00 5.9008599999999998E+00 0.0000000000000000E+00
Au 8.8512900000000005E+00 0.0000000000000000E+00 0.0000000000000000E+00
Au 8.8512900000000005E+00 2.9504299999999999E+00 0.0000000000000000E+00
Au 8.8512900000000005E+00 5.9008599999999998E+00 0.0000000000000000E+00
Au 0.0000000000000000E+00 8.8512900000000005E+00 0.0000000000000000E+00
Au 0.0000000000000000E+00 1.1801720000000000E+01 0.0000000000000000E+00
Au 0.0000000000000000E+00 1.4752150000000000E+01 0.0000000000000000E+00
Au 8.8512900000000005E+00 8.8512900000000005E+00 0.0000000000000000E+00
Au 8.8512900000000005E+00 1.1801720000000000E+01 0.0000000000000000E+00
Au 8.8512900000000005E+00 1.4752150000000000E+01 0.0000000000000000E+00
Au 2.4586900000000003E+00 1.4752099999999999E+00 6.9542000000000004E-01
Au 2.4586900000000003E+00 4.4256500000000001E+00 6.9542000000000004E-01
Au 2.4586900000000003E+00 7.3760700000000003E+00 6.9542000000000004E-01
Au 1.1309979999999999E+01 1.4752099999999999E+00 6.9542000000000004E-01
Au 1.1309979999999999E+01 4.4256500000000001E+00 6.9542000000000004E-01
Au 1.1309979999999999E+01 7.3760700000000003E+00 6.9542000000000004E-01
Au 2.4586900000000003E+00 1.0326500000000001E+01 6.9542000000000004E-01
Au 2.4586900000000003E+00 1.3276940000000002E+01 6.9542000000000004E-01
Au 2.4586900000000003E+00 1.6227360000000001E+01 6.9542000000000004E-01
Au 1.1309979999999999E+01 1.0326500000000001E+01 6.9542000000000004E-01
Au 1.1309979999999999E+01 1.3276940000000002E+01 6.9542000000000004E-01
Au 1.1309979999999999E+01 1.6227360000000001E+01 6.9542000000000004E-01
Au 4.9173800000000005E+00 0.0000000000000000E+00 1.3908499999999999E+00
Au 4.9173800000000005E+00 2.9504299999999999E+00 1.3908499999999999E+00
Au 4.9173800000000005E+00 5.9008599999999998E+00 1.3908499999999999E+00
Au 1.3768670000000000E+01 0.0000000000000000E+00 1.3908499999999999E+00
Au 1.3768670000000000E+01 2.9504299999999999E+00 1.3908499999999999E+00
Au 1.3768670000000000E+01 5.9008599999999998E+00 1.3908499999999999E+00
Au 4.9173800000000005E+00 8.8512900000000005E+00 1.3908499999999999E+00
Au 4.9173800000000005E+00 1.1801720000000000E+01 1.3908499999999999E+00
Au 4.9173800000000005E+00 1.4752150000000000E+01 1.3908499999999999E+00
Au 1.3768670000000000E+01 8.8512900000000005E+00 1.3908499999999999E+00
Au 1.3768670000000000E+01 1.1801720000000000E+01 1.3908499999999999E+00
Au 1.3768670000000000E+01 1.4752150000000000E+01 1.3908499999999999E+00
Au 7.3760700000000003E+00 1.4752099999999999E+00 2.0862699999999998E+00
Au 7.3760700000000003E+00 4.4256500000000001E+00 2.0862699999999998E+00
Au 7.3760700000000003E+00 7.3760700000000003E+00 2.0862699999999998E+00
Au 1.6227360000000001E+01 1.4752099999999999E+00 2.0862699999999998E+00
Au 1.6227360000000001E+01 4.4256500000000001E+00 2.0862699999999998E+00
Au 1.6227360000000001E+01 7.3760700000000003E+00 2.0862699999999998E+00
Au 7.3760700000000003E+00 1.0326500000000001E+01 2.0862699999999998E+00
Au 7.3760700000000003E+00 1.3276940000000002E+01 2.0862699999999998E+00
Au 7.3760700000000003E+00 1.6227360000000001E+01 2.0862699999999998E+00
Au 1.6227360000000001E+01 1.0326500000000001E+01 2.0862699999999998E+00
Au 1.6227360000000001E+01 1.3276940000000002E+01 2.0862699999999998E+00
Au 1.6227360000000001E+01 1.6227360000000001E+01 2.0862699999999998E+00
Au 9.8348000000000002E-01 0.0000000000000000E+00 2.7816900000000002E+00
Au 9.8348000000000002E-01 2.9504299999999999E+00 2.7816900000000002E+00
Au 9.8348000000000002E-01 5.9008599999999998E+00 2.7816900000000002E+00
Au 9.8347700000000007E+00 0.0000000000000000E+00 2.7816900000000002E+00
Au 9.8347700000000007E+00 2.9504299999999999E+00 2.7816900000000002E+00
Au 9.8347700000000007E+00 5.9008599999999998E+00 2.7816900000000002E+00
Au 9.8348000000000002E-01 8.8512900000000005E+00 2.7816900000000002E+00
Au 9.8348000000000002E-01 1.1801720000000000E+01 2.7816900000000002E+00
Au 9.8348000000000002E-01 1.4752150000000000E+01 2.7816900000000002E+00
Au 9.8347700000000007E+00 8.8512900000000005E+00 2.7816900000000002E+00
Au 9.8347700000000007E+00 1.1801720000000000E+01 2.7816900000000002E+00
Au 9.8347700000000007E+00 1.4752150000000000E+01 2.7816900000000002E+00
Au 3.4421700000000004E+00 1.4752099999999999E+00 3.4771100000000001E+00
Au 3.4421700000000004E+00 4.4256500000000001E+00 3.4771100000000001E+00
Au 3.4421700000000004E+00 7.3760700000000003E+00 3.4771100000000001E+00
Au 1.2293460000000000E+01 1.4752099999999999E+00 3.4771100000000001E+00
Au 1.2293460000000000E+01 4.4256500000000001E+00 3.4771100000000001E+00
Au 1.2293460000000000E+01 7.3760700000000003E+00 3.4771100000000001E+00
Au 3.4421700000000004E+00 1.0326500000000001E+01 3.4771100000000001E+00
Au 3.4421700000000004E+00 1.3276940000000002E+01 3.4771100000000001E+00
Au 3.4421700000000004E+00 1.6227360000000001E+01 3.4771100000000001E+00
Au 1.2293460000000000E+01 1.0326500000000001E+01 3.4771100000000001E+00
Au 1.2293460000000000E+01 1.3276940000000002E+01 3.4771100000000001E+00
Au 1.2293460000000000E+01 1.6227360000000001E+01 3.4771100000000001E+00
Au 5.8817340992970166E+00 8.6019505036446342E-02 5.3135869280584593E+00
Au 8.4408331170956288E+00 1.7913717981959167E+00 5.2013663067809537E+00
Au 5.9556919763690708E+00 6.0408197701009954E+00 3.8989157451385932E+00
Au 1.5271619025815333E+01 -4.9337470986271464E-01 4.9062803432569604E+00
Au 1.5894867705624264E+01 2.3537823460727334E+00 4.9864327381176352E+00
Au 1.4732535443980410E+01 5.3564154904937942E+00 4.7955399595764385E+00
Au 6.0095226338746217E+00 8.7431280747773332E+00 4.5274388063779947E+00
Au 5.7298296199749439E+00 1.1608766551203793E+01 4.6121562211683980E+00
Au 6.0135036897592959E+00 1.4604492920586075E+01 4.2255862860952096E+00
Au 1.5838153917773539E+01 8.5219560402768231E+00 4.7410548559407895E+00
Au 1.4091461751436221E+01 1.4282714218693355E+01 5.5975147264604521E+00
Au 1.4055499114403224E+01 1.6270888674952975E+01 7.6577262950985201E+00
Au 1.1384532524869460E+01 3.0209368468884890E+00 5.8138946401725580E+00
Au 8.3753835456666401E+00 4.4336893723898996E+00 4.7157063703353046E+00
Au 8.2759970043431217E+00 7.2931477991145446E+00 4.8609849375449201E+00
Au 2.1390206279607707E+01 1.5304547655554153E+00 6.6635900782560364E+00
Au 1.8569887280328935E+01 2.4558027750214331E+00 6.2204586727665072E+00
Au 1.8344499649554685E+01 7.7050661146010579E+00 5.3343377018557439E+00
Au 8.3251789286702955E+00 1.0361935429589719E+01 4.7814094474837798E+00
Au 8.3927285928314035E+00 1.3343648200087397E+01 4.6829968155447634E+00
Au 8.8702772539250248E+00 1.6277957074736275E+01 5.9106309067496152E+00
Au 1.7703530957631376E+01 1.0859110905888288E+01 5.2099007386632348E+00
Au 1.4845597465000360E+01 1.1684155151202278E+01 4.2314505914386800E+00
Au 1.9430077951194043E+01 1.7135849996201692E+01 5.7112825148625772E+00
Au 6.6935829435875105E+00 -1.9233619149139582E+00 6.9957782475386407E+00
Au 5.8261183704452888E+00 3.0183213904903337E+00 4.5350982831536140E+00
Au 8.2450368067810320E+00 4.7003257780953218E+00 7.8443738428050338E+00
Au 1.1853674539499174E+01 3.1784693372493976E-02 6.2070487243892130E+00
Au 1.4168200823208059E+01 2.1487114329443431E+00 7.6615626677674182E+00
Au 1.0868062201423005E+01 5.8320203480321151E+00 5.6272625053723138E+00
Au 3.1937862850900225E+00 1.1594411939539249E+01 6.1025200710452268E+00
Au 5.6208155045959254E+00 1.0709208591506885E+01 9.4843079953109797E+00
Au 4.0460850438790112E+00 1.4190502767421194E+01 6.1202466539147169E+00
Au 1.0637858412878739E+01 9.1515226322883674E+00 6.2501637581587977E+00
Au 1.0050672151082249E+01 1.1785827335169339E+01 6.4512754399130472E+00
Au 1.0952081856820026E+01 1.4446169431169700E+01 5.5678976355118603E+00
Au 5.5094153352225552E+00 4.0391291956171100E+00 7.3259859879454643E+00
Au 2.1322415898764997E+00 4.7298665694998512E+00 8.0900268094730237E+00
Au 4.0838318851980153E+00 6.1315138611000943E+00 9.2537779780018994E+00
Au 1.6432051522941251E+01 5.7876256600810516E-01 7.1390710537577045E+00
Au 9.2573534476909209E+00 7.1849535139193739E+00 7.4586048788091759E+00
Au 1.3300821344242282E+01 9.4583954483178001E+00 6.3763428513458980E+00
Au 2.3280960413761975E+00 7.5734929588404780E+00 8.1166423594573907E+00
Au 3.2938146606644620E+00 1.3327380624041558E+01 8.7582764390279984E+00
Au 6.5452744867365587E+00 1.2703776552730311E+01 7.2992266259680632E+00
Au 1.4628966436441127E+01 8.9304014986873792E+00 8.5572107906197949E+00
Au 1.2732595982880031E+01 1.2036306398576617E+01 6.3239229832339729E+00
Au 1.1993427112869600E+01 1.8778715772348743E+01 9.2329818080937365E+00
Au 9.5373973506327872E+00 8.5879155299324395E-01 7.8857836169530815E+00
Au 6.9422691630041529E+00 1.5094825021888048E+00 7.4986178680419302E+00
Au 6.1493775526179677E+00 3.9333159047096009E+00 1.0329550389117010E+01
Au 1.8639424017265771E+01 -1.7444670698873850E+00 7.8265358666420282E+00
Au 1.6629100031331660E+01 3.8416813231399813E+00 7.9587107876327128E+00
Au 1.7554244953719024E+01 4.9666282660843883E+00 5.3186071347393584E+00
Au 6.6007953780496127E+00 7.6715303612833994E+00 9.7986680491267215E+00
Au 4.4343322702987624E+00 9.0012057197150739E+00 6.6881842180611253E+00
Au 7.8419408397337804E+00 9.8118347941821451E+00 7.3762800800412398E+00
Au 1.7245404533695115E+01 9.2722432478523622E+00 7.8947638052314195E+00
Au 1.5242843207790155E+01 1.1478620955584395E+01 7.1977110842663752E+00
Au 1.6107818445597950E+01 1.4470716313108651E+01 7.2124194856834167E+00
Au 1.8754261424800136E+00 1.2122614834819139E+00 9.0175367578848924E+00
Au 3.7046009826648429E+00 5.6098144723299219E+00 5.9533898701632451E+00
Au 2.7177616889887251E+00 1.0059243955051404E+01 8.6934897183143800E+00
Au 1.1358440382601072E+01 4.4288396936490022E+00 8.6607583036949549E+00
Au 1.3839223740419566E+01 4.8156616572528419E+00 7.4760986163066052E+00
Au 1.6202614283939550E+01 6.8438608536780849E+00 6.9689039551872654E+00
Au 1.4164702245169056E+00 1.3624330131662795E+01 5.2363669758425324E+00
Au 9.6160320543695799E-01 1.2241771609273334E+01 7.6179475780346895E+00
Au 4.6223556294848871E+00 1.6080330990238817E+01 8.6063481341946009E+00
Au 1.2220908265365345E+01 7.2421118138804585E+00 7.5434965053513645E+00
Au 6.3998039830623004E+00 6.7445697086554217E+00 6.8935100997590935E+00
Au 8.9460834055676504E+00 1.9949286531979126E+01 9.9449498652199910E+00
O 1.0988321770651639E+01 3.1796583275733754E+00 1.0353701694259373E+01
O 7.0788920647756663E+00 1.9125049425856439E+01 9.8610879837179706E+00
O 7.5680981747784957E+00 9.5306569498751479E+00 9.4544138348443383E+00
O 5.8196086429336811E+00 5.8991171991903792E+00 1.0648657876615196E+01
O 1.2209188051149917E+01 1.6747827685034089E+01 8.5619292237546993E+00
O 2.6534314267218009E+00 -5.0082672314308285E-01 9.1558560491061112E+00
O 1.1084619166137950E+00 3.1267521893920547E+00 9.2255539785091027E+00
O 3.8376071105127862E+00 1.1446438060245626E+01 9.9715916256364494E+00
&END COORD
&VELOCITY
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
-8.5129756620476644E-05 3.5800744229776021E-05 7.7716846693777440E-05
1.3255389100620444E-04 7.7819316037901166E-05 2.3167924294155885E-05
1.6519750544886254E-04 9.7980481560492553E-05 -5.7098850544942407E-05
1.0369263744891045E-05 4.2500365662294480E-05 -4.8256091330736763E-05
2.6216430397405901E-05 2.3907281347313387E-05 -5.2278553109320474E-05
1.9951051418378415E-05 -7.1304577306638902E-05 -8.2199393690668936E-05
-1.2297281901820604E-04 5.5337582759035888E-05 -8.8454742236956078E-05
1.2039933062637283E-05 -4.8621904788563774E-05 6.9621155324531289E-05
-5.4029322516422837E-05 -1.3079967799933779E-04 2.1685989614414615E-05
-4.2256171570866912E-05 1.7037730444733487E-05 1.4466730734699699E-05
-2.5186427074978151E-05 -3.5540911859631214E-05 -6.6510980592231829E-05
8.5300351574058237E-05 9.1008164116991962E-05 5.4541117244655843E-05
-2.5290517110358148E-05 1.2776191389781916E-04 -8.8399826019982535E-05
-5.0503604228602727E-06 6.0361771445956053E-05 -7.7754070128213188E-05
-8.6549693975535391E-05 5.5392888230852721E-05 9.1551614095969949E-05
-1.2281939416333744E-04 1.2066671855138697E-04 -1.0474050563023824E-04
-3.5372261624843791E-05 4.9507916310326991E-05 9.4859971778885288E-05
1.1304399516616502E-04 1.3300624899429273E-04 -1.0772237869455474E-04
8.2362735851877636E-05 -5.7727344995847914E-05 3.3905685681171694E-05
1.0715189775200828E-04 6.0469027966096012E-05 -1.0518024308275230E-04
-1.3099367069782246E-04 -3.4856046669552422E-06 -5.5802469747390500E-05
1.0339901032343692E-04 3.8721227081967058E-05 2.7018735230635174E-05
-1.9108827082768635E-04 7.9065895900202497E-05 -1.4036081247517833E-04
7.2127848639853942E-05 -3.1336107271312106E-05 -1.1662833489945613E-04
1.3249220754513980E-04 -7.8178031544723413E-06 -4.2290284649843222E-06
1.3120363813852830E-04 -3.5764351916421831E-05 -1.4916036512223875E-05
-6.1434695250183998E-05 1.7441147296019683E-04 8.0744290724450452E-05
9.6606485710558270E-05 4.1732352409567463E-05 1.3026413799644871E-04
-1.5587372972582868E-04 -1.4666077319223499E-04 4.3137520973028651E-05
3.0228854915535560E-05 -1.7070377588984040E-05 5.1723293990454993E-05
1.3451239845985481E-04 -8.1874798263293380E-05 -1.7991643228146271E-05
-9.4632417695247135E-05 -1.4507224961939107E-04 1.1519862781842473E-04
7.3377387594799235E-06 -2.6667494001721912E-05 1.7326999281307682E-04
4.2982108092549014E-05 -2.0796535521568674E-05 1.5608741007653017E-04
1.6956728492261183E-05 1.9256185540939559E-05 1.2874736956311550E-05
-1.2624876724971149E-04 1.3596987423166861E-04 6.7871088908162626E-05
-7.4822631314131881E-05 1.0035361408002994E-04 -4.5873761421181855E-05
-3.0649863207371411E-05 -1.8054181930107150E-04 1.0676677235260124E-06
-1.5433872872721050E-04 -1.3175779208506958E-04 8.2288273423514972E-05
-5.9464807886256549E-05 4.5852550712973577E-05 -5.3345122100048834E-05
1.4599916605929943E-04 1.4836504934015194E-04 3.8770916017834877E-05
1.7160728184019306E-04 9.3392804426777770E-05 -8.5539275020494942E-06
-8.6447734735071572E-06 -9.5244924594486448E-05 3.8141801997544892E-05
-1.3410093252779059E-04 3.4737561591491412E-05 5.2100579409376102E-06
1.0589659136342736E-04 5.5236628142214598E-05 3.2975473784027163E-05
-1.5851929270014776E-04 2.2019412004707902E-04 6.6195244381457940E-05
-6.4269277127567358E-05 5.0302767524008143E-05 3.3698254337923018E-05
-2.8979557414582785E-05 -1.7308507113166245E-04 1.4074877375967496E-04
5.7920263841312474E-05 1.4082166589630583E-04 1.7926832878257197E-04
2.4535897886147480E-05 -4.9221669343648977E-05 6.7043167548355562E-05
-6.5685103425994906E-05 7.1902685759282778E-05 6.7870189731382058E-06
5.6155877655883597E-05 -4.0889746376363696E-05 3.3017895770459435E-05
1.7574246116805744E-04 8.1498452920792747E-05 -7.8281669571451606E-05
-1.2895510860161418E-04 -5.3561543038391602E-05 -3.6393347271220137E-05
4.8627944559502712E-06 -3.6870898261043785E-05 7.7986717913196429E-05
4.4005545327955925E-05 8.3090488913219120E-05 1.1059384778738813E-05
1.8943540368738015E-05 1.2367302773510125E-04 -8.0790663953864115E-05
1.6994372686374488E-04 1.3482611899996190E-04 6.3427721594550329E-06
-1.4012230595157374E-04 -9.1582002180016982E-05 -3.3407162459986037E-05
-2.0847395067093307E-04 2.5997382792535061E-05 3.9019270153391845E-05
-1.7835617663748779E-05 1.7923530733962020E-04 -9.9198900904786259E-05
3.3705094235643198E-05 -2.2993452185306995E-04 -4.7093076533725461E-05
7.6541970291484079E-05 4.6506298750904791E-05 -1.3233079243737437E-04
-1.4225013084775058E-05 -1.2041787452592707E-04 1.0417459291848020E-05
3.2466735381277320E-05 -1.3330354898567919E-04 -4.6174990736991682E-05
-5.7730548257433069E-05 -1.3562456945517400E-04 1.0338469176010913E-04
-1.7228080415346533E-04 5.2348569966151852E-05 -4.2188080388137421E-05
1.3487743185901259E-05 -2.7152440630447294E-06 -1.5467254977143833E-05
1.0765258792421152E-04 -1.6235299920618756E-04 5.2587332673157576E-06
3.7272472794478140E-05 9.1751972073082221E-06 1.0746351349277139E-04
-2.2031157361771634E-04 -5.2926516255122135E-05 4.0774773318352929E-05
2.8670077814037174E-05 -1.1024884835121102E-04 4.3208314912877679E-05
-3.0722523346384992E-04 -1.7106167211364173E-04 -1.7385635092618797E-04
1.4329027882791911E-04 -2.8675426583377173E-04 -1.9864114649103902E-04
-8.8267158070557783E-05 -4.6892608610702471E-04 -7.0441865627360464E-04
-9.2395323466451567E-05 6.6818339584234852E-04 6.3557834076669116E-05
5.2444329202319619E-04 2.1767317981920904E-04 -4.2537529958871595E-04
2.0088149358272499E-04 -6.7565257848774377E-05 -2.2625938112425236E-04
-3.8696026098676621E-04 3.7298848690769801E-04 4.9419882486532833E-04
2.7056819957796619E-04 -2.7370391929990837E-04 6.9674598506022178E-05
&END VELOCITY
&KIND Au
BASIS_SET DZVP-MOLOPT-SR-GTH-q11
POTENTIAL GTH-PBE-q11
&POTENTIAL
1 0 10
0.5900000000000000E+00 1 0.1051717881000000E+02
3
0.5438473300000000E+00 2 0.5786811030000000E+01 -0.2250679660000000E+01
0.2905614950000000E+01
0.6091729800000000E+00 2 0.4284048730000000E+01 -0.4071285200000000E+01
0.4817209620000000E+01
0.4373092200000000E+00 2 -0.7403281240000000E+01 0.3010193070000000E+01
-0.3413238110000000E+01
# Potential name: GTH-PBE-Q11 for symbol: AU
# Potential read from the potential filename: GTH_POTENTIALS
&END POTENTIAL
&END KIND
&KIND O
BASIS_SET DZVP-MOLOPT-SR-GTH-q6
POTENTIAL GTH-PBE-q6
&POTENTIAL
2 4
0.2445543000000000E+00 2 -0.1666721480000000E+02 0.2487311320000000E+01
2
0.2209559200000000E+00 1 0.1833745811000000E+02
0.2113324700000000E+00 0
# Potential name: GTH-PBE-Q6 for symbol: O
# Potential read from the potential filename: GTH_POTENTIALS
&END POTENTIAL
&END KIND
&TOPOLOGY
NUMBER_OF_ATOMS 152
MULTIPLE_UNIT_CELL 1 1 1
&END TOPOLOGY
&PRINT
&ATOMIC_COORDINATES SILENT
&END ATOMIC_COORDINATES
&END PRINT
&END SUBSYS
&END FORCE_EVAL
-------------- next part --------------
DBCSR| CPU Multiplication driver BLAS
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Maximum elements for images UNLIMITED
DBCSR| Multiplicative factor virtual images 1
DBCSR| Use multiplication densification T
DBCSR| Multiplication size stacks 3
DBCSR| Use memory pool for CPU allocation F
DBCSR| Number of 3D layers SINGLE
DBCSR| Use MPI memory allocation F
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
DBCSR| MPI: My node id 0
DBCSR| MPI: Number of nodes 108
DBCSR| OMP: Current number of threads 1
DBCSR| OMP: Max number of threads 1
DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00
**** **** ****** ** PROGRAM STARTED AT 2022-05-24 13:47:12.024
***** ** *** *** ** PROGRAM STARTED ON acc101
** **** ****** PROGRAM STARTED BY icre12895
***** ** ** ** ** PROGRAM PROCESS ID 48297
**** ** ******* ** PROGRAM STARTED IN /ws/icre12/copy/AIMD/NONE-WITHOUT/CON
T/Continue
CP2K| version string: CP2K version 8.1
CP2K| source code revision number: git:0b61f2f
CP2K| cp2kflags: omp fftw3 elpa parallel mpi3 scalapack
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Wed Mar 9 08:35:11 CET 2022
CP2K| Program compiled on acc101
CP2K| Program compiled for Linux-x86-64-gfortran-turg
CP2K| Data directory path /home/icre12895/cp2k/data
CP2K| Input file name AU_AIMD-MD.REST-1.restart
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_MOLOPT
GLOBAL| Potential file name GTH_POTENTIALS
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name AU_AIMD
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. ELPA
GLOBAL| Run type MD
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Global print level LOW
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 108
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name Intel(R) Xeon(R) Gold 6254 CPU @ 3.10GHz
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 196516268 196516100 196525544 196519304
MEMORY| MemFree 185349052 185220836 186286768 185618885
MEMORY| Buffers 632064 617176 632064 623952
MEMORY| Cached 1538548 1477968 1932364 1649626
MEMORY| Slab 1438636 591752 1438636 1069678
MEMORY| SReclaimable 1158060 316960 1158060 800181
MEMORY| MemLikelyFree 188677724 188677724 188704312 188692645
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000 - 2020) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
*******************************************************************************
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 2
- Atoms: 152
- Shell sets: 152
- Shells: 1048
- Primitive Cartesian functions: 760
- Cartesian basis functions: 4432
- Spherical basis functions: 3704
Maximum angular momentum of- Orbital basis functions: 3
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 4
MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom
Atom Kind Element X Y Z Z(eff) Mass
1 1 Au 79 0.000000 0.000000 0.000000 11.0000 196.9666
2 1 Au 79 0.000000 2.950430 0.000000 11.0000 196.9666
3 1 Au 79 0.000000 5.900860 0.000000 11.0000 196.9666
4 1 Au 79 8.851290 0.000000 0.000000 11.0000 196.9666
5 1 Au 79 8.851290 2.950430 0.000000 11.0000 196.9666
6 1 Au 79 8.851290 5.900860 0.000000 11.0000 196.9666
7 1 Au 79 0.000000 8.851290 0.000000 11.0000 196.9666
8 1 Au 79 0.000000 11.801720 0.000000 11.0000 196.9666
9 1 Au 79 0.000000 14.752150 0.000000 11.0000 196.9666
10 1 Au 79 8.851290 8.851290 0.000000 11.0000 196.9666
11 1 Au 79 8.851290 11.801720 0.000000 11.0000 196.9666
12 1 Au 79 8.851290 14.752150 0.000000 11.0000 196.9666
13 1 Au 79 2.458690 1.475210 0.695420 11.0000 196.9666
14 1 Au 79 2.458690 4.425650 0.695420 11.0000 196.9666
15 1 Au 79 2.458690 7.376070 0.695420 11.0000 196.9666
16 1 Au 79 11.309980 1.475210 0.695420 11.0000 196.9666
17 1 Au 79 11.309980 4.425650 0.695420 11.0000 196.9666
18 1 Au 79 11.309980 7.376070 0.695420 11.0000 196.9666
19 1 Au 79 2.458690 10.326500 0.695420 11.0000 196.9666
20 1 Au 79 2.458690 13.276940 0.695420 11.0000 196.9666
21 1 Au 79 2.458690 16.227360 0.695420 11.0000 196.9666
22 1 Au 79 11.309980 10.326500 0.695420 11.0000 196.9666
23 1 Au 79 11.309980 13.276940 0.695420 11.0000 196.9666
24 1 Au 79 11.309980 16.227360 0.695420 11.0000 196.9666
25 1 Au 79 4.917380 0.000000 1.390850 11.0000 196.9666
26 1 Au 79 4.917380 2.950430 1.390850 11.0000 196.9666
27 1 Au 79 4.917380 5.900860 1.390850 11.0000 196.9666
28 1 Au 79 13.768670 0.000000 1.390850 11.0000 196.9666
29 1 Au 79 13.768670 2.950430 1.390850 11.0000 196.9666
30 1 Au 79 13.768670 5.900860 1.390850 11.0000 196.9666
31 1 Au 79 4.917380 8.851290 1.390850 11.0000 196.9666
32 1 Au 79 4.917380 11.801720 1.390850 11.0000 196.9666
33 1 Au 79 4.917380 14.752150 1.390850 11.0000 196.9666
34 1 Au 79 13.768670 8.851290 1.390850 11.0000 196.9666
35 1 Au 79 13.768670 11.801720 1.390850 11.0000 196.9666
36 1 Au 79 13.768670 14.752150 1.390850 11.0000 196.9666
37 1 Au 79 7.376070 1.475210 2.086270 11.0000 196.9666
38 1 Au 79 7.376070 4.425650 2.086270 11.0000 196.9666
39 1 Au 79 7.376070 7.376070 2.086270 11.0000 196.9666
40 1 Au 79 16.227360 1.475210 2.086270 11.0000 196.9666
41 1 Au 79 16.227360 4.425650 2.086270 11.0000 196.9666
42 1 Au 79 16.227360 7.376070 2.086270 11.0000 196.9666
43 1 Au 79 7.376070 10.326500 2.086270 11.0000 196.9666
44 1 Au 79 7.376070 13.276940 2.086270 11.0000 196.9666
45 1 Au 79 7.376070 16.227360 2.086270 11.0000 196.9666
46 1 Au 79 16.227360 10.326500 2.086270 11.0000 196.9666
47 1 Au 79 16.227360 13.276940 2.086270 11.0000 196.9666
48 1 Au 79 16.227360 16.227360 2.086270 11.0000 196.9666
49 1 Au 79 0.983480 0.000000 2.781690 11.0000 196.9666
50 1 Au 79 0.983480 2.950430 2.781690 11.0000 196.9666
51 1 Au 79 0.983480 5.900860 2.781690 11.0000 196.9666
52 1 Au 79 9.834770 0.000000 2.781690 11.0000 196.9666
53 1 Au 79 9.834770 2.950430 2.781690 11.0000 196.9666
54 1 Au 79 9.834770 5.900860 2.781690 11.0000 196.9666
55 1 Au 79 0.983480 8.851290 2.781690 11.0000 196.9666
56 1 Au 79 0.983480 11.801720 2.781690 11.0000 196.9666
57 1 Au 79 0.983480 14.752150 2.781690 11.0000 196.9666
58 1 Au 79 9.834770 8.851290 2.781690 11.0000 196.9666
59 1 Au 79 9.834770 11.801720 2.781690 11.0000 196.9666
60 1 Au 79 9.834770 14.752150 2.781690 11.0000 196.9666
61 1 Au 79 3.442170 1.475210 3.477110 11.0000 196.9666
62 1 Au 79 3.442170 4.425650 3.477110 11.0000 196.9666
63 1 Au 79 3.442170 7.376070 3.477110 11.0000 196.9666
64 1 Au 79 12.293460 1.475210 3.477110 11.0000 196.9666
65 1 Au 79 12.293460 4.425650 3.477110 11.0000 196.9666
66 1 Au 79 12.293460 7.376070 3.477110 11.0000 196.9666
67 1 Au 79 3.442170 10.326500 3.477110 11.0000 196.9666
68 1 Au 79 3.442170 13.276940 3.477110 11.0000 196.9666
69 1 Au 79 3.442170 16.227360 3.477110 11.0000 196.9666
70 1 Au 79 12.293460 10.326500 3.477110 11.0000 196.9666
71 1 Au 79 12.293460 13.276940 3.477110 11.0000 196.9666
72 1 Au 79 12.293460 16.227360 3.477110 11.0000 196.9666
73 1 Au 79 5.867142 0.134276 5.335279 11.0000 196.9666
74 1 Au 79 8.562114 1.854411 5.225808 11.0000 196.9666
75 1 Au 79 6.048349 6.070979 3.965162 11.0000 196.9666
76 1 Au 79 15.246511 -0.435920 4.868759 11.0000 196.9666
77 1 Au 79 15.907316 2.402442 4.914465 11.0000 196.9666
78 1 Au 79 14.727399 5.334344 4.720935 11.0000 196.9666
79 1 Au 79 5.956774 8.831614 4.473592 11.0000 196.9666
80 1 Au 79 5.784595 11.530585 4.678466 11.0000 196.9666
81 1 Au 79 5.981168 14.545772 4.121832 11.0000 196.9666
82 1 Au 79 15.843420 8.597822 4.702271 11.0000 196.9666
83 1 Au 79 14.029069 14.218624 5.492738 11.0000 196.9666
84 1 Au 79 14.178439 16.313756 7.747022 11.0000 196.9666
85 1 Au 79 11.403998 3.142501 5.799264 11.0000 196.9666
86 1 Au 79 8.411324 4.508220 4.696518 11.0000 196.9666
87 1 Au 79 8.177714 7.343018 4.853651 11.0000 196.9666
88 1 Au 79 21.277997 1.674496 6.681088 11.0000 196.9666
89 1 Au 79 18.576142 2.593412 6.292642 11.0000 196.9666
90 1 Au 79 18.426385 7.759745 5.330494 11.0000 196.9666
91 1 Au 79 8.360082 10.316899 4.769523 11.0000 196.9666
92 1 Au 79 8.472093 13.365802 4.685540 11.0000 196.9666
93 1 Au 79 8.822952 16.284445 5.851651 11.0000 196.9666
94 1 Au 79 17.715854 10.889185 5.233442 11.0000 196.9666
95 1 Au 79 14.806374 11.714890 4.102730 11.0000 196.9666
96 1 Au 79 19.406906 17.067906 5.654311 11.0000 196.9666
97 1 Au 79 6.771727 -1.875788 7.009170 11.0000 196.9666
98 1 Au 79 5.926998 2.969754 4.551256 11.0000 196.9666
99 1 Au 79 8.192715 4.773726 7.922351 11.0000 196.9666
100 1 Au 79 11.889503 0.086026 6.294807 11.0000 196.9666
101 1 Au 79 14.087094 2.078833 7.646079 11.0000 196.9666
102 1 Au 79 10.927062 5.800271 5.621891 11.0000 196.9666
103 1 Au 79 3.302099 11.456007 6.086749 11.0000 196.9666
104 1 Au 79 5.632203 10.545882 9.524457 11.0000 196.9666
105 1 Au 79 4.081060 14.230098 6.238214 11.0000 196.9666
106 1 Au 79 10.628931 9.182409 6.342949 11.0000 196.9666
107 1 Au 79 10.072543 11.809963 6.449329 11.0000 196.9666
108 1 Au 79 10.877238 14.558960 5.630856 11.0000 196.9666
109 1 Au 79 5.496736 4.080519 7.313503 11.0000 196.9666
110 1 Au 79 2.131020 4.625699 8.076115 11.0000 196.9666
111 1 Au 79 4.068938 6.002396 9.323556 11.0000 196.9666
112 1 Au 79 16.423173 0.628274 7.124177 11.0000 196.9666
113 1 Au 79 9.319351 7.279573 7.562660 11.0000 196.9666
114 1 Au 79 13.407623 9.456575 6.318862 11.0000 196.9666
115 1 Au 79 2.237147 7.490059 8.110979 11.0000 196.9666
116 1 Au 79 3.273221 13.335759 8.712161 11.0000 196.9666
117 1 Au 79 6.581935 12.648382 7.271475 11.0000 196.9666
118 1 Au 79 14.509344 9.060523 8.646136 11.0000 196.9666
119 1 Au 79 12.671942 12.134301 6.321754 11.0000 196.9666
120 1 Au 79 11.948978 18.582147 9.331450 11.0000 196.9666
121 1 Au 79 9.580226 1.009872 8.051888 11.0000 196.9666
122 1 Au 79 6.955943 1.539828 7.544653 11.0000 196.9666
123 1 Au 79 6.126992 4.023256 10.307160 11.0000 196.9666
124 1 Au 79 18.654171 -1.838144 7.837463 11.0000 196.9666
125 1 Au 79 16.714199 3.913722 7.947764 11.0000 196.9666
126 1 Au 79 17.466636 4.922032 5.254205 11.0000 196.9666
127 1 Au 79 6.635332 7.674515 9.830106 11.0000 196.9666
128 1 Au 79 4.481251 9.077372 6.722562 11.0000 196.9666
129 1 Au 79 7.844283 9.949951 7.292783 11.0000 196.9666
130 1 Au 79 17.347831 9.408765 7.907523 11.0000 196.9666
131 1 Au 79 15.192703 11.417436 7.226420 11.0000 196.9666
132 1 Au 79 16.030460 14.498471 7.286470 11.0000 196.9666
133 1 Au 79 1.848635 1.334268 8.969365 11.0000 196.9666
134 1 Au 79 3.757378 5.418390 5.980723 11.0000 196.9666
135 1 Au 79 2.745191 10.113142 8.584374 11.0000 196.9666
136 1 Au 79 11.302147 4.370104 8.654891 11.0000 196.9666
137 1 Au 79 13.872174 4.752372 7.451214 11.0000 196.9666
138 1 Au 79 16.145558 6.751202 7.048591 11.0000 196.9666
139 1 Au 79 1.307590 13.690671 5.217821 11.0000 196.9666
140 1 Au 79 0.927933 12.256685 7.652338 11.0000 196.9666
141 1 Au 79 4.725825 15.924420 8.629657 11.0000 196.9666
142 1 Au 79 12.312592 7.235775 7.568889 11.0000 196.9666
143 1 Au 79 6.234680 6.674127 6.906789 11.0000 196.9666
144 1 Au 79 8.918016 19.828916 9.954325 11.0000 196.9666
145 2 O 8 10.904405 3.124697 10.378264 6.0000 15.9994
146 2 O 8 6.877892 19.430312 9.537194 6.0000 15.9994
147 2 O 8 7.318796 9.517480 9.323187 6.0000 15.9994
148 2 O 8 5.669578 5.951541 10.718402 6.0000 15.9994
149 2 O 8 12.380190 16.904998 8.615615 6.0000 15.9994
150 2 O 8 2.629579 -0.528796 9.431167 6.0000 15.9994
151 2 O 8 1.051913 3.092374 9.543104 6.0000 15.9994
152 2 O 8 3.776323 11.485856 9.761892 6.0000 15.9994
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 200
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-06
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
added MOs 200 0
--------------------------------------------------------
Mixing method: BROYDEN_MIXING
charge density mixing in g-space
--------------------------------------------------------
Smear method: FERMI_DIRAC
Electronic temperature [K]: 2300.0
Electronic temperature [a.u.]: 7.28E-03
Accuracy threshold: 1.00E-10
--------------------------------------------------------
No outer SCF
LD| Gamma [1/fs] 1.000E-02
LD| Noisy Gamma [1/fs] 0.000E+00
LD| Shadow Gamma [1/fs] 0.000E+00
LD| Variance [a.u.] 1.267E-04
MD_PAR| Molecular dynamics protocol (MD input parameters)
MD_PAR| Ensemble type LANGEVIN
MD_PAR| Number of time steps 500
MD_PAR| Time step [fs] 2.000000
MD_PAR| Temperature [K] 1000.000000
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 10 AU_AIMD-MD.TRAJ-pos-1.xyz
MD_PAR| Velocities 1 AU_AIMD-vel-1.xyz
MD_PAR| Energies 1 AU_AIMD-1.ener
MD_PAR| Dump 10 AU_AIMD-MD.REST-1.restart
ROT| Rotational analysis information
ROT| Principal axes and moments of inertia [a.u.]
ROT| 1 2 3
ROT| Eigenvalues 6.26436659892E+09 6.80189557771E+09 1.01310136787E+10
ROT| x 0.875807062108 -0.464126731917 -0.132470248290
ROT| y -0.469412207774 -0.882922354150 -0.010014775828
ROT| z 0.112312818299 -0.070954163110 0.991136386974
ROT| Number of rotovibrational vectors 6
DOF| Calculation of degrees of freedom
DOF| Number of atoms 152
DOF| Number of intramolecular constraints 216
DOF| Number of intermolecular constraints 0
DOF| Invariants (translations + rotations) 3
DOF| Degrees of freedom 237
DOF| Restraints information
DOF| Number of intramolecular restraints 0
DOF| Number of intermolecular restraints 0
*** WARNING in motion/thermostat/thermostat_methods.F:276 :: Thermostat ***
*** for Particles has been defined but the ensemble provided does not ***
*** support thermostat for Particles! Ignoring thermostat input. ***
MD_VEL| Velocities initialization
MD_VEL| Initial temperature [K] 876.373423
MD_VEL| COM velocity -0.0000065405 0.0000033338 0.0000091902
Number of electrons: 1632
Number of occupied orbitals: 816
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Diag. 0.40E+00 36.0 0.59138746 -4913.3193643779 -4.91E+03
2 Broy./Diag. 0.40E+00 64.8 1.38590208 -5000.0553804222 -8.67E+01
3 Broy./Diag. 0.40E+00 75.4 1.38890385 -4951.6798647192 4.84E+01
4 Broy./Diag. 0.40E+00 68.3 0.47726604 -4917.2823113711 3.44E+01
5 Broy./Diag. 0.40E+00 69.9 0.14106161 -4913.1397074106 4.14E+00
6 Broy./Diag. 0.40E+00 71.6 0.09465956 -4912.7038065455 4.36E-01
7 Broy./Diag. 0.40E+00 70.7 0.10309399 -4912.0678199123 6.36E-01
8 Broy./Diag. 0.40E+00 71.5 0.08961097 -4911.5741677096 4.94E-01
9 Broy./Diag. 0.40E+00 72.2 0.06317913 -4911.4774738787 9.67E-02
10 Broy./Diag. 0.40E+00 72.6 0.01361793 -4911.6683339078 -1.91E-01
11 Broy./Diag. 0.40E+00 72.0 0.01928625 -4911.7783376937 -1.10E-01
12 Broy./Diag. 0.40E+00 71.8 0.01573691 -4911.6905698968 8.78E-02
13 Broy./Diag. 0.40E+00 71.6 0.00811119 -4911.6754436901 1.51E-02
14 Broy./Diag. 0.40E+00 72.5 0.00500022 -4911.6753090619 1.35E-04
15 Broy./Diag. 0.40E+00 71.3 0.00567954 -4911.6084755121 6.68E-02
16 Broy./Diag. 0.40E+00 70.9 0.00508080 -4911.6136600528 -5.18E-03
17 Broy./Diag. 0.40E+00 73.5 0.00517937 -4911.5870531587 2.66E-02
18 Broy./Diag. 0.40E+00 65.4 0.00203168 -4911.5840464933 3.01E-03
19 Broy./Diag. 0.40E+00 69.9 0.00102294 -4911.5778195637 6.23E-03
20 Broy./Diag. 0.40E+00 71.7 0.00092830 -4911.5802115503 -2.39E-03
21 Broy./Diag. 0.40E+00 72.2 0.00072132 -4911.5732430739 6.97E-03
22 Broy./Diag. 0.40E+00 72.7 0.00064558 -4911.5756897185 -2.45E-03
23 Broy./Diag. 0.40E+00 73.1 0.00080455 -4911.5744151349 1.27E-03
24 Broy./Diag. 0.40E+00 68.9 0.00068342 -4911.5762230134 -1.81E-03
25 Broy./Diag. 0.40E+00 71.5 0.00025165 -4911.5739850502 2.24E-03
26 Broy./Diag. 0.40E+00 71.6 0.00023118 -4911.5759921012 -2.01E-03
27 Broy./Diag. 0.40E+00 72.1 0.00025063 -4911.5756164278 3.76E-04
28 Broy./Diag. 0.40E+00 72.5 0.00020318 -4911.5765603813 -9.44E-04
29 Broy./Diag. 0.40E+00 72.5 0.00028281 -4911.5772413225 -6.81E-04
30 Broy./Diag. 0.40E+00 71.5 0.00022101 -4911.5778345598 -5.93E-04
31 Broy./Diag. 0.40E+00 71.4 0.00013717 -4911.5778925429 -5.80E-05
32 Broy./Diag. 0.40E+00 71.9 0.00009035 -4911.5789663865 -1.07E-03
33 Broy./Diag. 0.40E+00 71.7 0.00011653 -4911.5788688606 9.75E-05
34 Broy./Diag. 0.40E+00 72.4 0.00006711 -4911.5793835226 -5.15E-04
35 Broy./Diag. 0.40E+00 72.4 0.00010651 -4911.5794983228 -1.15E-04
36 Broy./Diag. 0.40E+00 73.1 0.00008673 -4911.5796741666 -1.76E-04
37 Broy./Diag. 0.40E+00 72.0 0.00006375 -4911.5797273928 -5.32E-05
38 Broy./Diag. 0.40E+00 72.1 0.00004245 -4911.5801207385 -3.93E-04
39 Broy./Diag. 0.40E+00 72.4 0.00003905 -4911.5798459172 2.75E-04
40 Broy./Diag. 0.40E+00 72.3 0.00002974 -4911.5800839207 -2.38E-04
41 Broy./Diag. 0.40E+00 69.7 0.00002758 -4911.5800201483 6.38E-05
42 Broy./Diag. 0.40E+00 71.1 0.00002971 -4911.5800387300 -1.86E-05
43 Broy./Diag. 0.40E+00 56.7 0.00002825 -4911.5800011217 3.76E-05
44 Broy./Diag. 0.40E+00 68.7 0.00002003 -4911.5800948012 -9.37E-05
45 Broy./Diag. 0.40E+00 71.4 0.00001883 -4911.5799174352 1.77E-04
46 Broy./Diag. 0.40E+00 71.1 0.00001975 -4911.5800059376 -8.85E-05
47 Broy./Diag. 0.40E+00 71.0 0.00001527 -4911.5799193162 8.66E-05
48 Broy./Diag. 0.40E+00 71.4 0.00000885 -4911.5799204585 -1.14E-06
49 Broy./Diag. 0.40E+00 70.6 0.00001277 -4911.5798758092 4.46E-05
50 Broy./Diag. 0.40E+00 70.9 0.00001229 -4911.5798854190 -9.61E-06
51 Broy./Diag. 0.40E+00 71.8 0.00000794 -4911.5798053814 8.00E-05
52 Broy./Diag. 0.40E+00 71.7 0.00000875 -4911.5798231478 -1.78E-05
53 Broy./Diag. 0.40E+00 70.6 0.00000920 -4911.5797854422 3.77E-05
54 Broy./Diag. 0.40E+00 72.5 0.00000464 -4911.5797920273 -6.59E-06
55 Broy./Diag. 0.40E+00 51.9 0.00000521 -4911.5797582770 3.38E-05
56 Broy./Diag. 0.40E+00 68.2 0.00000733 -4911.5797625684 -4.29E-06
57 Broy./Diag. 0.40E+00 61.5 0.00000387 -4911.5797296436 3.29E-05
58 Broy./Diag. 0.40E+00 69.5 0.00000444 -4911.5797426572 -1.30E-05
59 Broy./Diag. 0.40E+00 70.4 0.00000448 -4911.5797291684 1.35E-05
60 Broy./Diag. 0.40E+00 71.7 0.00000235 -4911.5797407313 -1.16E-05
61 Broy./Diag. 0.40E+00 71.7 0.00000204 -4911.5797315001 9.23E-06
62 Broy./Diag. 0.40E+00 71.1 0.00000329 -4911.5797410845 -9.58E-06
63 Broy./Diag. 0.40E+00 71.2 0.00000188 -4911.5797327094 8.38E-06
64 Broy./Diag. 0.40E+00 71.5 0.00000184 -4911.5797441136 -1.14E-05
65 Broy./Diag. 0.40E+00 71.7 0.00000208 -4911.5797412334 2.88E-06
66 Broy./Diag. 0.40E+00 71.9 0.00000140 -4911.5797496834 -8.45E-06
67 Broy./Diag. 0.40E+00 70.4 0.00000074 -4911.5797484631 1.22E-06
*** SCF run converged in 67 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008240879470
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.10200122163587
Hartree energy: 1781.21887393860970
Exchange-correlation energy: -779.57774128411950
Electronic entropic energy: -0.23254224831978
Fermi energy: 0.08816610716070
Total energy: -4911.57974846306843
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.579763371492845
MD_INI| MD initialization
MD_INI| Potential energy [hartree] -0.491157976337E+04
MD_INI| Kinetic energy [hartree] 0.330679009949E+00
MD_INI| Temperature [K] 881.181839
MD_INI| Cell volume [bohr^3] 3.368836789525E+04
MD_INI| Cell volume [ang^3] 4.992101011065E+03
MD_INI| Cell lengths [bohr] 3.22968369E+01 3.22968369E+01 3.22968369E+01
MD_INI| Cell lengths [ang] 1.70907500E+01 1.70907500E+01 1.70907500E+01
MD_INI| Cell angles [deg] 9.00000000E+01 9.00000000E+01 9.00000000E+01
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 69.9 0.01998071 -4911.5770290390 -4.91E+03
2 Broy./Diag. 0.40E+00 46.3 0.05124128 -4911.6355940054 -5.86E-02
3 Broy./Diag. 0.40E+00 68.9 0.06468446 -4911.3483874498 2.87E-01
4 Broy./Diag. 0.40E+00 70.5 0.02963128 -4911.6807785196 -3.32E-01
5 Broy./Diag. 0.40E+00 71.6 0.00747985 -4911.5754026164 1.05E-01
6 Broy./Diag. 0.40E+00 71.8 0.00322364 -4911.5774880863 -2.09E-03
7 Broy./Diag. 0.40E+00 71.9 0.00365126 -4911.5759121808 1.58E-03
8 Broy./Diag. 0.40E+00 70.0 0.00276522 -4911.5923016090 -1.64E-02
9 Broy./Diag. 0.40E+00 71.0 0.00086849 -4911.5804561978 1.18E-02
10 Broy./Diag. 0.40E+00 71.4 0.00083842 -4911.5747215818 5.73E-03
11 Broy./Diag. 0.40E+00 71.7 0.00039237 -4911.5806565678 -5.93E-03
12 Broy./Diag. 0.40E+00 73.3 0.00027246 -4911.5798322709 8.24E-04
13 Broy./Diag. 0.40E+00 72.9 0.00020597 -4911.5796711576 1.61E-04
14 Broy./Diag. 0.40E+00 72.4 0.00034700 -4911.5791348900 5.36E-04
15 Broy./Diag. 0.40E+00 72.3 0.00025901 -4911.5805413712 -1.41E-03
16 Broy./Diag. 0.40E+00 71.0 0.00022437 -4911.5799402803 6.01E-04
17 Broy./Diag. 0.40E+00 71.0 0.00020992 -4911.5786392737 1.30E-03
18 Broy./Diag. 0.40E+00 71.2 0.00008002 -4911.5797918621 -1.15E-03
19 Broy./Diag. 0.40E+00 72.3 0.00007384 -4911.5797473345 4.45E-05
20 Broy./Diag. 0.40E+00 71.9 0.00009000 -4911.5798877893 -1.40E-04
21 Broy./Diag. 0.40E+00 72.0 0.00008644 -4911.5794976655 3.90E-04
22 Broy./Diag. 0.40E+00 71.6 0.00003906 -4911.5797009357 -2.03E-04
23 Broy./Diag. 0.40E+00 71.7 0.00006470 -4911.5798428675 -1.42E-04
24 Broy./Diag. 0.40E+00 72.0 0.00004245 -4911.5795255726 3.17E-04
25 Broy./Diag. 0.40E+00 69.6 0.00002360 -4911.5796500927 -1.25E-04
26 Broy./Diag. 0.40E+00 71.7 0.00002555 -4911.5796353583 1.47E-05
27 Broy./Diag. 0.40E+00 64.7 0.00003153 -4911.5797354233 -1.00E-04
28 Broy./Diag. 0.40E+00 68.7 0.00001656 -4911.5796512918 8.41E-05
29 Broy./Diag. 0.40E+00 72.8 0.00001909 -4911.5796263451 2.49E-05
30 Broy./Diag. 0.40E+00 71.6 0.00001637 -4911.5797215874 -9.52E-05
31 Broy./Diag. 0.40E+00 70.3 0.00000956 -4911.5796636298 5.80E-05
32 Broy./Diag. 0.40E+00 72.0 0.00000933 -4911.5796668911 -3.26E-06
33 Broy./Diag. 0.40E+00 70.7 0.00001120 -4911.5796389450 2.79E-05
34 Broy./Diag. 0.40E+00 70.3 0.00000781 -4911.5796718657 -3.29E-05
35 Broy./Diag. 0.40E+00 71.0 0.00000869 -4911.5796760354 -4.17E-06
36 Broy./Diag. 0.40E+00 71.3 0.00000813 -4911.5796302650 4.58E-05
37 Broy./Diag. 0.40E+00 72.8 0.00000472 -4911.5796637849 -3.35E-05
38 Broy./Diag. 0.40E+00 73.0 0.00000508 -4911.5796604158 3.37E-06
39 Broy./Diag. 0.40E+00 71.2 0.00000525 -4911.5796701544 -9.74E-06
40 Broy./Diag. 0.40E+00 71.6 0.00000382 -4911.5796495071 2.06E-05
41 Broy./Diag. 0.40E+00 72.2 0.00000359 -4911.5796491275 3.80E-07
42 Broy./Diag. 0.40E+00 69.1 0.00000335 -4911.5796660407 -1.69E-05
43 Broy./Diag. 0.40E+00 72.1 0.00000195 -4911.5796503505 1.57E-05
44 Broy./Diag. 0.40E+00 72.3 0.00000193 -4911.5796515593 -1.21E-06
45 Broy./Diag. 0.40E+00 71.2 0.00000224 -4911.5796492212 2.34E-06
46 Broy./Diag. 0.40E+00 72.7 0.00000171 -4911.5796572414 -8.02E-06
47 Broy./Diag. 0.40E+00 72.0 0.00000176 -4911.5796543244 2.92E-06
48 Broy./Diag. 0.40E+00 70.9 0.00000158 -4911.5796457711 8.55E-06
49 Broy./Diag. 0.40E+00 72.0 0.00000094 -4911.5796534578 -7.69E-06
*** SCF run converged in 49 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008224309184
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.09690651396841
Hartree energy: 1781.22112966039504
Exchange-correlation energy: -779.57467822465514
Electronic entropic energy: -0.23267113793603
Fermi energy: 0.08817689909906
Total energy: -4911.57965345775392
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.579648519103102
MD| ***************************************************************************
MD| Step number 301
MD| Time [fs] 602.000000
MD| Conserved quantity [hartree] -0.491125733083E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 8206.419771 496.500633
MD| Energy drift per atom [K] 0.129134841299E+03 0.142132174549E+03
MD| Potential energy [hartree] -0.491157964852E+04 -0.491162160767E+04
MD| Kinetic energy [hartree] 0.322317688899E+00 0.370513313292E+00
MD| Temperature [K] 858.900884 987.330895
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 69.1 0.02668517 -4911.5768642642 -4.91E+03
2 Broy./Diag. 0.40E+00 73.5 0.08290224 -4911.6645992089 -8.77E-02
3 Broy./Diag. 0.40E+00 60.7 0.08735586 -4911.1929405705 4.72E-01
4 Broy./Diag. 0.40E+00 71.8 0.03017357 -4911.6676517318 -4.75E-01
5 Broy./Diag. 0.40E+00 72.1 0.00823429 -4911.5583592398 1.09E-01
6 Broy./Diag. 0.40E+00 70.0 0.00372967 -4911.5828523048 -2.45E-02
7 Broy./Diag. 0.40E+00 48.2 0.00371541 -4911.5703838598 1.25E-02
8 Broy./Diag. 0.40E+00 70.9 0.00280308 -4911.5907583155 -2.04E-02
9 Broy./Diag. 0.40E+00 71.9 0.00129926 -4911.5805395357 1.02E-02
10 Broy./Diag. 0.40E+00 71.8 0.00114064 -4911.5721856129 8.35E-03
11 Broy./Diag. 0.40E+00 72.5 0.00051322 -4911.5798061011 -7.62E-03
12 Broy./Diag. 0.40E+00 72.5 0.00028657 -4911.5785200166 1.29E-03
13 Broy./Diag. 0.40E+00 73.2 0.00024617 -4911.5791442443 -6.24E-04
14 Broy./Diag. 0.40E+00 73.0 0.00033042 -4911.5780177669 1.13E-03
15 Broy./Diag. 0.40E+00 72.1 0.00023639 -4911.5792579421 -1.24E-03
16 Broy./Diag. 0.40E+00 71.5 0.00029952 -4911.5792221278 3.58E-05
17 Broy./Diag. 0.40E+00 72.8 0.00025136 -4911.5775395908 1.68E-03
18 Broy./Diag. 0.40E+00 71.2 0.00013568 -4911.5789327911 -1.39E-03
19 Broy./Diag. 0.40E+00 71.8 0.00010686 -4911.5787351345 1.98E-04
20 Broy./Diag. 0.40E+00 71.8 0.00010309 -4911.5791991888 -4.64E-04
21 Broy./Diag. 0.40E+00 72.7 0.00009756 -4911.5787544361 4.45E-04
22 Broy./Diag. 0.40E+00 71.4 0.00005500 -4911.5788105858 -5.61E-05
23 Broy./Diag. 0.40E+00 71.5 0.00007172 -4911.5790948930 -2.84E-04
24 Broy./Diag. 0.40E+00 72.3 0.00005064 -4911.5787342459 3.61E-04
25 Broy./Diag. 0.40E+00 72.4 0.00003208 -4911.5789173449 -1.83E-04
26 Broy./Diag. 0.40E+00 71.0 0.00003151 -4911.5787998673 1.17E-04
27 Broy./Diag. 0.40E+00 70.6 0.00004494 -4911.5789860919 -1.86E-04
28 Broy./Diag. 0.40E+00 72.6 0.00003139 -4911.5789486013 3.75E-05
29 Broy./Diag. 0.40E+00 69.7 0.00002782 -4911.5788440743 1.05E-04
30 Broy./Diag. 0.40E+00 71.8 0.00002121 -4911.5789971394 -1.53E-04
31 Broy./Diag. 0.40E+00 71.2 0.00001203 -4911.5789158410 8.13E-05
32 Broy./Diag. 0.40E+00 71.9 0.00001067 -4911.5789616465 -4.58E-05
33 Broy./Diag. 0.40E+00 71.6 0.00001449 -4911.5789120099 4.96E-05
34 Broy./Diag. 0.40E+00 70.1 0.00001182 -4911.5789320468 -2.00E-05
35 Broy./Diag. 0.40E+00 70.3 0.00001265 -4911.5789639730 -3.19E-05
36 Broy./Diag. 0.40E+00 71.8 0.00001161 -4911.5788999524 6.40E-05
37 Broy./Diag. 0.40E+00 72.3 0.00000709 -4911.5789516339 -5.17E-05
38 Broy./Diag. 0.40E+00 72.6 0.00000721 -4911.5789306031 2.10E-05
39 Broy./Diag. 0.40E+00 72.9 0.00000708 -4911.5789604315 -2.98E-05
40 Broy./Diag. 0.40E+00 72.4 0.00000647 -4911.5789439576 1.65E-05
41 Broy./Diag. 0.40E+00 72.0 0.00000561 -4911.5789268722 1.71E-05
42 Broy./Diag. 0.40E+00 72.0 0.00000485 -4911.5789562717 -2.94E-05
43 Broy./Diag. 0.40E+00 70.8 0.00000326 -4911.5789345799 2.17E-05
44 Broy./Diag. 0.40E+00 71.4 0.00000314 -4911.5789452325 -1.07E-05
45 Broy./Diag. 0.40E+00 72.0 0.00000301 -4911.5789343178 1.09E-05
46 Broy./Diag. 0.40E+00 72.5 0.00000271 -4911.5789436953 -9.38E-06
47 Broy./Diag. 0.40E+00 72.1 0.00000298 -4911.5789490147 -5.32E-06
48 Broy./Diag. 0.40E+00 71.8 0.00000222 -4911.5789342419 1.48E-05
49 Broy./Diag. 0.40E+00 71.7 0.00000153 -4911.5789455185 -1.13E-05
50 Broy./Diag. 0.40E+00 71.4 0.00000146 -4911.5789408216 4.70E-06
51 Broy./Diag. 0.40E+00 70.4 0.00000143 -4911.5789456178 -4.80E-06
52 Broy./Diag. 0.40E+00 70.5 0.00000120 -4911.5789410665 4.55E-06
53 Broy./Diag. 0.40E+00 73.0 0.00000140 -4911.5789396124 1.45E-06
54 Broy./Diag. 0.40E+00 50.5 0.00000114 -4911.5789463125 -6.70E-06
55 Broy./Diag. 0.40E+00 70.2 0.00000093 -4911.5789402915 6.02E-06
*** SCF run converged in 55 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008215549905
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.08578206477159
Hartree energy: 1781.22765345313883
Exchange-correlation energy: -779.56925518344838
Electronic entropic energy: -0.23278027842171
Fermi energy: 0.08817610718333
Total energy: -4911.57894029153522
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.578941886460598
MD| ***************************************************************************
MD| Step number 302
MD| Time [fs] 604.000000
MD| Conserved quantity [hartree] -0.491125212339E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 3925.938342 507.856387
MD| Energy drift per atom [K] 0.139953121742E+03 0.142124959142E+03
MD| Potential energy [hartree] -0.491157894189E+04 -0.491162146640E+04
MD| Kinetic energy [hartree] 0.326818499723E+00 0.370368628479E+00
MD| Temperature [K] 870.894487 986.945344
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 64.3 0.02665533 -4911.5751088211 -4.91E+03
2 Broy./Diag. 0.40E+00 69.7 0.07831832 -4911.6470894770 -7.20E-02
3 Broy./Diag. 0.40E+00 70.5 0.08180417 -4911.2114767832 4.36E-01
4 Broy./Diag. 0.40E+00 73.1 0.02606661 -4911.6662076583 -4.55E-01
5 Broy./Diag. 0.40E+00 71.3 0.00990991 -4911.5533465577 1.13E-01
6 Broy./Diag. 0.40E+00 71.8 0.00423262 -4911.5840750525 -3.07E-02
7 Broy./Diag. 0.40E+00 71.4 0.00359925 -4911.5684707576 1.56E-02
8 Broy./Diag. 0.40E+00 72.4 0.00251124 -4911.5869296928 -1.85E-02
9 Broy./Diag. 0.40E+00 73.5 0.00140330 -4911.5797342492 7.20E-03
10 Broy./Diag. 0.40E+00 72.4 0.00112864 -4911.5699030563 9.83E-03
11 Broy./Diag. 0.40E+00 71.8 0.00062911 -4911.5777059936 -7.80E-03
12 Broy./Diag. 0.40E+00 72.3 0.00032430 -4911.5767296133 9.76E-04
13 Broy./Diag. 0.40E+00 67.3 0.00024606 -4911.5776419461 -9.12E-04
14 Broy./Diag. 0.40E+00 71.7 0.00028424 -4911.5763465031 1.30E-03
15 Broy./Diag. 0.40E+00 72.9 0.00020679 -4911.5771615251 -8.15E-04
16 Broy./Diag. 0.40E+00 71.9 0.00026731 -4911.5775000214 -3.38E-04
17 Broy./Diag. 0.40E+00 71.7 0.00022016 -4911.5759414495 1.56E-03
18 Broy./Diag. 0.40E+00 72.3 0.00015100 -4911.5771409876 -1.20E-03
19 Broy./Diag. 0.40E+00 71.5 0.00010794 -4911.5769385767 2.02E-04
20 Broy./Diag. 0.40E+00 72.0 0.00008860 -4911.5774786745 -5.40E-04
21 Broy./Diag. 0.40E+00 70.7 0.00008239 -4911.5771269316 3.52E-04
22 Broy./Diag. 0.40E+00 69.1 0.00005767 -4911.5770189877 1.08E-04
23 Broy./Diag. 0.40E+00 72.8 0.00006014 -4911.5773450396 -3.26E-04
24 Broy./Diag. 0.40E+00 65.1 0.00005707 -4911.5770395865 3.05E-04
25 Broy./Diag. 0.40E+00 68.4 0.00003418 -4911.5772077440 -1.68E-04
26 Broy./Diag. 0.40E+00 72.0 0.00002839 -4911.5770630868 1.45E-04
27 Broy./Diag. 0.40E+00 72.2 0.00003760 -4911.5772347929 -1.72E-04
28 Broy./Diag. 0.40E+00 72.5 0.00003424 -4911.5772648864 -3.01E-05
29 Broy./Diag. 0.40E+00 72.2 0.00002372 -4911.5771261643 1.39E-04
30 Broy./Diag. 0.40E+00 70.7 0.00002484 -4911.5772691373 -1.43E-04
31 Broy./Diag. 0.40E+00 71.1 0.00001293 -4911.5771916807 7.75E-05
32 Broy./Diag. 0.40E+00 72.1 0.00001105 -4911.5772507986 -5.91E-05
33 Broy./Diag. 0.40E+00 72.1 0.00001342 -4911.5772000415 5.08E-05
34 Broy./Diag. 0.40E+00 72.2 0.00001396 -4911.5771985478 1.49E-06
35 Broy./Diag. 0.40E+00 73.6 0.00001114 -4911.5772497851 -5.12E-05
36 Broy./Diag. 0.40E+00 71.5 0.00001382 -4911.5771891896 6.06E-05
37 Broy./Diag. 0.40E+00 71.9 0.00000760 -4911.5772388780 -4.97E-05
38 Broy./Diag. 0.40E+00 70.2 0.00000720 -4911.5772124218 2.65E-05
39 Broy./Diag. 0.40E+00 70.9 0.00000606 -4911.5772412865 -2.89E-05
40 Broy./Diag. 0.40E+00 72.0 0.00000751 -4911.5772352817 6.00E-06
41 Broy./Diag. 0.40E+00 71.9 0.00000554 -4911.5772091549 2.61E-05
42 Broy./Diag. 0.40E+00 71.7 0.00000589 -4911.5772409124 -3.18E-05
43 Broy./Diag. 0.40E+00 72.2 0.00000360 -4911.5772200862 2.08E-05
44 Broy./Diag. 0.40E+00 71.7 0.00000333 -4911.5772333598 -1.33E-05
45 Broy./Diag. 0.40E+00 71.8 0.00000272 -4911.5772221810 1.12E-05
46 Broy./Diag. 0.40E+00 72.8 0.00000322 -4911.5772278530 -5.67E-06
47 Broy./Diag. 0.40E+00 71.4 0.00000293 -4911.5772374838 -9.63E-06
48 Broy./Diag. 0.40E+00 72.1 0.00000281 -4911.5772218303 1.57E-05
49 Broy./Diag. 0.40E+00 49.7 0.00000171 -4911.5772329730 -1.11E-05
50 Broy./Diag. 0.40E+00 68.5 0.00000158 -4911.5772275108 5.46E-06
51 Broy./Diag. 0.40E+00 72.1 0.00000132 -4911.5772327206 -5.21E-06
52 Broy./Diag. 0.40E+00 72.4 0.00000152 -4911.5772297683 2.95E-06
53 Broy./Diag. 0.40E+00 71.9 0.00000148 -4911.5772262377 3.53E-06
54 Broy./Diag. 0.40E+00 72.0 0.00000146 -4911.5772340319 -7.79E-06
55 Broy./Diag. 0.40E+00 71.0 0.00000104 -4911.5772281328 5.90E-06
56 Broy./Diag. 0.40E+00 70.2 0.00000076 -4911.5772314904 -3.36E-06
*** SCF run converged in 56 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008214747444
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.07121728104903
Hartree energy: 1781.23694298392093
Exchange-correlation energy: -779.56214084029193
Electronic entropic energy: -0.23291054922341
Fermi energy: 0.08817027855481
Total energy: -4911.57723149037065
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.577230124978996
MD| ***************************************************************************
MD| Step number 303
MD| Time [fs] 606.000000
MD| Conserved quantity [hartree] -0.491124096617E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 3999.165590 519.378860
MD| Energy drift per atom [K] 0.163131849927E+03 0.142194288815E+03
MD| Potential energy [hartree] -0.491157723012E+04 -0.491162132040E+04
MD| Kinetic energy [hartree] 0.336263956554E+00 0.370256071806E+00
MD| Temperature [K] 896.064409 986.645407
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 70.1 0.02539957 -4911.5729660306 -4.91E+03
2 Broy./Diag. 0.40E+00 72.2 0.07414061 -4911.6437616634 -7.08E-02
3 Broy./Diag. 0.40E+00 73.9 0.07762791 -4911.2190190466 4.25E-01
4 Broy./Diag. 0.40E+00 72.5 0.02516124 -4911.6682431551 -4.49E-01
5 Broy./Diag. 0.40E+00 55.4 0.01138046 -4911.5546386476 1.14E-01
6 Broy./Diag. 0.40E+00 62.5 0.00522392 -4911.5810171966 -2.64E-02
7 Broy./Diag. 0.40E+00 71.6 0.00376429 -4911.5667854145 1.42E-02
8 Broy./Diag. 0.40E+00 72.5 0.00214023 -4911.5822324571 -1.54E-02
9 Broy./Diag. 0.40E+00 72.5 0.00132621 -4911.5780115546 4.22E-03
10 Broy./Diag. 0.40E+00 73.0 0.00107791 -4911.5674714810 1.05E-02
11 Broy./Diag. 0.40E+00 73.2 0.00064195 -4911.5754431716 -7.97E-03
12 Broy./Diag. 0.40E+00 73.2 0.00037929 -4911.5747127515 7.30E-04
13 Broy./Diag. 0.40E+00 73.5 0.00024952 -4911.5755060479 -7.93E-04
14 Broy./Diag. 0.40E+00 73.1 0.00023513 -4911.5743477149 1.16E-03
15 Broy./Diag. 0.40E+00 74.5 0.00019265 -4911.5748378861 -4.90E-04
16 Broy./Diag. 0.40E+00 71.7 0.00023272 -4911.5753952120 -5.57E-04
17 Broy./Diag. 0.40E+00 73.7 0.00022645 -4911.5738811183 1.51E-03
18 Broy./Diag. 0.40E+00 43.9 0.00015954 -4911.5749486560 -1.07E-03
19 Broy./Diag. 0.40E+00 70.0 0.00009985 -4911.5748488877 9.98E-05
20 Broy./Diag. 0.40E+00 72.1 0.00008508 -4911.5753247939 -4.76E-04
21 Broy./Diag. 0.40E+00 71.9 0.00007891 -4911.5750448997 2.80E-04
22 Broy./Diag. 0.40E+00 71.8 0.00005531 -4911.5748501010 1.95E-04
23 Broy./Diag. 0.40E+00 52.5 0.00006084 -4911.5752171758 -3.67E-04
24 Broy./Diag. 0.40E+00 69.3 0.00005860 -4911.5749393886 2.78E-04
25 Broy./Diag. 0.40E+00 71.5 0.00003631 -4911.5750582529 -1.19E-04
26 Broy./Diag. 0.40E+00 72.0 0.00002852 -4911.5749420262 1.16E-04
27 Broy./Diag. 0.40E+00 71.8 0.00003592 -4911.5750835309 -1.42E-04
28 Broy./Diag. 0.40E+00 72.0 0.00003225 -4911.5751518446 -6.83E-05
29 Broy./Diag. 0.40E+00 73.0 0.00002610 -4911.5749861131 1.66E-04
30 Broy./Diag. 0.40E+00 71.5 0.00002739 -4911.5751280363 -1.42E-04
31 Broy./Diag. 0.40E+00 72.0 0.00001655 -4911.5750632004 6.48E-05
32 Broy./Diag. 0.40E+00 71.8 0.00001102 -4911.5751167483 -5.35E-05
33 Broy./Diag. 0.40E+00 63.4 0.00001294 -4911.5750703516 4.64E-05
34 Broy./Diag. 0.40E+00 70.6 0.00001273 -4911.5750552687 1.51E-05
35 Broy./Diag. 0.40E+00 72.5 0.00001023 -4911.5751168711 -6.16E-05
36 Broy./Diag. 0.40E+00 72.1 0.00001394 -4911.5750591523 5.77E-05
37 Broy./Diag. 0.40E+00 72.0 0.00000889 -4911.5750994376 -4.03E-05
38 Broy./Diag. 0.40E+00 72.5 0.00000674 -4911.5750775136 2.19E-05
39 Broy./Diag. 0.40E+00 72.6 0.00000631 -4911.5751021879 -2.47E-05
40 Broy./Diag. 0.40E+00 72.7 0.00000727 -4911.5751021436 4.43E-08
41 Broy./Diag. 0.40E+00 71.3 0.00000526 -4911.5750693481 3.28E-05
42 Broy./Diag. 0.40E+00 70.1 0.00000614 -4911.5751031709 -3.38E-05
43 Broy./Diag. 0.40E+00 72.8 0.00000416 -4911.5750850411 1.81E-05
44 Broy./Diag. 0.40E+00 63.3 0.00000289 -4911.5750959714 -1.09E-05
45 Broy./Diag. 0.40E+00 69.0 0.00000267 -4911.5750868753 9.10E-06
46 Broy./Diag. 0.40E+00 71.9 0.00000309 -4911.5750896348 -2.76E-06
47 Broy./Diag. 0.40E+00 71.0 0.00000277 -4911.5751020500 -1.24E-05
48 Broy./Diag. 0.40E+00 71.8 0.00000310 -4911.5750851228 1.69E-05
49 Broy./Diag. 0.40E+00 71.2 0.00000211 -4911.5750955533 -1.04E-05
50 Broy./Diag. 0.40E+00 61.2 0.00000151 -4911.5750906828 4.87E-06
51 Broy./Diag. 0.40E+00 70.8 0.00000145 -4911.5750952773 -4.59E-06
52 Broy./Diag. 0.40E+00 71.8 0.00000146 -4911.5750935127 1.76E-06
53 Broy./Diag. 0.40E+00 71.5 0.00000135 -4911.5750886004 4.91E-06
54 Broy./Diag. 0.40E+00 73.5 0.00000149 -4911.5750968479 -8.25E-06
55 Broy./Diag. 0.40E+00 55.9 0.00000114 -4911.5750915421 5.31E-06
56 Broy./Diag. 0.40E+00 71.2 0.00000068 -4911.5750941627 -2.62E-06
*** SCF run converged in 56 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008218746392
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.05531574558427
Hartree energy: 1781.24739289318086
Exchange-correlation energy: -779.55441970024458
Electronic entropic energy: -0.23304277783468
Fermi energy: 0.08816510764619
Total energy: -4911.57509416272478
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.575092814837262
MD| ***************************************************************************
MD| Step number 304
MD| Time [fs] 608.000000
MD| Conserved quantity [hartree] -0.491123428007E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 3958.000789 530.690116
MD| Energy drift per atom [K] 0.177021981216E+03 0.142308853593E+03
MD| Potential energy [hartree] -0.491157509281E+04 -0.491162116834E+04
MD| Kinetic energy [hartree] 0.340812743507E+00 0.370159218752E+00
MD| Temperature [K] 908.185857 986.387316
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 67.3 0.02281414 -4911.5706488643 -4.91E+03
2 Broy./Diag. 0.40E+00 70.8 0.06773338 -4911.6180678229 -4.74E-02
3 Broy./Diag. 0.40E+00 70.7 0.06923059 -4911.2732921751 3.45E-01
4 Broy./Diag. 0.40E+00 71.8 0.02489390 -4911.6581224479 -3.85E-01
5 Broy./Diag. 0.40E+00 72.3 0.01190957 -4911.5500997576 1.08E-01
6 Broy./Diag. 0.40E+00 71.8 0.00536849 -4911.5796288033 -2.95E-02
7 Broy./Diag. 0.40E+00 72.1 0.00315501 -4911.5664859563 1.31E-02
8 Broy./Diag. 0.40E+00 71.9 0.00173661 -4911.5765340387 -1.00E-02
9 Broy./Diag. 0.40E+00 71.6 0.00117284 -4911.5748084972 1.73E-03
10 Broy./Diag. 0.40E+00 72.6 0.00092374 -4911.5660792998 8.73E-03
11 Broy./Diag. 0.40E+00 71.0 0.00059200 -4911.5727469522 -6.67E-03
12 Broy./Diag. 0.40E+00 72.7 0.00037834 -4911.5720257891 7.21E-04
13 Broy./Diag. 0.40E+00 59.0 0.00022732 -4911.5727841086 -7.58E-04
14 Broy./Diag. 0.40E+00 67.9 0.00019442 -4911.5719034217 8.81E-04
15 Broy./Diag. 0.40E+00 71.7 0.00015850 -4911.5721548068 -2.51E-04
16 Broy./Diag. 0.40E+00 72.2 0.00017952 -4911.5727143743 -5.60E-04
17 Broy./Diag. 0.40E+00 71.9 0.00019566 -4911.5715411539 1.17E-03
18 Broy./Diag. 0.40E+00 72.4 0.00014302 -4911.5723961192 -8.55E-04
19 Broy./Diag. 0.40E+00 70.6 0.00008870 -4911.5723310672 6.51E-05
20 Broy./Diag. 0.40E+00 70.8 0.00006605 -4911.5726889388 -3.58E-04
21 Broy./Diag. 0.40E+00 71.6 0.00006457 -4911.5725150564 1.74E-04
22 Broy./Diag. 0.40E+00 72.3 0.00004639 -4911.5723133505 2.02E-04
23 Broy./Diag. 0.40E+00 72.8 0.00005258 -4911.5726433342 -3.30E-04
24 Broy./Diag. 0.40E+00 74.4 0.00005273 -4911.5724240915 2.19E-04
25 Broy./Diag. 0.40E+00 72.7 0.00003305 -4911.5725125812 -8.85E-05
26 Broy./Diag. 0.40E+00 73.4 0.00002127 -4911.5724278302 8.48E-05
27 Broy./Diag. 0.40E+00 72.4 0.00002807 -4911.5725344978 -1.07E-04
28 Broy./Diag. 0.40E+00 71.7 0.00002583 -4911.5726103470 -7.58E-05
29 Broy./Diag. 0.40E+00 72.1 0.00002234 -4911.5724681443 1.42E-04
30 Broy./Diag. 0.40E+00 72.8 0.00002361 -4911.5725796306 -1.11E-04
31 Broy./Diag. 0.40E+00 73.0 0.00001486 -4911.5725348446 4.48E-05
32 Broy./Diag. 0.40E+00 71.9 0.00000857 -4911.5725778297 -4.30E-05
33 Broy./Diag. 0.40E+00 72.9 0.00001005 -4911.5725440315 3.38E-05
34 Broy./Diag. 0.40E+00 72.4 0.00001018 -4911.5725271028 1.69E-05
35 Broy./Diag. 0.40E+00 71.5 0.00000878 -4911.5725834031 -5.63E-05
36 Broy./Diag. 0.40E+00 69.7 0.00001182 -4911.5725395608 4.38E-05
37 Broy./Diag. 0.40E+00 72.1 0.00000792 -4911.5725693388 -2.98E-05
38 Broy./Diag. 0.40E+00 59.7 0.00000527 -4911.5725533524 1.60E-05
39 Broy./Diag. 0.40E+00 68.9 0.00000495 -4911.5725712476 -1.79E-05
40 Broy./Diag. 0.40E+00 70.4 0.00000575 -4911.5725766987 -5.45E-06
41 Broy./Diag. 0.40E+00 71.2 0.00000403 -4911.5725470655 2.96E-05
42 Broy./Diag. 0.40E+00 70.9 0.00000513 -4911.5725749224 -2.79E-05
43 Broy./Diag. 0.40E+00 71.3 0.00000360 -4911.5725625793 1.23E-05
44 Broy./Diag. 0.40E+00 71.3 0.00000225 -4911.5725713645 -8.79E-06
45 Broy./Diag. 0.40E+00 70.8 0.00000208 -4911.5725652367 6.13E-06
46 Broy./Diag. 0.40E+00 71.3 0.00000240 -4911.5725661194 -8.83E-07
47 Broy./Diag. 0.40E+00 71.9 0.00000208 -4911.5725777374 -1.16E-05
48 Broy./Diag. 0.40E+00 71.4 0.00000259 -4911.5725646957 1.30E-05
49 Broy./Diag. 0.40E+00 73.5 0.00000184 -4911.5725724009 -7.71E-06
50 Broy./Diag. 0.40E+00 71.3 0.00000118 -4911.5725688348 3.57E-06
51 Broy./Diag. 0.40E+00 71.8 0.00000114 -4911.5725723409 -3.51E-06
52 Broy./Diag. 0.40E+00 71.3 0.00000112 -4911.5725719860 3.55E-07
53 Broy./Diag. 0.40E+00 70.1 0.00000101 -4911.5725676583 4.33E-06
54 Broy./Diag. 0.40E+00 71.6 0.00000122 -4911.5725742683 -6.61E-06
55 Broy./Diag. 0.40E+00 72.2 0.00000098 -4911.5725705709 3.70E-06
*** SCF run converged in 55 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008224527809
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.03811177156877
Hartree energy: 1781.25892863166837
Exchange-correlation energy: -779.54612178213824
Electronic entropic energy: -0.23314893006865
Fermi energy: 0.08815672603685
Total energy: -4911.57257057086008
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.572572659059915
MD| ***************************************************************************
MD| Step number 305
MD| Time [fs] 610.000000
MD| Conserved quantity [hartree] -0.491124903661E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 3948.936833 541.897483
MD| Energy drift per atom [K] 0.146365799447E+03 0.142322155054E+03
MD| Potential energy [hartree] -0.491157257266E+04 -0.491162100901E+04
MD| Kinetic energy [hartree] 0.323536052777E+00 0.370006355913E+00
MD| Temperature [K] 862.147537 985.979973
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 69.7 0.01840356 -4911.5688646501 -4.91E+03
2 Broy./Diag. 0.40E+00 71.7 0.05163718 -4911.5701394243 -1.27E-03
3 Broy./Diag. 0.40E+00 70.2 0.05335224 -4911.3916910523 1.78E-01
4 Broy./Diag. 0.40E+00 60.8 0.02179836 -4911.6368449067 -2.45E-01
5 Broy./Diag. 0.40E+00 64.4 0.01117979 -4911.5401335021 9.67E-02
6 Broy./Diag. 0.40E+00 70.6 0.00503945 -4911.5816962897 -4.16E-02
7 Broy./Diag. 0.40E+00 70.8 0.00237037 -4911.5661307553 1.56E-02
8 Broy./Diag. 0.40E+00 66.5 0.00144861 -4911.5707963099 -4.67E-03
9 Broy./Diag. 0.40E+00 67.7 0.00109200 -4911.5715987160 -8.02E-04
10 Broy./Diag. 0.40E+00 71.6 0.00078291 -4911.5659176817 5.68E-03
11 Broy./Diag. 0.40E+00 71.5 0.00057635 -4911.5704316911 -4.51E-03
12 Broy./Diag. 0.40E+00 70.8 0.00035584 -4911.5692867096 1.14E-03
13 Broy./Diag. 0.40E+00 71.9 0.00020283 -4911.5703984799 -1.11E-03
14 Broy./Diag. 0.40E+00 71.3 0.00016110 -4911.5696743916 7.24E-04
15 Broy./Diag. 0.40E+00 70.8 0.00015614 -4911.5697597927 -8.54E-05
16 Broy./Diag. 0.40E+00 70.9 0.00016131 -4911.5704315975 -6.72E-04
17 Broy./Diag. 0.40E+00 71.4 0.00018619 -4911.5695726156 8.59E-04
18 Broy./Diag. 0.40E+00 72.6 0.00014455 -4911.5702540287 -6.81E-04
19 Broy./Diag. 0.40E+00 72.8 0.00008070 -4911.5701059676 1.48E-04
20 Broy./Diag. 0.40E+00 72.3 0.00005614 -4911.5704817426 -3.76E-04
21 Broy./Diag. 0.40E+00 72.1 0.00006515 -4911.5704215215 6.02E-05
22 Broy./Diag. 0.40E+00 71.4 0.00004758 -4911.5701904283 2.31E-04
23 Broy./Diag. 0.40E+00 70.0 0.00005136 -4911.5705012127 -3.11E-04
24 Broy./Diag. 0.40E+00 72.2 0.00005098 -4911.5703384937 1.63E-04
25 Broy./Diag. 0.40E+00 71.6 0.00003263 -4911.5704455597 -1.07E-04
26 Broy./Diag. 0.40E+00 71.8 0.00001761 -4911.5703309601 1.15E-04
27 Broy./Diag. 0.40E+00 70.5 0.00002982 -4911.5704464442 -1.15E-04
28 Broy./Diag. 0.40E+00 70.8 0.00002928 -4911.5705496489 -1.03E-04
29 Broy./Diag. 0.40E+00 71.1 0.00002501 -4911.5704147219 1.35E-04
30 Broy./Diag. 0.40E+00 71.1 0.00002511 -4911.5705156697 -1.01E-04
31 Broy./Diag. 0.40E+00 71.4 0.00001492 -4911.5704710581 4.46E-05
32 Broy./Diag. 0.40E+00 70.9 0.00000836 -4911.5705357599 -6.47E-05
33 Broy./Diag. 0.40E+00 73.8 0.00001018 -4911.5705022915 3.35E-05
34 Broy./Diag. 0.40E+00 61.3 0.00001047 -4911.5704769874 2.53E-05
35 Broy./Diag. 0.40E+00 70.1 0.00000873 -4911.5705356793 -5.87E-05
36 Broy./Diag. 0.40E+00 72.6 0.00001185 -4911.5705066844 2.90E-05
37 Broy./Diag. 0.40E+00 71.6 0.00000800 -4911.5705357900 -2.91E-05
38 Broy./Diag. 0.40E+00 72.6 0.00000526 -4911.5705148530 2.09E-05
39 Broy./Diag. 0.40E+00 72.6 0.00000503 -4911.5705354251 -2.06E-05
40 Broy./Diag. 0.40E+00 69.7 0.00000623 -4911.5705534615 -1.80E-05
41 Broy./Diag. 0.40E+00 71.6 0.00000427 -4911.5705212050 3.23E-05
42 Broy./Diag. 0.40E+00 71.5 0.00000519 -4911.5705442520 -2.30E-05
43 Broy./Diag. 0.40E+00 71.5 0.00000341 -4911.5705353440 8.91E-06
44 Broy./Diag. 0.40E+00 73.1 0.00000234 -4911.5705488190 -1.35E-05
45 Broy./Diag. 0.40E+00 72.1 0.00000201 -4911.5705416787 7.14E-06
46 Broy./Diag. 0.40E+00 72.0 0.00000270 -4911.5705411840 4.95E-07
47 Broy./Diag. 0.40E+00 71.9 0.00000202 -4911.5705556613 -1.45E-05
48 Broy./Diag. 0.40E+00 69.5 0.00000281 -4911.5705459701 9.69E-06
49 Broy./Diag. 0.40E+00 71.3 0.00000196 -4911.5705530694 -7.10E-06
50 Broy./Diag. 0.40E+00 72.8 0.00000122 -4911.5705474159 5.65E-06
51 Broy./Diag. 0.40E+00 73.0 0.00000100 -4911.5705526599 -5.24E-06
*** SCF run converged in 51 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008228513239
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.01356912629035
Hartree energy: 1781.27487426389916
Exchange-correlation energy: -779.53547165292366
Electronic entropic energy: -0.23318418041334
Fermi energy: 0.08813674192419
Total energy: -4911.57055265994768
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.570558083683864
MD| ***************************************************************************
MD| Step number 306
MD| Time [fs] 612.000000
MD| Conserved quantity [hartree] -0.491125245136E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 3657.691284 552.079815
MD| Energy drift per atom [K] 0.139271766441E+03 0.142312186464E+03
MD| Potential energy [hartree] -0.491157055808E+04 -0.491162084414E+04
MD| Kinetic energy [hartree] 0.318106722530E+00 0.369836749268E+00
MD| Temperature [K] 847.679648 985.528011
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 67.5 0.01587654 -4911.5678433494 -4.91E+03
2 Broy./Diag. 0.40E+00 41.8 0.04022822 -4911.5241118048 4.37E-02
3 Broy./Diag. 0.40E+00 69.3 0.04441518 -4911.5371979134 -1.31E-02
4 Broy./Diag. 0.40E+00 71.6 0.01596909 -4911.6021985688 -6.50E-02
5 Broy./Diag. 0.40E+00 70.2 0.01116848 -4911.5339811849 6.82E-02
6 Broy./Diag. 0.40E+00 70.7 0.00656951 -4911.5919743052 -5.80E-02
7 Broy./Diag. 0.40E+00 74.5 0.00245309 -4911.5677812520 2.42E-02
8 Broy./Diag. 0.40E+00 66.9 0.00109283 -4911.5665961894 1.19E-03
9 Broy./Diag. 0.40E+00 70.8 0.00097442 -4911.5690481492 -2.45E-03
10 Broy./Diag. 0.40E+00 72.5 0.00072844 -4911.5674757240 1.57E-03
11 Broy./Diag. 0.40E+00 72.5 0.00040754 -4911.5693743646 -1.90E-03
12 Broy./Diag. 0.40E+00 72.5 0.00040424 -4911.5678276833 1.55E-03
13 Broy./Diag. 0.40E+00 71.6 0.00024125 -4911.5693233920 -1.50E-03
14 Broy./Diag. 0.40E+00 71.3 0.00011014 -4911.5686366972 6.87E-04
15 Broy./Diag. 0.40E+00 71.4 0.00015080 -4911.5687854740 -1.49E-04
16 Broy./Diag. 0.40E+00 72.0 0.00016282 -4911.5692061278 -4.21E-04
17 Broy./Diag. 0.40E+00 72.7 0.00011299 -4911.5687186326 4.87E-04
18 Broy./Diag. 0.40E+00 73.2 0.00014333 -4911.5692457928 -5.27E-04
19 Broy./Diag. 0.40E+00 66.3 0.00010155 -4911.5689902574 2.56E-04
20 Broy./Diag. 0.40E+00 70.5 0.00005090 -4911.5693669352 -3.77E-04
21 Broy./Diag. 0.40E+00 71.7 0.00005736 -4911.5692703470 9.66E-05
22 Broy./Diag. 0.40E+00 70.6 0.00005825 -4911.5691715546 9.88E-05
23 Broy./Diag. 0.40E+00 71.4 0.00003639 -4911.5694205858 -2.49E-04
24 Broy./Diag. 0.40E+00 72.2 0.00005150 -4911.5692756417 1.45E-04
25 Broy./Diag. 0.40E+00 71.9 0.00004211 -4911.5694010929 -1.25E-04
26 Broy./Diag. 0.40E+00 73.0 0.00002217 -4911.5692405618 1.61E-04
27 Broy./Diag. 0.40E+00 71.6 0.00002579 -4911.5693843683 -1.44E-04
28 Broy./Diag. 0.40E+00 71.5 0.00002963 -4911.5694406259 -5.63E-05
29 Broy./Diag. 0.40E+00 72.8 0.00001811 -4911.5693510067 8.96E-05
30 Broy./Diag. 0.40E+00 72.2 0.00002547 -4911.5694364225 -8.54E-05
31 Broy./Diag. 0.40E+00 70.2 0.00002068 -4911.5693909154 4.55E-05
32 Broy./Diag. 0.40E+00 70.3 0.00001138 -4911.5694864965 -9.56E-05
33 Broy./Diag. 0.40E+00 57.5 0.00001030 -4911.5694254671 6.10E-05
34 Broy./Diag. 0.40E+00 68.1 0.00001236 -4911.5694101930 1.53E-05
35 Broy./Diag. 0.40E+00 70.2 0.00000780 -4911.5694648665 -5.47E-05
36 Broy./Diag. 0.40E+00 71.4 0.00001187 -4911.5694447014 2.02E-05
37 Broy./Diag. 0.40E+00 71.5 0.00001005 -4911.5694701586 -2.55E-05
38 Broy./Diag. 0.40E+00 71.6 0.00000602 -4911.5694398596 3.03E-05
39 Broy./Diag. 0.40E+00 70.1 0.00000486 -4911.5694753301 -3.55E-05
40 Broy./Diag. 0.40E+00 69.2 0.00000710 -4911.5694903209 -1.50E-05
41 Broy./Diag. 0.40E+00 70.5 0.00000472 -4911.5694612228 2.91E-05
42 Broy./Diag. 0.40E+00 71.4 0.00000556 -4911.5694781730 -1.70E-05
43 Broy./Diag. 0.40E+00 71.8 0.00000474 -4911.5694699622 8.21E-06
44 Broy./Diag. 0.40E+00 71.2 0.00000281 -4911.5694904379 -2.05E-05
45 Broy./Diag. 0.40E+00 70.3 0.00000215 -4911.5694760551 1.44E-05
46 Broy./Diag. 0.40E+00 71.2 0.00000314 -4911.5694769663 -9.11E-07
47 Broy./Diag. 0.40E+00 71.8 0.00000252 -4911.5694915931 -1.46E-05
48 Broy./Diag. 0.40E+00 70.3 0.00000281 -4911.5694858559 5.74E-06
49 Broy./Diag. 0.40E+00 71.0 0.00000276 -4911.5694921381 -6.28E-06
50 Broy./Diag. 0.40E+00 69.8 0.00000159 -4911.5694818326 1.03E-05
51 Broy./Diag. 0.40E+00 71.5 0.00000127 -4911.5694917767 -9.94E-06
52 Broy./Diag. 0.40E+00 71.9 0.00000151 -4911.5694931696 -1.39E-06
53 Broy./Diag. 0.40E+00 71.9 0.00000130 -4911.5694873013 5.87E-06
54 Broy./Diag. 0.40E+00 72.2 0.00000113 -4911.5694916464 -4.35E-06
55 Broy./Diag. 0.40E+00 70.7 0.00000131 -4911.5694906790 9.67E-07
56 Broy./Diag. 0.40E+00 51.3 0.00000082 -4911.5694959896 -5.31E-06
*** SCF run converged in 56 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008230068648
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.98395703002825
Hartree energy: 1781.29384797354260
Exchange-correlation energy: -779.52380718427344
Electronic entropic energy: -0.23315358482798
Fermi energy: 0.08811282811822
Total energy: -4911.56949598956089
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.569497440617852
MD| ***************************************************************************
MD| Step number 307
MD| Time [fs] 614.000000
MD| Conserved quantity [hartree] -0.491125587099E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 3952.228917 563.155220
MD| Energy drift per atom [K] 0.132167604859E+03 0.142279142224E+03
MD| Potential energy [hartree] -0.491156949744E+04 -0.491162067688E+04
MD| Kinetic energy [hartree] 0.313626449144E+00 0.369653653828E+00
MD| Temperature [K] 835.740773 985.040105
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 66.8 0.01503461 -4911.5669270729 -4.91E+03
2 Broy./Diag. 0.40E+00 73.9 0.03707890 -4911.5127301294 5.42E-02
3 Broy./Diag. 0.40E+00 68.5 0.04097996 -4911.6017288344 -8.90E-02
4 Broy./Diag. 0.40E+00 71.6 0.01532654 -4911.5715834236 3.01E-02
5 Broy./Diag. 0.40E+00 72.3 0.00808340 -4911.5472312020 2.44E-02
6 Broy./Diag. 0.40E+00 72.0 0.00722704 -4911.5996972688 -5.25E-02
7 Broy./Diag. 0.40E+00 68.5 0.00328611 -4911.5654390993 3.43E-02
8 Broy./Diag. 0.40E+00 66.9 0.00138821 -4911.5666568701 -1.22E-03
9 Broy./Diag. 0.40E+00 71.7 0.00066829 -4911.5675612568 -9.04E-04
10 Broy./Diag. 0.40E+00 72.0 0.00060020 -4911.5683768112 -8.16E-04
11 Broy./Diag. 0.40E+00 72.2 0.00022931 -4911.5683656262 1.12E-05
12 Broy./Diag. 0.40E+00 72.4 0.00032026 -4911.5673241382 1.04E-03
13 Broy./Diag. 0.40E+00 73.5 0.00027248 -4911.5688436002 -1.52E-03
14 Broy./Diag. 0.40E+00 72.0 0.00013141 -4911.5679389620 9.05E-04
15 Broy./Diag. 0.40E+00 71.3 0.00008527 -4911.5682775861 -3.39E-04
16 Broy./Diag. 0.40E+00 72.3 0.00011647 -4911.5681841219 9.35E-05
17 Broy./Diag. 0.40E+00 70.0 0.00010118 -4911.5681857190 -1.60E-06
18 Broy./Diag. 0.40E+00 72.0 0.00006063 -4911.5685408976 -3.55E-04
19 Broy./Diag. 0.40E+00 72.1 0.00010328 -4911.5682818654 2.59E-04
20 Broy./Diag. 0.40E+00 71.3 0.00007403 -4911.5685610119 -2.79E-04
21 Broy./Diag. 0.40E+00 72.2 0.00002946 -4911.5683709372 1.90E-04
22 Broy./Diag. 0.40E+00 71.2 0.00003972 -4911.5685153300 -1.44E-04
23 Broy./Diag. 0.40E+00 71.7 0.00003893 -4911.5685512532 -3.59E-05
24 Broy./Diag. 0.40E+00 72.2 0.00002006 -4911.5684292642 1.22E-04
25 Broy./Diag. 0.40E+00 70.4 0.00002587 -4911.5685183999 -8.91E-05
26 Broy./Diag. 0.40E+00 69.7 0.00002218 -4911.5684848164 3.36E-05
27 Broy./Diag. 0.40E+00 73.7 0.00001247 -4911.5685547165 -6.99E-05
28 Broy./Diag. 0.40E+00 42.9 0.00001128 -4911.5684914581 6.33E-05
29 Broy./Diag. 0.40E+00 67.1 0.00001593 -4911.5685017164 -1.03E-05
30 Broy./Diag. 0.40E+00 72.3 0.00000846 -4911.5685616232 -5.99E-05
31 Broy./Diag. 0.40E+00 71.7 0.00001340 -4911.5685270035 3.46E-05
32 Broy./Diag. 0.40E+00 71.8 0.00001112 -4911.5685460128 -1.90E-05
33 Broy./Diag. 0.40E+00 71.9 0.00000601 -4911.5685079538 3.81E-05
34 Broy./Diag. 0.40E+00 70.0 0.00000456 -4911.5685478734 -3.99E-05
35 Broy./Diag. 0.40E+00 70.0 0.00000620 -4911.5685494022 -1.53E-06
36 Broy./Diag. 0.40E+00 71.1 0.00000367 -4911.5685291958 2.02E-05
37 Broy./Diag. 0.40E+00 71.3 0.00000536 -4911.5685453684 -1.62E-05
38 Broy./Diag. 0.40E+00 71.8 0.00000560 -4911.5685425301 2.84E-06
39 Broy./Diag. 0.40E+00 69.2 0.00000362 -4911.5685651409 -2.26E-05
40 Broy./Diag. 0.40E+00 70.3 0.00000237 -4911.5685440507 2.11E-05
41 Broy./Diag. 0.40E+00 70.4 0.00000371 -4911.5685444013 -3.51E-07
42 Broy./Diag. 0.40E+00 70.1 0.00000228 -4911.5685594953 -1.51E-05
43 Broy./Diag. 0.40E+00 69.0 0.00000296 -4911.5685539094 5.59E-06
44 Broy./Diag. 0.40E+00 71.7 0.00000261 -4911.5685561117 -2.20E-06
45 Broy./Diag. 0.40E+00 70.3 0.00000153 -4911.5685484658 7.65E-06
46 Broy./Diag. 0.40E+00 71.7 0.00000101 -4911.5685592517 -1.08E-05
47 Broy./Diag. 0.40E+00 71.7 0.00000171 -4911.5685604229 -1.17E-06
48 Broy./Diag. 0.40E+00 71.5 0.00000124 -4911.5685544974 5.93E-06
49 Broy./Diag. 0.40E+00 70.6 0.00000147 -4911.5685582206 -3.72E-06
50 Broy./Diag. 0.40E+00 71.7 0.00000153 -4911.5685576437 5.77E-07
51 Broy./Diag. 0.40E+00 69.8 0.00000092 -4911.5685631710 -5.53E-06
*** SCF run converged in 51 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008230281372
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.95385328776320
Hartree energy: 1781.31320052578985
Exchange-correlation energy: -779.51216992332104
Electronic entropic energy: -0.23310683427839
Fermi energy: 0.08808952857987
Total energy: -4911.56856317103575
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.568563038478715
MD| ***************************************************************************
MD| Step number 308
MD| Time [fs] 616.000000
MD| Conserved quantity [hartree] -0.491125150384E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 3629.191778 573.109884
MD| Energy drift per atom [K] 0.141240202326E+03 0.142275769043E+03
MD| Potential energy [hartree] -0.491156856304E+04 -0.491162050768E+04
MD| Kinetic energy [hartree] 0.317059195616E+00 0.369482892600E+00
MD| Temperature [K] 844.888235 984.585066
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 70.5 0.01409000 -4911.5660470637 -4.91E+03
2 Broy./Diag. 0.40E+00 56.8 0.03769925 -4911.4896655319 7.64E-02
3 Broy./Diag. 0.40E+00 69.7 0.03719667 -4911.6792434781 -1.90E-01
4 Broy./Diag. 0.40E+00 70.9 0.01591229 -4911.5154790871 1.64E-01
5 Broy./Diag. 0.40E+00 59.8 0.00891420 -4911.5737046538 -5.82E-02
6 Broy./Diag. 0.40E+00 46.9 0.00644251 -4911.5554039462 1.83E-02
7 Broy./Diag. 0.40E+00 69.5 0.00220662 -4911.5768956522 -2.15E-02
8 Broy./Diag. 0.40E+00 70.7 0.00097022 -4911.5605582645 1.63E-02
9 Broy./Diag. 0.40E+00 70.1 0.00049077 -4911.5659637851 -5.41E-03
10 Broy./Diag. 0.40E+00 70.3 0.00039677 -4911.5694578693 -3.49E-03
11 Broy./Diag. 0.40E+00 70.2 0.00026673 -4911.5666942116 2.76E-03
12 Broy./Diag. 0.40E+00 71.0 0.00031411 -4911.5669742488 -2.80E-04
13 Broy./Diag. 0.40E+00 69.9 0.00021440 -4911.5667331142 2.41E-04
14 Broy./Diag. 0.40E+00 66.8 0.00007836 -4911.5676532184 -9.20E-04
15 Broy./Diag. 0.40E+00 69.7 0.00007741 -4911.5670146428 6.39E-04
16 Broy./Diag. 0.40E+00 70.6 0.00009309 -4911.5671232970 -1.09E-04
17 Broy./Diag. 0.40E+00 69.7 0.00007232 -4911.5678010147 -6.78E-04
18 Broy./Diag. 0.40E+00 70.2 0.00010346 -4911.5674359064 3.65E-04
19 Broy./Diag. 0.40E+00 68.6 0.00010399 -4911.5675642586 -1.28E-04
20 Broy./Diag. 0.40E+00 70.7 0.00004421 -4911.5673233533 2.41E-04
21 Broy./Diag. 0.40E+00 69.7 0.00002715 -4911.5676784663 -3.55E-04
22 Broy./Diag. 0.40E+00 70.3 0.00002745 -4911.5675955986 8.29E-05
23 Broy./Diag. 0.40E+00 70.7 0.00002697 -4911.5674584630 1.37E-04
24 Broy./Diag. 0.40E+00 69.9 0.00002246 -4911.5676158587 -1.57E-04
25 Broy./Diag. 0.40E+00 70.9 0.00002975 -4911.5675926949 2.32E-05
26 Broy./Diag. 0.40E+00 69.3 0.00001859 -4911.5676591767 -6.65E-05
27 Broy./Diag. 0.40E+00 70.3 0.00000864 -4911.5675562441 1.03E-04
28 Broy./Diag. 0.40E+00 70.1 0.00000722 -4911.5675981491 -4.19E-05
29 Broy./Diag. 0.40E+00 69.0 0.00000955 -4911.5676328420 -3.47E-05
30 Broy./Diag. 0.40E+00 71.9 0.00000925 -4911.5675819733 5.09E-05
31 Broy./Diag. 0.40E+00 70.9 0.00001004 -4911.5676090808 -2.71E-05
32 Broy./Diag. 0.40E+00 71.7 0.00000723 -4911.5675943957 1.47E-05
33 Broy./Diag. 0.40E+00 71.2 0.00000388 -4911.5676313420 -3.69E-05
34 Broy./Diag. 0.40E+00 69.9 0.00000270 -4911.5676164491 1.49E-05
35 Broy./Diag. 0.40E+00 70.3 0.00000334 -4911.5676088201 7.63E-06
36 Broy./Diag. 0.40E+00 72.1 0.00000360 -4911.5676290582 -2.02E-05
37 Broy./Diag. 0.40E+00 72.2 0.00000456 -4911.5676179673 1.11E-05
38 Broy./Diag. 0.40E+00 73.0 0.00000364 -4911.5676294045 -1.14E-05
39 Broy./Diag. 0.40E+00 73.3 0.00000210 -4911.5676157712 1.36E-05
40 Broy./Diag. 0.40E+00 71.6 0.00000182 -4911.5676255951 -9.82E-06
41 Broy./Diag. 0.40E+00 71.4 0.00000123 -4911.5676280644 -2.47E-06
42 Broy./Diag. 0.40E+00 71.8 0.00000166 -4911.5676242646 3.80E-06
43 Broy./Diag. 0.40E+00 68.4 0.00000192 -4911.5676302596 -6.00E-06
44 Broy./Diag. 0.40E+00 71.0 0.00000155 -4911.5676253317 4.93E-06
45 Broy./Diag. 0.40E+00 71.2 0.00000080 -4911.5676316683 -6.34E-06
*** SCF run converged in 45 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008228523943
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.92144883962555
Hartree energy: 1781.33377642152482
Exchange-correlation energy: -779.49944794489159
Electronic entropic energy: -0.23306874088253
Fermi energy: 0.08805853640618
Total energy: -4911.56763166830569
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.567633762908372
MD| ***************************************************************************
MD| Step number 309
MD| Time [fs] 618.000000
MD| Conserved quantity [hartree] -0.491124000049E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 3165.189137 581.498490
MD| Energy drift per atom [K] 0.165138011951E+03 0.142349756884E+03
MD| Potential energy [hartree] -0.491156763376E+04 -0.491162033657E+04
MD| Kinetic energy [hartree] 0.327633272474E+00 0.369347456936E+00
MD| Temperature [K] 873.065665 984.224162
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 65.6 0.01405037 -4911.5652447571 -4.91E+03
2 Broy./Diag. 0.40E+00 71.0 0.05061333 -4911.4612001223 1.04E-01
3 Broy./Diag. 0.40E+00 70.9 0.05305469 -4911.7491247166 -2.88E-01
4 Broy./Diag. 0.40E+00 70.6 0.02148115 -4911.4958607307 2.53E-01
5 Broy./Diag. 0.40E+00 72.4 0.00900626 -4911.5756458863 -7.98E-02
6 Broy./Diag. 0.40E+00 70.1 0.00469348 -4911.5546419220 2.10E-02
7 Broy./Diag. 0.40E+00 70.7 0.00192970 -4911.5737641852 -1.91E-02
8 Broy./Diag. 0.40E+00 68.2 0.00116435 -4911.5621979321 1.16E-02
9 Broy./Diag. 0.40E+00 68.3 0.00071008 -4911.5628942840 -6.96E-04
10 Broy./Diag. 0.40E+00 71.4 0.00047784 -4911.5690724886 -6.18E-03
11 Broy./Diag. 0.40E+00 70.4 0.00044385 -4911.5656155450 3.46E-03
12 Broy./Diag. 0.40E+00 71.7 0.00034500 -4911.5658026330 -1.87E-04
13 Broy./Diag. 0.40E+00 71.2 0.00015744 -4911.5651555854 6.47E-04
14 Broy./Diag. 0.40E+00 70.9 0.00011112 -4911.5663521333 -1.20E-03
15 Broy./Diag. 0.40E+00 69.6 0.00012468 -4911.5660669662 2.85E-04
16 Broy./Diag. 0.40E+00 71.4 0.00012519 -4911.5657228637 3.44E-04
17 Broy./Diag. 0.40E+00 71.2 0.00013666 -4911.5667766184 -1.05E-03
18 Broy./Diag. 0.40E+00 72.5 0.00015114 -4911.5664285892 3.48E-04
19 Broy./Diag. 0.40E+00 73.2 0.00009144 -4911.5666327698 -2.04E-04
20 Broy./Diag. 0.40E+00 69.3 0.00005403 -4911.5661517166 4.81E-04
21 Broy./Diag. 0.40E+00 70.1 0.00004767 -4911.5664823787 -3.31E-04
22 Broy./Diag. 0.40E+00 67.9 0.00004465 -4911.5666786731 -1.96E-04
23 Broy./Diag. 0.40E+00 66.2 0.00004656 -4911.5663861955 2.92E-04
24 Broy./Diag. 0.40E+00 70.5 0.00004704 -4911.5665382337 -1.52E-04
25 Broy./Diag. 0.40E+00 70.6 0.00003092 -4911.5665157523 2.25E-05
26 Broy./Diag. 0.40E+00 70.7 0.00002434 -4911.5666683654 -1.53E-04
27 Broy./Diag. 0.40E+00 70.4 0.00001810 -4911.5665763247 9.20E-05
28 Broy./Diag. 0.40E+00 70.8 0.00002018 -4911.5665027539 7.36E-05
29 Broy./Diag. 0.40E+00 71.4 0.00001996 -4911.5666494621 -1.47E-04
30 Broy./Diag. 0.40E+00 71.1 0.00002548 -4911.5665826430 6.68E-05
31 Broy./Diag. 0.40E+00 68.9 0.00001566 -4911.5666200954 -3.75E-05
32 Broy./Diag. 0.40E+00 69.3 0.00001320 -4911.5665687037 5.14E-05
33 Broy./Diag. 0.40E+00 71.7 0.00000701 -4911.5666133911 -4.47E-05
34 Broy./Diag. 0.40E+00 64.5 0.00000804 -4911.5666444371 -3.10E-05
35 Broy./Diag. 0.40E+00 71.2 0.00000806 -4911.5665956268 4.88E-05
36 Broy./Diag. 0.40E+00 72.6 0.00001262 -4911.5666344797 -3.89E-05
37 Broy./Diag. 0.40E+00 72.9 0.00000857 -4911.5666156239 1.89E-05
38 Broy./Diag. 0.40E+00 73.0 0.00000710 -4911.5666472516 -3.16E-05
39 Broy./Diag. 0.40E+00 72.9 0.00000411 -4911.5666263033 2.09E-05
40 Broy./Diag. 0.40E+00 68.9 0.00000486 -4911.5666212894 5.01E-06
41 Broy./Diag. 0.40E+00 71.3 0.00000336 -4911.5666515096 -3.02E-05
42 Broy./Diag. 0.40E+00 71.7 0.00000620 -4911.5666350719 1.64E-05
43 Broy./Diag. 0.40E+00 71.7 0.00000441 -4911.5666472570 -1.22E-05
44 Broy./Diag. 0.40E+00 73.4 0.00000327 -4911.5666385152 8.74E-06
45 Broy./Diag. 0.40E+00 69.6 0.00000182 -4911.5666480078 -9.49E-06
46 Broy./Diag. 0.40E+00 70.6 0.00000227 -4911.5666502418 -2.23E-06
47 Broy./Diag. 0.40E+00 71.3 0.00000193 -4911.5666387717 1.15E-05
48 Broy./Diag. 0.40E+00 70.6 0.00000316 -4911.5666517822 -1.30E-05
49 Broy./Diag. 0.40E+00 70.1 0.00000268 -4911.5666460336 5.75E-06
50 Broy./Diag. 0.40E+00 70.7 0.00000139 -4911.5666521146 -6.08E-06
51 Broy./Diag. 0.40E+00 71.8 0.00000099 -4911.5666491554 2.96E-06
*** SCF run converged in 51 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008225989845
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.88814629028184
Hartree energy: 1781.35487346623677
Exchange-correlation energy: -779.48626750828475
Electronic entropic energy: -0.23306116104424
Fermi energy: 0.08802225905949
Total energy: -4911.56664915536112
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.566657043301348
MD| ***************************************************************************
MD| Step number 310
MD| Time [fs] 620.000000
MD| Conserved quantity [hartree] -0.491123853172E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 3638.195111 591.358801
MD| Energy drift per atom [K] 0.168189327370E+03 0.142433110337E+03
MD| Potential energy [hartree] -0.491156665704E+04 -0.491162016341E+04
MD| Kinetic energy [hartree] 0.328125321646E+00 0.369214482306E+00
MD| Temperature [K] 874.376860 983.869816
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 70.1 0.01273384 -4911.5648588429 -4.91E+03
2 Broy./Diag. 0.40E+00 71.4 0.04562637 -4911.4670739557 9.78E-02
3 Broy./Diag. 0.40E+00 71.7 0.05100537 -4911.7107774377 -2.44E-01
4 Broy./Diag. 0.40E+00 70.5 0.02219950 -4911.4886924537 2.22E-01
5 Broy./Diag. 0.40E+00 65.7 0.00806525 -4911.5736017790 -8.49E-02
6 Broy./Diag. 0.40E+00 70.3 0.00457724 -4911.5530084686 2.06E-02
7 Broy./Diag. 0.40E+00 72.4 0.00214964 -4911.5713995257 -1.84E-02
8 Broy./Diag. 0.40E+00 54.1 0.00136550 -4911.5617931718 9.61E-03
9 Broy./Diag. 0.40E+00 70.2 0.00067373 -4911.5619288333 -1.36E-04
10 Broy./Diag. 0.40E+00 71.1 0.00047640 -4911.5681618869 -6.23E-03
11 Broy./Diag. 0.40E+00 71.5 0.00047179 -4911.5647861907 3.38E-03
12 Broy./Diag. 0.40E+00 71.8 0.00034225 -4911.5650067699 -2.21E-04
13 Broy./Diag. 0.40E+00 71.4 0.00016420 -4911.5642992675 7.08E-04
14 Broy./Diag. 0.40E+00 69.0 0.00015534 -4911.5656572219 -1.36E-03
15 Broy./Diag. 0.40E+00 71.6 0.00015912 -4911.5655544939 1.03E-04
16 Broy./Diag. 0.40E+00 71.4 0.00013348 -4911.5649762967 5.78E-04
17 Broy./Diag. 0.40E+00 71.5 0.00018010 -4911.5660977433 -1.12E-03
18 Broy./Diag. 0.40E+00 72.8 0.00017756 -4911.5658342801 2.63E-04
19 Broy./Diag. 0.40E+00 68.6 0.00009170 -4911.5661863911 -3.52E-04
20 Broy./Diag. 0.40E+00 64.3 0.00006595 -4911.5656013560 5.85E-04
21 Broy./Diag. 0.40E+00 65.3 0.00006453 -4911.5658318485 -2.30E-04
22 Broy./Diag. 0.40E+00 70.5 0.00004811 -4911.5661665859 -3.35E-04
23 Broy./Diag. 0.40E+00 69.4 0.00005899 -4911.5658689381 2.98E-04
24 Broy./Diag. 0.40E+00 70.5 0.00005753 -4911.5660178093 -1.49E-04
25 Broy./Diag. 0.40E+00 71.4 0.00003547 -4911.5659560816 6.17E-05
26 Broy./Diag. 0.40E+00 71.1 0.00002536 -4911.5661676308 -2.12E-04
27 Broy./Diag. 0.40E+00 70.5 0.00003008 -4911.5661095624 5.81E-05
28 Broy./Diag. 0.40E+00 70.6 0.00002815 -4911.5659625470 1.47E-04
29 Broy./Diag. 0.40E+00 71.1 0.00003227 -4911.5661631231 -2.01E-04
30 Broy./Diag. 0.40E+00 70.8 0.00003491 -4911.5660891144 7.40E-05
31 Broy./Diag. 0.40E+00 63.3 0.00001830 -4911.5661646609 -7.55E-05
32 Broy./Diag. 0.40E+00 72.3 0.00001372 -4911.5660859385 7.87E-05
33 Broy./Diag. 0.40E+00 70.9 0.00001101 -4911.5661231392 -3.72E-05
34 Broy./Diag. 0.40E+00 68.8 0.00000979 -4911.5661822619 -5.91E-05
35 Broy./Diag. 0.40E+00 72.2 0.00001180 -4911.5661298633 5.24E-05
36 Broy./Diag. 0.40E+00 72.8 0.00001690 -4911.5661701174 -4.03E-05
37 Broy./Diag. 0.40E+00 72.9 0.00001058 -4911.5661387486 3.14E-05
38 Broy./Diag. 0.40E+00 72.2 0.00000857 -4911.5661920473 -5.33E-05
39 Broy./Diag. 0.40E+00 70.0 0.00000723 -4911.5661719846 2.01E-05
40 Broy./Diag. 0.40E+00 70.5 0.00000676 -4911.5661522997 1.97E-05
41 Broy./Diag. 0.40E+00 73.2 0.00000569 -4911.5661933394 -4.10E-05
42 Broy./Diag. 0.40E+00 72.4 0.00000816 -4911.5661753862 1.80E-05
43 Broy./Diag. 0.40E+00 73.1 0.00000476 -4911.5661943913 -1.90E-05
44 Broy./Diag. 0.40E+00 72.1 0.00000373 -4911.5661811171 1.33E-05
45 Broy./Diag. 0.40E+00 72.3 0.00000302 -4911.5661896273 -8.51E-06
46 Broy./Diag. 0.40E+00 71.9 0.00000314 -4911.5661997453 -1.01E-05
47 Broy./Diag. 0.40E+00 72.1 0.00000276 -4911.5661835241 1.62E-05
48 Broy./Diag. 0.40E+00 51.0 0.00000490 -4911.5661996470 -1.61E-05
49 Broy./Diag. 0.40E+00 68.1 0.00000344 -4911.5661903502 9.30E-06
50 Broy./Diag. 0.40E+00 70.8 0.00000195 -4911.5662016165 -1.13E-05
51 Broy./Diag. 0.40E+00 71.5 0.00000158 -4911.5661981898 3.43E-06
52 Broy./Diag. 0.40E+00 71.7 0.00000144 -4911.5661959119 2.28E-06
53 Broy./Diag. 0.40E+00 70.3 0.00000102 -4911.5662045406 -8.63E-06
54 Broy./Diag. 0.40E+00 70.9 0.00000187 -4911.5661989841 5.56E-06
55 Broy./Diag. 0.40E+00 72.1 0.00000166 -4911.5662039335 -4.95E-06
56 Broy./Diag. 0.40E+00 71.4 0.00000103 -4911.5661996108 4.32E-06
57 Broy./Diag. 0.40E+00 55.9 0.00000091 -4911.5662037535 -4.14E-06
*** SCF run converged in 57 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008221958473
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.84914189200890
Hartree energy: 1781.37916494452793
Exchange-correlation energy: -779.47112773945560
Electronic entropic energy: -0.23304255856873
Fermi energy: 0.08797701129979
Total energy: -4911.56620375352031
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.566208221851412
MD| ***************************************************************************
MD| Step number 311
MD| Time [fs] 622.000000
MD| Conserved quantity [hartree] -0.491123386406E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 4020.227914 602.384104
MD| Energy drift per atom [K] 0.177886229273E+03 0.142547107504E+03
MD| Potential energy [hartree] -0.491156620822E+04 -0.491161998992E+04
MD| Kinetic energy [hartree] 0.332344161450E+00 0.369095928220E+00
MD| Temperature [K] 885.619076 983.553897
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 67.2 0.01744785 -4911.5652591745 -4.91E+03
2 Broy./Diag. 0.40E+00 56.4 0.06228147 -4911.4350142699 1.30E-01
3 Broy./Diag. 0.40E+00 67.8 0.07006573 -4911.7923300172 -3.57E-01
4 Broy./Diag. 0.40E+00 69.4 0.02798928 -4911.4565541239 3.36E-01
5 Broy./Diag. 0.40E+00 70.4 0.00679346 -4911.5620265635 -1.05E-01
6 Broy./Diag. 0.40E+00 71.6 0.00418499 -4911.5629587020 -9.32E-04
7 Broy./Diag. 0.40E+00 70.7 0.00255739 -4911.5704172380 -7.46E-03
8 Broy./Diag. 0.40E+00 63.0 0.00134012 -4911.5618221045 8.60E-03
9 Broy./Diag. 0.40E+00 69.8 0.00054293 -4911.5616500917 1.72E-04
10 Broy./Diag. 0.40E+00 70.4 0.00056359 -4911.5687424145 -7.09E-03
11 Broy./Diag. 0.40E+00 70.7 0.00044253 -4911.5646122378 4.13E-03
12 Broy./Diag. 0.40E+00 71.4 0.00033947 -4911.5647021494 -8.99E-05
13 Broy./Diag. 0.40E+00 71.5 0.00020340 -4911.5651444939 -4.42E-04
14 Broy./Diag. 0.40E+00 71.0 0.00016543 -4911.5659756687 -8.31E-04
15 Broy./Diag. 0.40E+00 71.5 0.00014103 -4911.5657490429 2.27E-04
16 Broy./Diag. 0.40E+00 70.2 0.00012974 -4911.5653391469 4.10E-04
17 Broy./Diag. 0.40E+00 65.5 0.00015855 -4911.5669682557 -1.63E-03
18 Broy./Diag. 0.40E+00 70.1 0.00015811 -4911.5663257573 6.42E-04
19 Broy./Diag. 0.40E+00 71.2 0.00010495 -4911.5663172564 8.50E-06
20 Broy./Diag. 0.40E+00 73.0 0.00007652 -4911.5662285253 8.87E-05
21 Broy./Diag. 0.40E+00 71.6 0.00005474 -4911.5665534697 -3.25E-04
22 Broy./Diag. 0.40E+00 71.0 0.00003670 -4911.5667242994 -1.71E-04
23 Broy./Diag. 0.40E+00 70.7 0.00004897 -4911.5662943652 4.30E-04
24 Broy./Diag. 0.40E+00 70.9 0.00004578 -4911.5665609259 -2.67E-04
25 Broy./Diag. 0.40E+00 67.3 0.00003060 -4911.5665808085 -1.99E-05
26 Broy./Diag. 0.40E+00 64.9 0.00002241 -4911.5666241493 -4.33E-05
27 Broy./Diag. 0.40E+00 73.3 0.00001957 -4911.5665532804 7.09E-05
28 Broy./Diag. 0.40E+00 63.1 0.00001412 -4911.5665140186 3.93E-05
29 Broy./Diag. 0.40E+00 69.5 0.00002013 -4911.5666821025 -1.68E-04
30 Broy./Diag. 0.40E+00 71.8 0.00002491 -4911.5665736225 1.08E-04
31 Broy./Diag. 0.40E+00 72.2 0.00001778 -4911.5665967730 -2.32E-05
32 Broy./Diag. 0.40E+00 71.9 0.00001278 -4911.5665877214 9.05E-06
33 Broy./Diag. 0.40E+00 72.1 0.00000990 -4911.5666303519 -4.26E-05
34 Broy./Diag. 0.40E+00 70.4 0.00000675 -4911.5666559023 -2.56E-05
35 Broy./Diag. 0.40E+00 70.8 0.00000814 -4911.5665889567 6.69E-05
36 Broy./Diag. 0.40E+00 71.6 0.00001113 -4911.5666469331 -5.80E-05
37 Broy./Diag. 0.40E+00 71.5 0.00000844 -4911.5666377155 9.22E-06
38 Broy./Diag. 0.40E+00 68.1 0.00000602 -4911.5666500969 -1.24E-05
39 Broy./Diag. 0.40E+00 67.2 0.00000566 -4911.5666378845 1.22E-05
40 Broy./Diag. 0.40E+00 70.7 0.00000416 -4911.5666318563 6.03E-06
41 Broy./Diag. 0.40E+00 70.4 0.00000408 -4911.5666725475 -4.07E-05
42 Broy./Diag. 0.40E+00 69.6 0.00000626 -4911.5666460050 2.65E-05
43 Broy./Diag. 0.40E+00 70.5 0.00000504 -4911.5666565937 -1.06E-05
44 Broy./Diag. 0.40E+00 71.5 0.00000310 -4911.5666540265 2.57E-06
45 Broy./Diag. 0.40E+00 71.4 0.00000255 -4911.5666613290 -7.30E-06
46 Broy./Diag. 0.40E+00 72.1 0.00000195 -4911.5666651959 -3.87E-06
47 Broy./Diag. 0.40E+00 72.2 0.00000193 -4911.5666506946 1.45E-05
48 Broy./Diag. 0.40E+00 72.1 0.00000297 -4911.5666676256 -1.69E-05
49 Broy./Diag. 0.40E+00 72.1 0.00000279 -4911.5666625107 5.11E-06
50 Broy./Diag. 0.40E+00 71.8 0.00000165 -4911.5666658731 -3.36E-06
51 Broy./Diag. 0.40E+00 70.7 0.00000157 -4911.5666646284 1.24E-06
52 Broy./Diag. 0.40E+00 72.1 0.00000111 -4911.5666638764 7.52E-07
53 Broy./Diag. 0.40E+00 67.0 0.00000101 -4911.5666720340 -8.16E-06
54 Broy./Diag. 0.40E+00 70.0 0.00000143 -4911.5666640747 7.96E-06
55 Broy./Diag. 0.40E+00 69.9 0.00000143 -4911.5666690390 -4.96E-06
56 Broy./Diag. 0.40E+00 69.0 0.00000082 -4911.5666681170 9.22E-07
*** SCF run converged in 56 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008216239649
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.80427857722680
Hartree energy: 1781.40671407176706
Exchange-correlation energy: -779.45432731335836
Electronic entropic energy: -0.23299311044498
Fermi energy: 0.08792259871943
Total energy: -4911.56666811703599
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.566673630118203
MD| ***************************************************************************
MD| Step number 312
MD| Time [fs] 624.000000
MD| Conserved quantity [hartree] -0.491123243316E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 3952.078803 613.120305
MD| Energy drift per atom [K] 0.180858868409E+03 0.142669901610E+03
MD| Potential energy [hartree] -0.491156667363E+04 -0.491161981903E+04
MD| Kinetic energy [hartree] 0.334240467199E+00 0.368984211998E+00
MD| Temperature [K] 890.672286 983.256199
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 67.7 0.02406712 -4911.5663938371 -4.91E+03
2 Broy./Diag. 0.40E+00 70.4 0.08438964 -4911.4164429444 1.50E-01
3 Broy./Diag. 0.40E+00 66.0 0.08691009 -4911.8643733356 -4.48E-01
4 Broy./Diag. 0.40E+00 70.4 0.02853046 -4911.4617975524 4.03E-01
5 Broy./Diag. 0.40E+00 70.7 0.00639687 -4911.5564137774 -9.46E-02
6 Broy./Diag. 0.40E+00 70.9 0.00482137 -4911.5669199365 -1.05E-02
7 Broy./Diag. 0.40E+00 71.7 0.00303968 -4911.5698440315 -2.92E-03
8 Broy./Diag. 0.40E+00 72.8 0.00135422 -4911.5642728249 5.57E-03
9 Broy./Diag. 0.40E+00 71.1 0.00081559 -4911.5619931637 2.28E-03
10 Broy./Diag. 0.40E+00 71.2 0.00074030 -4911.5697771566 -7.78E-03
11 Broy./Diag. 0.40E+00 71.0 0.00041251 -4911.5657747831 4.00E-03
12 Broy./Diag. 0.40E+00 70.1 0.00027819 -4911.5655283912 2.46E-04
13 Broy./Diag. 0.40E+00 70.2 0.00024678 -4911.5666295007 -1.10E-03
14 Broy./Diag. 0.40E+00 72.0 0.00017311 -4911.5670746039 -4.45E-04
15 Broy./Diag. 0.40E+00 71.6 0.00013731 -4911.5668907853 1.84E-04
16 Broy./Diag. 0.40E+00 71.8 0.00018650 -4911.5664429061 4.48E-04
17 Broy./Diag. 0.40E+00 71.4 0.00017292 -4911.5681193735 -1.68E-03
18 Broy./Diag. 0.40E+00 71.3 0.00012151 -4911.5674139572 7.05E-04
19 Broy./Diag. 0.40E+00 73.0 0.00008343 -4911.5673725769 4.14E-05
20 Broy./Diag. 0.40E+00 70.8 0.00007348 -4911.5675853344 -2.13E-04
21 Broy./Diag. 0.40E+00 72.3 0.00004212 -4911.5677787080 -1.93E-04
22 Broy./Diag. 0.40E+00 68.1 0.00004301 -4911.5677996416 -2.09E-05
23 Broy./Diag. 0.40E+00 69.2 0.00005578 -4911.5674477459 3.52E-04
24 Broy./Diag. 0.40E+00 71.1 0.00003683 -4911.5677705995 -3.23E-04
25 Broy./Diag. 0.40E+00 71.1 0.00002147 -4911.5677815102 -1.09E-05
26 Broy./Diag. 0.40E+00 71.0 0.00002233 -4911.5677269704 5.45E-05
27 Broy./Diag. 0.40E+00 71.7 0.00001409 -4911.5676960659 3.09E-05
28 Broy./Diag. 0.40E+00 71.1 0.00001000 -4911.5677179557 -2.19E-05
29 Broy./Diag. 0.40E+00 70.7 0.00001737 -4911.5677973318 -7.94E-05
30 Broy./Diag. 0.40E+00 71.3 0.00001484 -4911.5676986411 9.87E-05
31 Broy./Diag. 0.40E+00 72.0 0.00000816 -4911.5677232477 -2.46E-05
32 Broy./Diag. 0.40E+00 71.5 0.00000848 -4911.5677519899 -2.87E-05
33 Broy./Diag. 0.40E+00 72.7 0.00000625 -4911.5677614465 -9.46E-06
34 Broy./Diag. 0.40E+00 71.0 0.00000453 -4911.5677542140 7.23E-06
35 Broy./Diag. 0.40E+00 71.3 0.00000649 -4911.5677285407 2.57E-05
36 Broy./Diag. 0.40E+00 71.1 0.00000638 -4911.5677728997 -4.44E-05
37 Broy./Diag. 0.40E+00 70.5 0.00000400 -4911.5677609932 1.19E-05
38 Broy./Diag. 0.40E+00 72.1 0.00000370 -4911.5677542608 6.73E-06
39 Broy./Diag. 0.40E+00 71.6 0.00000301 -4911.5677563283 -2.07E-06
40 Broy./Diag. 0.40E+00 71.4 0.00000204 -4911.5677618985 -5.57E-06
41 Broy./Diag. 0.40E+00 71.5 0.00000314 -4911.5677733383 -1.14E-05
42 Broy./Diag. 0.40E+00 70.8 0.00000323 -4911.5677558227 1.75E-05
43 Broy./Diag. 0.40E+00 71.4 0.00000215 -4911.5677660231 -1.02E-05
44 Broy./Diag. 0.40E+00 70.8 0.00000186 -4911.5677695909 -3.57E-06
45 Broy./Diag. 0.40E+00 68.9 0.00000144 -4911.5677693690 2.22E-07
46 Broy./Diag. 0.40E+00 70.1 0.00000100 -4911.5677690527 3.16E-07
*** SCF run converged in 46 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008210534624
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.75995169905218
Hartree energy: 1781.43357409600503
Exchange-correlation energy: -779.43803626562851
Electronic entropic energy: -0.23291816029437
Fermi energy: 0.08786566032778
Total energy: -4911.56776905272181
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.567775406513647
MD| ***************************************************************************
MD| Step number 313
MD| Time [fs] 626.000000
MD| Conserved quantity [hartree] -0.491123659159E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 3296.761620 621.694239
MD| Energy drift per atom [K] 0.172219873171E+03 0.142764310464E+03
MD| Potential energy [hartree] -0.491156777541E+04 -0.491161965276E+04
MD| Kinetic energy [hartree] 0.331183811988E+00 0.368863443947E+00
MD| Temperature [K] 882.527018 982.934381
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 64.1 0.02421130 -4911.5679005658 -4.91E+03
2 Broy./Diag. 0.40E+00 68.5 0.08318490 -4911.4338261790 1.34E-01
3 Broy./Diag. 0.40E+00 69.8 0.08726149 -4911.8459815704 -4.12E-01
4 Broy./Diag. 0.40E+00 70.5 0.02907255 -4911.4602007935 3.86E-01
5 Broy./Diag. 0.40E+00 70.5 0.00539908 -4911.5566201544 -9.64E-02
6 Broy./Diag. 0.40E+00 71.0 0.00473778 -4911.5723679989 -1.57E-02
7 Broy./Diag. 0.40E+00 50.8 0.00293082 -4911.5705786159 1.79E-03
8 Broy./Diag. 0.40E+00 55.4 0.00147879 -4911.5655823052 5.00E-03
9 Broy./Diag. 0.40E+00 69.0 0.00072411 -4911.5639515878 1.63E-03
10 Broy./Diag. 0.40E+00 64.5 0.00065971 -4911.5705609261 -6.61E-03
11 Broy./Diag. 0.40E+00 71.4 0.00042244 -4911.5672726959 3.29E-03
12 Broy./Diag. 0.40E+00 72.6 0.00028835 -4911.5673916935 -1.19E-04
13 Broy./Diag. 0.40E+00 71.3 0.00023485 -4911.5683085924 -9.17E-04
14 Broy./Diag. 0.40E+00 71.1 0.00018988 -4911.5686587605 -3.50E-04
15 Broy./Diag. 0.40E+00 70.0 0.00014644 -4911.5684883812 1.70E-04
16 Broy./Diag. 0.40E+00 71.7 0.00015584 -4911.5680670785 4.21E-04
17 Broy./Diag. 0.40E+00 70.4 0.00015625 -4911.5695157483 -1.45E-03
18 Broy./Diag. 0.40E+00 71.6 0.00013054 -4911.5688936933 6.22E-04
19 Broy./Diag. 0.40E+00 72.0 0.00008033 -4911.5689631337 -6.94E-05
20 Broy./Diag. 0.40E+00 72.4 0.00007215 -4911.5690879016 -1.25E-04
21 Broy./Diag. 0.40E+00 71.4 0.00004879 -4911.5692503043 -1.62E-04
22 Broy./Diag. 0.40E+00 71.1 0.00003466 -4911.5693110786 -6.08E-05
23 Broy./Diag. 0.40E+00 71.4 0.00005046 -4911.5689639626 3.47E-04
24 Broy./Diag. 0.40E+00 70.5 0.00003891 -4911.5692649419 -3.01E-04
25 Broy./Diag. 0.40E+00 69.0 0.00002366 -4911.5692630645 1.88E-06
26 Broy./Diag. 0.40E+00 71.7 0.00002145 -4911.5692369102 2.62E-05
27 Broy./Diag. 0.40E+00 49.6 0.00001697 -4911.5691981152 3.88E-05
28 Broy./Diag. 0.40E+00 68.3 0.00000986 -4911.5691956286 2.49E-06
29 Broy./Diag. 0.40E+00 72.1 0.00001622 -4911.5692951426 -9.95E-05
30 Broy./Diag. 0.40E+00 71.3 0.00001560 -4911.5691950411 1.00E-04
31 Broy./Diag. 0.40E+00 71.3 0.00000946 -4911.5692171538 -2.21E-05
32 Broy./Diag. 0.40E+00 70.4 0.00000818 -4911.5692357620 -1.86E-05
33 Broy./Diag. 0.40E+00 70.3 0.00000746 -4911.5692547048 -1.89E-05
34 Broy./Diag. 0.40E+00 69.8 0.00000483 -4911.5692564098 -1.71E-06
35 Broy./Diag. 0.40E+00 71.6 0.00000572 -4911.5692157539 4.07E-05
36 Broy./Diag. 0.40E+00 71.8 0.00000696 -4911.5692627026 -4.69E-05
37 Broy./Diag. 0.40E+00 72.0 0.00000475 -4911.5692539743 8.73E-06
38 Broy./Diag. 0.40E+00 72.2 0.00000351 -4911.5692500694 3.90E-06
39 Broy./Diag. 0.40E+00 71.1 0.00000363 -4911.5692453295 4.74E-06
40 Broy./Diag. 0.40E+00 71.8 0.00000253 -4911.5692473022 -1.97E-06
41 Broy./Diag. 0.40E+00 70.8 0.00000267 -4911.5692682296 -2.09E-05
42 Broy./Diag. 0.40E+00 70.1 0.00000364 -4911.5692472786 2.10E-05
43 Broy./Diag. 0.40E+00 70.5 0.00000270 -4911.5692549903 -7.71E-06
44 Broy./Diag. 0.40E+00 72.3 0.00000179 -4911.5692582046 -3.21E-06
45 Broy./Diag. 0.40E+00 71.3 0.00000176 -4911.5692613673 -3.16E-06
46 Broy./Diag. 0.40E+00 71.6 0.00000130 -4911.5692616743 -3.07E-07
47 Broy./Diag. 0.40E+00 71.9 0.00000116 -4911.5692524858 9.19E-06
48 Broy./Diag. 0.40E+00 71.0 0.00000173 -4911.5692640579 -1.16E-05
49 Broy./Diag. 0.40E+00 71.8 0.00000157 -4911.5692607634 3.29E-06
50 Broy./Diag. 0.40E+00 71.9 0.00000091 -4911.5692609084 -1.45E-07
*** SCF run converged in 50 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008205719477
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.72058843064451
Hartree energy: 1781.45718257551425
Exchange-correlation energy: -779.42389035127781
Electronic entropic energy: -0.23280110454775
Fermi energy: 0.08781339474165
Total energy: -4911.56926090842990
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.569266029599021
MD| ***************************************************************************
MD| Step number 314
MD| Time [fs] 628.000000
MD| Conserved quantity [hartree] -0.491125440043E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 3525.745193 630.942809
MD| Energy drift per atom [K] 0.135222634384E+03 0.142740292388E+03
MD| Potential energy [hartree] -0.491156926603E+04 -0.491161949229E+04
MD| Kinetic energy [hartree] 0.314865594709E+00 0.368691476275E+00
MD| Temperature [K] 839.042804 982.476127
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 66.8 0.02479218 -4911.5696805475 -4.91E+03
2 Broy./Diag. 0.40E+00 70.3 0.08427851 -4911.4414516986 1.28E-01
3 Broy./Diag. 0.40E+00 70.8 0.08995597 -4911.8304239673 -3.89E-01
4 Broy./Diag. 0.40E+00 71.7 0.03105667 -4911.4539933771 3.76E-01
5 Broy./Diag. 0.40E+00 71.6 0.00495283 -4911.5594593715 -1.05E-01
6 Broy./Diag. 0.40E+00 71.8 0.00438344 -4911.5732747933 -1.38E-02
7 Broy./Diag. 0.40E+00 71.7 0.00320146 -4911.5713606432 1.91E-03
8 Broy./Diag. 0.40E+00 70.9 0.00178512 -4911.5676027744 3.76E-03
9 Broy./Diag. 0.40E+00 69.8 0.00060065 -4911.5653151118 2.29E-03
10 Broy./Diag. 0.40E+00 71.3 0.00055791 -4911.5717234294 -6.41E-03
11 Broy./Diag. 0.40E+00 72.0 0.00042062 -4911.5688301356 2.89E-03
12 Broy./Diag. 0.40E+00 73.6 0.00033628 -4911.5691314197 -3.01E-04
13 Broy./Diag. 0.40E+00 73.3 0.00019276 -4911.5699244268 -7.93E-04
14 Broy./Diag. 0.40E+00 64.3 0.00018911 -4911.5704830562 -5.59E-04
15 Broy./Diag. 0.40E+00 63.5 0.00017076 -4911.5702038530 2.79E-04
16 Broy./Diag. 0.40E+00 71.0 0.00011678 -4911.5699721215 2.32E-04
17 Broy./Diag. 0.40E+00 64.6 0.00009483 -4911.5711749896 -1.20E-03
18 Broy./Diag. 0.40E+00 70.7 0.00010706 -4911.5706489788 5.26E-04
19 Broy./Diag. 0.40E+00 70.3 0.00008002 -4911.5709454813 -2.97E-04
20 Broy./Diag. 0.40E+00 71.8 0.00004543 -4911.5710075291 -6.20E-05
21 Broy./Diag. 0.40E+00 71.2 0.00004303 -4911.5711369703 -1.29E-04
22 Broy./Diag. 0.40E+00 70.0 0.00003256 -4911.5710695582 6.74E-05
23 Broy./Diag. 0.40E+00 70.9 0.00002288 -4911.5709475044 1.22E-04
24 Broy./Diag. 0.40E+00 70.9 0.00003333 -4911.5712162602 -2.69E-04
25 Broy./Diag. 0.40E+00 70.2 0.00002589 -4911.5710929280 1.23E-04
26 Broy./Diag. 0.40E+00 69.6 0.00001670 -4911.5710815311 1.14E-05
27 Broy./Diag. 0.40E+00 73.3 0.00001700 -4911.5710711157 1.04E-05
28 Broy./Diag. 0.40E+00 46.3 0.00001358 -4911.5711115175 -4.04E-05
29 Broy./Diag. 0.40E+00 69.6 0.00000696 -4911.5711403499 -2.88E-05
30 Broy./Diag. 0.40E+00 70.4 0.00000975 -4911.5710497674 9.06E-05
31 Broy./Diag. 0.40E+00 70.5 0.00001074 -4911.5711043407 -5.46E-05
32 Broy./Diag. 0.40E+00 71.0 0.00000681 -4911.5711100750 -5.73E-06
33 Broy./Diag. 0.40E+00 70.8 0.00000527 -4911.5711055625 4.51E-06
34 Broy./Diag. 0.40E+00 70.2 0.00000579 -4911.5710888360 1.67E-05
35 Broy./Diag. 0.40E+00 70.7 0.00000347 -4911.5710789157 9.92E-06
36 Broy./Diag. 0.40E+00 51.7 0.00000375 -4911.5711165694 -3.77E-05
37 Broy./Diag. 0.40E+00 67.8 0.00000434 -4911.5710901541 2.64E-05
38 Broy./Diag. 0.40E+00 72.9 0.00000323 -4911.5710899922 1.62E-07
39 Broy./Diag. 0.40E+00 72.7 0.00000204 -4911.5710915894 -1.60E-06
40 Broy./Diag. 0.40E+00 71.3 0.00000207 -4911.5710970767 -5.49E-06
41 Broy./Diag. 0.40E+00 71.0 0.00000137 -4911.5710988786 -1.80E-06
42 Broy./Diag. 0.40E+00 71.0 0.00000143 -4911.5710854831 1.34E-05
43 Broy./Diag. 0.40E+00 67.7 0.00000191 -4911.5710963337 -1.09E-05
44 Broy./Diag. 0.40E+00 70.3 0.00000162 -4911.5710948734 1.46E-06
45 Broy./Diag. 0.40E+00 70.7 0.00000097 -4911.5710942558 6.18E-07
*** SCF run converged in 45 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008201702998
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.68264505899515
Hartree energy: 1781.47991544723141
Exchange-correlation energy: -779.41062660013517
Electronic entropic energy: -0.23268766011476
Fermi energy: 0.08776064866398
Total energy: -4911.57109425584622
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.571092863309786
MD| ***************************************************************************
MD| Step number 315
MD| Time [fs] 630.000000
MD| Conserved quantity [hartree] -0.491124303411E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 3160.293213 638.972493
MD| Energy drift per atom [K] 0.158835776127E+03 0.142791389162E+03
MD| Potential energy [hartree] -0.491157109286E+04 -0.491161933864E+04
MD| Kinetic energy [hartree] 0.328058754276E+00 0.368562483506E+00
MD| Temperature [K] 874.199474 982.132392
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 68.6 0.02233155 -4911.5719595883 -4.91E+03
2 Broy./Diag. 0.40E+00 71.3 0.07474655 -4911.4540898726 1.18E-01
3 Broy./Diag. 0.40E+00 72.2 0.08189514 -4911.7966283097 -3.43E-01
4 Broy./Diag. 0.40E+00 70.7 0.03050937 -4911.4537965983 3.43E-01
5 Broy./Diag. 0.40E+00 70.6 0.00513762 -4911.5635773938 -1.10E-01
6 Broy./Diag. 0.40E+00 69.7 0.00350260 -4911.5727603820 -9.18E-03
7 Broy./Diag. 0.40E+00 70.2 0.00308906 -4911.5731525916 -3.92E-04
8 Broy./Diag. 0.40E+00 61.0 0.00212068 -4911.5694893810 3.66E-03
9 Broy./Diag. 0.40E+00 68.5 0.00064063 -4911.5676646901 1.82E-03
10 Broy./Diag. 0.40E+00 71.7 0.00047678 -4911.5735209018 -5.86E-03
11 Broy./Diag. 0.40E+00 71.2 0.00043441 -4911.5710565839 2.46E-03
12 Broy./Diag. 0.40E+00 67.4 0.00038330 -4911.5714421149 -3.86E-04
13 Broy./Diag. 0.40E+00 71.3 0.00022651 -4911.5718059623 -3.64E-04
14 Broy./Diag. 0.40E+00 70.8 0.00017068 -4911.5728785847 -1.07E-03
15 Broy./Diag. 0.40E+00 70.9 0.00021253 -4911.5724388890 4.40E-04
16 Broy./Diag. 0.40E+00 71.9 0.00015243 -4911.5720966809 3.42E-04
17 Broy./Diag. 0.40E+00 72.1 0.00009189 -4911.5733910532 -1.29E-03
18 Broy./Diag. 0.40E+00 71.6 0.00012329 -4911.5730229369 3.68E-04
19 Broy./Diag. 0.40E+00 72.9 0.00010266 -4911.5732021117 -1.79E-04
20 Broy./Diag. 0.40E+00 71.0 0.00005285 -4911.5731328283 6.93E-05
21 Broy./Diag. 0.40E+00 71.6 0.00005032 -4911.5734371333 -3.04E-04
22 Broy./Diag. 0.40E+00 72.4 0.00004154 -4911.5733808148 5.63E-05
23 Broy./Diag. 0.40E+00 70.3 0.00002702 -4911.5731456128 2.35E-04
24 Broy./Diag. 0.40E+00 70.3 0.00003729 -4911.5734084900 -2.63E-04
25 Broy./Diag. 0.40E+00 70.8 0.00003276 -4911.5733668892 4.16E-05
26 Broy./Diag. 0.40E+00 66.0 0.00001917 -4911.5733780394 -1.12E-05
27 Broy./Diag. 0.40E+00 71.3 0.00001872 -4911.5732859157 9.21E-05
28 Broy./Diag. 0.40E+00 71.2 0.00001553 -4911.5733308802 -4.50E-05
29 Broy./Diag. 0.40E+00 71.8 0.00000975 -4911.5734037496 -7.29E-05
30 Broy./Diag. 0.40E+00 72.6 0.00001166 -4911.5733135463 9.02E-05
31 Broy./Diag. 0.40E+00 70.8 0.00001315 -4911.5733374295 -2.39E-05
32 Broy./Diag. 0.40E+00 70.5 0.00000816 -4911.5733362662 1.16E-06
33 Broy./Diag. 0.40E+00 72.0 0.00000648 -4911.5733697329 -3.35E-05
34 Broy./Diag. 0.40E+00 66.2 0.00000683 -4911.5733483025 2.14E-05
35 Broy./Diag. 0.40E+00 68.6 0.00000401 -4911.5733222795 2.60E-05
36 Broy./Diag. 0.40E+00 73.4 0.00000475 -4911.5733613491 -3.91E-05
37 Broy./Diag. 0.40E+00 73.5 0.00000534 -4911.5733503560 1.10E-05
38 Broy./Diag. 0.40E+00 71.5 0.00000366 -4911.5733514513 -1.10E-06
39 Broy./Diag. 0.40E+00 72.9 0.00000266 -4911.5733384332 1.30E-05
40 Broy./Diag. 0.40E+00 69.0 0.00000310 -4911.5733496577 -1.12E-05
41 Broy./Diag. 0.40E+00 71.3 0.00000183 -4911.5733598388 -1.02E-05
42 Broy./Diag. 0.40E+00 71.7 0.00000208 -4911.5733432556 1.66E-05
43 Broy./Diag. 0.40E+00 72.5 0.00000267 -4911.5733503405 -7.08E-06
44 Broy./Diag. 0.40E+00 73.3 0.00000192 -4911.5733496981 6.42E-07
45 Broy./Diag. 0.40E+00 73.2 0.00000108 -4911.5733559389 -6.24E-06
46 Broy./Diag. 0.40E+00 71.4 0.00000155 -4911.5733512451 4.69E-06
47 Broy./Diag. 0.40E+00 71.7 0.00000104 -4911.5733467246 4.52E-06
48 Broy./Diag. 0.40E+00 70.4 0.00000097 -4911.5733550915 -8.37E-06
*** SCF run converged in 48 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008197710387
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.64547630651577
Hartree energy: 1781.50188555139039
Exchange-correlation energy: -779.39775716379813
Electronic entropic energy: -0.23261923598422
Fermi energy: 0.08771022258555
Total energy: -4911.57335509148925
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.573354861245207
MD| ***************************************************************************
MD| Step number 316
MD| Time [fs] 632.000000
MD| Conserved quantity [hartree] -0.491125941096E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 3434.414148 647.818827
MD| Energy drift per atom [K] 0.124813453077E+03 0.142734496959E+03
MD| Potential energy [hartree] -0.491157335486E+04 -0.491161919313E+04
MD| Kinetic energy [hartree] 0.313943905185E+00 0.368389639904E+00
MD| Temperature [K] 836.586718 981.671804
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 68.1 0.01521828 -4911.5742446503 -4.91E+03
2 Broy./Diag. 0.40E+00 71.1 0.05131490 -4911.4878742332 8.64E-02
3 Broy./Diag. 0.40E+00 71.6 0.06269037 -4911.7265921699 -2.39E-01
4 Broy./Diag. 0.40E+00 72.0 0.02853529 -4911.4497514045 2.77E-01
5 Broy./Diag. 0.40E+00 71.3 0.00509490 -4911.5741080547 -1.24E-01
6 Broy./Diag. 0.40E+00 71.9 0.00313089 -4911.5705469988 3.56E-03
7 Broy./Diag. 0.40E+00 71.3 0.00189578 -4911.5742517115 -3.70E-03
8 Broy./Diag. 0.40E+00 68.6 0.00175474 -4911.5725539039 1.70E-03
9 Broy./Diag. 0.40E+00 69.1 0.00080332 -4911.5718907366 6.63E-04
10 Broy./Diag. 0.40E+00 72.3 0.00040262 -4911.5747898549 -2.90E-03
11 Broy./Diag. 0.40E+00 51.6 0.00040928 -4911.5732015701 1.59E-03
12 Broy./Diag. 0.40E+00 69.0 0.00041044 -4911.5740641049 -8.63E-04
13 Broy./Diag. 0.40E+00 70.5 0.00025767 -4911.5735987689 4.65E-04
14 Broy./Diag. 0.40E+00 70.1 0.00016472 -4911.5751134087 -1.51E-03
15 Broy./Diag. 0.40E+00 70.3 0.00021074 -4911.5748459946 2.67E-04
16 Broy./Diag. 0.40E+00 70.1 0.00019789 -4911.5745671577 2.79E-04
17 Broy./Diag. 0.40E+00 60.5 0.00008725 -4911.5754375673 -8.70E-04
18 Broy./Diag. 0.40E+00 69.0 0.00014208 -4911.5754166643 2.09E-05
19 Broy./Diag. 0.40E+00 70.2 0.00012442 -4911.5757229650 -3.06E-04
20 Broy./Diag. 0.40E+00 71.0 0.00006252 -4911.5753459538 3.77E-04
21 Broy./Diag. 0.40E+00 70.5 0.00004453 -4911.5756784466 -3.32E-04
22 Broy./Diag. 0.40E+00 70.7 0.00005560 -4911.5757282001 -4.98E-05
23 Broy./Diag. 0.40E+00 70.1 0.00003733 -4911.5755327608 1.95E-04
24 Broy./Diag. 0.40E+00 71.4 0.00004020 -4911.5756329844 -1.00E-04
25 Broy./Diag. 0.40E+00 70.6 0.00003852 -4911.5755930729 3.99E-05
26 Broy./Diag. 0.40E+00 68.8 0.00002078 -4911.5757240332 -1.31E-04
27 Broy./Diag. 0.40E+00 70.4 0.00001435 -4911.5756172211 1.07E-04
28 Broy./Diag. 0.40E+00 70.6 0.00001734 -4911.5756245140 -7.29E-06
29 Broy./Diag. 0.40E+00 72.2 0.00001339 -4911.5756857930 -6.13E-05
30 Broy./Diag. 0.40E+00 70.5 0.00001235 -4911.5756512734 3.45E-05
31 Broy./Diag. 0.40E+00 71.2 0.00001586 -4911.5756692715 -1.80E-05
32 Broy./Diag. 0.40E+00 57.3 0.00000998 -4911.5756206195 4.87E-05
33 Broy./Diag. 0.40E+00 62.4 0.00000593 -4911.5756742497 -5.36E-05
34 Broy./Diag. 0.40E+00 68.7 0.00000799 -4911.5756715705 2.68E-06
35 Broy./Diag. 0.40E+00 66.4 0.00000590 -4911.5756498805 2.17E-05
36 Broy./Diag. 0.40E+00 72.5 0.00000537 -4911.5756690849 -1.92E-05
37 Broy./Diag. 0.40E+00 57.8 0.00000659 -4911.5756609606 8.12E-06
38 Broy./Diag. 0.40E+00 71.2 0.00000456 -4911.5756813135 -2.04E-05
39 Broy./Diag. 0.40E+00 70.6 0.00000287 -4911.5756611932 2.01E-05
40 Broy./Diag. 0.40E+00 71.1 0.00000384 -4911.5756666117 -5.42E-06
41 Broy./Diag. 0.40E+00 71.1 0.00000311 -4911.5756775616 -1.09E-05
42 Broy./Diag. 0.40E+00 71.2 0.00000266 -4911.5756694584 8.10E-06
43 Broy./Diag. 0.40E+00 70.3 0.00000360 -4911.5756762350 -6.78E-06
44 Broy./Diag. 0.40E+00 71.2 0.00000255 -4911.5756680623 8.17E-06
45 Broy./Diag. 0.40E+00 71.3 0.00000142 -4911.5756793601 -1.13E-05
46 Broy./Diag. 0.40E+00 71.8 0.00000197 -4911.5756770011 2.36E-06
47 Broy./Diag. 0.40E+00 72.9 0.00000157 -4911.5756728351 4.17E-06
48 Broy./Diag. 0.40E+00 76.1 0.00000125 -4911.5756789041 -6.07E-06
49 Broy./Diag. 0.40E+00 71.8 0.00000184 -4911.5756758736 3.03E-06
50 Broy./Diag. 0.40E+00 70.9 0.00000145 -4911.5756806742 -4.80E-06
51 Broy./Diag. 0.40E+00 71.9 0.00000080 -4911.5756755732 5.10E-06
*** SCF run converged in 51 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008193518454
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.60978039733618
Hartree energy: 1781.52284560310613
Exchange-correlation energy: -779.38537569887012
Electronic entropic energy: -0.23258531078244
Fermi energy: 0.08766237033055
Total energy: -4911.57567557319726
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.575682832984057
MD| ***************************************************************************
MD| Step number 317
MD| Time [fs] 634.000000
MD| Conserved quantity [hartree] -0.491125319869E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 3580.556038 657.070364
MD| Energy drift per atom [K] 0.137719215453E+03 0.142718675881E+03
MD| Potential energy [hartree] -0.491157568283E+04 -0.491161905587E+04
MD| Kinetic energy [hartree] 0.322484142203E+00 0.368244827608E+00
MD| Temperature [K] 859.344443 981.285914
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 69.3 0.01535474 -4911.5760854891 -4.91E+03
2 Broy./Diag. 0.40E+00 70.8 0.05039651 -4911.4874695257 8.86E-02
3 Broy./Diag. 0.40E+00 71.1 0.06369720 -4911.7356207084 -2.48E-01
4 Broy./Diag. 0.40E+00 71.8 0.03093653 -4911.4371254437 2.98E-01
5 Broy./Diag. 0.40E+00 70.7 0.00612877 -4911.5759778889 -1.39E-01
6 Broy./Diag. 0.40E+00 67.7 0.00315521 -4911.5742231764 1.75E-03
7 Broy./Diag. 0.40E+00 72.2 0.00191128 -4911.5756079041 -1.38E-03
8 Broy./Diag. 0.40E+00 71.4 0.00124369 -4911.5749041336 7.04E-04
9 Broy./Diag. 0.40E+00 71.5 0.00081310 -4911.5741777991 7.26E-04
10 Broy./Diag. 0.40E+00 72.6 0.00048572 -4911.5766749280 -2.50E-03
11 Broy./Diag. 0.40E+00 64.4 0.00022652 -4911.5752635434 1.41E-03
12 Broy./Diag. 0.40E+00 68.1 0.00037236 -4911.5758020689 -5.39E-04
13 Broy./Diag. 0.40E+00 71.3 0.00031773 -4911.5757962542 5.81E-06
14 Broy./Diag. 0.40E+00 71.6 0.00019655 -4911.5773267251 -1.53E-03
15 Broy./Diag. 0.40E+00 71.1 0.00010377 -4911.5766412631 6.85E-04
16 Broy./Diag. 0.40E+00 71.7 0.00009647 -4911.5769666946 -3.25E-04
17 Broy./Diag. 0.40E+00 67.6 0.00009079 -4911.5775617740 -5.95E-04
18 Broy./Diag. 0.40E+00 70.7 0.00006453 -4911.5774724906 8.93E-05
19 Broy./Diag. 0.40E+00 71.7 0.00003641 -4911.5775736328 -1.01E-04
20 Broy./Diag. 0.40E+00 72.0 0.00005568 -4911.5776410956 -6.75E-05
21 Broy./Diag. 0.40E+00 71.7 0.00004224 -4911.5778247050 -1.84E-04
22 Broy./Diag. 0.40E+00 73.4 0.00001512 -4911.5776304671 1.94E-04
23 Broy./Diag. 0.40E+00 72.4 0.00001098 -4911.5777417928 -1.11E-04
24 Broy./Diag. 0.40E+00 72.0 0.00001155 -4911.5777661454 -2.44E-05
25 Broy./Diag. 0.40E+00 70.7 0.00000969 -4911.5777121253 5.40E-05
26 Broy./Diag. 0.40E+00 70.5 0.00000675 -4911.5777258191 -1.37E-05
27 Broy./Diag. 0.40E+00 71.8 0.00000419 -4911.5777477236 -2.19E-05
28 Broy./Diag. 0.40E+00 71.5 0.00000297 -4911.5777149559 3.28E-05
29 Broy./Diag. 0.40E+00 71.5 0.00000479 -4911.5777206214 -5.67E-06
30 Broy./Diag. 0.40E+00 70.2 0.00000548 -4911.5777379117 -1.73E-05
31 Broy./Diag. 0.40E+00 71.1 0.00000302 -4911.5777000674 3.78E-05
32 Broy./Diag. 0.40E+00 71.6 0.00000234 -4911.5777031494 -3.08E-06
33 Broy./Diag. 0.40E+00 71.0 0.00000180 -4911.5777044107 -1.26E-06
34 Broy./Diag. 0.40E+00 70.3 0.00000179 -4911.5776902361 1.42E-05
35 Broy./Diag. 0.40E+00 68.1 0.00000136 -4911.5776910945 -8.58E-07
36 Broy./Diag. 0.40E+00 65.6 0.00000143 -4911.5776909457 1.49E-07
37 Broy./Diag. 0.40E+00 67.1 0.00000121 -4911.5776843757 6.57E-06
38 Broy./Diag. 0.40E+00 66.9 0.00000083 -4911.5776832480 1.13E-06
*** SCF run converged in 38 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008189323569
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.57613091601979
Hartree energy: 1781.54258159493429
Exchange-correlation energy: -779.37348535879028
Electronic entropic energy: -0.23256978772445
Fermi energy: 0.08761236949090
Total energy: -4911.57768324802328
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.577683642130978
MD| ***************************************************************************
MD| Step number 318
MD| Time [fs] 636.000000
MD| Conserved quantity [hartree] -0.491124573362E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 2714.910629 663.541560
MD| Energy drift per atom [K] 0.153227636939E+03 0.142751722929E+03
MD| Potential energy [hartree] -0.491157768364E+04 -0.491161892577E+04
MD| Kinetic energy [hartree] 0.331950022031E+00 0.368130693000E+00
MD| Temperature [K] 884.568788 980.981772
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 67.3 0.01705622 -4911.5782138106 -4.91E+03
2 Broy./Diag. 0.40E+00 71.0 0.04986512 -4911.4804483102 9.78E-02
3 Broy./Diag. 0.40E+00 71.8 0.06580992 -4911.7528651446 -2.72E-01
4 Broy./Diag. 0.40E+00 60.7 0.03447345 -4911.4215409585 3.31E-01
5 Broy./Diag. 0.40E+00 70.9 0.00693925 -4911.5750147694 -1.53E-01
6 Broy./Diag. 0.40E+00 71.6 0.00382184 -4911.5807344983 -5.72E-03
7 Broy./Diag. 0.40E+00 71.7 0.00224131 -4911.5786985843 2.04E-03
8 Broy./Diag. 0.40E+00 73.6 0.00128332 -4911.5756168009 3.08E-03
9 Broy./Diag. 0.40E+00 73.2 0.00078530 -4911.5766362184 -1.02E-03
10 Broy./Diag. 0.40E+00 71.6 0.00058003 -4911.5798594304 -3.22E-03
11 Broy./Diag. 0.40E+00 72.7 0.00023809 -4911.5775464687 2.31E-03
12 Broy./Diag. 0.40E+00 70.1 0.00027282 -4911.5780437476 -4.97E-04
13 Broy./Diag. 0.40E+00 70.0 0.00031974 -4911.5785995593 -5.56E-04
14 Broy./Diag. 0.40E+00 71.4 0.00025255 -4911.5796233352 -1.02E-03
15 Broy./Diag. 0.40E+00 71.9 0.00010983 -4911.5788896829 7.34E-04
16 Broy./Diag. 0.40E+00 72.7 0.00010373 -4911.5796245277 -7.35E-04
17 Broy./Diag. 0.40E+00 71.8 0.00004994 -4911.5798014001 -1.77E-04
18 Broy./Diag. 0.40E+00 69.1 0.00003808 -4911.5797071559 9.42E-05
19 Broy./Diag. 0.40E+00 71.8 0.00004902 -4911.5799576408 -2.50E-04
20 Broy./Diag. 0.40E+00 72.8 0.00004143 -4911.5800404835 -8.28E-05
21 Broy./Diag. 0.40E+00 70.5 0.00002438 -4911.5798996502 1.41E-04
22 Broy./Diag. 0.40E+00 63.2 0.00001258 -4911.5800508163 -1.51E-04
23 Broy./Diag. 0.40E+00 71.7 0.00001109 -4911.5800739177 -2.31E-05
24 Broy./Diag. 0.40E+00 69.0 0.00001278 -4911.5799968776 7.70E-05
25 Broy./Diag. 0.40E+00 71.4 0.00000944 -4911.5800914197 -9.45E-05
26 Broy./Diag. 0.40E+00 71.0 0.00000554 -4911.5800648393 2.66E-05
27 Broy./Diag. 0.40E+00 71.3 0.00000389 -4911.5800235979 4.12E-05
28 Broy./Diag. 0.40E+00 71.6 0.00000463 -4911.5800495441 -2.59E-05
29 Broy./Diag. 0.40E+00 70.3 0.00000385 -4911.5800435254 6.02E-06
30 Broy./Diag. 0.40E+00 70.7 0.00000396 -4911.5800090304 3.45E-05
31 Broy./Diag. 0.40E+00 70.7 0.00000345 -4911.5800365767 -2.75E-05
32 Broy./Diag. 0.40E+00 71.7 0.00000238 -4911.5800207253 1.59E-05
33 Broy./Diag. 0.40E+00 71.3 0.00000248 -4911.5800099425 1.08E-05
34 Broy./Diag. 0.40E+00 73.1 0.00000197 -4911.5800130001 -3.06E-06
35 Broy./Diag. 0.40E+00 72.4 0.00000133 -4911.5800139723 -9.72E-07
36 Broy./Diag. 0.40E+00 71.6 0.00000132 -4911.5800003282 1.36E-05
37 Broy./Diag. 0.40E+00 71.0 0.00000123 -4911.5800053319 -5.00E-06
38 Broy./Diag. 0.40E+00 70.1 0.00000098 -4911.5800042059 1.13E-06
*** SCF run converged in 38 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008184897562
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.54573217863071
Hartree energy: 1781.55999012759730
Exchange-correlation energy: -779.36280920694867
Electronic entropic energy: -0.23257661566828
Fermi energy: 0.08756391314904
Total energy: -4911.58000420585176
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.579999618876172
MD| ***************************************************************************
MD| Step number 319
MD| Time [fs] 638.000000
MD| Conserved quantity [hartree] -0.491124207512E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 2728.671211 670.015320
MD| Energy drift per atom [K] 0.160828045575E+03 0.142808388517E+03
MD| Potential energy [hartree] -0.491157999962E+04 -0.491161880374E+04
MD| Kinetic energy [hartree] 0.337924500560E+00 0.368036002741E+00
MD| Temperature [K] 900.489369 980.729445
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 67.7 0.02033789 -4911.5804490487 -4.91E+03
2 Broy./Diag. 0.40E+00 71.4 0.04178365 -4911.4971613651 8.33E-02
3 Broy./Diag. 0.40E+00 71.6 0.05748323 -4911.7333797579 -2.36E-01
4 Broy./Diag. 0.40E+00 71.0 0.03333737 -4911.4231838845 3.10E-01
5 Broy./Diag. 0.40E+00 71.3 0.00932396 -4911.5851291225 -1.62E-01
6 Broy./Diag. 0.40E+00 70.7 0.00482798 -4911.5784492948 6.68E-03
7 Broy./Diag. 0.40E+00 71.3 0.00218112 -4911.5809937778 -2.54E-03
8 Broy./Diag. 0.40E+00 69.7 0.00118745 -4911.5794517928 1.54E-03
9 Broy./Diag. 0.40E+00 71.9 0.00059908 -4911.5795322102 -8.04E-05
10 Broy./Diag. 0.40E+00 65.7 0.00058748 -4911.5820412017 -2.51E-03
11 Broy./Diag. 0.40E+00 65.5 0.00025752 -4911.5797917168 2.25E-03
12 Broy./Diag. 0.40E+00 68.1 0.00022355 -4911.5805647473 -7.73E-04
13 Broy./Diag. 0.40E+00 71.1 0.00013669 -4911.5812123815 -6.48E-04
14 Broy./Diag. 0.40E+00 69.7 0.00012792 -4911.5817245812 -5.12E-04
15 Broy./Diag. 0.40E+00 64.8 0.00012618 -4911.5814885453 2.36E-04
16 Broy./Diag. 0.40E+00 65.5 0.00011093 -4911.5822026139 -7.14E-04
17 Broy./Diag. 0.40E+00 65.5 0.00007604 -4911.5822990268 -9.64E-05
18 Broy./Diag. 0.40E+00 60.3 0.00003908 -4911.5822787247 2.03E-05
19 Broy./Diag. 0.40E+00 69.5 0.00003045 -4911.5823409750 -6.23E-05
20 Broy./Diag. 0.40E+00 70.6 0.00002853 -4911.5825684800 -2.28E-04
21 Broy./Diag. 0.40E+00 72.4 0.00001769 -4911.5823470595 2.21E-04
22 Broy./Diag. 0.40E+00 71.2 0.00001358 -4911.5825112996 -1.64E-04
23 Broy./Diag. 0.40E+00 71.3 0.00000979 -4911.5825212909 -9.99E-06
24 Broy./Diag. 0.40E+00 71.0 0.00000953 -4911.5824898609 3.14E-05
25 Broy./Diag. 0.40E+00 69.8 0.00001011 -4911.5825009666 -1.11E-05
26 Broy./Diag. 0.40E+00 70.3 0.00000750 -4911.5825600578 -5.91E-05
27 Broy./Diag. 0.40E+00 71.6 0.00000640 -4911.5824922716 6.78E-05
28 Broy./Diag. 0.40E+00 71.1 0.00000623 -4911.5825216311 -2.94E-05
29 Broy./Diag. 0.40E+00 72.2 0.00000397 -4911.5825170342 4.60E-06
30 Broy./Diag. 0.40E+00 71.2 0.00000268 -4911.5824975039 1.95E-05
31 Broy./Diag. 0.40E+00 70.4 0.00000367 -4911.5824939909 3.51E-06
32 Broy./Diag. 0.40E+00 70.3 0.00000353 -4911.5825066066 -1.26E-05
33 Broy./Diag. 0.40E+00 71.7 0.00000233 -4911.5824802605 2.63E-05
34 Broy./Diag. 0.40E+00 70.0 0.00000213 -4911.5824900105 -9.75E-06
35 Broy./Diag. 0.40E+00 71.6 0.00000220 -4911.5824835030 6.51E-06
36 Broy./Diag. 0.40E+00 65.6 0.00000171 -4911.5824788914 4.61E-06
37 Broy./Diag. 0.40E+00 69.0 0.00000157 -4911.5824746374 4.25E-06
38 Broy./Diag. 0.40E+00 71.7 0.00000113 -4911.5824798813 -5.24E-06
39 Broy./Diag. 0.40E+00 71.0 0.00000104 -4911.5824690532 1.08E-05
40 Broy./Diag. 0.40E+00 65.3 0.00000072 -4911.5824730693 -4.02E-06
*** SCF run converged in 40 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008180912134
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.52037597040908
Hartree energy: 1781.57420460125400
Exchange-correlation energy: -779.35408630896950
Electronic entropic energy: -0.23262662063696
Fermi energy: 0.08751844824866
Total energy: -4911.58247306930207
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.582472897191110
MD| ***************************************************************************
MD| Step number 320
MD| Time [fs] 640.000000
MD| Conserved quantity [hartree] -0.491122839941E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 2822.737441 676.742577
MD| Energy drift per atom [K] 0.189238852806E+03 0.142953483718E+03
MD| Potential energy [hartree] -0.491158247290E+04 -0.491161869021E+04
MD| Kinetic energy [hartree] 0.354073489473E+00 0.367992369887E+00
MD| Temperature [K] 943.522628 980.613173
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 67.2 0.02201094 -4911.5820122758 -4.91E+03
2 Broy./Diag. 0.40E+00 69.2 0.03521494 -4911.5111853055 7.08E-02
3 Broy./Diag. 0.40E+00 70.3 0.04830862 -4911.7331839026 -2.22E-01
4 Broy./Diag. 0.40E+00 71.4 0.02908898 -4911.4231443673 3.10E-01
5 Broy./Diag. 0.40E+00 71.0 0.00940301 -4911.5917545691 -1.69E-01
6 Broy./Diag. 0.40E+00 72.0 0.00503248 -4911.5787808910 1.30E-02
7 Broy./Diag. 0.40E+00 71.5 0.00195704 -4911.5823121774 -3.53E-03
8 Broy./Diag. 0.40E+00 71.1 0.00109498 -4911.5826143443 -3.02E-04
9 Broy./Diag. 0.40E+00 69.9 0.00029831 -4911.5818311791 7.83E-04
10 Broy./Diag. 0.40E+00 70.8 0.00049197 -4911.5828414575 -1.01E-03
11 Broy./Diag. 0.40E+00 68.4 0.00031168 -4911.5819365475 9.05E-04
12 Broy./Diag. 0.40E+00 70.7 0.00028849 -4911.5822958326 -3.59E-04
13 Broy./Diag. 0.40E+00 71.2 0.00020125 -4911.5834716788 -1.18E-03
14 Broy./Diag. 0.40E+00 71.2 0.00012157 -4911.5831072888 3.64E-04
15 Broy./Diag. 0.40E+00 71.9 0.00010479 -4911.5835579138 -4.51E-04
16 Broy./Diag. 0.40E+00 71.8 0.00009979 -4911.5836770460 -1.19E-04
17 Broy./Diag. 0.40E+00 72.0 0.00005566 -4911.5841071199 -4.30E-04
18 Broy./Diag. 0.40E+00 71.4 0.00005683 -4911.5839297100 1.77E-04
19 Broy./Diag. 0.40E+00 70.0 0.00004669 -4911.5841526319 -2.23E-04
20 Broy./Diag. 0.40E+00 70.8 0.00002089 -4911.5841234608 2.92E-05
21 Broy./Diag. 0.40E+00 65.1 0.00002487 -4911.5841804184 -5.70E-05
22 Broy./Diag. 0.40E+00 66.8 0.00001863 -4911.5841278578 5.26E-05
23 Broy./Diag. 0.40E+00 71.0 0.00001041 -4911.5842598529 -1.32E-04
24 Broy./Diag. 0.40E+00 72.1 0.00001177 -4911.5842019099 5.79E-05
25 Broy./Diag. 0.40E+00 71.1 0.00001276 -4911.5842230752 -2.12E-05
26 Broy./Diag. 0.40E+00 71.9 0.00000699 -4911.5842275976 -4.52E-06
27 Broy./Diag. 0.40E+00 70.7 0.00000596 -4911.5842348017 -7.20E-06
28 Broy./Diag. 0.40E+00 69.9 0.00000540 -4911.5842069770 2.78E-05
29 Broy./Diag. 0.40E+00 71.0 0.00000439 -4911.5842426630 -3.57E-05
30 Broy./Diag. 0.40E+00 70.6 0.00000283 -4911.5842094539 3.32E-05
31 Broy./Diag. 0.40E+00 70.1 0.00000356 -4911.5842128683 -3.41E-06
32 Broy./Diag. 0.40E+00 68.4 0.00000375 -4911.5842062399 6.63E-06
33 Broy./Diag. 0.40E+00 71.3 0.00000235 -4911.5842090545 -2.81E-06
34 Broy./Diag. 0.40E+00 71.2 0.00000231 -4911.5841969740 1.21E-05
35 Broy./Diag. 0.40E+00 72.0 0.00000239 -4911.5842036764 -6.70E-06
36 Broy./Diag. 0.40E+00 69.5 0.00000172 -4911.5841922896 1.14E-05
37 Broy./Diag. 0.40E+00 71.1 0.00000108 -4911.5841956054 -3.32E-06
38 Broy./Diag. 0.40E+00 71.0 0.00000110 -4911.5841879984 7.61E-06
39 Broy./Diag. 0.40E+00 71.3 0.00000108 -4911.5841906039 -2.61E-06
40 Broy./Diag. 0.40E+00 71.7 0.00000094 -4911.5841874933 3.11E-06
*** SCF run converged in 40 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008178316016
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.50265134055917
Hartree energy: 1781.58419119632140
Exchange-correlation energy: -779.34794618121509
Electronic entropic energy: -0.23274313000828
Fermi energy: 0.08747623222288
Total energy: -4911.58418749334760
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.584188060071938
MD| ***************************************************************************
MD| Step number 321
MD| Time [fs] 642.000000
MD| Conserved quantity [hartree] -0.491122555532E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 2857.483475 683.536162
MD| Energy drift per atom [K] 0.195147353988E+03 0.143116081445E+03
MD| Potential energy [hartree] -0.491158418806E+04 -0.491161858273E+04
MD| Kinetic energy [hartree] 0.358632744449E+00 0.367963212176E+00
MD| Temperature [K] 955.671971 980.535475
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 69.4 0.02073974 -4911.5829916522 -4.91E+03
2 Broy./Diag. 0.40E+00 71.6 0.03661292 -4911.5280755520 5.49E-02
3 Broy./Diag. 0.40E+00 72.0 0.05117140 -4911.7036550613 -1.76E-01
4 Broy./Diag. 0.40E+00 69.7 0.03015452 -4911.4375166409 2.66E-01
5 Broy./Diag. 0.40E+00 71.7 0.00721485 -4911.5922559163 -1.55E-01
6 Broy./Diag. 0.40E+00 67.0 0.00505218 -4911.5820326749 1.02E-02
7 Broy./Diag. 0.40E+00 67.4 0.00204294 -4911.5830687820 -1.04E-03
8 Broy./Diag. 0.40E+00 70.4 0.00104569 -4911.5838977251 -8.29E-04
9 Broy./Diag. 0.40E+00 70.5 0.00059177 -4911.5832208456 6.77E-04
10 Broy./Diag. 0.40E+00 70.5 0.00058646 -4911.5833914066 -1.71E-04
11 Broy./Diag. 0.40E+00 71.0 0.00016737 -4911.5833237875 6.76E-05
12 Broy./Diag. 0.40E+00 69.3 0.00020242 -4911.5840769039 -7.53E-04
13 Broy./Diag. 0.40E+00 70.0 0.00014694 -4911.5835711297 5.06E-04
14 Broy./Diag. 0.40E+00 71.6 0.00007659 -4911.5845368033 -9.66E-04
15 Broy./Diag. 0.40E+00 71.2 0.00013995 -4911.5845544538 -1.77E-05
16 Broy./Diag. 0.40E+00 54.9 0.00011731 -4911.5845973992 -4.29E-05
17 Broy./Diag. 0.40E+00 71.0 0.00006309 -4911.5849533364 -3.56E-04
18 Broy./Diag. 0.40E+00 70.8 0.00004268 -4911.5850496727 -9.63E-05
19 Broy./Diag. 0.40E+00 71.3 0.00003495 -4911.5848731772 1.76E-04
20 Broy./Diag. 0.40E+00 71.6 0.00002131 -4911.5851575210 -2.84E-04
21 Broy./Diag. 0.40E+00 75.8 0.00002101 -4911.5850822486 7.53E-05
22 Broy./Diag. 0.40E+00 70.9 0.00002306 -4911.5850964064 -1.42E-05
23 Broy./Diag. 0.40E+00 71.6 0.00001234 -4911.5851422768 -4.59E-05
24 Broy./Diag. 0.40E+00 71.3 0.00000852 -4911.5851431610 -8.84E-07
25 Broy./Diag. 0.40E+00 71.9 0.00001108 -4911.5851119975 3.12E-05
26 Broy./Diag. 0.40E+00 71.6 0.00000413 -4911.5851623658 -5.04E-05
27 Broy./Diag. 0.40E+00 72.2 0.00000448 -4911.5851531076 9.26E-06
28 Broy./Diag. 0.40E+00 71.5 0.00000645 -4911.5851366839 1.64E-05
29 Broy./Diag. 0.40E+00 69.8 0.00000546 -4911.5851506204 -1.39E-05
30 Broy./Diag. 0.40E+00 70.4 0.00000253 -4911.5851472829 3.34E-06
31 Broy./Diag. 0.40E+00 74.4 0.00000386 -4911.5851327308 1.46E-05
32 Broy./Diag. 0.40E+00 58.9 0.00000191 -4911.5851397813 -7.05E-06
33 Broy./Diag. 0.40E+00 67.1 0.00000217 -4911.5851370692 2.71E-06
34 Broy./Diag. 0.40E+00 70.4 0.00000241 -4911.5851213812 1.57E-05
35 Broy./Diag. 0.40E+00 70.6 0.00000204 -4911.5851281050 -6.72E-06
36 Broy./Diag. 0.40E+00 71.4 0.00000119 -4911.5851244274 3.68E-06
37 Broy./Diag. 0.40E+00 71.1 0.00000144 -4911.5851178159 6.61E-06
38 Broy./Diag. 0.40E+00 69.2 0.00000094 -4911.5851202449 -2.43E-06
*** SCF run converged in 38 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008176887245
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.48974542695214
Hartree energy: 1781.59153968604005
Exchange-correlation energy: -779.34315685592105
Electronic entropic energy: -0.23290776327869
Fermi energy: 0.08743655663308
Total energy: -4911.58512024493484
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.585115245512497
MD| ***************************************************************************
MD| Step number 322
MD| Time [fs] 644.000000
MD| Conserved quantity [hartree] -0.491124267475E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 2710.039147 689.829650
MD| Energy drift per atom [K] 0.159582331165E+03 0.143167218866E+03
MD| Potential energy [hartree] -0.491158511525E+04 -0.491161847879E+04
MD| Kinetic energy [hartree] 0.342440495175E+00 0.367883949079E+00
MD| Temperature [K] 912.523433 980.324257
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 68.1 0.01835744 -4911.5837304900 -4.91E+03
2 Broy./Diag. 0.40E+00 70.7 0.03357825 -4911.5395888305 4.41E-02
3 Broy./Diag. 0.40E+00 70.0 0.04523095 -4911.6881065289 -1.49E-01
4 Broy./Diag. 0.40E+00 72.5 0.02704176 -4911.4663823046 2.22E-01
5 Broy./Diag. 0.40E+00 70.8 0.00897108 -4911.5972479776 -1.31E-01
6 Broy./Diag. 0.40E+00 67.3 0.00507600 -4911.5745425548 2.27E-02
7 Broy./Diag. 0.40E+00 70.6 0.00152835 -4911.5845322836 -9.99E-03
8 Broy./Diag. 0.40E+00 66.6 0.00108326 -4911.5849928210 -4.61E-04
9 Broy./Diag. 0.40E+00 70.8 0.00048191 -4911.5844744970 5.18E-04
10 Broy./Diag. 0.40E+00 69.0 0.00052895 -4911.5836564702 8.18E-04
11 Broy./Diag. 0.40E+00 71.6 0.00019157 -4911.5844585454 -8.02E-04
12 Broy./Diag. 0.40E+00 72.3 0.00023439 -4911.5853675097 -9.09E-04
13 Broy./Diag. 0.40E+00 71.5 0.00012163 -4911.5844651515 9.02E-04
14 Broy./Diag. 0.40E+00 72.3 0.00011690 -4911.5850600062 -5.95E-04
15 Broy./Diag. 0.40E+00 71.9 0.00014131 -4911.5858384288 -7.78E-04
16 Broy./Diag. 0.40E+00 71.5 0.00008879 -4911.5851888063 6.50E-04
17 Broy./Diag. 0.40E+00 70.3 0.00007310 -4911.5855317652 -3.43E-04
18 Broy./Diag. 0.40E+00 71.2 0.00004872 -4911.5857600484 -2.28E-04
19 Broy./Diag. 0.40E+00 63.1 0.00002822 -4911.5855990256 1.61E-04
20 Broy./Diag. 0.40E+00 66.0 0.00001759 -4911.5857579516 -1.59E-04
21 Broy./Diag. 0.40E+00 71.0 0.00001623 -4911.5858325907 -7.46E-05
22 Broy./Diag. 0.40E+00 71.5 0.00002108 -4911.5857538459 7.87E-05
23 Broy./Diag. 0.40E+00 71.6 0.00001222 -4911.5858267709 -7.29E-05
24 Broy./Diag. 0.40E+00 71.4 0.00001008 -4911.5858226782 4.09E-06
25 Broy./Diag. 0.40E+00 69.6 0.00000790 -4911.5858149173 7.76E-06
26 Broy./Diag. 0.40E+00 69.7 0.00000438 -4911.5858276862 -1.28E-05
27 Broy./Diag. 0.40E+00 72.7 0.00000449 -4911.5858214092 6.28E-06
28 Broy./Diag. 0.40E+00 71.7 0.00000472 -4911.5858255955 -4.19E-06
29 Broy./Diag. 0.40E+00 71.4 0.00000471 -4911.5858196739 5.92E-06
30 Broy./Diag. 0.40E+00 66.5 0.00000307 -4911.5858172698 2.40E-06
31 Broy./Diag. 0.40E+00 70.8 0.00000236 -4911.5858178364 -5.67E-07
32 Broy./Diag. 0.40E+00 65.6 0.00000187 -4911.5858132566 4.58E-06
33 Broy./Diag. 0.40E+00 71.8 0.00000190 -4911.5858073426 5.91E-06
34 Broy./Diag. 0.40E+00 69.7 0.00000207 -4911.5858115068 -4.16E-06
35 Broy./Diag. 0.40E+00 71.0 0.00000183 -4911.5858017935 9.71E-06
36 Broy./Diag. 0.40E+00 71.4 0.00000127 -4911.5858016953 9.82E-08
37 Broy./Diag. 0.40E+00 71.6 0.00000098 -4911.5858026308 -9.35E-07
*** SCF run converged in 37 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008175407016
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.48015118973490
Hartree energy: 1781.59711782454769
Exchange-correlation energy: -779.33964617744755
Electronic entropic energy: -0.23308469787665
Fermi energy: 0.08740246311021
Total energy: -4911.58580263083240
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.585794495435039
MD| ***************************************************************************
MD| Step number 323
MD| Time [fs] 646.000000
MD| Conserved quantity [hartree] -0.491123676146E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 2633.865602 695.848337
MD| Energy drift per atom [K] 0.171866974330E+03 0.143256072598E+03
MD| Potential energy [hartree] -0.491158579450E+04 -0.491161837760E+04
MD| Kinetic energy [hartree] 0.349033030959E+00 0.367825587104E+00
MD| Temperature [K] 930.090991 980.168736
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 69.9 0.01944748 -4911.5846959651 -4.91E+03
2 Broy./Diag. 0.40E+00 72.4 0.03496882 -4911.5481082228 3.66E-02
3 Broy./Diag. 0.40E+00 71.4 0.04110206 -4911.6935962614 -1.45E-01
4 Broy./Diag. 0.40E+00 72.1 0.02224756 -4911.4770410725 2.17E-01
5 Broy./Diag. 0.40E+00 69.9 0.00981067 -4911.6036145578 -1.27E-01
6 Broy./Diag. 0.40E+00 72.2 0.00588529 -4911.5680482954 3.56E-02
7 Broy./Diag. 0.40E+00 50.1 0.00187766 -4911.5850959420 -1.70E-02
8 Broy./Diag. 0.40E+00 68.5 0.00132881 -4911.5903748015 -5.28E-03
9 Broy./Diag. 0.40E+00 71.4 0.00060445 -4911.5854132072 4.96E-03
10 Broy./Diag. 0.40E+00 72.1 0.00055395 -4911.5852738198 1.39E-04
11 Broy./Diag. 0.40E+00 70.3 0.00015575 -4911.5857317573 -4.58E-04
12 Broy./Diag. 0.40E+00 71.1 0.00018655 -4911.5865866396 -8.55E-04
13 Broy./Diag. 0.40E+00 70.6 0.00011334 -4911.5855690252 1.02E-03
14 Broy./Diag. 0.40E+00 70.5 0.00009035 -4911.5864762211 -9.07E-04
15 Broy./Diag. 0.40E+00 71.3 0.00015222 -4911.5861290024 3.47E-04
16 Broy./Diag. 0.40E+00 72.4 0.00012783 -4911.5866053564 -4.76E-04
17 Broy./Diag. 0.40E+00 72.4 0.00005960 -4911.5865530179 5.23E-05
18 Broy./Diag. 0.40E+00 72.4 0.00002277 -4911.5866579287 -1.05E-04
19 Broy./Diag. 0.40E+00 72.0 0.00002295 -4911.5866264867 3.14E-05
20 Broy./Diag. 0.40E+00 72.0 0.00002272 -4911.5867090050 -8.25E-05
21 Broy./Diag. 0.40E+00 72.7 0.00001671 -4911.5867309226 -2.19E-05
22 Broy./Diag. 0.40E+00 70.1 0.00002088 -4911.5867001448 3.08E-05
23 Broy./Diag. 0.40E+00 71.8 0.00001272 -4911.5867652651 -6.51E-05
24 Broy./Diag. 0.40E+00 72.3 0.00001196 -4911.5867543889 1.09E-05
25 Broy./Diag. 0.40E+00 73.2 0.00000908 -4911.5867368334 1.76E-05
26 Broy./Diag. 0.40E+00 71.7 0.00000558 -4911.5867702953 -3.35E-05
27 Broy./Diag. 0.40E+00 72.1 0.00000424 -4911.5867495663 2.07E-05
28 Broy./Diag. 0.40E+00 71.9 0.00000438 -4911.5867655284 -1.60E-05
29 Broy./Diag. 0.40E+00 71.5 0.00000374 -4911.5867583262 7.20E-06
30 Broy./Diag. 0.40E+00 69.6 0.00000394 -4911.5867585906 -2.64E-07
31 Broy./Diag. 0.40E+00 70.3 0.00000296 -4911.5867541306 4.46E-06
32 Broy./Diag. 0.40E+00 73.4 0.00000246 -4911.5867577255 -3.59E-06
33 Broy./Diag. 0.40E+00 69.9 0.00000170 -4911.5867480116 9.71E-06
34 Broy./Diag. 0.40E+00 71.7 0.00000143 -4911.5867546098 -6.60E-06
35 Broy./Diag. 0.40E+00 72.2 0.00000162 -4911.5867477166 6.89E-06
36 Broy./Diag. 0.40E+00 71.9 0.00000141 -4911.5867488812 -1.16E-06
37 Broy./Diag. 0.40E+00 72.8 0.00000141 -4911.5867465140 2.37E-06
38 Broy./Diag. 0.40E+00 71.7 0.00000106 -4911.5867467325 -2.18E-07
39 Broy./Diag. 0.40E+00 70.3 0.00000077 -4911.5867425682 4.16E-06
*** SCF run converged in 39 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008173888986
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.47509852451230
Hartree energy: 1781.59987766988706
Exchange-correlation energy: -779.33810929757840
Electronic entropic energy: -0.23326871104601
Fermi energy: 0.08737814758163
Total energy: -4911.58674256824634
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.586741910175078
MD| ***************************************************************************
MD| Step number 324
MD| Time [fs] 648.000000
MD| Conserved quantity [hartree] -0.491124816916E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 2804.153595 702.355452
MD| Energy drift per atom [K] 0.148167882257E+03 0.143271232505E+03
MD| Potential energy [hartree] -0.491158674191E+04 -0.491161827996E+04
MD| Kinetic energy [hartree] 0.338572747143E+00 0.367735300561E+00
MD| Temperature [K] 902.216793 979.928144
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
-------------- next part --------------
DBCSR| CPU Multiplication driver BLAS
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Maximum elements for images UNLIMITED
DBCSR| Multiplicative factor virtual images 1
DBCSR| Use multiplication densification T
DBCSR| Multiplication size stacks 3
DBCSR| Use memory pool for CPU allocation F
DBCSR| Number of 3D layers SINGLE
DBCSR| Use MPI memory allocation F
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
DBCSR| MPI: My node id 0
DBCSR| MPI: Number of nodes 108
DBCSR| OMP: Current number of threads 1
DBCSR| OMP: Max number of threads 1
DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00
**** **** ****** ** PROGRAM STARTED AT 2022-05-13 08:52:22.108
***** ** *** *** ** PROGRAM STARTED ON acc104
** **** ****** PROGRAM STARTED BY icre12895
***** ** ** ** ** PROGRAM PROCESS ID 146572
**** ** ******* ** PROGRAM STARTED IN /ws/icre12/copy/AIMD/NONE-WITHOUT/CON
T/Test2/Test2/P3
CP2K| version string: CP2K version 8.1
CP2K| source code revision number: git:0b61f2f
CP2K| cp2kflags: omp fftw3 elpa parallel mpi3 scalapack
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Wed Mar 9 08:35:11 CET 2022
CP2K| Program compiled on acc101
CP2K| Program compiled for Linux-x86-64-gfortran-turg
CP2K| Data directory path /home/icre12895/cp2k/data
CP2K| Input file name AU_AIMD.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_MOLOPT
GLOBAL| Potential file name GTH_POTENTIALS
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name AU_AIMD
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. ELPA
GLOBAL| Run type MD
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Global print level LOW
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 108
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name Intel(R) Xeon(R) Gold 6254 CPU @ 3.10GHz
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 196524180 196516100 196524180 196518793
MEMORY| MemFree 185674892 185674892 186397172 186147700
MEMORY| Buffers 612064 612064 618640 615693
MEMORY| Cached 2068656 1408012 2068656 1628741
MEMORY| Slab 622872 571044 622872 590954
MEMORY| SReclaimable 296024 296024 302164 299670
MEMORY| MemLikelyFree 188651636 188651636 188724648 188691805
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000 - 2020) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
*******************************************************************************
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 2
- Atoms: 152
- Shell sets: 152
- Shells: 1048
- Primitive Cartesian functions: 760
- Cartesian basis functions: 4432
- Spherical basis functions: 3704
Maximum angular momentum of- Orbital basis functions: 3
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 4
MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom
Atom Kind Element X Y Z Z(eff) Mass
1 1 Au 79 0.000000 0.000000 0.000000 11.0000 196.9666
2 1 Au 79 0.000000 2.950430 0.000000 11.0000 196.9666
3 1 Au 79 0.000000 5.900860 0.000000 11.0000 196.9666
4 1 Au 79 8.851290 0.000000 0.000000 11.0000 196.9666
5 1 Au 79 8.851290 2.950430 0.000000 11.0000 196.9666
6 1 Au 79 8.851290 5.900860 0.000000 11.0000 196.9666
7 1 Au 79 0.000000 8.851290 0.000000 11.0000 196.9666
8 1 Au 79 0.000000 11.801720 0.000000 11.0000 196.9666
9 1 Au 79 0.000000 14.752150 0.000000 11.0000 196.9666
10 1 Au 79 8.851290 8.851290 0.000000 11.0000 196.9666
11 1 Au 79 8.851290 11.801720 0.000000 11.0000 196.9666
12 1 Au 79 8.851290 14.752150 0.000000 11.0000 196.9666
13 1 Au 79 2.458690 1.475210 0.695420 11.0000 196.9666
14 1 Au 79 2.458690 4.425650 0.695420 11.0000 196.9666
15 1 Au 79 2.458690 7.376070 0.695420 11.0000 196.9666
16 1 Au 79 11.309980 1.475210 0.695420 11.0000 196.9666
17 1 Au 79 11.309980 4.425650 0.695420 11.0000 196.9666
18 1 Au 79 11.309980 7.376070 0.695420 11.0000 196.9666
19 1 Au 79 2.458690 10.326500 0.695420 11.0000 196.9666
20 1 Au 79 2.458690 13.276940 0.695420 11.0000 196.9666
21 1 Au 79 2.458690 16.227360 0.695420 11.0000 196.9666
22 1 Au 79 11.309980 10.326500 0.695420 11.0000 196.9666
23 1 Au 79 11.309980 13.276940 0.695420 11.0000 196.9666
24 1 Au 79 11.309980 16.227360 0.695420 11.0000 196.9666
25 1 Au 79 4.917380 0.000000 1.390850 11.0000 196.9666
26 1 Au 79 4.917380 2.950430 1.390850 11.0000 196.9666
27 1 Au 79 4.917380 5.900860 1.390850 11.0000 196.9666
28 1 Au 79 13.768670 0.000000 1.390850 11.0000 196.9666
29 1 Au 79 13.768670 2.950430 1.390850 11.0000 196.9666
30 1 Au 79 13.768670 5.900860 1.390850 11.0000 196.9666
31 1 Au 79 4.917380 8.851290 1.390850 11.0000 196.9666
32 1 Au 79 4.917380 11.801720 1.390850 11.0000 196.9666
33 1 Au 79 4.917380 14.752150 1.390850 11.0000 196.9666
34 1 Au 79 13.768670 8.851290 1.390850 11.0000 196.9666
35 1 Au 79 13.768670 11.801720 1.390850 11.0000 196.9666
36 1 Au 79 13.768670 14.752150 1.390850 11.0000 196.9666
37 1 Au 79 7.376070 1.475210 2.086270 11.0000 196.9666
38 1 Au 79 7.376070 4.425650 2.086270 11.0000 196.9666
39 1 Au 79 7.376070 7.376070 2.086270 11.0000 196.9666
40 1 Au 79 16.227360 1.475210 2.086270 11.0000 196.9666
41 1 Au 79 16.227360 4.425650 2.086270 11.0000 196.9666
42 1 Au 79 16.227360 7.376070 2.086270 11.0000 196.9666
43 1 Au 79 7.376070 10.326500 2.086270 11.0000 196.9666
44 1 Au 79 7.376070 13.276940 2.086270 11.0000 196.9666
45 1 Au 79 7.376070 16.227360 2.086270 11.0000 196.9666
46 1 Au 79 16.227360 10.326500 2.086270 11.0000 196.9666
47 1 Au 79 16.227360 13.276940 2.086270 11.0000 196.9666
48 1 Au 79 16.227360 16.227360 2.086270 11.0000 196.9666
49 1 Au 79 0.983480 0.000000 2.781690 11.0000 196.9666
50 1 Au 79 0.983480 2.950430 2.781690 11.0000 196.9666
51 1 Au 79 0.983480 5.900860 2.781690 11.0000 196.9666
52 1 Au 79 9.834770 0.000000 2.781690 11.0000 196.9666
53 1 Au 79 9.834770 2.950430 2.781690 11.0000 196.9666
54 1 Au 79 9.834770 5.900860 2.781690 11.0000 196.9666
55 1 Au 79 0.983480 8.851290 2.781690 11.0000 196.9666
56 1 Au 79 0.983480 11.801720 2.781690 11.0000 196.9666
57 1 Au 79 0.983480 14.752150 2.781690 11.0000 196.9666
58 1 Au 79 9.834770 8.851290 2.781690 11.0000 196.9666
59 1 Au 79 9.834770 11.801720 2.781690 11.0000 196.9666
60 1 Au 79 9.834770 14.752150 2.781690 11.0000 196.9666
61 1 Au 79 3.442170 1.475210 3.477110 11.0000 196.9666
62 1 Au 79 3.442170 4.425650 3.477110 11.0000 196.9666
63 1 Au 79 3.442170 7.376070 3.477110 11.0000 196.9666
64 1 Au 79 12.293460 1.475210 3.477110 11.0000 196.9666
65 1 Au 79 12.293460 4.425650 3.477110 11.0000 196.9666
66 1 Au 79 12.293460 7.376070 3.477110 11.0000 196.9666
67 1 Au 79 3.442170 10.326500 3.477110 11.0000 196.9666
68 1 Au 79 3.442170 13.276940 3.477110 11.0000 196.9666
69 1 Au 79 3.442170 16.227360 3.477110 11.0000 196.9666
70 1 Au 79 12.293460 10.326500 3.477110 11.0000 196.9666
71 1 Au 79 12.293460 13.276940 3.477110 11.0000 196.9666
72 1 Au 79 12.293460 16.227360 3.477110 11.0000 196.9666
73 1 Au 79 6.415928 0.555548 5.532292 11.0000 196.9666
74 1 Au 79 8.512418 1.791718 4.771913 11.0000 196.9666
75 1 Au 79 5.822507 5.975053 4.358551 11.0000 196.9666
76 1 Au 79 14.679715 0.072698 4.760705 11.0000 196.9666
77 1 Au 79 15.623165 2.885212 4.515679 11.0000 196.9666
78 1 Au 79 14.544703 6.073237 4.203011 11.0000 196.9666
79 1 Au 79 6.211843 8.873703 4.519016 11.0000 196.9666
80 1 Au 79 5.812526 11.707041 4.245975 11.0000 196.9666
81 1 Au 79 5.913335 14.824753 4.329605 11.0000 196.9666
82 1 Au 79 15.711661 8.976389 4.716413 11.0000 196.9666
83 1 Au 79 13.985497 14.481799 5.504216 11.0000 196.9666
84 1 Au 79 14.292777 16.031737 7.796497 11.0000 196.9666
85 1 Au 79 11.466068 2.798381 5.863533 11.0000 196.9666
86 1 Au 79 8.218541 4.581049 4.908678 11.0000 196.9666
87 1 Au 79 8.395566 7.348805 4.914019 11.0000 196.9666
88 1 Au 79 20.549517 1.445724 6.357766 11.0000 196.9666
89 1 Au 79 17.913809 2.327357 5.957669 11.0000 196.9666
90 1 Au 79 18.254738 7.810007 5.411459 11.0000 196.9666
91 1 Au 79 8.713141 10.448851 4.957513 11.0000 196.9666
92 1 Au 79 8.256229 13.436957 4.890879 11.0000 196.9666
93 1 Au 79 8.867779 16.294129 5.617162 11.0000 196.9666
94 1 Au 79 18.299009 10.652529 5.227576 11.0000 196.9666
95 1 Au 79 14.862702 12.027526 4.344088 11.0000 196.9666
96 1 Au 79 18.696340 16.789949 5.391270 11.0000 196.9666
97 1 Au 79 6.841118 -1.869261 6.958792 11.0000 196.9666
98 1 Au 79 6.079079 2.933967 4.109727 11.0000 196.9666
99 1 Au 79 8.459777 3.965741 7.620268 11.0000 196.9666
100 1 Au 79 11.667235 -0.134873 6.053265 11.0000 196.9666
101 1 Au 79 13.868180 1.884801 6.715222 11.0000 196.9666
102 1 Au 79 10.945105 5.663626 5.616268 11.0000 196.9666
103 1 Au 79 3.605057 11.767587 6.116718 11.0000 196.9666
104 1 Au 79 5.843603 10.571946 9.633916 11.0000 196.9666
105 1 Au 79 3.896651 14.401025 6.035808 11.0000 196.9666
106 1 Au 79 10.794663 9.010258 5.931625 11.0000 196.9666
107 1 Au 79 9.815273 11.991229 7.049481 11.0000 196.9666
108 1 Au 79 10.991822 14.228518 5.930362 11.0000 196.9666
109 1 Au 79 5.511493 3.603162 6.711740 11.0000 196.9666
110 1 Au 79 2.229483 4.251789 8.098484 11.0000 196.9666
111 1 Au 79 4.092066 5.868865 8.690962 11.0000 196.9666
112 1 Au 79 16.679224 0.123015 7.226279 11.0000 196.9666
113 1 Au 79 9.221116 6.808327 7.645888 11.0000 196.9666
114 1 Au 79 13.331268 9.084927 5.812120 11.0000 196.9666
115 1 Au 79 2.345442 7.811076 7.867107 11.0000 196.9666
116 1 Au 79 4.070014 13.446516 8.723742 11.0000 196.9666
117 1 Au 79 6.392973 12.255000 6.905308 11.0000 196.9666
118 1 Au 79 14.485278 9.051157 8.341815 11.0000 196.9666
119 1 Au 79 12.248287 11.745630 5.950150 11.0000 196.9666
120 1 Au 79 12.287111 18.609520 8.879239 11.0000 196.9666
121 1 Au 79 9.655841 1.333345 7.299200 11.0000 196.9666
122 1 Au 79 6.594158 0.944021 8.272852 11.0000 196.9666
123 1 Au 79 6.709191 4.019657 9.952832 11.0000 196.9666
124 1 Au 79 18.537474 -1.806420 7.791710 11.0000 196.9666
125 1 Au 79 15.900149 4.104540 7.874069 11.0000 196.9666
126 1 Au 79 17.397917 5.195576 5.899069 11.0000 196.9666
127 1 Au 79 6.771241 7.623395 9.437655 11.0000 196.9666
128 1 Au 79 5.313750 9.581314 6.907657 11.0000 196.9666
129 1 Au 79 8.262716 9.364734 7.471992 11.0000 196.9666
130 1 Au 79 17.164687 9.600203 7.957001 11.0000 196.9666
131 1 Au 79 15.030295 11.396060 6.918713 11.0000 196.9666
132 1 Au 79 16.102642 13.869305 7.281435 11.0000 196.9666
133 1 Au 79 1.459847 1.656421 8.829932 11.0000 196.9666
134 1 Au 79 3.187371 5.832506 6.010030 11.0000 196.9666
135 1 Au 79 2.915634 10.382610 8.662520 11.0000 196.9666
136 1 Au 79 11.367821 4.926364 8.222221 11.0000 196.9666
137 1 Au 79 13.774526 4.821437 6.326566 11.0000 196.9666
138 1 Au 79 15.870892 6.955610 7.229522 11.0000 196.9666
139 1 Au 79 1.087030 13.647696 5.320046 11.0000 196.9666
140 1 Au 79 1.246698 12.380020 7.852977 11.0000 196.9666
141 1 Au 79 4.425554 16.182711 8.268340 11.0000 196.9666
142 1 Au 79 12.273684 7.386282 7.691858 11.0000 196.9666
143 1 Au 79 6.559202 6.400669 6.884149 11.0000 196.9666
144 1 Au 79 9.658858 20.032541 9.833971 11.0000 196.9666
145 2 O 8 11.787746 3.387919 9.672460 6.0000 15.9994
146 2 O 8 7.753699 19.282331 9.835320 6.0000 15.9994
147 2 O 8 7.600264 9.458074 9.593822 6.0000 15.9994
148 2 O 8 5.884614 5.941807 10.208393 6.0000 15.9994
149 2 O 8 12.270978 16.691246 8.385427 6.0000 15.9994
150 2 O 8 2.005919 -0.197670 9.162558 6.0000 15.9994
151 2 O 8 0.644619 3.593733 9.089390 6.0000 15.9994
152 2 O 8 4.111425 11.777798 9.921633 6.0000 15.9994
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 200
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-06
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
added MOs 200 0
--------------------------------------------------------
Mixing method: BROYDEN_MIXING
charge density mixing in g-space
--------------------------------------------------------
Smear method: FERMI_DIRAC
Electronic temperature [K]: 2300.0
Electronic temperature [a.u.]: 7.28E-03
Accuracy threshold: 1.00E-10
--------------------------------------------------------
No outer SCF
LD| Gamma [1/fs] 1.000E-02
LD| Noisy Gamma [1/fs] 0.000E+00
LD| Shadow Gamma [1/fs] 0.000E+00
LD| Variance [a.u.] 1.267E-04
MD_PAR| Molecular dynamics protocol (MD input parameters)
MD_PAR| Ensemble type LANGEVIN
MD_PAR| Number of time steps 500
MD_PAR| Time step [fs] 2.000000
MD_PAR| Temperature [K] 1000.000000
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 10 AU_AIMD-MD.TRAJ-pos-1.xyz
MD_PAR| Velocities 1 AU_AIMD-vel-1.xyz
MD_PAR| Energies 1 AU_AIMD-1.ener
MD_PAR| Dump 10 AU_AIMD-MD.REST-1.restart
ROT| Rotational analysis information
ROT| Principal axes and moments of inertia [a.u.]
ROT| 1 2 3
ROT| Eigenvalues 6.19752266914E+09 6.62732352641E+09 1.00156338566E+10
ROT| x 0.832755458057 -0.538039252086 -0.130507127357
ROT| y -0.544169298713 -0.838859437473 -0.013950573464
ROT| z 0.101971179328 -0.082635388166 0.991349217586
ROT| Number of rotovibrational vectors 6
DOF| Calculation of degrees of freedom
DOF| Number of atoms 152
DOF| Number of intramolecular constraints 216
DOF| Number of intermolecular constraints 0
DOF| Invariants (translations + rotations) 3
DOF| Degrees of freedom 237
DOF| Restraints information
DOF| Number of intramolecular restraints 0
DOF| Number of intermolecular restraints 0
*** WARNING in motion/thermostat/thermostat_methods.F:276 :: Thermostat ***
*** for Particles has been defined but the ensemble provided does not ***
*** support thermostat for Particles! Ignoring thermostat input. ***
MD_VEL| Velocities initialization
MD_VEL| Initial temperature [K] 1000.000000
MD_VEL| COM velocity -0.0000000000 -0.0000000000 -0.0000000000
Number of electrons: 1632
Number of occupied orbitals: 816
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Diag. 0.40E+00 7.0 0.61920494 -4913.5521997493 -4.91E+03
2 Broy./Diag. 0.40E+00 6.8 1.38066684 -4999.9636137660 -8.64E+01
3 Broy./Diag. 0.40E+00 7.4 1.35029195 -4952.4854585310 4.75E+01
4 Broy./Diag. 0.40E+00 6.5 0.44641211 -4917.1237190968 3.54E+01
5 Broy./Diag. 0.40E+00 6.9 0.12861569 -4913.5853207887 3.54E+00
6 Broy./Diag. 0.40E+00 7.5 0.14519868 -4912.7119361931 8.73E-01
7 Broy./Diag. 0.40E+00 7.2 0.16225159 -4912.1701668702 5.42E-01
8 Broy./Diag. 0.40E+00 6.9 0.09861891 -4911.8073872210 3.63E-01
9 Broy./Diag. 0.40E+00 7.3 0.06982861 -4911.6023771494 2.05E-01
10 Broy./Diag. 0.40E+00 7.0 0.01399491 -4911.7830166909 -1.81E-01
11 Broy./Diag. 0.40E+00 6.9 0.01234004 -4911.9088647480 -1.26E-01
12 Broy./Diag. 0.40E+00 7.2 0.00723602 -4911.8256907850 8.32E-02
13 Broy./Diag. 0.40E+00 8.1 0.00624320 -4911.7833565245 4.23E-02
14 Broy./Diag. 0.40E+00 6.9 0.00427712 -4911.7941886482 -1.08E-02
15 Broy./Diag. 0.40E+00 7.4 0.00723331 -4911.7105401051 8.36E-02
16 Broy./Diag. 0.40E+00 7.0 0.00761219 -4911.7173070481 -6.77E-03
17 Broy./Diag. 0.40E+00 7.4 0.00407170 -4911.7045786624 1.27E-02
18 Broy./Diag. 0.40E+00 7.2 0.00164381 -4911.6949170776 9.66E-03
19 Broy./Diag. 0.40E+00 7.3 0.00107777 -4911.6922193364 2.70E-03
20 Broy./Diag. 0.40E+00 7.0 0.00076893 -4911.6948596243 -2.64E-03
21 Broy./Diag. 0.40E+00 7.2 0.00061830 -4911.6866104868 8.25E-03
22 Broy./Diag. 0.40E+00 7.2 0.00068381 -4911.6922501450 -5.64E-03
23 Broy./Diag. 0.40E+00 7.2 0.00085107 -4911.6918960999 3.54E-04
24 Broy./Diag. 0.40E+00 7.0 0.00053827 -4911.6899796002 1.92E-03
25 Broy./Diag. 0.40E+00 7.6 0.00025461 -4911.6905578205 -5.78E-04
26 Broy./Diag. 0.40E+00 7.1 0.00029392 -4911.6920666794 -1.51E-03
27 Broy./Diag. 0.40E+00 7.0 0.00020089 -4911.6900039257 2.06E-03
28 Broy./Diag. 0.40E+00 6.9 0.00022674 -4911.6924435186 -2.44E-03
29 Broy./Diag. 0.40E+00 7.1 0.00022912 -4911.6925814521 -1.38E-04
30 Broy./Diag. 0.40E+00 7.5 0.00020247 -4911.6929703752 -3.89E-04
31 Broy./Diag. 0.40E+00 7.0 0.00011428 -4911.6933707408 -4.00E-04
32 Broy./Diag. 0.40E+00 7.0 0.00005537 -4911.6941191217 -7.48E-04
33 Broy./Diag. 0.40E+00 7.0 0.00010482 -4911.6942633427 -1.44E-04
34 Broy./Diag. 0.40E+00 7.0 0.00008310 -4911.6950920055 -8.29E-04
35 Broy./Diag. 0.40E+00 7.2 0.00006016 -4911.6946413100 4.51E-04
36 Broy./Diag. 0.40E+00 7.0 0.00004559 -4911.6950452675 -4.04E-04
37 Broy./Diag. 0.40E+00 7.6 0.00003119 -4911.6949262715 1.19E-04
38 Broy./Diag. 0.40E+00 7.1 0.00002507 -4911.6949463377 -2.01E-05
39 Broy./Diag. 0.40E+00 7.0 0.00002095 -4911.6950309869 -8.46E-05
40 Broy./Diag. 0.40E+00 7.4 0.00002374 -4911.6950263343 4.65E-06
41 Broy./Diag. 0.40E+00 7.6 0.00001944 -4911.6949377232 8.86E-05
42 Broy./Diag. 0.40E+00 7.2 0.00002581 -4911.6950250073 -8.73E-05
43 Broy./Diag. 0.40E+00 7.5 0.00002085 -4911.6948910740 1.34E-04
44 Broy./Diag. 0.40E+00 7.0 0.00000891 -4911.6948929884 -1.91E-06
45 Broy./Diag. 0.40E+00 7.2 0.00000999 -4911.6948927799 2.08E-07
46 Broy./Diag. 0.40E+00 7.5 0.00000793 -4911.6948642454 2.85E-05
47 Broy./Diag. 0.40E+00 7.4 0.00000978 -4911.6948203197 4.39E-05
48 Broy./Diag. 0.40E+00 7.3 0.00000901 -4911.6948539047 -3.36E-05
49 Broy./Diag. 0.40E+00 7.3 0.00000648 -4911.6947970725 5.68E-05
50 Broy./Diag. 0.40E+00 7.0 0.00000438 -4911.6947942206 2.85E-06
51 Broy./Diag. 0.40E+00 7.1 0.00000338 -4911.6947871282 7.09E-06
52 Broy./Diag. 0.40E+00 7.0 0.00000398 -4911.6947726481 1.45E-05
53 Broy./Diag. 0.40E+00 7.2 0.00000355 -4911.6947461973 2.65E-05
54 Broy./Diag. 0.40E+00 7.2 0.00000355 -4911.6947585494 -1.24E-05
55 Broy./Diag. 0.40E+00 7.2 0.00000380 -4911.6947394517 1.91E-05
56 Broy./Diag. 0.40E+00 6.8 0.00000229 -4911.6947423145 -2.86E-06
57 Broy./Diag. 0.40E+00 7.0 0.00000164 -4911.6947407625 1.55E-06
58 Broy./Diag. 0.40E+00 7.2 0.00000141 -4911.6947404394 3.23E-07
59 Broy./Diag. 0.40E+00 7.1 0.00000152 -4911.6947368487 3.59E-06
60 Broy./Diag. 0.40E+00 6.6 0.00000177 -4911.6947447222 -7.87E-06
61 Broy./Diag. 0.40E+00 7.4 0.00000162 -4911.6947389334 5.79E-06
62 Broy./Diag. 0.40E+00 7.0 0.00000110 -4911.6947459256 -6.99E-06
63 Broy./Diag. 0.40E+00 6.8 0.00000059 -4911.6947452195 7.06E-07
*** SCF run converged in 63 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008178769070
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.00524351812601
Hartree energy: 1781.39873440824044
Exchange-correlation energy: -779.77463467356688
Electronic entropic energy: -0.23374774671721
Fermi energy: 0.08900148973881
Total energy: -4911.69474521949996
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.694758270294187
MD_INI| MD initialization
MD_INI| Potential energy [hartree] -0.491169475827E+04
MD_INI| Kinetic energy [hartree] 0.375267618179E+00
MD_INI| Temperature [K] 1000.000000
MD_INI| Cell volume [bohr^3] 3.368836789525E+04
MD_INI| Cell volume [ang^3] 4.992101011065E+03
MD_INI| Cell lengths [bohr] 3.22968369E+01 3.22968369E+01 3.22968369E+01
MD_INI| Cell lengths [ang] 1.70907500E+01 1.70907500E+01 1.70907500E+01
MD_INI| Cell angles [deg] 9.00000000E+01 9.00000000E+01 9.00000000E+01
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.02139376 -4911.6890958658 -4.91E+03
2 Broy./Diag. 0.40E+00 7.2 0.01497091 -4911.7568579061 -6.78E-02
3 Broy./Diag. 0.40E+00 7.1 0.02891304 -4911.6168179941 1.40E-01
4 Broy./Diag. 0.40E+00 7.2 0.02351213 -4911.8029231912 -1.86E-01
5 Broy./Diag. 0.40E+00 7.2 0.01000124 -4911.6753920968 1.28E-01
6 Broy./Diag. 0.40E+00 7.4 0.00439171 -4911.6945632148 -1.92E-02
7 Broy./Diag. 0.40E+00 8.3 0.00276800 -4911.6979565547 -3.39E-03
8 Broy./Diag. 0.40E+00 7.2 0.00192252 -4911.6884693224 9.49E-03
9 Broy./Diag. 0.40E+00 7.0 0.00051099 -4911.6941387020 -5.67E-03
10 Broy./Diag. 0.40E+00 6.8 0.00030174 -4911.6939239683 2.15E-04
11 Broy./Diag. 0.40E+00 7.4 0.00033472 -4911.6941331910 -2.09E-04
12 Broy./Diag. 0.40E+00 7.2 0.00032194 -4911.6921823247 1.95E-03
13 Broy./Diag. 0.40E+00 7.2 0.00019817 -4911.6937676195 -1.59E-03
14 Broy./Diag. 0.40E+00 7.3 0.00016862 -4911.6934366916 3.31E-04
15 Broy./Diag. 0.40E+00 8.3 0.00013885 -4911.6926068911 8.30E-04
16 Broy./Diag. 0.40E+00 7.4 0.00009093 -4911.6928764343 -2.70E-04
17 Broy./Diag. 0.40E+00 7.4 0.00005421 -4911.6926105021 2.66E-04
18 Broy./Diag. 0.40E+00 7.2 0.00005173 -4911.6925948517 1.57E-05
19 Broy./Diag. 0.40E+00 7.2 0.00005860 -4911.6922828523 3.12E-04
20 Broy./Diag. 0.40E+00 7.0 0.00004703 -4911.6925359593 -2.53E-04
21 Broy./Diag. 0.40E+00 7.4 0.00001645 -4911.6923416517 1.94E-04
22 Broy./Diag. 0.40E+00 7.0 0.00001919 -4911.6922870595 5.46E-05
23 Broy./Diag. 0.40E+00 7.0 0.00001372 -4911.6923541499 -6.71E-05
24 Broy./Diag. 0.40E+00 7.0 0.00000497 -4911.6923088430 4.53E-05
25 Broy./Diag. 0.40E+00 7.2 0.00000733 -4911.6923057459 3.10E-06
26 Broy./Diag. 0.40E+00 7.2 0.00000917 -4911.6923309938 -2.52E-05
27 Broy./Diag. 0.40E+00 7.0 0.00000558 -4911.6923066299 2.44E-05
28 Broy./Diag. 0.40E+00 7.3 0.00000466 -4911.6923175479 -1.09E-05
29 Broy./Diag. 0.40E+00 7.0 0.00000408 -4911.6923287806 -1.12E-05
30 Broy./Diag. 0.40E+00 7.0 0.00000254 -4911.6923213533 7.43E-06
31 Broy./Diag. 0.40E+00 7.0 0.00000170 -4911.6923300697 -8.72E-06
32 Broy./Diag. 0.40E+00 8.0 0.00000153 -4911.6923291601 9.10E-07
33 Broy./Diag. 0.40E+00 6.8 0.00000179 -4911.6923344409 -5.28E-06
34 Broy./Diag. 0.40E+00 7.1 0.00000211 -4911.6923402264 -5.79E-06
35 Broy./Diag. 0.40E+00 7.4 0.00000144 -4911.6923361030 4.12E-06
36 Broy./Diag. 0.40E+00 7.5 0.00000109 -4911.6923401546 -4.05E-06
37 Broy./Diag. 0.40E+00 7.0 0.00000096 -4911.6923436839 -3.53E-06
*** SCF run converged in 37 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008184962757
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.04013080697950
Hartree energy: 1781.37823693617042
Exchange-correlation energy: -779.78653783893560
Electronic entropic energy: -0.23383290196861
Fermi energy: 0.08904659824125
Total energy: -4911.69234368389152
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.692341927636335
MD| ***************************************************************************
MD| Step number 1
MD| Time [fs] 2.000000
MD| Conserved quantity [hartree] -0.491132547283E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 733.165893 733.165893
MD| Energy drift per atom [K] -0.124277700668E+02 0.000000000000E+00
MD| Potential energy [hartree] -0.491169234193E+04 -0.491169234193E+04
MD| Kinetic energy [hartree] 0.366869094676E+00 0.366869094676E+00
MD| Temperature [K] 977.619909 977.619909
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.6 0.02290187 -4911.6865918789 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.05419606 -4911.7786610446 -9.21E-02
3 Broy./Diag. 0.40E+00 7.2 0.06181786 -4911.5397520923 2.39E-01
4 Broy./Diag. 0.40E+00 7.0 0.02525952 -4911.7243622153 -1.85E-01
5 Broy./Diag. 0.40E+00 7.6 0.01029506 -4911.7043121725 2.01E-02
6 Broy./Diag. 0.40E+00 7.4 0.00626362 -4911.6814155436 2.29E-02
7 Broy./Diag. 0.40E+00 7.0 0.00350037 -4911.6733681301 8.05E-03
8 Broy./Diag. 0.40E+00 6.8 0.00191367 -4911.7049714882 -3.16E-02
9 Broy./Diag. 0.40E+00 7.2 0.00075557 -4911.6886654632 1.63E-02
10 Broy./Diag. 0.40E+00 7.0 0.00078815 -4911.6883147116 3.51E-04
11 Broy./Diag. 0.40E+00 7.0 0.00050052 -4911.6897706959 -1.46E-03
12 Broy./Diag. 0.40E+00 7.6 0.00031937 -4911.6893799299 3.91E-04
13 Broy./Diag. 0.40E+00 7.4 0.00027654 -4911.6889738271 4.06E-04
14 Broy./Diag. 0.40E+00 7.0 0.00023312 -4911.6880871050 8.87E-04
15 Broy./Diag. 0.40E+00 7.0 0.00016884 -4911.6900870340 -2.00E-03
16 Broy./Diag. 0.40E+00 7.0 0.00016367 -4911.6890282898 1.06E-03
17 Broy./Diag. 0.40E+00 7.2 0.00015526 -4911.6887080818 3.20E-04
18 Broy./Diag. 0.40E+00 7.0 0.00014331 -4911.6889684220 -2.60E-04
19 Broy./Diag. 0.40E+00 7.1 0.00010898 -4911.6889827012 -1.43E-05
20 Broy./Diag. 0.40E+00 7.4 0.00008757 -4911.6891121972 -1.29E-04
21 Broy./Diag. 0.40E+00 7.1 0.00007541 -4911.6884588548 6.53E-04
22 Broy./Diag. 0.40E+00 7.2 0.00005806 -4911.6890155735 -5.57E-04
23 Broy./Diag. 0.40E+00 7.2 0.00005095 -4911.6890105828 4.99E-06
24 Broy./Diag. 0.40E+00 8.8 0.00004083 -4911.6888953448 1.15E-04
25 Broy./Diag. 0.40E+00 7.1 0.00003890 -4911.6888971702 -1.83E-06
26 Broy./Diag. 0.40E+00 7.0 0.00002431 -4911.6888302727 6.69E-05
27 Broy./Diag. 0.40E+00 10.9 0.00002496 -4911.6889491328 -1.19E-04
28 Broy./Diag. 0.40E+00 8.9 0.00002410 -4911.6887855873 1.64E-04
29 Broy./Diag. 0.40E+00 11.6 0.00001854 -4911.6888455908 -6.00E-05
30 Broy./Diag. 0.40E+00 6.8 0.00001663 -4911.6888832845 -3.77E-05
31 Broy./Diag. 0.40E+00 7.2 0.00001372 -4911.6888663108 1.70E-05
32 Broy./Diag. 0.40E+00 7.2 0.00001026 -4911.6888881724 -2.19E-05
33 Broy./Diag. 0.40E+00 7.3 0.00000725 -4911.6888399363 4.82E-05
34 Broy./Diag. 0.40E+00 7.2 0.00000717 -4911.6888856000 -4.57E-05
35 Broy./Diag. 0.40E+00 6.8 0.00000640 -4911.6888620840 2.35E-05
36 Broy./Diag. 0.40E+00 7.0 0.00000640 -4911.6888536261 8.46E-06
37 Broy./Diag. 0.40E+00 7.2 0.00000539 -4911.6888657110 -1.21E-05
38 Broy./Diag. 0.40E+00 7.2 0.00000524 -4911.6888556509 1.01E-05
39 Broy./Diag. 0.40E+00 7.2 0.00000413 -4911.6888777118 -2.21E-05
40 Broy./Diag. 0.40E+00 7.5 0.00000397 -4911.6888527021 2.50E-05
41 Broy./Diag. 0.40E+00 7.2 0.00000345 -4911.6888679251 -1.52E-05
42 Broy./Diag. 0.40E+00 7.5 0.00000303 -4911.6888685926 -6.68E-07
43 Broy./Diag. 0.40E+00 7.4 0.00000199 -4911.6888611699 7.42E-06
44 Broy./Diag. 0.40E+00 7.1 0.00000201 -4911.6888654667 -4.30E-06
45 Broy./Diag. 0.40E+00 7.0 0.00000154 -4911.6888574457 8.02E-06
46 Broy./Diag. 0.40E+00 7.2 0.00000142 -4911.6888655154 -8.07E-06
47 Broy./Diag. 0.40E+00 7.3 0.00000152 -4911.6888597311 5.78E-06
48 Broy./Diag. 0.40E+00 8.1 0.00000136 -4911.6888606862 -9.55E-07
49 Broy./Diag. 0.40E+00 7.3 0.00000104 -4911.6888641056 -3.42E-06
50 Broy./Diag. 0.40E+00 10.7 0.00000083 -4911.6888609463 3.16E-06
*** SCF run converged in 50 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008192138102
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.07180857077992
Hartree energy: 1781.36034388347298
Exchange-correlation energy: -779.79669270581462
Electronic entropic energy: -0.23398012252406
Fermi energy: 0.08907601041070
Total energy: -4911.68886094634581
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.688861492300930
MD| ***************************************************************************
MD| Step number 2
MD| Time [fs] 4.000000
MD| Conserved quantity [hartree] -0.491131997522E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 381.544777 557.355335
MD| Energy drift per atom [K] -0.100667152286E+01 -0.503335761431E+00
MD| Potential energy [hartree] -0.491168886149E+04 -0.491169060171E+04
MD| Kinetic energy [hartree] 0.368886272877E+00 0.367877683776E+00
MD| Temperature [K] 982.995215 980.307562
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 9.6 0.02203015 -4911.6832219476 -4.91E+03
2 Broy./Diag. 0.40E+00 7.3 0.04830025 -4911.7568388750 -7.36E-02
3 Broy./Diag. 0.40E+00 7.1 0.06069076 -4911.5792356261 1.78E-01
4 Broy./Diag. 0.40E+00 7.0 0.03038778 -4911.6936057943 -1.14E-01
5 Broy./Diag. 0.40E+00 7.0 0.00665264 -4911.7097583909 -1.62E-02
6 Broy./Diag. 0.40E+00 7.0 0.00509817 -4911.6699184889 3.98E-02
7 Broy./Diag. 0.40E+00 7.8 0.00434829 -4911.6740244610 -4.11E-03
8 Broy./Diag. 0.40E+00 7.2 0.00208629 -4911.6998897035 -2.59E-02
9 Broy./Diag. 0.40E+00 7.0 0.00062780 -4911.6844053255 1.55E-02
10 Broy./Diag. 0.40E+00 6.9 0.00074528 -4911.6849233508 -5.18E-04
11 Broy./Diag. 0.40E+00 7.6 0.00046897 -4911.6853827663 -4.59E-04
12 Broy./Diag. 0.40E+00 7.2 0.00020277 -4911.6855658561 -1.83E-04
13 Broy./Diag. 0.40E+00 7.2 0.00026141 -4911.6848163681 7.49E-04
14 Broy./Diag. 0.40E+00 7.4 0.00024410 -4911.6844903095 3.26E-04
15 Broy./Diag. 0.40E+00 7.2 0.00012913 -4911.6861017726 -1.61E-03
16 Broy./Diag. 0.40E+00 7.2 0.00013583 -4911.6852239687 8.78E-04
17 Broy./Diag. 0.40E+00 7.2 0.00015974 -4911.6851865655 3.74E-05
18 Broy./Diag. 0.40E+00 7.0 0.00009511 -4911.6852339784 -4.74E-05
19 Broy./Diag. 0.40E+00 7.2 0.00008365 -4911.6854447902 -2.11E-04
20 Broy./Diag. 0.40E+00 7.5 0.00009681 -4911.6854148716 2.99E-05
21 Broy./Diag. 0.40E+00 7.1 0.00006009 -4911.6849232369 4.92E-04
22 Broy./Diag. 0.40E+00 7.1 0.00005184 -4911.6854445361 -5.21E-04
23 Broy./Diag. 0.40E+00 7.3 0.00005265 -4911.6853977977 4.67E-05
24 Broy./Diag. 0.40E+00 7.5 0.00003083 -4911.6853712684 2.65E-05
25 Broy./Diag. 0.40E+00 7.4 0.00003116 -4911.6853323726 3.89E-05
26 Broy./Diag. 0.40E+00 7.3 0.00002369 -4911.6853276691 4.70E-06
27 Broy./Diag. 0.40E+00 6.8 0.00002008 -4911.6854143899 -8.67E-05
28 Broy./Diag. 0.40E+00 7.1 0.00002127 -4911.6852574071 1.57E-04
29 Broy./Diag. 0.40E+00 7.4 0.00001991 -4911.6853428473 -8.54E-05
30 Broy./Diag. 0.40E+00 7.6 0.00001439 -4911.6853534977 -1.07E-05
31 Broy./Diag. 0.40E+00 7.2 0.00001253 -4911.6853618101 -8.31E-06
32 Broy./Diag. 0.40E+00 7.2 0.00001087 -4911.6853679731 -6.16E-06
33 Broy./Diag. 0.40E+00 7.2 0.00000637 -4911.6853322568 3.57E-05
34 Broy./Diag. 0.40E+00 7.5 0.00000633 -4911.6853795819 -4.73E-05
35 Broy./Diag. 0.40E+00 7.4 0.00000643 -4911.6853526707 2.69E-05
36 Broy./Diag. 0.40E+00 7.6 0.00000496 -4911.6853552211 -2.55E-06
37 Broy./Diag. 0.40E+00 7.2 0.00000461 -4911.6853582662 -3.05E-06
38 Broy./Diag. 0.40E+00 7.4 0.00000544 -4911.6853574618 8.04E-07
39 Broy./Diag. 0.40E+00 7.3 0.00000399 -4911.6853732256 -1.58E-05
40 Broy./Diag. 0.40E+00 6.8 0.00000360 -4911.6853504750 2.28E-05
41 Broy./Diag. 0.40E+00 7.4 0.00000381 -4911.6853694855 -1.90E-05
42 Broy./Diag. 0.40E+00 7.3 0.00000276 -4911.6853662225 3.26E-06
43 Broy./Diag. 0.40E+00 7.4 0.00000178 -4911.6853640996 2.12E-06
44 Broy./Diag. 0.40E+00 7.2 0.00000217 -4911.6853658171 -1.72E-06
45 Broy./Diag. 0.40E+00 7.0 0.00000154 -4911.6853598730 5.94E-06
46 Broy./Diag. 0.40E+00 7.2 0.00000129 -4911.6853678078 -7.93E-06
47 Broy./Diag. 0.40E+00 7.6 0.00000152 -4911.6853611970 6.61E-06
48 Broy./Diag. 0.40E+00 7.1 0.00000121 -4911.6853644522 -3.26E-06
49 Broy./Diag. 0.40E+00 7.4 0.00000094 -4911.6853658579 -1.41E-06
*** SCF run converged in 49 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008199211827
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.09465082091901
Hartree energy: 1781.34805198369349
Exchange-correlation energy: -779.80354212972907
Electronic entropic energy: -0.23418601224733
Fermi energy: 0.08908508923862
Total energy: -4911.68536585791662
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.685366122783307
MD| ***************************************************************************
MD| Step number 3
MD| Time [fs] 6.000000
MD| Conserved quantity [hartree] -0.491132890637E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 366.179794 493.630154
MD| Energy drift per atom [K] -0.195608217642E+02 -0.685583109568E+01
MD| Potential energy [hartree] -0.491168536612E+04 -0.491168885651E+04
MD| Kinetic energy [hartree] 0.356459753074E+00 0.364071706876E+00
MD| Temperature [K] 949.881460 970.165528
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.6 0.02233937 -4911.6805221900 -4.91E+03
2 Broy./Diag. 0.40E+00 7.0 0.05211779 -4911.7211902918 -4.07E-02
3 Broy./Diag. 0.40E+00 7.2 0.06635512 -4911.6437701077 7.74E-02
4 Broy./Diag. 0.40E+00 7.2 0.03433002 -4911.6474903275 -3.72E-03
5 Broy./Diag. 0.40E+00 7.4 0.00782996 -4911.7112623927 -6.38E-02
6 Broy./Diag. 0.40E+00 7.3 0.00307799 -4911.6670270514 4.42E-02
7 Broy./Diag. 0.40E+00 7.1 0.00393826 -4911.6741847222 -7.16E-03
8 Broy./Diag. 0.40E+00 7.1 0.00258744 -4911.6965392298 -2.24E-02
9 Broy./Diag. 0.40E+00 7.2 0.00056606 -4911.6820186858 1.45E-02
10 Broy./Diag. 0.40E+00 7.0 0.00061477 -4911.6818666498 1.52E-04
11 Broy./Diag. 0.40E+00 7.2 0.00047959 -4911.6817896048 7.70E-05
12 Broy./Diag. 0.40E+00 6.9 0.00020603 -4911.6826942676 -9.05E-04
13 Broy./Diag. 0.40E+00 7.2 0.00016933 -4911.6818912086 8.03E-04
14 Broy./Diag. 0.40E+00 7.0 0.00021055 -4911.6817928425 9.84E-05
15 Broy./Diag. 0.40E+00 6.8 0.00015151 -4911.6829712929 -1.18E-03
16 Broy./Diag. 0.40E+00 7.5 0.00009314 -4911.6823838834 5.87E-04
17 Broy./Diag. 0.40E+00 7.1 0.00013856 -4911.6823778468 6.04E-06
18 Broy./Diag. 0.40E+00 7.0 0.00010145 -4911.6822663822 1.11E-04
19 Broy./Diag. 0.40E+00 7.0 0.00005844 -4911.6826261188 -3.60E-04
20 Broy./Diag. 0.40E+00 7.3 0.00008113 -4911.6826038010 2.23E-05
21 Broy./Diag. 0.40E+00 7.2 0.00007111 -4911.6822528898 3.51E-04
22 Broy./Diag. 0.40E+00 7.4 0.00003777 -4911.6826238655 -3.71E-04
23 Broy./Diag. 0.40E+00 7.1 0.00004746 -4911.6826012072 2.27E-05
24 Broy./Diag. 0.40E+00 7.0 0.00003840 -4911.6826469721 -4.58E-05
25 Broy./Diag. 0.40E+00 6.9 0.00002043 -4911.6825439145 1.03E-04
26 Broy./Diag. 0.40E+00 7.0 0.00001881 -4911.6825668248 -2.29E-05
27 Broy./Diag. 0.40E+00 7.2 0.00002616 -4911.6826617724 -9.49E-05
28 Broy./Diag. 0.40E+00 7.1 0.00001460 -4911.6825373484 1.24E-04
29 Broy./Diag. 0.40E+00 7.0 0.00001895 -4911.6826057217 -6.84E-05
30 Broy./Diag. 0.40E+00 7.1 0.00001876 -4911.6825946145 1.11E-05
31 Broy./Diag. 0.40E+00 6.9 0.00000932 -4911.6826399116 -4.53E-05
32 Broy./Diag. 0.40E+00 7.8 0.00000909 -4911.6826358400 4.07E-06
33 Broy./Diag. 0.40E+00 7.0 0.00000907 -4911.6825977341 3.81E-05
34 Broy./Diag. 0.40E+00 7.2 0.00000553 -4911.6826451964 -4.75E-05
35 Broy./Diag. 0.40E+00 7.4 0.00000633 -4911.6826243752 2.08E-05
36 Broy./Diag. 0.40E+00 7.0 0.00000638 -4911.6826344099 -1.00E-05
37 Broy./Diag. 0.40E+00 7.2 0.00000353 -4911.6826252163 9.19E-06
38 Broy./Diag. 0.40E+00 7.0 0.00000422 -4911.6826313727 -6.16E-06
39 Broy./Diag. 0.40E+00 7.0 0.00000494 -4911.6826482562 -1.69E-05
40 Broy./Diag. 0.40E+00 8.0 0.00000351 -4911.6826276068 2.06E-05
41 Broy./Diag. 0.40E+00 7.2 0.00000394 -4911.6826433902 -1.58E-05
42 Broy./Diag. 0.40E+00 7.0 0.00000380 -4911.6826374752 5.92E-06
43 Broy./Diag. 0.40E+00 7.0 0.00000186 -4911.6826440617 -6.59E-06
44 Broy./Diag. 0.40E+00 6.8 0.00000187 -4911.6826427307 1.33E-06
45 Broy./Diag. 0.40E+00 7.0 0.00000173 -4911.6826364236 6.31E-06
46 Broy./Diag. 0.40E+00 7.6 0.00000139 -4911.6826453856 -8.96E-06
47 Broy./Diag. 0.40E+00 7.1 0.00000149 -4911.6826396509 5.73E-06
48 Broy./Diag. 0.40E+00 7.2 0.00000163 -4911.6826439461 -4.30E-06
49 Broy./Diag. 0.40E+00 7.2 0.00000103 -4911.6826420944 1.85E-06
50 Broy./Diag. 0.40E+00 7.2 0.00000090 -4911.6826433919 -1.30E-06
*** SCF run converged in 50 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008204473572
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.10951395326538
Hartree energy: 1781.34050105581832
Exchange-correlation energy: -779.80788419780868
Electronic entropic energy: -0.23443374974749
Fermi energy: 0.08907371198663
Total energy: -4911.68264339189773
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.682646298912005
MD| ***************************************************************************
MD| Step number 4
MD| Time [fs] 8.000000
MD| Conserved quantity [hartree] -0.491132644379E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 365.123533 461.503499
MD| Energy drift per atom [K] -0.144449003428E+02 -0.875309840745E+01
MD| Potential energy [hartree] -0.491168264630E+04 -0.491168730396E+04
MD| Kinetic energy [hartree] 0.356202508327E+00 0.362104407238E+00
MD| Temperature [K] 949.195963 964.923137
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.02157850 -4911.6780396740 -4.91E+03
2 Broy./Diag. 0.40E+00 7.3 0.05470576 -4911.6849576281 -6.92E-03
3 Broy./Diag. 0.40E+00 7.2 0.06957878 -4911.7053806602 -2.04E-02
4 Broy./Diag. 0.40E+00 7.2 0.03667763 -4911.6008357293 1.05E-01
5 Broy./Diag. 0.40E+00 7.8 0.00928709 -4911.7133226386 -1.12E-01
6 Broy./Diag. 0.40E+00 7.7 0.00332413 -4911.6649175169 4.84E-02
7 Broy./Diag. 0.40E+00 6.6 0.00388277 -4911.6730533062 -8.14E-03
8 Broy./Diag. 0.40E+00 7.2 0.00284241 -4911.6929378939 -1.99E-02
9 Broy./Diag. 0.40E+00 7.3 0.00068975 -4911.6799902893 1.29E-02
10 Broy./Diag. 0.40E+00 7.3 0.00051776 -4911.6789397703 1.05E-03
11 Broy./Diag. 0.40E+00 7.0 0.00047755 -4911.6787110027 2.29E-04
12 Broy./Diag. 0.40E+00 7.4 0.00023871 -4911.6801099507 -1.40E-03
13 Broy./Diag. 0.40E+00 7.3 0.00013666 -4911.6791556825 9.54E-04
14 Broy./Diag. 0.40E+00 7.0 0.00019003 -4911.6793458114 -1.90E-04
15 Broy./Diag. 0.40E+00 7.3 0.00016038 -4911.6802866702 -9.41E-04
16 Broy./Diag. 0.40E+00 7.2 0.00006852 -4911.6798097114 4.77E-04
17 Broy./Diag. 0.40E+00 7.0 0.00011666 -4911.6797817847 2.79E-05
18 Broy./Diag. 0.40E+00 7.2 0.00010866 -4911.6797038543 7.79E-05
19 Broy./Diag. 0.40E+00 7.0 0.00005202 -4911.6801769974 -4.73E-04
20 Broy./Diag. 0.40E+00 7.2 0.00006337 -4911.6800564495 1.21E-04
21 Broy./Diag. 0.40E+00 7.6 0.00006911 -4911.6798536062 2.03E-04
22 Broy./Diag. 0.40E+00 7.0 0.00003685 -4911.6801459978 -2.92E-04
23 Broy./Diag. 0.40E+00 7.6 0.00003539 -4911.6801517805 -5.78E-06
24 Broy./Diag. 0.40E+00 7.0 0.00003999 -4911.6801797120 -2.79E-05
25 Broy./Diag. 0.40E+00 7.4 0.00002148 -4911.6800300908 1.50E-04
26 Broy./Diag. 0.40E+00 7.6 0.00001559 -4911.6801277276 -9.76E-05
27 Broy./Diag. 0.40E+00 6.8 0.00002440 -4911.6801948529 -6.71E-05
28 Broy./Diag. 0.40E+00 7.0 0.00001655 -4911.6800945674 1.00E-04
29 Broy./Diag. 0.40E+00 7.3 0.00001386 -4911.6801427935 -4.82E-05
30 Broy./Diag. 0.40E+00 7.0 0.00001710 -4911.6801411336 1.66E-06
31 Broy./Diag. 0.40E+00 7.4 0.00001048 -4911.6802029632 -6.18E-05
32 Broy./Diag. 0.40E+00 7.0 0.00000725 -4911.6801663131 3.67E-05
33 Broy./Diag. 0.40E+00 7.7 0.00000884 -4911.6801448287 2.15E-05
34 Broy./Diag. 0.40E+00 7.0 0.00000693 -4911.6801913035 -4.65E-05
35 Broy./Diag. 0.40E+00 7.2 0.00000519 -4911.6801761289 1.52E-05
36 Broy./Diag. 0.40E+00 7.0 0.00000692 -4911.6801827100 -6.58E-06
37 Broy./Diag. 0.40E+00 7.4 0.00000498 -4911.6801665020 1.62E-05
38 Broy./Diag. 0.40E+00 7.2 0.00000335 -4911.6801874641 -2.10E-05
39 Broy./Diag. 0.40E+00 7.2 0.00000440 -4911.6801976164 -1.02E-05
40 Broy./Diag. 0.40E+00 7.4 0.00000374 -4911.6801794986 1.81E-05
41 Broy./Diag. 0.40E+00 6.8 0.00000274 -4911.6801907287 -1.12E-05
42 Broy./Diag. 0.40E+00 7.2 0.00000339 -4911.6801888489 1.88E-06
43 Broy./Diag. 0.40E+00 7.0 0.00000239 -4911.6801982796 -9.43E-06
44 Broy./Diag. 0.40E+00 7.0 0.00000153 -4911.6801904006 7.88E-06
45 Broy./Diag. 0.40E+00 7.6 0.00000179 -4911.6801885460 1.85E-06
46 Broy./Diag. 0.40E+00 7.0 0.00000170 -4911.6801979582 -9.41E-06
47 Broy./Diag. 0.40E+00 7.3 0.00000105 -4911.6801934968 4.46E-06
48 Broy./Diag. 0.40E+00 7.0 0.00000165 -4911.6801961785 -2.68E-06
49 Broy./Diag. 0.40E+00 7.0 0.00000132 -4911.6801926485 3.53E-06
50 Broy./Diag. 0.40E+00 7.4 0.00000069 -4911.6801976696 -5.02E-06
*** SCF run converged in 50 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000019
Total charge density g-space grids: -0.0000000019
Overlap energy of the core charge distribution: 0.00008208491315
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.12176628908583
Hartree energy: 1781.33467752589104
Exchange-correlation energy: -779.81156240842790
Electronic entropic energy: -0.23473864964973
Fermi energy: 0.08904537842267
Total energy: -4911.68019766955240
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.680199900792104
MD| ***************************************************************************
MD| Step number 5
MD| Time [fs] 10.000000
MD| Conserved quantity [hartree] -0.491132571397E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 367.824122 442.767624
MD| Energy drift per atom [K] -0.129287331344E+02 -0.958822535284E+01
MD| Potential energy [hartree] -0.491168019990E+04 -0.491168588315E+04
MD| Kinetic energy [hartree] 0.354485926288E+00 0.360580711048E+00
MD| Temperature [K] 944.621676 960.862844
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 930
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.02009475 -4911.6754557156 -4.91E+03
2 Broy./Diag. 0.40E+00 6.9 0.04628744 -4911.6734727822 1.98E-03
3 Broy./Diag. 0.40E+00 7.3 0.06147577 -4911.7034534601 -3.00E-02
4 Broy./Diag. 0.40E+00 7.0 0.03673073 -4911.5991257675 1.04E-01
5 Broy./Diag. 0.40E+00 7.1 0.01209472 -4911.7146966957 -1.16E-01
6 Broy./Diag. 0.40E+00 7.5 0.00400292 -4911.6629416550 5.18E-02
7 Broy./Diag. 0.40E+00 7.4 0.00420534 -4911.6696928036 -6.75E-03
8 Broy./Diag. 0.40E+00 7.4 0.00297159 -4911.6889736824 -1.93E-02
9 Broy./Diag. 0.40E+00 7.2 0.00071735 -4911.6772666125 1.17E-02
10 Broy./Diag. 0.40E+00 7.1 0.00067254 -4911.6762001384 1.07E-03
11 Broy./Diag. 0.40E+00 7.4 0.00059633 -4911.6754749251 7.25E-04
12 Broy./Diag. 0.40E+00 7.4 0.00026338 -4911.6773660405 -1.89E-03
13 Broy./Diag. 0.40E+00 7.9 0.00015114 -4911.6763840143 9.82E-04
14 Broy./Diag. 0.40E+00 6.9 0.00024476 -4911.6765164033 -1.32E-04
15 Broy./Diag. 0.40E+00 7.2 0.00018878 -4911.6775833011 -1.07E-03
16 Broy./Diag. 0.40E+00 7.3 0.00006866 -4911.6772227451 3.61E-04
17 Broy./Diag. 0.40E+00 7.2 0.00015754 -4911.6771736743 4.91E-05
18 Broy./Diag. 0.40E+00 7.0 0.00013142 -4911.6768974247 2.76E-04
19 Broy./Diag. 0.40E+00 7.2 0.00005963 -4911.6775314866 -6.34E-04
20 Broy./Diag. 0.40E+00 7.4 0.00008182 -4911.6774442436 8.72E-05
21 Broy./Diag. 0.40E+00 7.6 0.00008430 -4911.6772183332 2.26E-04
22 Broy./Diag. 0.40E+00 7.3 0.00003804 -4911.6775210641 -3.03E-04
23 Broy./Diag. 0.40E+00 6.8 0.00004472 -4911.6775577187 -3.67E-05
24 Broy./Diag. 0.40E+00 7.2 0.00004890 -4911.6776271939 -6.95E-05
25 Broy./Diag. 0.40E+00 7.4 0.00002605 -4911.6774220078 2.05E-04
26 Broy./Diag. 0.40E+00 7.0 0.00001984 -4911.6775323823 -1.10E-04
27 Broy./Diag. 0.40E+00 7.2 0.00002944 -4911.6776251846 -9.28E-05
28 Broy./Diag. 0.40E+00 7.3 0.00001849 -4911.6775178637 1.07E-04
29 Broy./Diag. 0.40E+00 7.1 0.00001641 -4911.6775622152 -4.44E-05
30 Broy./Diag. 0.40E+00 6.8 0.00001908 -4911.6775631141 -8.99E-07
31 Broy./Diag. 0.40E+00 7.1 0.00001153 -4911.6776393611 -7.62E-05
32 Broy./Diag. 0.40E+00 7.0 0.00000845 -4911.6776016898 3.77E-05
33 Broy./Diag. 0.40E+00 7.3 0.00001016 -4911.6775735823 2.81E-05
34 Broy./Diag. 0.40E+00 7.0 0.00000739 -4911.6776235614 -5.00E-05
35 Broy./Diag. 0.40E+00 6.9 0.00000646 -4911.6776128183 1.07E-05
36 Broy./Diag. 0.40E+00 7.4 0.00000835 -4911.6776172563 -4.44E-06
37 Broy./Diag. 0.40E+00 7.7 0.00000586 -4911.6775962994 2.10E-05
38 Broy./Diag. 0.40E+00 7.9 0.00000423 -4911.6776240183 -2.77E-05
39 Broy./Diag. 0.40E+00 7.1 0.00000539 -4911.6776376733 -1.37E-05
40 Broy./Diag. 0.40E+00 6.9 0.00000403 -4911.6776174270 2.02E-05
41 Broy./Diag. 0.40E+00 7.6 0.00000345 -4911.6776280827 -1.07E-05
42 Broy./Diag. 0.40E+00 6.7 0.00000383 -4911.6776268452 1.24E-06
43 Broy./Diag. 0.40E+00 7.2 0.00000263 -4911.6776384404 -1.16E-05
44 Broy./Diag. 0.40E+00 6.8 0.00000187 -4911.6776285117 9.93E-06
45 Broy./Diag. 0.40E+00 7.1 0.00000222 -4911.6776258237 2.69E-06
46 Broy./Diag. 0.40E+00 7.2 0.00000186 -4911.6776374864 -1.17E-05
47 Broy./Diag. 0.40E+00 7.1 0.00000136 -4911.6776333891 4.10E-06
48 Broy./Diag. 0.40E+00 7.0 0.00000191 -4911.6776358707 -2.48E-06
49 Broy./Diag. 0.40E+00 7.6 0.00000142 -4911.6776318050 4.07E-06
50 Broy./Diag. 0.40E+00 7.0 0.00000077 -4911.6776378886 -6.08E-06
*** SCF run converged in 50 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999974 -0.0000000026
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008212062052
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.13222541787582
Hartree energy: 1781.32979184276473
Exchange-correlation energy: -779.81424569227102
Electronic entropic energy: -0.23506906763306
Fermi energy: 0.08900846435910
Total energy: -4911.67763788863977
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.677641012018285
MD| ***************************************************************************
MD| Step number 6
MD| Time [fs] 12.000000
MD| Conserved quantity [hartree] -0.491132286727E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 368.285267 430.353898
MD| Energy drift per atom [K] -0.701480856845E+01 -0.915932255544E+01
MD| Potential energy [hartree] -0.491167764101E+04 -0.491168450946E+04
MD| Kinetic energy [hartree] 0.354773740186E+00 0.359612882571E+00
MD| Temperature [K] 945.388632 958.283809
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 930
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.01935293 -4911.6728258593 -4.91E+03
2 Broy./Diag. 0.40E+00 7.3 0.04754284 -4911.6496077725 2.32E-02
3 Broy./Diag. 0.40E+00 7.1 0.04984334 -4911.7259059453 -7.63E-02
4 Broy./Diag. 0.40E+00 7.1 0.03220464 -4911.5845724784 1.41E-01
5 Broy./Diag. 0.40E+00 7.6 0.01338282 -4911.7166894985 -1.32E-01
6 Broy./Diag. 0.40E+00 7.3 0.00540623 -4911.6589658737 5.77E-02
7 Broy./Diag. 0.40E+00 7.2 0.00467587 -4911.6671106730 -8.14E-03
8 Broy./Diag. 0.40E+00 7.3 0.00285939 -4911.6821987807 -1.51E-02
9 Broy./Diag. 0.40E+00 6.7 0.00067126 -4911.6749309706 7.27E-03
10 Broy./Diag. 0.40E+00 7.4 0.00066760 -4911.6734396948 1.49E-03
11 Broy./Diag. 0.40E+00 7.1 0.00062052 -4911.6719580125 1.48E-03
12 Broy./Diag. 0.40E+00 7.3 0.00029856 -4911.6746300940 -2.67E-03
13 Broy./Diag. 0.40E+00 7.1 0.00020845 -4911.6735700567 1.06E-03
14 Broy./Diag. 0.40E+00 7.1 0.00025544 -4911.6738044921 -2.34E-04
15 Broy./Diag. 0.40E+00 6.9 0.00019302 -4911.6745899068 -7.85E-04
16 Broy./Diag. 0.40E+00 6.8 0.00007704 -4911.6744680894 1.22E-04
17 Broy./Diag. 0.40E+00 8.9 0.00016326 -4911.6744656778 2.41E-06
18 Broy./Diag. 0.40E+00 7.0 0.00014276 -4911.6740313629 4.34E-04
19 Broy./Diag. 0.40E+00 10.7 0.00007970 -4911.6748247391 -7.93E-04
20 Broy./Diag. 0.40E+00 9.3 0.00008664 -4911.6747193747 1.05E-04
21 Broy./Diag. 0.40E+00 12.6 0.00008603 -4911.6745861704 1.33E-04
22 Broy./Diag. 0.40E+00 7.6 0.00004250 -4911.6747938399 -2.08E-04
23 Broy./Diag. 0.40E+00 7.4 0.00004523 -4911.6748326779 -3.88E-05
24 Broy./Diag. 0.40E+00 7.5 0.00005120 -4911.6749565481 -1.24E-04
25 Broy./Diag. 0.40E+00 7.0 0.00003316 -4911.6747051585 2.51E-04
26 Broy./Diag. 0.40E+00 7.3 0.00002295 -4911.6748343226 -1.29E-04
27 Broy./Diag. 0.40E+00 7.3 0.00002965 -4911.6749194481 -8.51E-05
28 Broy./Diag. 0.40E+00 7.5 0.00001845 -4911.6748454516 7.40E-05
29 Broy./Diag. 0.40E+00 7.3 0.00001610 -4911.6748768940 -3.14E-05
30 Broy./Diag. 0.40E+00 7.0 0.00001938 -4911.6748614624 1.54E-05
31 Broy./Diag. 0.40E+00 7.1 0.00001371 -4911.6749545440 -9.31E-05
32 Broy./Diag. 0.40E+00 7.2 0.00000966 -4911.6749116507 4.29E-05
33 Broy./Diag. 0.40E+00 7.3 0.00001140 -4911.6748864336 2.52E-05
34 Broy./Diag. 0.40E+00 7.3 0.00000819 -4911.6749298773 -4.34E-05
35 Broy./Diag. 0.40E+00 7.4 0.00000688 -4911.6749247991 5.08E-06
36 Broy./Diag. 0.40E+00 7.6 0.00000916 -4911.6749358196 -1.10E-05
37 Broy./Diag. 0.40E+00 7.2 0.00000708 -4911.6749053290 3.05E-05
38 Broy./Diag. 0.40E+00 6.8 0.00000491 -4911.6749388327 -3.35E-05
39 Broy./Diag. 0.40E+00 7.2 0.00000605 -4911.6749515820 -1.27E-05
40 Broy./Diag. 0.40E+00 8.2 0.00000417 -4911.6749353671 1.62E-05
41 Broy./Diag. 0.40E+00 7.4 0.00000363 -4911.6749431286 -7.76E-06
42 Broy./Diag. 0.40E+00 9.5 0.00000414 -4911.6749387493 4.38E-06
43 Broy./Diag. 0.40E+00 8.5 0.00000321 -4911.6749555965 -1.68E-05
44 Broy./Diag. 0.40E+00 9.8 0.00000216 -4911.6749428324 1.28E-05
45 Broy./Diag. 0.40E+00 9.3 0.00000277 -4911.6749412953 1.54E-06
46 Broy./Diag. 0.40E+00 7.2 0.00000206 -4911.6749525962 -1.13E-05
47 Broy./Diag. 0.40E+00 7.0 0.00000142 -4911.6749498761 2.72E-06
48 Broy./Diag. 0.40E+00 7.4 0.00000203 -4911.6749532399 -3.36E-06
49 Broy./Diag. 0.40E+00 7.0 0.00000161 -4911.6749470218 6.22E-06
50 Broy./Diag. 0.40E+00 7.0 0.00000095 -4911.6749546028 -7.58E-06
*** SCF run converged in 50 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008215479409
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.13816704485134
Hartree energy: 1781.32751721607292
Exchange-correlation energy: -779.81489629106193
Electronic entropic energy: -0.23540221624932
Fermi energy: 0.08896376476942
Total energy: -4911.67495460280861
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.674958438715294
MD| ***************************************************************************
MD| Step number 7
MD| Time [fs] 14.000000
MD| Conserved quantity [hartree] -0.491132413984E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 390.766217 424.698515
MD| Energy drift per atom [K] -0.965853050223E+01 -0.923063797641E+01
MD| Potential energy [hartree] -0.491167495844E+04 -0.491168314503E+04
MD| Kinetic energy [hartree] 0.350818595647E+00 0.358356555868E+00
MD| Temperature [K] 934.849101 954.935994
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 930
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.0 0.01992177 -4911.6703453377 -4.91E+03
2 Broy./Diag. 0.40E+00 6.8 0.04664718 -4911.6378108340 3.25E-02
3 Broy./Diag. 0.40E+00 7.2 0.04176560 -4911.7271849188 -8.94E-02
4 Broy./Diag. 0.40E+00 7.2 0.03068635 -4911.5880518101 1.39E-01
5 Broy./Diag. 0.40E+00 6.7 0.01475895 -4911.7071166108 -1.19E-01
6 Broy./Diag. 0.40E+00 7.2 0.00602378 -4911.6563754673 5.07E-02
7 Broy./Diag. 0.40E+00 7.0 0.00480057 -4911.6646896631 -8.31E-03
8 Broy./Diag. 0.40E+00 7.4 0.00301770 -4911.6807173407 -1.60E-02
9 Broy./Diag. 0.40E+00 7.3 0.00054099 -4911.6720346947 8.68E-03
10 Broy./Diag. 0.40E+00 7.4 0.00044883 -4911.6704632080 1.57E-03
11 Broy./Diag. 0.40E+00 7.6 0.00048401 -4911.6700527721 4.10E-04
12 Broy./Diag. 0.40E+00 7.6 0.00034382 -4911.6721263053 -2.07E-03
13 Broy./Diag. 0.40E+00 7.0 0.00022261 -4911.6710790921 1.05E-03
14 Broy./Diag. 0.40E+00 7.1 0.00024243 -4911.6712928175 -2.14E-04
15 Broy./Diag. 0.40E+00 7.2 0.00020112 -4911.6721244119 -8.32E-04
16 Broy./Diag. 0.40E+00 7.8 0.00007721 -4911.6719407853 1.84E-04
17 Broy./Diag. 0.40E+00 7.2 0.00014348 -4911.6719168460 2.39E-05
18 Broy./Diag. 0.40E+00 7.2 0.00014923 -4911.6716431419 2.74E-04
19 Broy./Diag. 0.40E+00 7.0 0.00009780 -4911.6723808123 -7.38E-04
20 Broy./Diag. 0.40E+00 7.0 0.00008451 -4911.6722829592 9.79E-05
21 Broy./Diag. 0.40E+00 7.0 0.00009256 -4911.6720979489 1.85E-04
22 Broy./Diag. 0.40E+00 7.0 0.00004312 -4911.6723085736 -2.11E-04
23 Broy./Diag. 0.40E+00 7.1 0.00003980 -4911.6723608226 -5.22E-05
24 Broy./Diag. 0.40E+00 7.3 0.00005413 -4911.6724607430 -9.99E-05
25 Broy./Diag. 0.40E+00 7.0 0.00003747 -4911.6722209351 2.40E-04
26 Broy./Diag. 0.40E+00 7.1 0.00002169 -4911.6723487691 -1.28E-04
27 Broy./Diag. 0.40E+00 6.8 0.00003486 -4911.6724419328 -9.32E-05
28 Broy./Diag. 0.40E+00 7.1 0.00002209 -4911.6723583732 8.36E-05
29 Broy./Diag. 0.40E+00 7.1 0.00001673 -4911.6723958724 -3.75E-05
30 Broy./Diag. 0.40E+00 7.1 0.00002382 -4911.6723825983 1.33E-05
31 Broy./Diag. 0.40E+00 7.4 0.00001855 -4911.6724897839 -1.07E-04
32 Broy./Diag. 0.40E+00 7.4 0.00001010 -4911.6724393959 5.04E-05
33 Broy./Diag. 0.40E+00 6.8 0.00001320 -4911.6724096329 2.98E-05
34 Broy./Diag. 0.40E+00 7.0 0.00000942 -4911.6724598325 -5.02E-05
35 Broy./Diag. 0.40E+00 7.4 0.00000652 -4911.6724531397 6.69E-06
36 Broy./Diag. 0.40E+00 7.1 0.00001040 -4911.6724644386 -1.13E-05
37 Broy./Diag. 0.40E+00 7.0 0.00000912 -4911.6724322490 3.22E-05
38 Broy./Diag. 0.40E+00 7.0 0.00000520 -4911.6724708632 -3.86E-05
39 Broy./Diag. 0.40E+00 7.4 0.00000759 -4911.6724860869 -1.52E-05
40 Broy./Diag. 0.40E+00 7.0 0.00000559 -4911.6724656694 2.04E-05
41 Broy./Diag. 0.40E+00 7.3 0.00000372 -4911.6724754631 -9.79E-06
42 Broy./Diag. 0.40E+00 7.4 0.00000478 -4911.6724729864 2.48E-06
43 Broy./Diag. 0.40E+00 7.0 0.00000423 -4911.6724914588 -1.85E-05
44 Broy./Diag. 0.40E+00 6.8 0.00000246 -4911.6724763700 1.51E-05
45 Broy./Diag. 0.40E+00 7.5 0.00000308 -4911.6724747471 1.62E-06
46 Broy./Diag. 0.40E+00 7.0 0.00000259 -4911.6724880794 -1.33E-05
47 Broy./Diag. 0.40E+00 7.3 0.00000157 -4911.6724846923 3.39E-06
48 Broy./Diag. 0.40E+00 6.7 0.00000249 -4911.6724879304 -3.24E-06
49 Broy./Diag. 0.40E+00 6.9 0.00000231 -4911.6724811222 6.81E-06
50 Broy./Diag. 0.40E+00 6.9 0.00000135 -4911.6724912356 -1.01E-05
51 Broy./Diag. 0.40E+00 7.2 0.00000174 -4911.6724926481 -1.41E-06
52 Broy./Diag. 0.40E+00 7.5 0.00000134 -4911.6724862203 6.43E-06
53 Broy./Diag. 0.40E+00 7.3 0.00000071 -4911.6724902106 -3.99E-06
*** SCF run converged in 53 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008218875689
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.14214897709962
Hartree energy: 1781.32644678685756
Exchange-correlation energy: -779.81500126440335
Electronic entropic energy: -0.23574438443373
Fermi energy: 0.08891719812499
Total energy: -4911.67249021064799
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.672495652192993
MD| ***************************************************************************
MD| Step number 8
MD| Time [fs] 16.000000
MD| Conserved quantity [hartree] -0.491132595075E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 386.609811 419.937427
MD| Energy drift per atom [K] -0.134206167717E+02 -0.975438532582E+01
MD| Potential energy [hartree] -0.491167249565E+04 -0.491168181386E+04
MD| Kinetic energy [hartree] 0.346544906581E+00 0.356880099707E+00
MD| Temperature [K] 923.460725 951.001585
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 930
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 5.8 0.02252867 -4911.6675742926 -4.91E+03
2 Broy./Diag. 0.40E+00 7.3 0.04337052 -4911.6500976718 1.75E-02
3 Broy./Diag. 0.40E+00 7.3 0.04393849 -4911.6954388079 -4.53E-02
4 Broy./Diag. 0.40E+00 7.1 0.03370691 -4911.6112364638 8.42E-02
5 Broy./Diag. 0.40E+00 7.1 0.01555094 -4911.6970017452 -8.58E-02
6 Broy./Diag. 0.40E+00 6.8 0.00535666 -4911.6553556486 4.16E-02
7 Broy./Diag. 0.40E+00 7.5 0.00342807 -4911.6645531883 -9.20E-03
8 Broy./Diag. 0.40E+00 7.3 0.00260682 -4911.6796789501 -1.51E-02
9 Broy./Diag. 0.40E+00 6.9 0.00059427 -4911.6683929993 1.13E-02
10 Broy./Diag. 0.40E+00 7.6 0.00040503 -4911.6683616255 3.14E-05
11 Broy./Diag. 0.40E+00 7.4 0.00038992 -4911.6683536871 7.94E-06
12 Broy./Diag. 0.40E+00 7.4 0.00035313 -4911.6694856995 -1.13E-03
13 Broy./Diag. 0.40E+00 7.2 0.00018299 -4911.6686216489 8.64E-04
14 Broy./Diag. 0.40E+00 7.5 0.00018488 -4911.6687316928 -1.10E-04
15 Broy./Diag. 0.40E+00 7.3 0.00018872 -4911.6696037355 -8.72E-04
16 Broy./Diag. 0.40E+00 7.3 0.00008678 -4911.6691556986 4.48E-04
17 Broy./Diag. 0.40E+00 7.0 0.00012531 -4911.6692658062 -1.10E-04
18 Broy./Diag. 0.40E+00 7.0 0.00014804 -4911.6691039833 1.62E-04
19 Broy./Diag. 0.40E+00 7.0 0.00009007 -4911.6695973562 -4.93E-04
20 Broy./Diag. 0.40E+00 7.2 0.00007492 -4911.6695482528 4.91E-05
21 Broy./Diag. 0.40E+00 7.8 0.00008402 -4911.6692631921 2.85E-04
22 Broy./Diag. 0.40E+00 7.0 0.00004129 -4911.6695688047 -3.06E-04
23 Broy./Diag. 0.40E+00 7.5 0.00004042 -4911.6695346183 3.42E-05
24 Broy./Diag. 0.40E+00 7.6 0.00005873 -4911.6696368871 -1.02E-04
25 Broy./Diag. 0.40E+00 6.8 0.00003844 -4911.6694627742 1.74E-04
26 Broy./Diag. 0.40E+00 7.4 0.00002502 -4911.6695601738 -9.74E-05
27 Broy./Diag. 0.40E+00 7.4 0.00004233 -4911.6696868257 -1.27E-04
28 Broy./Diag. 0.40E+00 7.3 0.00002613 -4911.6695468171 1.40E-04
29 Broy./Diag. 0.40E+00 7.7 0.00002178 -4911.6696311503 -8.43E-05
30 Broy./Diag. 0.40E+00 7.2 0.00003346 -4911.6695985268 3.26E-05
31 Broy./Diag. 0.40E+00 7.0 0.00002400 -4911.6697070482 -1.09E-04
32 Broy./Diag. 0.40E+00 7.4 0.00001229 -4911.6696689648 3.81E-05
33 Broy./Diag. 0.40E+00 7.4 0.00001727 -4911.6696277491 4.12E-05
34 Broy./Diag. 0.40E+00 7.0 0.00001140 -4911.6696968267 -6.91E-05
35 Broy./Diag. 0.40E+00 7.4 0.00000788 -4911.6696750783 2.17E-05
36 Broy./Diag. 0.40E+00 7.4 0.00001328 -4911.6696965963 -2.15E-05
37 Broy./Diag. 0.40E+00 7.0 0.00001146 -4911.6696643797 3.22E-05
38 Broy./Diag. 0.40E+00 7.0 0.00000630 -4911.6696941806 -2.98E-05
39 Broy./Diag. 0.40E+00 7.4 0.00001032 -4911.6697193088 -2.51E-05
40 Broy./Diag. 0.40E+00 6.9 0.00000797 -4911.6696851730 3.41E-05
41 Broy./Diag. 0.40E+00 7.6 0.00000487 -4911.6697081556 -2.30E-05
42 Broy./Diag. 0.40E+00 7.4 0.00000692 -4911.6696997239 8.43E-06
43 Broy./Diag. 0.40E+00 7.0 0.00000593 -4911.6697228469 -2.31E-05
44 Broy./Diag. 0.40E+00 7.3 0.00000277 -4911.6697104821 1.24E-05
45 Broy./Diag. 0.40E+00 7.4 0.00000367 -4911.6697045227 5.96E-06
46 Broy./Diag. 0.40E+00 7.9 0.00000363 -4911.6697222976 -1.78E-05
47 Broy./Diag. 0.40E+00 7.3 0.00000206 -4911.6697135695 8.73E-06
48 Broy./Diag. 0.40E+00 7.4 0.00000353 -4911.6697212253 -7.66E-06
49 Broy./Diag. 0.40E+00 7.2 0.00000349 -4911.6697123211 8.90E-06
50 Broy./Diag. 0.40E+00 7.0 0.00000157 -4911.6697222022 -9.88E-06
51 Broy./Diag. 0.40E+00 7.2 0.00000223 -4911.6697272463 -5.04E-06
52 Broy./Diag. 0.40E+00 7.3 0.00000192 -4911.6697182420 9.00E-06
53 Broy./Diag. 0.40E+00 7.2 0.00000097 -4911.6697243954 -6.15E-06
*** SCF run converged in 53 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008223137772
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.15454539469465
Hartree energy: 1781.32016367685446
Exchange-correlation energy: -779.81801306764464
Electronic entropic energy: -0.23608010837049
Fermi energy: 0.08888528312644
Total energy: -4911.66972439540223
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.669730019153576
MD| ***************************************************************************
MD| Step number 9
MD| Time [fs] 18.000000
MD| Conserved quantity [hartree] -0.491131546136E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 392.473007 416.885824
MD| Energy drift per atom [K] 0.837071697054E+01 -0.774048507067E+01
MD| Potential energy [hartree] -0.491166973002E+04 -0.491168047121E+04
MD| Kinetic energy [hartree] 0.354268661309E+00 0.356589939885E+00
MD| Temperature [K] 944.042716 950.228377
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 930
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.02261937 -4911.6646816596 -4.91E+03
2 Broy./Diag. 0.40E+00 7.0 0.04106909 -4911.6703435448 -5.66E-03
3 Broy./Diag. 0.40E+00 7.5 0.03902033 -4911.6622808402 8.06E-03
4 Broy./Diag. 0.40E+00 7.4 0.03146599 -4911.6331042710 2.92E-02
5 Broy./Diag. 0.40E+00 6.8 0.01541253 -4911.6956254787 -6.25E-02
6 Broy./Diag. 0.40E+00 6.8 0.00525660 -4911.6508490039 4.48E-02
7 Broy./Diag. 0.40E+00 7.3 0.00252375 -4911.6629013244 -1.21E-02
8 Broy./Diag. 0.40E+00 7.3 0.00206129 -4911.6759251023 -1.30E-02
9 Broy./Diag. 0.40E+00 7.1 0.00070018 -4911.6656023781 1.03E-02
10 Broy./Diag. 0.40E+00 6.8 0.00038611 -4911.6660328577 -4.30E-04
11 Broy./Diag. 0.40E+00 7.4 0.00037978 -4911.6658125968 2.20E-04
12 Broy./Diag. 0.40E+00 7.3 0.00034045 -4911.6667715542 -9.59E-04
13 Broy./Diag. 0.40E+00 7.1 0.00016196 -4911.6659668343 8.05E-04
14 Broy./Diag. 0.40E+00 7.6 0.00013837 -4911.6660894698 -1.23E-04
15 Broy./Diag. 0.40E+00 7.3 0.00016397 -4911.6667939337 -7.04E-04
16 Broy./Diag. 0.40E+00 6.8 0.00008782 -4911.6663243797 4.70E-04
17 Broy./Diag. 0.40E+00 7.1 0.00010859 -4911.6664857502 -1.61E-04
18 Broy./Diag. 0.40E+00 6.9 0.00011815 -4911.6662920847 1.94E-04
19 Broy./Diag. 0.40E+00 7.2 0.00006871 -4911.6666399386 -3.48E-04
20 Broy./Diag. 0.40E+00 7.1 0.00004770 -4911.6666040615 3.59E-05
21 Broy./Diag. 0.40E+00 7.5 0.00006406 -4911.6664174791 1.87E-04
22 Broy./Diag. 0.40E+00 7.1 0.00004119 -4911.6666505131 -2.33E-04
23 Broy./Diag. 0.40E+00 7.3 0.00004111 -4911.6665721818 7.83E-05
24 Broy./Diag. 0.40E+00 7.0 0.00005128 -4911.6666914945 -1.19E-04
25 Broy./Diag. 0.40E+00 7.0 0.00003121 -4911.6665625919 1.29E-04
26 Broy./Diag. 0.40E+00 7.0 0.00002152 -4911.6666179464 -5.54E-05
27 Broy./Diag. 0.40E+00 7.5 0.00003347 -4911.6667086478 -9.07E-05
28 Broy./Diag. 0.40E+00 7.3 0.00002358 -4911.6665965620 1.12E-04
29 Broy./Diag. 0.40E+00 7.2 0.00002015 -4911.6666821938 -8.56E-05
30 Broy./Diag. 0.40E+00 7.1 0.00002939 -4911.6666301069 5.21E-05
31 Broy./Diag. 0.40E+00 7.0 0.00001951 -4911.6667094955 -7.94E-05
32 Broy./Diag. 0.40E+00 7.2 0.00001126 -4911.6666936324 1.59E-05
33 Broy./Diag. 0.40E+00 7.5 0.00001463 -4911.6666646175 2.90E-05
34 Broy./Diag. 0.40E+00 6.8 0.00001154 -4911.6667192993 -5.47E-05
35 Broy./Diag. 0.40E+00 7.0 0.00000767 -4911.6666876649 3.16E-05
36 Broy./Diag. 0.40E+00 7.4 0.00001194 -4911.6667174025 -2.97E-05
37 Broy./Diag. 0.40E+00 7.6 0.00000901 -4911.6666897405 2.77E-05
38 Broy./Diag. 0.40E+00 7.3 0.00000552 -4911.6667059039 -1.62E-05
39 Broy./Diag. 0.40E+00 7.5 0.00000776 -4911.6667232475 -1.73E-05
40 Broy./Diag. 0.40E+00 7.2 0.00000713 -4911.6666988272 2.44E-05
41 Broy./Diag. 0.40E+00 7.3 0.00000448 -4911.6667222465 -2.34E-05
42 Broy./Diag. 0.40E+00 7.2 0.00000659 -4911.6667073523 1.49E-05
43 Broy./Diag. 0.40E+00 7.2 0.00000521 -4911.6667271765 -1.98E-05
44 Broy./Diag. 0.40E+00 7.0 0.00000254 -4911.6667204694 6.71E-06
45 Broy./Diag. 0.40E+00 6.9 0.00000284 -4911.6667155620 4.91E-06
46 Broy./Diag. 0.40E+00 7.2 0.00000343 -4911.6667279034 -1.23E-05
47 Broy./Diag. 0.40E+00 7.3 0.00000195 -4911.6667175797 1.03E-05
48 Broy./Diag. 0.40E+00 7.4 0.00000308 -4911.6667276925 -1.01E-05
49 Broy./Diag. 0.40E+00 7.1 0.00000295 -4911.6667199095 7.78E-06
50 Broy./Diag. 0.40E+00 8.1 0.00000149 -4911.6667251450 -5.24E-06
51 Broy./Diag. 0.40E+00 7.1 0.00000162 -4911.6667296347 -4.49E-06
52 Broy./Diag. 0.40E+00 7.1 0.00000175 -4911.6667235290 6.11E-06
53 Broy./Diag. 0.40E+00 7.0 0.00000097 -4911.6667294145 -5.89E-06
*** SCF run converged in 53 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008227185089
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.17631037036563
Hartree energy: 1781.30810640101299
Exchange-correlation energy: -779.82442286090907
Electronic entropic energy: -0.23638306576763
Fermi energy: 0.08887012351070
Total energy: -4911.66672941447359
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.666731512982551
MD| ***************************************************************************
MD| Step number 10
MD| Time [fs] 20.000000
MD| Conserved quantity [hartree] -0.491131286090E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 389.277947 414.125037
MD| Energy drift per atom [K] 0.137730779045E+02 -0.558912877315E+01
MD| Potential energy [hartree] -0.491166673151E+04 -0.491167909724E+04
MD| Kinetic energy [hartree] 0.353870613621E+00 0.356318007259E+00
MD| Temperature [K] 942.982012 949.503741
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 930
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.02104037 -4911.6623962291 -4.91E+03
2 Broy./Diag. 0.40E+00 7.5 0.03261574 -4911.6686497413 -6.25E-03
3 Broy./Diag. 0.40E+00 7.0 0.03229797 -4911.6573418703 1.13E-02
4 Broy./Diag. 0.40E+00 7.6 0.02611553 -4911.6393233195 1.80E-02
5 Broy./Diag. 0.40E+00 7.1 0.01431637 -4911.6868631623 -4.75E-02
6 Broy./Diag. 0.40E+00 7.2 0.00595386 -4911.6462045563 4.07E-02
7 Broy./Diag. 0.40E+00 7.2 0.00172266 -4911.6606839617 -1.45E-02
8 Broy./Diag. 0.40E+00 7.2 0.00143930 -4911.6718561751 -1.12E-02
9 Broy./Diag. 0.40E+00 7.4 0.00073800 -4911.6627571549 9.10E-03
10 Broy./Diag. 0.40E+00 7.0 0.00037471 -4911.6637470173 -9.90E-04
11 Broy./Diag. 0.40E+00 7.1 0.00033062 -4911.6633678224 3.79E-04
12 Broy./Diag. 0.40E+00 7.4 0.00033746 -4911.6642191574 -8.51E-04
13 Broy./Diag. 0.40E+00 6.9 0.00017517 -4911.6634425552 7.77E-04
14 Broy./Diag. 0.40E+00 7.0 0.00010962 -4911.6636442494 -2.02E-04
15 Broy./Diag. 0.40E+00 7.4 0.00013228 -4911.6643318185 -6.88E-04
16 Broy./Diag. 0.40E+00 7.4 0.00010223 -4911.6638786463 4.53E-04
17 Broy./Diag. 0.40E+00 7.5 0.00009536 -4911.6640815042 -2.03E-04
18 Broy./Diag. 0.40E+00 6.7 0.00011403 -4911.6639110693 1.70E-04
19 Broy./Diag. 0.40E+00 7.4 0.00007460 -4911.6642592851 -3.48E-04
20 Broy./Diag. 0.40E+00 8.2 0.00005305 -4911.6642134729 4.58E-05
21 Broy./Diag. 0.40E+00 7.4 0.00005358 -4911.6640509482 1.63E-04
22 Broy./Diag. 0.40E+00 7.5 0.00004586 -4911.6642801008 -2.29E-04
23 Broy./Diag. 0.40E+00 6.9 0.00003277 -4911.6642042718 7.58E-05
24 Broy./Diag. 0.40E+00 7.0 0.00004651 -4911.6643226706 -1.18E-04
25 Broy./Diag. 0.40E+00 7.0 0.00003159 -4911.6641977941 1.25E-04
26 Broy./Diag. 0.40E+00 7.1 0.00002189 -4911.6642540452 -5.63E-05
27 Broy./Diag. 0.40E+00 7.4 0.00002545 -4911.6643390288 -8.50E-05
28 Broy./Diag. 0.40E+00 7.4 0.00002520 -4911.6642407688 9.83E-05
29 Broy./Diag. 0.40E+00 7.3 0.00001626 -4911.6643281655 -8.74E-05
30 Broy./Diag. 0.40E+00 7.0 0.00002609 -4911.6642739963 5.42E-05
31 Broy./Diag. 0.40E+00 7.2 0.00001888 -4911.6643552524 -8.13E-05
32 Broy./Diag. 0.40E+00 7.1 0.00001093 -4911.6643421770 1.31E-05
33 Broy./Diag. 0.40E+00 7.4 0.00000958 -4911.6643159093 2.63E-05
34 Broy./Diag. 0.40E+00 7.4 0.00001092 -4911.6643620205 -4.61E-05
35 Broy./Diag. 0.40E+00 7.3 0.00000573 -4911.6643342016 2.78E-05
36 Broy./Diag. 0.40E+00 7.6 0.00001036 -4911.6643656757 -3.15E-05
37 Broy./Diag. 0.40E+00 7.0 0.00000902 -4911.6643378783 2.78E-05
38 Broy./Diag. 0.40E+00 6.9 0.00000569 -4911.6643532495 -1.54E-05
39 Broy./Diag. 0.40E+00 7.3 0.00000468 -4911.6643717771 -1.85E-05
40 Broy./Diag. 0.40E+00 7.2 0.00000655 -4911.6643547877 1.70E-05
41 Broy./Diag. 0.40E+00 7.0 0.00000342 -4911.6643740267 -1.92E-05
42 Broy./Diag. 0.40E+00 7.1 0.00000525 -4911.6643585573 1.55E-05
43 Broy./Diag. 0.40E+00 6.8 0.00000465 -4911.6643784847 -1.99E-05
44 Broy./Diag. 0.40E+00 6.9 0.00000241 -4911.6643729393 5.55E-06
45 Broy./Diag. 0.40E+00 7.3 0.00000187 -4911.6643681755 4.76E-06
46 Broy./Diag. 0.40E+00 7.2 0.00000310 -4911.6643784276 -1.03E-05
47 Broy./Diag. 0.40E+00 6.7 0.00000188 -4911.6643701986 8.23E-06
48 Broy./Diag. 0.40E+00 7.0 0.00000258 -4911.6643808016 -1.06E-05
49 Broy./Diag. 0.40E+00 7.3 0.00000274 -4911.6643725472 8.25E-06
50 Broy./Diag. 0.40E+00 7.4 0.00000133 -4911.6643774132 -4.87E-06
51 Broy./Diag. 0.40E+00 8.0 0.00000121 -4911.6643819796 -4.57E-06
52 Broy./Diag. 0.40E+00 7.4 0.00000142 -4911.6643774437 4.54E-06
53 Broy./Diag. 0.40E+00 11.6 0.00000098 -4911.6643822295 -4.79E-06
*** SCF run converged in 53 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008228998199
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.19724174173598
Hartree energy: 1781.29663715995730
Exchange-correlation energy: -779.83128507196147
Electronic entropic energy: -0.23663581661143
Fermi energy: 0.08885478418086
Total energy: -4911.66438222946817
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.664385065412716
MD| ***************************************************************************
MD| Step number 11
MD| Time [fs] 22.000000
MD| Conserved quantity [hartree] -0.491131715674E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 396.508375 412.523522
MD| Energy drift per atom [K] 0.484861912126E+01 -0.464024260093E+01
MD| Potential energy [hartree] -0.491166438507E+04 -0.491167775977E+04
MD| Kinetic energy [hartree] 0.347228324875E+00 0.355491672496E+00
MD| Temperature [K] 925.281874 947.301753
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 930
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.1 0.01760003 -4911.6607604458 -4.91E+03
2 Broy./Diag. 0.40E+00 7.4 0.01757891 -4911.6492525567 1.15E-02
3 Broy./Diag. 0.40E+00 7.0 0.01960412 -4911.6763949616 -2.71E-02
4 Broy./Diag. 0.40E+00 7.0 0.01422060 -4911.6276402007 4.88E-02
5 Broy./Diag. 0.40E+00 7.2 0.01134581 -4911.6760832570 -4.84E-02
6 Broy./Diag. 0.40E+00 7.6 0.00792570 -4911.6411168871 3.50E-02
7 Broy./Diag. 0.40E+00 7.4 0.00262708 -4911.6639182414 -2.28E-02
8 Broy./Diag. 0.40E+00 7.3 0.00209792 -4911.6639560988 -3.79E-05
9 Broy./Diag. 0.40E+00 7.4 0.00075514 -4911.6608310727 3.13E-03
10 Broy./Diag. 0.40E+00 7.4 0.00044646 -4911.6635379317 -2.71E-03
11 Broy./Diag. 0.40E+00 7.6 0.00035093 -4911.6615920823 1.95E-03
12 Broy./Diag. 0.40E+00 6.8 0.00039009 -4911.6626063242 -1.01E-03
13 Broy./Diag. 0.40E+00 6.6 0.00025756 -4911.6615928102 1.01E-03
14 Broy./Diag. 0.40E+00 6.6 0.00016817 -4911.6622983878 -7.06E-04
15 Broy./Diag. 0.40E+00 7.2 0.00016593 -4911.6625039666 -2.06E-04
16 Broy./Diag. 0.40E+00 7.4 0.00009799 -4911.6621633455 3.41E-04
17 Broy./Diag. 0.40E+00 7.3 0.00009077 -4911.6625920554 -4.29E-04
18 Broy./Diag. 0.40E+00 7.1 0.00011188 -4911.6623092697 2.83E-04
19 Broy./Diag. 0.40E+00 7.4 0.00008933 -4911.6626395239 -3.30E-04
20 Broy./Diag. 0.40E+00 8.0 0.00005430 -4911.6624282460 2.11E-04
21 Broy./Diag. 0.40E+00 6.9 0.00006576 -4911.6624735461 -4.53E-05
22 Broy./Diag. 0.40E+00 9.6 0.00004359 -4911.6626409436 -1.67E-04
23 Broy./Diag. 0.40E+00 8.0 0.00003532 -4911.6624927586 1.48E-04
24 Broy./Diag. 0.40E+00 10.5 0.00004669 -4911.6626742699 -1.82E-04
25 Broy./Diag. 0.40E+00 7.7 0.00003779 -4911.6625586674 1.16E-04
26 Broy./Diag. 0.40E+00 7.3 0.00002000 -4911.6626533729 -9.47E-05
27 Broy./Diag. 0.40E+00 7.3 0.00003057 -4911.6626624057 -9.03E-06
28 Broy./Diag. 0.40E+00 6.8 0.00002226 -4911.6625956225 6.68E-05
29 Broy./Diag. 0.40E+00 7.5 0.00001419 -4911.6626951330 -9.95E-05
30 Broy./Diag. 0.40E+00 7.8 0.00002386 -4911.6626315571 6.36E-05
31 Broy./Diag. 0.40E+00 6.9 0.00002155 -4911.6627026795 -7.11E-05
32 Broy./Diag. 0.40E+00 7.1 0.00001130 -4911.6626729110 2.98E-05
33 Broy./Diag. 0.40E+00 7.3 0.00001411 -4911.6626871379 -1.42E-05
34 Broy./Diag. 0.40E+00 7.2 0.00001149 -4911.6627170042 -2.99E-05
35 Broy./Diag. 0.40E+00 7.2 0.00000545 -4911.6626830726 3.39E-05
36 Broy./Diag. 0.40E+00 7.3 0.00001002 -4911.6627221988 -3.91E-05
37 Broy./Diag. 0.40E+00 7.2 0.00000869 -4911.6626938014 2.84E-05
38 Broy./Diag. 0.40E+00 7.1 0.00000528 -4911.6627150046 -2.12E-05
39 Broy./Diag. 0.40E+00 7.1 0.00000691 -4911.6627135824 1.42E-06
40 Broy./Diag. 0.40E+00 7.1 0.00000650 -4911.6627094089 4.17E-06
41 Broy./Diag. 0.40E+00 7.2 0.00000300 -4911.6627301954 -2.08E-05
42 Broy./Diag. 0.40E+00 7.2 0.00000549 -4911.6627098977 2.03E-05
43 Broy./Diag. 0.40E+00 7.2 0.00000506 -4911.6627315755 -2.17E-05
44 Broy./Diag. 0.40E+00 6.8 0.00000275 -4911.6627237314 7.84E-06
45 Broy./Diag. 0.40E+00 7.1 0.00000257 -4911.6627255679 -1.84E-06
46 Broy./Diag. 0.40E+00 7.5 0.00000290 -4911.6627297976 -4.23E-06
47 Broy./Diag. 0.40E+00 8.0 0.00000159 -4911.6627226651 7.13E-06
48 Broy./Diag. 0.40E+00 7.1 0.00000239 -4911.6627350771 -1.24E-05
49 Broy./Diag. 0.40E+00 7.3 0.00000262 -4911.6627268824 8.19E-06
50 Broy./Diag. 0.40E+00 7.3 0.00000173 -4911.6627320283 -5.15E-06
51 Broy./Diag. 0.40E+00 6.7 0.00000157 -4911.6627328642 -8.36E-07
52 Broy./Diag. 0.40E+00 7.0 0.00000159 -4911.6627324077 4.57E-07
53 Broy./Diag. 0.40E+00 7.1 0.00000090 -4911.6627364866 -4.08E-06
*** SCF run converged in 53 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008228597689
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.21330232242417
Hartree energy: 1781.28799416925995
Exchange-correlation energy: -779.83682566601010
Electronic entropic energy: -0.23686705522132
Fermi energy: 0.08883854003009
Total energy: -4911.66273648658535
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.662738695333246
MD| ***************************************************************************
MD| Step number 12
MD| Time [fs] 24.000000
MD| Conserved quantity [hartree] -0.491131416369E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 403.441770 411.766709
MD| Energy drift per atom [K] 0.110665723895E+02 -0.333134135173E+01
MD| Potential energy [hartree] -0.491166273870E+04 -0.491167650801E+04
MD| Kinetic energy [hartree] 0.348575003487E+00 0.354915283412E+00
MD| Temperature [K] 928.870456 945.765811
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 930
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 5.8 0.01848053 -4911.6594767759 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.01999140 -4911.6656732777 -6.20E-03
3 Broy./Diag. 0.40E+00 7.3 0.02231783 -4911.6638987851 1.77E-03
4 Broy./Diag. 0.40E+00 7.0 0.01602300 -4911.6468974696 1.70E-02
5 Broy./Diag. 0.40E+00 7.3 0.01302500 -4911.6743745686 -2.75E-02
6 Broy./Diag. 0.40E+00 7.6 0.00799472 -4911.6421843624 3.22E-02
7 Broy./Diag. 0.40E+00 7.3 0.00239426 -4911.6640030885 -2.18E-02
8 Broy./Diag. 0.40E+00 7.1 0.00161576 -4911.6617118417 2.29E-03
9 Broy./Diag. 0.40E+00 7.0 0.00080572 -4911.6602859574 1.43E-03
10 Broy./Diag. 0.40E+00 7.2 0.00048322 -4911.6632557651 -2.97E-03
11 Broy./Diag. 0.40E+00 7.2 0.00033416 -4911.6611609399 2.09E-03
12 Broy./Diag. 0.40E+00 7.6 0.00037179 -4911.6617643823 -6.03E-04
13 Broy./Diag. 0.40E+00 7.4 0.00021329 -4911.6609701929 7.94E-04
14 Broy./Diag. 0.40E+00 7.2 0.00011029 -4911.6615840872 -6.14E-04
15 Broy./Diag. 0.40E+00 6.9 0.00013178 -4911.6615969000 -1.28E-05
16 Broy./Diag. 0.40E+00 7.2 0.00010044 -4911.6612790305 3.18E-04
17 Broy./Diag. 0.40E+00 7.0 0.00007330 -4911.6616855867 -4.07E-04
18 Broy./Diag. 0.40E+00 7.1 0.00010059 -4911.6614466463 2.39E-04
19 Broy./Diag. 0.40E+00 6.5 0.00007197 -4911.6616209044 -1.74E-04
20 Broy./Diag. 0.40E+00 7.6 0.00003911 -4911.6614451137 1.76E-04
21 Broy./Diag. 0.40E+00 7.0 0.00004513 -4911.6614982083 -5.31E-05
22 Broy./Diag. 0.40E+00 7.2 0.00004216 -4911.6615971258 -9.89E-05
23 Broy./Diag. 0.40E+00 7.0 0.00002514 -4911.6614413622 1.56E-04
24 Broy./Diag. 0.40E+00 7.3 0.00003681 -4911.6615614269 -1.20E-04
25 Broy./Diag. 0.40E+00 7.0 0.00003152 -4911.6614964361 6.50E-05
26 Broy./Diag. 0.40E+00 7.2 0.00001585 -4911.6615637099 -6.73E-05
27 Broy./Diag. 0.40E+00 7.4 0.00002057 -4911.6615346211 2.91E-05
28 Broy./Diag. 0.40E+00 7.1 0.00002098 -4911.6614959416 3.87E-05
29 Broy./Diag. 0.40E+00 7.3 0.00001070 -4911.6615690402 -7.31E-05
30 Broy./Diag. 0.40E+00 7.4 0.00001774 -4911.6615096631 5.94E-05
31 Broy./Diag. 0.40E+00 7.0 0.00001520 -4911.6615480968 -3.84E-05
32 Broy./Diag. 0.40E+00 7.2 0.00000718 -4911.6615236051 2.45E-05
33 Broy./Diag. 0.40E+00 7.1 0.00000834 -4911.6615371824 -1.36E-05
34 Broy./Diag. 0.40E+00 6.9 0.00000964 -4911.6615506070 -1.34E-05
35 Broy./Diag. 0.40E+00 7.2 0.00000465 -4911.6615215915 2.90E-05
36 Broy./Diag. 0.40E+00 7.2 0.00000819 -4911.6615515964 -3.00E-05
37 Broy./Diag. 0.40E+00 7.2 0.00000733 -4911.6615311603 2.04E-05
38 Broy./Diag. 0.40E+00 7.1 0.00000415 -4911.6615420019 -1.08E-05
39 Broy./Diag. 0.40E+00 7.2 0.00000382 -4911.6615376000 4.40E-06
40 Broy./Diag. 0.40E+00 7.3 0.00000512 -4911.6615341460 3.45E-06
41 Broy./Diag. 0.40E+00 7.3 0.00000272 -4911.6615478554 -1.37E-05
42 Broy./Diag. 0.40E+00 6.9 0.00000406 -4911.6615313046 1.66E-05
43 Broy./Diag. 0.40E+00 6.6 0.00000369 -4911.6615439902 -1.27E-05
44 Broy./Diag. 0.40E+00 7.0 0.00000213 -4911.6615390224 4.97E-06
45 Broy./Diag. 0.40E+00 6.9 0.00000163 -4911.6615402052 -1.18E-06
46 Broy./Diag. 0.40E+00 7.3 0.00000252 -4911.6615409627 -7.57E-07
47 Broy./Diag. 0.40E+00 7.2 0.00000157 -4911.6615353015 5.66E-06
48 Broy./Diag. 0.40E+00 7.2 0.00000192 -4911.6615442489 -8.95E-06
49 Broy./Diag. 0.40E+00 7.3 0.00000200 -4911.6615369946 7.25E-06
50 Broy./Diag. 0.40E+00 7.0 0.00000117 -4911.6615398014 -2.81E-06
51 Broy./Diag. 0.40E+00 7.3 0.00000092 -4911.6615398165 -1.51E-08
*** SCF run converged in 51 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008227515179
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.22991887285571
Hartree energy: 1781.27864236359778
Exchange-correlation energy: -779.84270685283900
Electronic entropic energy: -0.23705395719510
Fermi energy: 0.08883713890153
Total energy: -4911.66153981648040
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.661539655886372
MD| ***************************************************************************
MD| Step number 13
MD| Time [fs] 26.000000
MD| Conserved quantity [hartree] -0.491129638941E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 372.896869 408.776722
MD| Energy drift per atom [K] 0.479920149476E+02 0.616609132832E+00
MD| Potential energy [hartree] -0.491166153966E+04 -0.491167535660E+04
MD| Kinetic energy [hartree] 0.365150244863E+00 0.355702588139E+00
MD| Temperature [K] 973.039578 947.863793
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 930
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.02391611 -4911.6585176466 -4.91E+03
2 Broy./Diag. 0.40E+00 7.3 0.02614969 -4911.6807140930 -2.22E-02
3 Broy./Diag. 0.40E+00 7.1 0.02794131 -4911.6595731112 2.11E-02
4 Broy./Diag. 0.40E+00 7.1 0.01271408 -4911.6396731259 1.99E-02
5 Broy./Diag. 0.40E+00 7.4 0.01003854 -4911.6841218626 -4.44E-02
6 Broy./Diag. 0.40E+00 7.2 0.00773681 -4911.6343475234 4.98E-02
7 Broy./Diag. 0.40E+00 7.4 0.00408589 -4911.6636281131 -2.93E-02
8 Broy./Diag. 0.40E+00 7.9 0.00201620 -4911.6639788129 -3.51E-04
9 Broy./Diag. 0.40E+00 7.2 0.00081697 -4911.6611867897 2.79E-03
10 Broy./Diag. 0.40E+00 7.3 0.00056134 -4911.6616563148 -4.70E-04
11 Broy./Diag. 0.40E+00 7.1 0.00031886 -4911.6604815226 1.17E-03
12 Broy./Diag. 0.40E+00 6.8 0.00033293 -4911.6619471316 -1.47E-03
13 Broy./Diag. 0.40E+00 7.2 0.00027945 -4911.6605310291 1.42E-03
14 Broy./Diag. 0.40E+00 6.8 0.00018219 -4911.6610135724 -4.83E-04
15 Broy./Diag. 0.40E+00 7.4 0.00014665 -4911.6612069212 -1.93E-04
16 Broy./Diag. 0.40E+00 7.2 0.00010774 -4911.6609476697 2.59E-04
17 Broy./Diag. 0.40E+00 7.5 0.00007283 -4911.6611446140 -1.97E-04
18 Broy./Diag. 0.40E+00 7.4 0.00010785 -4911.6606956183 4.49E-04
19 Broy./Diag. 0.40E+00 7.4 0.00008835 -4911.6611043177 -4.09E-04
20 Broy./Diag. 0.40E+00 7.0 0.00006264 -4911.6608914782 2.13E-04
21 Broy./Diag. 0.40E+00 7.3 0.00006422 -4911.6608312943 6.02E-05
22 Broy./Diag. 0.40E+00 7.2 0.00004201 -4911.6609040063 -7.27E-05
23 Broy./Diag. 0.40E+00 7.2 0.00002886 -4911.6607910019 1.13E-04
24 Broy./Diag. 0.40E+00 7.8 0.00003563 -4911.6609622733 -1.71E-04
25 Broy./Diag. 0.40E+00 7.1 0.00004160 -4911.6607779530 1.84E-04
26 Broy./Diag. 0.40E+00 7.0 0.00002922 -4911.6608531646 -7.52E-05
27 Broy./Diag. 0.40E+00 7.3 0.00003081 -4911.6608118714 4.13E-05
28 Broy./Diag. 0.40E+00 7.9 0.00002731 -4911.6607944602 1.74E-05
29 Broy./Diag. 0.40E+00 7.2 0.00001488 -4911.6608402209 -4.58E-05
30 Broy./Diag. 0.40E+00 7.2 0.00001798 -4911.6607302033 1.10E-04
31 Broy./Diag. 0.40E+00 7.3 0.00001771 -4911.6608179782 -8.78E-05
32 Broy./Diag. 0.40E+00 6.6 0.00001207 -4911.6607794236 3.86E-05
33 Broy./Diag. 0.40E+00 7.6 0.00001138 -4911.6607781502 1.27E-06
34 Broy./Diag. 0.40E+00 7.4 0.00001089 -4911.6607779517 1.98E-07
35 Broy./Diag. 0.40E+00 7.2 0.00000642 -4911.6607551456 2.28E-05
36 Broy./Diag. 0.40E+00 7.4 0.00000853 -4911.6607952330 -4.01E-05
37 Broy./Diag. 0.40E+00 7.1 0.00000961 -4911.6607455569 4.97E-05
38 Broy./Diag. 0.40E+00 7.1 0.00000785 -4911.6607573306 -1.18E-05
39 Broy./Diag. 0.40E+00 7.4 0.00000601 -4911.6607578314 -5.01E-07
40 Broy./Diag. 0.40E+00 7.1 0.00000689 -4911.6607531206 4.71E-06
41 Broy./Diag. 0.40E+00 7.4 0.00000375 -4911.6607628835 -9.76E-06
42 Broy./Diag. 0.40E+00 7.3 0.00000425 -4911.6607365864 2.63E-05
43 Broy./Diag. 0.40E+00 7.2 0.00000408 -4911.6607595874 -2.30E-05
44 Broy./Diag. 0.40E+00 7.2 0.00000394 -4911.6607479041 1.17E-05
45 Broy./Diag. 0.40E+00 7.1 0.00000267 -4911.6607467933 1.11E-06
46 Broy./Diag. 0.40E+00 7.2 0.00000348 -4911.6607435116 3.28E-06
47 Broy./Diag. 0.40E+00 7.2 0.00000244 -4911.6607392653 4.25E-06
48 Broy./Diag. 0.40E+00 7.4 0.00000233 -4911.6607532352 -1.40E-05
49 Broy./Diag. 0.40E+00 7.5 0.00000235 -4911.6607364006 1.68E-05
50 Broy./Diag. 0.40E+00 7.4 0.00000196 -4911.6607413999 -5.00E-06
51 Broy./Diag. 0.40E+00 6.9 0.00000129 -4911.6607411322 2.68E-07
52 Broy./Diag. 0.40E+00 7.3 0.00000156 -4911.6607408138 3.18E-07
53 Broy./Diag. 0.40E+00 7.2 0.00000111 -4911.6607414099 -5.96E-07
54 Broy./Diag. 0.40E+00 7.4 0.00000109 -4911.6607350404 6.37E-06
55 Broy./Diag. 0.40E+00 7.3 0.00000127 -4911.6607419574 -6.92E-06
56 Broy./Diag. 0.40E+00 7.1 0.00000113 -4911.6607382374 3.72E-06
57 Broy./Diag. 0.40E+00 7.4 0.00000087 -4911.6607369647 1.27E-06
*** SCF run converged in 57 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008226707428
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.24749746864472
Hartree energy: 1781.26831114819151
Exchange-correlation energy: -779.84906541012106
Electronic entropic energy: -0.23713993295036
Fermi energy: 0.08884734449923
Total energy: -4911.66073696473268
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.660733708745283
MD| ***************************************************************************
MD| Step number 14
MD| Time [fs] 28.000000
MD| Conserved quantity [hartree] -0.491129141319E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 421.471108 409.683464
MD| Energy drift per atom [K] 0.583299296967E+02 0.473898917311E+01
MD| Potential energy [hartree] -0.491166073371E+04 -0.491167431211E+04
MD| Kinetic energy [hartree] 0.369320514314E+00 0.356675297152E+00
MD| Temperature [K] 984.152366 950.455834
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 930
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.6 0.02683501 -4911.6577671378 -4.91E+03
2 Broy./Diag. 0.40E+00 7.5 0.03192835 -4911.6726294199 -1.49E-02
3 Broy./Diag. 0.40E+00 6.9 0.04335016 -4911.6859501021 -1.33E-02
4 Broy./Diag. 0.40E+00 7.1 0.02607442 -4911.6180621221 6.79E-02
5 Broy./Diag. 0.40E+00 7.0 0.00805436 -4911.6768911693 -5.88E-02
6 Broy./Diag. 0.40E+00 7.7 0.00467380 -4911.6483415687 2.85E-02
7 Broy./Diag. 0.40E+00 7.4 0.00415819 -4911.6613659867 -1.30E-02
8 Broy./Diag. 0.40E+00 7.3 0.00294401 -4911.6664673109 -5.10E-03
9 Broy./Diag. 0.40E+00 7.6 0.00085848 -4911.6595482789 6.92E-03
10 Broy./Diag. 0.40E+00 7.1 0.00070173 -4911.6623362189 -2.79E-03
11 Broy./Diag. 0.40E+00 7.2 0.00041334 -4911.6598421256 2.49E-03
12 Broy./Diag. 0.40E+00 7.2 0.00022380 -4911.6610584451 -1.22E-03
13 Broy./Diag. 0.40E+00 7.5 0.00016252 -4911.6605399536 5.18E-04
14 Broy./Diag. 0.40E+00 7.4 0.00025059 -4911.6604731550 6.68E-05
15 Broy./Diag. 0.40E+00 7.0 0.00019530 -4911.6609030846 -4.30E-04
16 Broy./Diag. 0.40E+00 7.2 0.00011865 -4911.6603242159 5.79E-04
17 Broy./Diag. 0.40E+00 7.1 0.00012125 -4911.6607009221 -3.77E-04
18 Broy./Diag. 0.40E+00 7.0 0.00006953 -4911.6601767274 5.24E-04
19 Broy./Diag. 0.40E+00 7.1 0.00005916 -4911.6602864269 -1.10E-04
20 Broy./Diag. 0.40E+00 7.2 0.00005766 -4911.6603330075 -4.66E-05
21 Broy./Diag. 0.40E+00 7.4 0.00008057 -4911.6601685288 1.64E-04
22 Broy./Diag. 0.40E+00 7.1 0.00005257 -4911.6603420153 -1.73E-04
23 Broy./Diag. 0.40E+00 7.3 0.00004227 -4911.6600848561 2.57E-04
24 Broy./Diag. 0.40E+00 7.5 0.00003022 -4911.6602551000 -1.70E-04
25 Broy./Diag. 0.40E+00 7.3 0.00002155 -4911.6601782938 7.68E-05
26 Broy./Diag. 0.40E+00 6.8 0.00001867 -4911.6601121109 6.62E-05
27 Broy./Diag. 0.40E+00 6.9 0.00002121 -4911.6601498828 -3.78E-05
28 Broy./Diag. 0.40E+00 7.4 0.00001739 -4911.6601124624 3.74E-05
29 Broy./Diag. 0.40E+00 7.0 0.00001343 -4911.6601703577 -5.79E-05
30 Broy./Diag. 0.40E+00 7.4 0.00001090 -4911.6600916542 7.87E-05
31 Broy./Diag. 0.40E+00 7.5 0.00000890 -4911.6601198394 -2.82E-05
32 Broy./Diag. 0.40E+00 8.1 0.00001066 -4911.6601321565 -1.23E-05
33 Broy./Diag. 0.40E+00 7.2 0.00001174 -4911.6601028825 2.93E-05
34 Broy./Diag. 0.40E+00 7.1 0.00001047 -4911.6601013820 1.50E-06
35 Broy./Diag. 0.40E+00 6.9 0.00000887 -4911.6600730159 2.84E-05
36 Broy./Diag. 0.40E+00 7.3 0.00000633 -4911.6601183233 -4.53E-05
37 Broy./Diag. 0.40E+00 7.0 0.00000405 -4911.6600918779 2.64E-05
38 Broy./Diag. 0.40E+00 7.2 0.00000472 -4911.6600788769 1.30E-05
39 Broy./Diag. 0.40E+00 7.2 0.00000446 -4911.6600920645 -1.32E-05
40 Broy./Diag. 0.40E+00 7.0 0.00000487 -4911.6600856196 6.44E-06
41 Broy./Diag. 0.40E+00 7.0 0.00000468 -4911.6600964349 -1.08E-05
42 Broy./Diag. 0.40E+00 7.0 0.00000332 -4911.6600685797 2.79E-05
43 Broy./Diag. 0.40E+00 7.1 0.00000277 -4911.6600810686 -1.25E-05
44 Broy./Diag. 0.40E+00 7.3 0.00000275 -4911.6600874488 -6.38E-06
45 Broy./Diag. 0.40E+00 7.3 0.00000276 -4911.6600743554 1.31E-05
46 Broy./Diag. 0.40E+00 7.2 0.00000223 -4911.6600768362 -2.48E-06
47 Broy./Diag. 0.40E+00 7.4 0.00000226 -4911.6600712827 5.55E-06
48 Broy./Diag. 0.40E+00 7.7 0.00000165 -4911.6600828899 -1.16E-05
49 Broy./Diag. 0.40E+00 8.0 0.00000125 -4911.6600736172 9.27E-06
50 Broy./Diag. 0.40E+00 7.4 0.00000130 -4911.6600705718 3.05E-06
51 Broy./Diag. 0.40E+00 7.1 0.00000161 -4911.6600744647 -3.89E-06
52 Broy./Diag. 0.40E+00 7.3 0.00000151 -4911.6600729382 1.53E-06
53 Broy./Diag. 0.40E+00 7.1 0.00000138 -4911.6600737725 -8.34E-07
54 Broy./Diag. 0.40E+00 6.8 0.00000107 -4911.6600664145 7.36E-06
55 Broy./Diag. 0.40E+00 7.0 0.00000077 -4911.6600716493 -5.23E-06
*** SCF run converged in 55 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008227179438
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.26605827997400
Hartree energy: 1781.25729012820807
Exchange-correlation energy: -779.85590812109717
Electronic entropic energy: -0.23717170246821
Fermi energy: 0.08886406505986
Total energy: -4911.66007164933580
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.660066329308393
MD| ***************************************************************************
MD| Step number 15
MD| Time [fs] 30.000000
MD| Conserved quantity [hartree] -0.491129568600E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 407.037434 409.507062
MD| Energy drift per atom [K] 0.494533251989E+02 0.771994490817E+01
MD| Potential energy [hartree] -0.491166006633E+04 -0.491167336239E+04
MD| Kinetic energy [hartree] 0.364380328644E+00 0.357188965918E+00
MD| Temperature [K] 970.987932 951.824641
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 930
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.02492351 -4911.6576207805 -4.91E+03
2 Broy./Diag. 0.40E+00 7.2 0.03274187 -4911.6849297034 -2.73E-02
3 Broy./Diag. 0.40E+00 6.9 0.04326431 -4911.6776355770 7.29E-03
4 Broy./Diag. 0.40E+00 7.2 0.02493226 -4911.6274815044 5.02E-02
5 Broy./Diag. 0.40E+00 7.0 0.00755419 -4911.6757303474 -4.82E-02
6 Broy./Diag. 0.40E+00 6.9 0.00506871 -4911.6525088116 2.32E-02
7 Broy./Diag. 0.40E+00 7.3 0.00477831 -4911.6573801822 -4.87E-03
8 Broy./Diag. 0.40E+00 7.3 0.00272091 -4911.6683404278 -1.10E-02
9 Broy./Diag. 0.40E+00 7.2 0.00090836 -4911.6603042761 8.04E-03
10 Broy./Diag. 0.40E+00 7.0 0.00077197 -4911.6617629058 -1.46E-03
11 Broy./Diag. 0.40E+00 7.0 0.00040436 -4911.6596773967 2.09E-03
12 Broy./Diag. 0.40E+00 6.8 0.00020665 -4911.6609867727 -1.31E-03
13 Broy./Diag. 0.40E+00 7.5 0.00021777 -4911.6607486120 2.38E-04
14 Broy./Diag. 0.40E+00 7.2 0.00023778 -4911.6603029625 4.46E-04
15 Broy./Diag. 0.40E+00 6.8 0.00016863 -4911.6608393170 -5.36E-04
16 Broy./Diag. 0.40E+00 7.2 0.00012479 -4911.6602788485 5.60E-04
17 Broy./Diag. 0.40E+00 7.1 0.00011864 -4911.6604524397 -1.74E-04
18 Broy./Diag. 0.40E+00 6.8 0.00005676 -4911.6599937739 4.59E-04
19 Broy./Diag. 0.40E+00 6.8 0.00007773 -4911.6601132286 -1.19E-04
20 Broy./Diag. 0.40E+00 7.1 0.00006378 -4911.6602480839 -1.35E-04
21 Broy./Diag. 0.40E+00 7.2 0.00006300 -4911.6599706332 2.77E-04
22 Broy./Diag. 0.40E+00 7.1 0.00004110 -4911.6600663359 -9.57E-05
23 Broy./Diag. 0.40E+00 8.5 0.00003506 -4911.6599280262 1.38E-04
24 Broy./Diag. 0.40E+00 7.0 0.00002337 -4911.6600313961 -1.03E-04
25 Broy./Diag. 0.40E+00 11.1 0.00001817 -4911.6599460081 8.54E-05
26 Broy./Diag. 0.40E+00 8.6 0.00001908 -4911.6598881822 5.78E-05
27 Broy./Diag. 0.40E+00 10.0 0.00001618 -4911.6599675033 -7.93E-05
28 Broy./Diag. 0.40E+00 7.9 0.00001203 -4911.6599226796 4.48E-05
29 Broy./Diag. 0.40E+00 10.4 0.00001292 -4911.6599409248 -1.82E-05
30 Broy./Diag. 0.40E+00 7.0 0.00000848 -4911.6598870389 5.39E-05
31 Broy./Diag. 0.40E+00 7.4 0.00000648 -4911.6599188490 -3.18E-05
32 Broy./Diag. 0.40E+00 7.1 0.00000750 -4911.6599305354 -1.17E-05
33 Broy./Diag. 0.40E+00 7.4 0.00000561 -4911.6598949472 3.56E-05
34 Broy./Diag. 0.40E+00 7.3 0.00000417 -4911.6599042982 -9.35E-06
35 Broy./Diag. 0.40E+00 6.8 0.00000512 -4911.6599004062 3.89E-06
36 Broy./Diag. 0.40E+00 7.2 0.00000336 -4911.6599153198 -1.49E-05
37 Broy./Diag. 0.40E+00 7.3 0.00000246 -4911.6598982646 1.71E-05
38 Broy./Diag. 0.40E+00 7.2 0.00000299 -4911.6598934482 4.82E-06
39 Broy./Diag. 0.40E+00 7.0 0.00000273 -4911.6599054592 -1.20E-05
40 Broy./Diag. 0.40E+00 7.4 0.00000196 -4911.6598988767 6.58E-06
41 Broy./Diag. 0.40E+00 7.5 0.00000252 -4911.6598975268 1.35E-06
42 Broy./Diag. 0.40E+00 7.0 0.00000195 -4911.6598898291 7.70E-06
43 Broy./Diag. 0.40E+00 7.2 0.00000147 -4911.6598981121 -8.28E-06
44 Broy./Diag. 0.40E+00 6.7 0.00000148 -4911.6598992396 -1.13E-06
45 Broy./Diag. 0.40E+00 7.1 0.00000154 -4911.6598904754 8.76E-06
46 Broy./Diag. 0.40E+00 8.2 0.00000109 -4911.6598944432 -3.97E-06
47 Broy./Diag. 0.40E+00 7.1 0.00000126 -4911.6598928514 1.59E-06
48 Broy./Diag. 0.40E+00 9.8 0.00000114 -4911.6598958479 -3.00E-06
49 Broy./Diag. 0.40E+00 8.0 0.00000065 -4911.6598903870 5.46E-06
*** SCF run converged in 49 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008228987147
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.28640179918239
Hartree energy: 1781.24528649615058
Exchange-correlation energy: -779.86413078661803
Electronic entropic energy: -0.23710767854197
Fermi energy: 0.08889198253372
Total energy: -4911.65989038696353
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.659888076546849
MD| ***************************************************************************
MD| Step number 16
MD| Time [fs] 32.000000
MD| Conserved quantity [hartree] -0.491131760888E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 374.818505 407.339027
MD| Energy drift per atom [K] 0.390932040296E+01 0.748178087659E+01
MD| Potential energy [hartree] -0.491165988808E+04 -0.491167252024E+04
MD| Kinetic energy [hartree] 0.342279198999E+00 0.356257105486E+00
MD| Temperature [K] 912.093616 949.341452
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 930
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 7.2 0.02235267 -4911.6579461755 -4.91E+03
2 Broy./Diag. 0.40E+00 6.7 0.03927515 -4911.6897251894 -3.18E-02
3 Broy./Diag. 0.40E+00 7.2 0.04568816 -4911.6918918038 -2.17E-03
4 Broy./Diag. 0.40E+00 7.5 0.02420290 -4911.6233956848 6.85E-02
5 Broy./Diag. 0.40E+00 7.2 0.00834610 -4911.6715566798 -4.82E-02
6 Broy./Diag. 0.40E+00 7.3 0.00727810 -4911.6644783632 7.08E-03
7 Broy./Diag. 0.40E+00 8.1 0.00459491 -4911.6510034822 1.35E-02
8 Broy./Diag. 0.40E+00 6.9 0.00204052 -4911.6709074634 -1.99E-02
9 Broy./Diag. 0.40E+00 7.3 0.00095583 -4911.6628478382 8.06E-03
10 Broy./Diag. 0.40E+00 7.1 0.00068900 -4911.6614180064 1.43E-03
11 Broy./Diag. 0.40E+00 7.3 0.00040123 -4911.6601726470 1.25E-03
12 Broy./Diag. 0.40E+00 7.4 0.00030333 -4911.6615762070 -1.40E-03
13 Broy./Diag. 0.40E+00 7.0 0.00025838 -4911.6616650033 -8.88E-05
14 Broy./Diag. 0.40E+00 7.4 0.00016792 -4911.6607449474 9.20E-04
15 Broy./Diag. 0.40E+00 7.3 0.00011427 -4911.6612486929 -5.04E-04
16 Broy./Diag. 0.40E+00 7.4 0.00010652 -4911.6607054352 5.43E-04
17 Broy./Diag. 0.40E+00 7.4 0.00010086 -4911.6605915683 1.14E-04
18 Broy./Diag. 0.40E+00 7.1 0.00006034 -4911.6603171929 2.74E-04
19 Broy./Diag. 0.40E+00 6.7 0.00007704 -4911.6604542266 -1.37E-04
20 Broy./Diag. 0.40E+00 7.1 0.00005451 -4911.6604624317 -8.21E-06
21 Broy./Diag. 0.40E+00 7.4 0.00003505 -4911.6602136702 2.49E-04
22 Broy./Diag. 0.40E+00 7.5 0.00002658 -4911.6602626499 -4.90E-05
23 Broy./Diag. 0.40E+00 8.0 0.00002579 -4911.6602087228 5.39E-05
24 Broy./Diag. 0.40E+00 7.1 0.00001898 -4911.6602126421 -3.92E-06
25 Broy./Diag. 0.40E+00 7.2 0.00001593 -4911.6601493003 6.33E-05
26 Broy./Diag. 0.40E+00 7.3 0.00001621 -4911.6601643383 -1.50E-05
27 Broy./Diag. 0.40E+00 7.6 0.00001340 -4911.6602053930 -4.11E-05
28 Broy./Diag. 0.40E+00 7.3 0.00000748 -4911.6601443060 6.11E-05
29 Broy./Diag. 0.40E+00 7.1 0.00000998 -4911.6601658974 -2.16E-05
30 Broy./Diag. 0.40E+00 7.2 0.00000792 -4911.6601550463 1.09E-05
31 Broy./Diag. 0.40E+00 7.1 0.00000577 -4911.6601727868 -1.77E-05
32 Broy./Diag. 0.40E+00 7.4 0.00000580 -4911.6601632650 9.52E-06
33 Broy./Diag. 0.40E+00 6.9 0.00000478 -4911.6601496732 1.36E-05
34 Broy./Diag. 0.40E+00 7.3 0.00000310 -4911.6601713243 -2.17E-05
35 Broy./Diag. 0.40E+00 7.3 0.00000351 -4911.6601609034 1.04E-05
36 Broy./Diag. 0.40E+00 7.0 0.00000309 -4911.6601644555 -3.55E-06
37 Broy./Diag. 0.40E+00 7.5 0.00000241 -4911.6601585908 5.86E-06
38 Broy./Diag. 0.40E+00 7.4 0.00000225 -4911.6601635197 -4.93E-06
39 Broy./Diag. 0.40E+00 7.2 0.00000210 -4911.6601671455 -3.63E-06
40 Broy./Diag. 0.40E+00 7.3 0.00000138 -4911.6601579286 9.22E-06
41 Broy./Diag. 0.40E+00 6.9 0.00000147 -4911.6601638002 -5.87E-06
42 Broy./Diag. 0.40E+00 7.1 0.00000129 -4911.6601624042 1.40E-06
43 Broy./Diag. 0.40E+00 7.0 0.00000095 -4911.6601644490 -2.04E-06
*** SCF run converged in 43 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008232005780
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.30713461070354
Hartree energy: 1781.23315830255456
Exchange-correlation energy: -779.87321134183333
Electronic entropic energy: -0.23690581538530
Fermi energy: 0.08893470932974
Total energy: -4911.66016444897741
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.660163119911886
MD| ***************************************************************************
MD| Step number 17
MD| Time [fs] 34.000000
MD| Conserved quantity [hartree] -0.491132146224E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 324.171995 402.446848
MD| Energy drift per atom [K] -0.409590938458E+01 0.680074027299E+01
MD| Potential energy [hartree] -0.491166016312E+04 -0.491167179335E+04
MD| Kinetic energy [hartree] 0.338700877517E+00 0.355224386193E+00
MD| Temperature [K] 902.558231 946.589498
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 930
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.0 0.02319182 -4911.6585519859 -4.91E+03
2 Broy./Diag. 0.40E+00 6.9 0.04038515 -4911.6966710776 -3.81E-02
3 Broy./Diag. 0.40E+00 6.7 0.04908198 -4911.6916745659 5.00E-03
4 Broy./Diag. 0.40E+00 7.0 0.02460147 -4911.6268519097 6.48E-02
5 Broy./Diag. 0.40E+00 7.2 0.00858359 -4911.6716391315 -4.48E-02
6 Broy./Diag. 0.40E+00 7.0 0.00683028 -4911.6688023088 2.84E-03
7 Broy./Diag. 0.40E+00 6.9 0.00419502 -4911.6500964121 1.87E-02
8 Broy./Diag. 0.40E+00 7.3 0.00170562 -4911.6716820678 -2.16E-02
9 Broy./Diag. 0.40E+00 6.9 0.00091522 -4911.6642254970 7.46E-03
10 Broy./Diag. 0.40E+00 7.2 0.00063963 -4911.6618571492 2.37E-03
11 Broy./Diag. 0.40E+00 7.0 0.00034663 -4911.6612472543 6.10E-04
12 Broy./Diag. 0.40E+00 7.0 0.00028825 -4911.6623357908 -1.09E-03
13 Broy./Diag. 0.40E+00 7.5 0.00022583 -4911.6623700723 -3.43E-05
14 Broy./Diag. 0.40E+00 7.2 0.00013866 -4911.6614961861 8.74E-04
15 Broy./Diag. 0.40E+00 7.3 0.00009689 -4911.6618235002 -3.27E-04
16 Broy./Diag. 0.40E+00 7.4 0.00009374 -4911.6613055977 5.18E-04
17 Broy./Diag. 0.40E+00 7.4 0.00008970 -4911.6611128027 1.93E-04
18 Broy./Diag. 0.40E+00 7.2 0.00005445 -4911.6609596907 1.53E-04
19 Broy./Diag. 0.40E+00 7.2 0.00005766 -4911.6609957663 -3.61E-05
20 Broy./Diag. 0.40E+00 7.3 0.00003981 -4911.6608561823 1.40E-04
21 Broy./Diag. 0.40E+00 6.8 0.00003084 -4911.6607435626 1.13E-04
22 Broy./Diag. 0.40E+00 7.0 0.00001726 -4911.6607719677 -2.84E-05
23 Broy./Diag. 0.40E+00 7.1 0.00001660 -4911.6607237416 4.82E-05
24 Broy./Diag. 0.40E+00 7.1 0.00001384 -4911.6607160632 7.68E-06
25 Broy./Diag. 0.40E+00 7.3 0.00001092 -4911.6607013262 1.47E-05
26 Broy./Diag. 0.40E+00 7.2 0.00000854 -4911.6607114198 -1.01E-05
27 Broy./Diag. 0.40E+00 7.1 0.00000535 -4911.6606906445 2.08E-05
28 Broy./Diag. 0.40E+00 7.4 0.00000456 -4911.6606896605 9.84E-07
29 Broy./Diag. 0.40E+00 7.1 0.00000276 -4911.6606906362 -9.76E-07
30 Broy./Diag. 0.40E+00 7.1 0.00000281 -4911.6607003276 -9.69E-06
31 Broy./Diag. 0.40E+00 7.1 0.00000222 -4911.6606939575 6.37E-06
32 Broy./Diag. 0.40E+00 6.9 0.00000172 -4911.6607035033 -9.55E-06
33 Broy./Diag. 0.40E+00 6.8 0.00000209 -4911.6607021209 1.38E-06
34 Broy./Diag. 0.40E+00 7.1 0.00000143 -4911.6607047959 -2.68E-06
35 Broy./Diag. 0.40E+00 7.0 0.00000163 -4911.6607103025 -5.51E-06
36 Broy./Diag. 0.40E+00 7.7 0.00000112 -4911.6607137098 -3.41E-06
37 Broy./Diag. 0.40E+00 8.0 0.00000068 -4911.6607132370 4.73E-07
*** SCF run converged in 37 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008234905522
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.32502174808633
Hartree energy: 1781.22259952136847
Exchange-correlation energy: -779.88138543753087
Electronic entropic energy: -0.23660891842724
Fermi energy: 0.08898299467016
Total energy: -4911.66071323700999
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.660717850118999
MD| ***************************************************************************
MD| Step number 18
MD| Time [fs] 36.000000
MD| Conserved quantity [hartree] -0.491133272227E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 272.743222 395.241091
MD| Energy drift per atom [K] -0.274882298881E+02 0.489579748627E+01
MD| Potential energy [hartree] -0.491166071785E+04 -0.491167117805E+04
MD| Kinetic energy [hartree] 0.327995575482E+00 0.353711674487E+00
MD| Temperature [K] 874.031117 942.558477
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.02253792 -4911.6595427853 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.04338178 -4911.6840780301 -2.45E-02
3 Broy./Diag. 0.40E+00 7.1 0.05304026 -4911.7273740656 -4.33E-02
4 Broy./Diag. 0.40E+00 7.1 0.02606577 -4911.5959653121 1.31E-01
5 Broy./Diag. 0.40E+00 6.9 0.00859853 -4911.6753933436 -7.94E-02
6 Broy./Diag. 0.40E+00 7.0 0.00656981 -4911.6713515165 4.04E-03
7 Broy./Diag. 0.40E+00 7.3 0.00386480 -4911.6481030774 2.32E-02
8 Broy./Diag. 0.40E+00 8.0 0.00162506 -4911.6750908736 -2.70E-02
9 Broy./Diag. 0.40E+00 7.5 0.00106012 -4911.6642750759 1.08E-02
10 Broy./Diag. 0.40E+00 7.2 0.00072506 -4911.6634489009 8.26E-04
11 Broy./Diag. 0.40E+00 7.3 0.00033686 -4911.6620689511 1.38E-03
12 Broy./Diag. 0.40E+00 7.1 0.00029045 -4911.6634876579 -1.42E-03
13 Broy./Diag. 0.40E+00 7.1 0.00021671 -4911.6635308111 -4.32E-05
14 Broy./Diag. 0.40E+00 7.2 0.00012076 -4911.6625408227 9.90E-04
15 Broy./Diag. 0.40E+00 7.3 0.00008686 -4911.6629173662 -3.77E-04
16 Broy./Diag. 0.40E+00 7.1 0.00009789 -4911.6623453485 5.72E-04
17 Broy./Diag. 0.40E+00 7.3 0.00009225 -4911.6622418896 1.03E-04
18 Broy./Diag. 0.40E+00 7.3 0.00006047 -4911.6620524501 1.89E-04
19 Broy./Diag. 0.40E+00 7.6 0.00004192 -4911.6621087348 -5.63E-05
20 Broy./Diag. 0.40E+00 7.4 0.00003233 -4911.6619338919 1.75E-04
21 Broy./Diag. 0.40E+00 7.4 0.00002497 -4911.6618654154 6.85E-05
22 Broy./Diag. 0.40E+00 7.0 0.00001161 -4911.6618805211 -1.51E-05
23 Broy./Diag. 0.40E+00 7.4 0.00001130 -4911.6618359502 4.46E-05
24 Broy./Diag. 0.40E+00 8.0 0.00000827 -4911.6618293242 6.63E-06
25 Broy./Diag. 0.40E+00 7.0 0.00000777 -4911.6618299026 -5.78E-07
26 Broy./Diag. 0.40E+00 7.6 0.00000697 -4911.6618160344 1.39E-05
27 Broy./Diag. 0.40E+00 7.3 0.00000468 -4911.6618122112 3.82E-06
28 Broy./Diag. 0.40E+00 7.2 0.00000442 -4911.6618195476 -7.34E-06
29 Broy./Diag. 0.40E+00 7.1 0.00000356 -4911.6618116040 7.94E-06
30 Broy./Diag. 0.40E+00 6.9 0.00000249 -4911.6618250179 -1.34E-05
31 Broy./Diag. 0.40E+00 7.2 0.00000215 -4911.6618205128 4.51E-06
32 Broy./Diag. 0.40E+00 7.1 0.00000201 -4911.6618259550 -5.44E-06
33 Broy./Diag. 0.40E+00 7.0 0.00000195 -4911.6618342969 -8.34E-06
34 Broy./Diag. 0.40E+00 7.2 0.00000174 -4911.6618318061 2.49E-06
35 Broy./Diag. 0.40E+00 7.2 0.00000198 -4911.6618335680 -1.76E-06
36 Broy./Diag. 0.40E+00 7.3 0.00000143 -4911.6618442243 -1.07E-05
37 Broy./Diag. 0.40E+00 7.3 0.00000087 -4911.6618412917 2.93E-06
*** SCF run converged in 37 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008235703511
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.33668536892674
Hartree energy: 1781.21546806777565
Exchange-correlation energy: -779.88742851190409
Electronic entropic energy: -0.23622605288896
Fermi energy: 0.08902516065247
Total energy: -4911.66184129169051
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.661846542983767
MD| ***************************************************************************
MD| Step number 19
MD| Time [fs] 38.000000
MD| Conserved quantity [hartree] -0.491133360550E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 276.245737 388.978178
MD| Energy drift per atom [K] -0.293230918988E+02 0.309480330810E+01
MD| Potential energy [hartree] -0.491166184654E+04 -0.491167068692E+04
MD| Kinetic energy [hartree] 0.328241046634E+00 0.352371115126E+00
MD| Temperature [K] 874.685240 938.986201
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.02315459 -4911.6608095951 -4.91E+03
2 Broy./Diag. 0.40E+00 6.9 0.04838727 -4911.6503239822 1.05E-02
3 Broy./Diag. 0.40E+00 7.2 0.05525745 -4911.7874328393 -1.37E-01
4 Broy./Diag. 0.40E+00 7.2 0.02416489 -4911.5665524337 2.21E-01
5 Broy./Diag. 0.40E+00 7.1 0.00825323 -4911.6710632412 -1.05E-01
6 Broy./Diag. 0.40E+00 7.1 0.00630686 -4911.6759439122 -4.88E-03
7 Broy./Diag. 0.40E+00 7.4 0.00313636 -4911.6533397939 2.26E-02
8 Broy./Diag. 0.40E+00 7.4 0.00156265 -4911.6761515005 -2.28E-02
9 Broy./Diag. 0.40E+00 7.0 0.00102108 -4911.6642004540 1.20E-02
10 Broy./Diag. 0.40E+00 7.3 0.00061327 -4911.6649574637 -7.57E-04
11 Broy./Diag. 0.40E+00 7.1 0.00027228 -4911.6631844998 1.77E-03
12 Broy./Diag. 0.40E+00 7.0 0.00025715 -4911.6646458273 -1.46E-03
13 Broy./Diag. 0.40E+00 7.0 0.00018482 -4911.6644688305 1.77E-04
14 Broy./Diag. 0.40E+00 7.0 0.00010386 -4911.6635843235 8.85E-04
15 Broy./Diag. 0.40E+00 7.5 0.00006477 -4911.6640473344 -4.63E-04
16 Broy./Diag. 0.40E+00 7.6 0.00007848 -4911.6635367064 5.11E-04
17 Broy./Diag. 0.40E+00 6.7 0.00007546 -4911.6635082561 2.85E-05
18 Broy./Diag. 0.40E+00 7.3 0.00005505 -4911.6633510981 1.57E-04
19 Broy./Diag. 0.40E+00 7.0 0.00003011 -4911.6634524627 -1.01E-04
20 Broy./Diag. 0.40E+00 7.1 0.00002217 -4911.6632386274 2.14E-04
21 Broy./Diag. 0.40E+00 7.1 0.00001613 -4911.6632481087 -9.48E-06
22 Broy./Diag. 0.40E+00 7.4 0.00001039 -4911.6632447446 3.36E-06
23 Broy./Diag. 0.40E+00 7.4 0.00001400 -4911.6632099833 3.48E-05
24 Broy./Diag. 0.40E+00 7.3 0.00001114 -4911.6631808401 2.91E-05
25 Broy./Diag. 0.40E+00 7.0 0.00000737 -4911.6632030587 -2.22E-05
26 Broy./Diag. 0.40E+00 7.0 0.00000646 -4911.6631669714 3.61E-05
27 Broy./Diag. 0.40E+00 7.0 0.00000378 -4911.6631806281 -1.37E-05
28 Broy./Diag. 0.40E+00 6.8 0.00000393 -4911.6631793027 1.33E-06
29 Broy./Diag. 0.40E+00 7.2 0.00000357 -4911.6631749684 4.33E-06
30 Broy./Diag. 0.40E+00 6.9 0.00000213 -4911.6631798607 -4.89E-06
31 Broy./Diag. 0.40E+00 7.2 0.00000261 -4911.6631804695 -6.09E-07
32 Broy./Diag. 0.40E+00 7.1 0.00000239 -4911.6631768507 3.62E-06
33 Broy./Diag. 0.40E+00 7.1 0.00000161 -4911.6631872839 -1.04E-05
34 Broy./Diag. 0.40E+00 6.9 0.00000199 -4911.6631826626 4.62E-06
35 Broy./Diag. 0.40E+00 7.6 0.00000216 -4911.6631854039 -2.74E-06
36 Broy./Diag. 0.40E+00 7.5 0.00000127 -4911.6631926196 -7.22E-06
37 Broy./Diag. 0.40E+00 7.3 0.00000081 -4911.6631908339 1.79E-06
*** SCF run converged in 37 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008234257957
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.34173002893840
Hartree energy: 1781.21201259789950
Exchange-correlation energy: -779.89076235882089
Electronic entropic energy: -0.23583091289014
Fermi energy: 0.08905480769977
Total energy: -4911.66319083393410
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.663199350991817
MD| ***************************************************************************
MD| Step number 20
MD| Time [fs] 40.000000
MD| Conserved quantity [hartree] -0.491133892944E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 272.438540 383.151196
MD| Energy drift per atom [K] -0.403833995993E+02 0.920893162732E+00
MD| Potential energy [hartree] -0.491166319935E+04 -0.491167031254E+04
MD| Kinetic energy [hartree] 0.324269909918E+00 0.350966054866E+00
MD| Temperature [K] 864.103094 935.242046
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.02013598 -4911.6627698703 -4.91E+03
2 Broy./Diag. 0.40E+00 7.3 0.04608587 -4911.6424120490 2.04E-02
3 Broy./Diag. 0.40E+00 7.0 0.05051739 -4911.7932356414 -1.51E-01
4 Broy./Diag. 0.40E+00 7.1 0.02055789 -4911.5653458513 2.28E-01
5 Broy./Diag. 0.40E+00 6.4 0.00638297 -4911.6699732327 -1.05E-01
6 Broy./Diag. 0.40E+00 7.4 0.00497344 -4911.6790524944 -9.08E-03
7 Broy./Diag. 0.40E+00 8.1 0.00206823 -4911.6580880615 2.10E-02
8 Broy./Diag. 0.40E+00 7.0 0.00149151 -4911.6741858510 -1.61E-02
9 Broy./Diag. 0.40E+00 6.9 0.00092878 -4911.6662526033 7.93E-03
10 Broy./Diag. 0.40E+00 7.3 0.00059738 -4911.6659387507 3.14E-04
11 Broy./Diag. 0.40E+00 6.9 0.00025716 -4911.6648775790 1.06E-03
12 Broy./Diag. 0.40E+00 6.9 0.00020532 -4911.6662936823 -1.42E-03
13 Broy./Diag. 0.40E+00 7.0 0.00014123 -4911.6660243193 2.69E-04
14 Broy./Diag. 0.40E+00 7.1 0.00009671 -4911.6651795972 8.45E-04
15 Broy./Diag. 0.40E+00 7.8 0.00009198 -4911.6657060085 -5.26E-04
16 Broy./Diag. 0.40E+00 6.8 0.00011722 -4911.6654323290 2.74E-04
17 Broy./Diag. 0.40E+00 7.2 0.00009339 -4911.6653882258 4.41E-05
18 Broy./Diag. 0.40E+00 7.3 0.00006253 -4911.6651434002 2.45E-04
19 Broy./Diag. 0.40E+00 8.2 0.00005243 -4911.6653689033 -2.26E-04
20 Broy./Diag. 0.40E+00 7.8 0.00003828 -4911.6653773138 -8.41E-06
21 Broy./Diag. 0.40E+00 7.1 0.00002480 -4911.6651498434 2.27E-04
22 Broy./Diag. 0.40E+00 7.0 0.00002979 -4911.6652125215 -6.27E-05
23 Broy./Diag. 0.40E+00 6.8 0.00003003 -4911.6652087858 3.74E-06
24 Broy./Diag. 0.40E+00 6.9 0.00002045 -4911.6652343462 -2.56E-05
25 Broy./Diag. 0.40E+00 7.6 0.00001802 -4911.6651512010 8.31E-05
26 Broy./Diag. 0.40E+00 7.4 0.00001089 -4911.6651584099 -7.21E-06
27 Broy./Diag. 0.40E+00 7.8 0.00001205 -4911.6652076777 -4.93E-05
28 Broy./Diag. 0.40E+00 7.1 0.00000997 -4911.6651678334 3.98E-05
29 Broy./Diag. 0.40E+00 6.8 0.00001122 -4911.6651648892 2.94E-06
30 Broy./Diag. 0.40E+00 6.8 0.00000671 -4911.6651521014 1.28E-05
31 Broy./Diag. 0.40E+00 7.7 0.00000659 -4911.6651716690 -1.96E-05
32 Broy./Diag. 0.40E+00 7.1 0.00000465 -4911.6651675703 4.10E-06
33 Broy./Diag. 0.40E+00 7.1 0.00000445 -4911.6651499206 1.76E-05
34 Broy./Diag. 0.40E+00 7.1 0.00000343 -4911.6651582294 -8.31E-06
35 Broy./Diag. 0.40E+00 7.2 0.00000434 -4911.6651573790 8.50E-07
36 Broy./Diag. 0.40E+00 7.4 0.00000259 -4911.6651586895 -1.31E-06
37 Broy./Diag. 0.40E+00 7.1 0.00000275 -4911.6651503557 8.33E-06
38 Broy./Diag. 0.40E+00 7.3 0.00000197 -4911.6651504407 -8.50E-08
39 Broy./Diag. 0.40E+00 7.1 0.00000197 -4911.6651543662 -3.93E-06
40 Broy./Diag. 0.40E+00 7.1 0.00000113 -4911.6651507458 3.62E-06
41 Broy./Diag. 0.40E+00 7.3 0.00000179 -4911.6651492928 1.45E-06
42 Broy./Diag. 0.40E+00 7.4 0.00000126 -4911.6651479608 1.33E-06
43 Broy./Diag. 0.40E+00 7.3 0.00000122 -4911.6651499651 -2.00E-06
44 Broy./Diag. 0.40E+00 7.1 0.00000089 -4911.6651485282 1.44E-06
*** SCF run converged in 44 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008229080544
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.33917533399017
Hartree energy: 1781.21284601986031
Exchange-correlation energy: -779.89137266504326
Electronic entropic energy: -0.23545699061974
Fermi energy: 0.08906560129641
Total energy: -4911.66514852821001
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.665142848689356
MD| ***************************************************************************
MD| Step number 21
MD| Time [fs] 42.000000
MD| Conserved quantity [hartree] -0.491133731937E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 326.136595 380.436215
MD| Energy drift per atom [K] -0.370385346340E+02 -0.886698637112E+00
MD| Potential energy [hartree] -0.491166514285E+04 -0.491167006636E+04
MD| Kinetic energy [hartree] 0.327823478210E+00 0.349864027406E+00
MD| Temperature [K] 873.572518 932.305401
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.01889958 -4911.6646214404 -4.91E+03
2 Broy./Diag. 0.40E+00 7.3 0.05987552 -4911.6302829479 3.43E-02
3 Broy./Diag. 0.40E+00 7.5 0.07083017 -4911.8311448107 -2.01E-01
4 Broy./Diag. 0.40E+00 6.9 0.02889447 -4911.5622356079 2.69E-01
5 Broy./Diag. 0.40E+00 6.9 0.00683512 -4911.6694548669 -1.07E-01
6 Broy./Diag. 0.40E+00 7.9 0.00574187 -4911.6801512157 -1.07E-02
7 Broy./Diag. 0.40E+00 7.8 0.00234717 -4911.6644297847 1.57E-02
8 Broy./Diag. 0.40E+00 8.4 0.00147383 -4911.6695248266 -5.10E-03
9 Broy./Diag. 0.40E+00 7.2 0.00058085 -4911.6690529411 4.72E-04
10 Broy./Diag. 0.40E+00 7.1 0.00039330 -4911.6669030333 2.15E-03
11 Broy./Diag. 0.40E+00 7.5 0.00028759 -4911.6670176615 -1.15E-04
12 Broy./Diag. 0.40E+00 7.3 0.00024256 -4911.6683472699 -1.33E-03
13 Broy./Diag. 0.40E+00 7.1 0.00014394 -4911.6674970612 8.50E-04
14 Broy./Diag. 0.40E+00 7.1 0.00010071 -4911.6670361384 4.61E-04
15 Broy./Diag. 0.40E+00 6.4 0.00008366 -4911.6673627946 -3.27E-04
16 Broy./Diag. 0.40E+00 9.0 0.00007786 -4911.6675071427 -1.44E-04
17 Broy./Diag. 0.40E+00 8.1 0.00006870 -4911.6671915957 3.16E-04
18 Broy./Diag. 0.40E+00 10.6 0.00008502 -4911.6670477408 1.44E-04
19 Broy./Diag. 0.40E+00 10.1 0.00007162 -4911.6673589879 -3.11E-04
20 Broy./Diag. 0.40E+00 11.3 0.00004541 -4911.6672508306 1.08E-04
21 Broy./Diag. 0.40E+00 7.1 0.00003369 -4911.6671081261 1.43E-04
22 Broy./Diag. 0.40E+00 7.1 0.00002927 -4911.6670872420 2.09E-05
23 Broy./Diag. 0.40E+00 7.1 0.00002436 -4911.6671728086 -8.56E-05
24 Broy./Diag. 0.40E+00 7.1 0.00002417 -4911.6671787975 -5.99E-06
25 Broy./Diag. 0.40E+00 7.1 0.00002459 -4911.6670807948 9.80E-05
26 Broy./Diag. 0.40E+00 6.9 0.00001380 -4911.6671112176 -3.04E-05
27 Broy./Diag. 0.40E+00 7.1 0.00001033 -4911.6671256877 -1.45E-05
28 Broy./Diag. 0.40E+00 7.2 0.00001116 -4911.6671286260 -2.94E-06
29 Broy./Diag. 0.40E+00 7.0 0.00000858 -4911.6671000389 2.86E-05
30 Broy./Diag. 0.40E+00 7.2 0.00000798 -4911.6670903711 9.67E-06
31 Broy./Diag. 0.40E+00 7.0 0.00001016 -4911.6671121241 -2.18E-05
32 Broy./Diag. 0.40E+00 7.1 0.00000748 -4911.6670981068 1.40E-05
33 Broy./Diag. 0.40E+00 7.2 0.00000432 -4911.6670945189 3.59E-06
34 Broy./Diag. 0.40E+00 7.0 0.00000559 -4911.6670868832 7.64E-06
35 Broy./Diag. 0.40E+00 7.3 0.00000410 -4911.6670910190 -4.14E-06
36 Broy./Diag. 0.40E+00 7.1 0.00000368 -4911.6670931097 -2.09E-06
37 Broy./Diag. 0.40E+00 7.2 0.00000438 -4911.6670827995 1.03E-05
38 Broy./Diag. 0.40E+00 7.3 0.00000363 -4911.6670851472 -2.35E-06
39 Broy./Diag. 0.40E+00 8.6 0.00000209 -4911.6670807234 4.42E-06
40 Broy./Diag. 0.40E+00 7.7 0.00000293 -4911.6670833936 -2.67E-06
41 Broy./Diag. 0.40E+00 10.0 0.00000242 -4911.6670817069 1.69E-06
42 Broy./Diag. 0.40E+00 8.3 0.00000205 -4911.6670759702 5.74E-06
43 Broy./Diag. 0.40E+00 10.7 0.00000212 -4911.6670791731 -3.20E-06
44 Broy./Diag. 0.40E+00 8.5 0.00000204 -4911.6670761967 2.98E-06
45 Broy./Diag. 0.40E+00 6.7 0.00000104 -4911.6670788979 -2.70E-06
46 Broy./Diag. 0.40E+00 7.3 0.00000142 -4911.6670747023 4.20E-06
47 Broy./Diag. 0.40E+00 7.1 0.00000131 -4911.6670734509 1.25E-06
48 Broy./Diag. 0.40E+00 6.8 0.00000103 -4911.6670756907 -2.24E-06
49 Broy./Diag. 0.40E+00 7.2 0.00000101 -4911.6670737595 1.93E-06
50 Broy./Diag. 0.40E+00 7.9 0.00000097 -4911.6670734327 3.27E-07
*** SCF run converged in 50 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008222874829
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.33459078252235
Hartree energy: 1781.21497530130728
Exchange-correlation energy: -779.89117446388673
Electronic entropic energy: -0.23512476226370
Fermi energy: 0.08906398117420
Total energy: -4911.66707343271264
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.667069348266523
MD| ***************************************************************************
MD| Step number 22
MD| Time [fs] 44.000000
MD| Conserved quantity [hartree] -0.491133542853E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 392.158858 380.969063
MD| Energy drift per atom [K] -0.331103846030E+02 -0.235141163556E+01
MD| Potential energy [hartree] -0.491166706935E+04 -0.491166993013E+04
MD| Kinetic energy [hartree] 0.331640816106E+00 0.349035699620E+00
MD| Temperature [K] 883.744826 930.098103
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.01916447 -4911.6658419726 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.07558900 -4911.6282193200 3.76E-02
3 Broy./Diag. 0.40E+00 7.1 0.08440938 -4911.8194461455 -1.91E-01
4 Broy./Diag. 0.40E+00 7.3 0.03208753 -4911.5802135207 2.39E-01
5 Broy./Diag. 0.40E+00 7.3 0.00781076 -4911.6733366584 -9.31E-02
6 Broy./Diag. 0.40E+00 6.9 0.00515461 -4911.6659593425 7.38E-03
7 Broy./Diag. 0.40E+00 6.6 0.00190242 -4911.6704383367 -4.48E-03
8 Broy./Diag. 0.40E+00 7.1 0.00135968 -4911.6672933114 3.15E-03
9 Broy./Diag. 0.40E+00 7.4 0.00057154 -4911.6691026695 -1.81E-03
10 Broy./Diag. 0.40E+00 6.8 0.00028543 -4911.6686350289 4.68E-04
11 Broy./Diag. 0.40E+00 7.3 0.00025289 -4911.6680688151 5.66E-04
12 Broy./Diag. 0.40E+00 7.2 0.00021357 -4911.6691548383 -1.09E-03
13 Broy./Diag. 0.40E+00 7.1 0.00010762 -4911.6682343809 9.20E-04
14 Broy./Diag. 0.40E+00 7.4 0.00008459 -4911.6681701572 6.42E-05
15 Broy./Diag. 0.40E+00 7.7 0.00004572 -4911.6684276083 -2.57E-04
16 Broy./Diag. 0.40E+00 7.1 0.00004465 -4911.6684661257 -3.85E-05
17 Broy./Diag. 0.40E+00 6.8 0.00004049 -4911.6682045287 2.62E-04
18 Broy./Diag. 0.40E+00 7.3 0.00003698 -4911.6684266431 -2.22E-04
19 Broy./Diag. 0.40E+00 7.5 0.00002477 -4911.6683036675 1.23E-04
20 Broy./Diag. 0.40E+00 7.2 0.00001562 -4911.6683015984 2.07E-06
21 Broy./Diag. 0.40E+00 7.5 0.00001029 -4911.6683394860 -3.79E-05
22 Broy./Diag. 0.40E+00 7.0 0.00000712 -4911.6683335424 5.94E-06
23 Broy./Diag. 0.40E+00 7.1 0.00000691 -4911.6682892284 4.43E-05
24 Broy./Diag. 0.40E+00 6.8 0.00000789 -4911.6683267275 -3.75E-05
25 Broy./Diag. 0.40E+00 7.5 0.00000634 -4911.6682920452 3.47E-05
26 Broy./Diag. 0.40E+00 6.9 0.00000392 -4911.6682987526 -6.71E-06
27 Broy./Diag. 0.40E+00 7.1 0.00000277 -4911.6683026779 -3.93E-06
28 Broy./Diag. 0.40E+00 7.1 0.00000204 -4911.6682932286 9.45E-06
29 Broy./Diag. 0.40E+00 7.1 0.00000233 -4911.6682858642 7.36E-06
30 Broy./Diag. 0.40E+00 7.2 0.00000214 -4911.6682940064 -8.14E-06
31 Broy./Diag. 0.40E+00 7.2 0.00000218 -4911.6682807749 1.32E-05
32 Broy./Diag. 0.40E+00 7.4 0.00000147 -4911.6682852520 -4.48E-06
33 Broy./Diag. 0.40E+00 7.0 0.00000130 -4911.6682847230 5.29E-07
34 Broy./Diag. 0.40E+00 7.0 0.00000081 -4911.6682796828 5.04E-06
*** SCF run converged in 34 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999974 -0.0000000026
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008219561601
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.33114828036923
Hartree energy: 1781.21639305761141
Exchange-correlation energy: -779.89063546027478
Electronic entropic energy: -0.23484524972039
Fermi energy: 0.08905384440394
Total energy: -4911.66827968283906
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.668283661468195
MD| ***************************************************************************
MD| Step number 23
MD| Time [fs] 46.000000
MD| Conserved quantity [hartree] -0.491135080906E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 251.810919 375.353491
MD| Energy drift per atom [K] -0.650628804597E+02 -0.507799723661E+01
MD| Potential energy [hartree] -0.491166828366E+04 -0.491166985855E+04
MD| Kinetic energy [hartree] 0.317474605879E+00 0.347663478153E+00
MD| Temperature [K] 845.995206 926.441455
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.01799679 -4911.6664842360 -4.91E+03
2 Broy./Diag. 0.40E+00 6.9 0.06094994 -4911.6424993018 2.40E-02
3 Broy./Diag. 0.40E+00 6.6 0.07194484 -4911.7756748594 -1.33E-01
4 Broy./Diag. 0.40E+00 7.0 0.03198360 -4911.6012468873 1.74E-01
5 Broy./Diag. 0.40E+00 7.3 0.01006115 -4911.6768987844 -7.57E-02
6 Broy./Diag. 0.40E+00 7.0 0.00591417 -4911.6604174939 1.65E-02
7 Broy./Diag. 0.40E+00 7.1 0.00211687 -4911.6753167580 -1.49E-02
8 Broy./Diag. 0.40E+00 7.1 0.00133876 -4911.6648243741 1.05E-02
9 Broy./Diag. 0.40E+00 7.3 0.00082831 -4911.6689479354 -4.12E-03
10 Broy./Diag. 0.40E+00 7.4 0.00047402 -4911.6712169610 -2.27E-03
11 Broy./Diag. 0.40E+00 6.9 0.00034774 -4911.6690159861 2.20E-03
12 Broy./Diag. 0.40E+00 7.2 0.00029140 -4911.6694269429 -4.11E-04
13 Broy./Diag. 0.40E+00 7.2 0.00014377 -4911.6690113594 4.16E-04
14 Broy./Diag. 0.40E+00 6.8 0.00010092 -4911.6693955851 -3.84E-04
15 Broy./Diag. 0.40E+00 7.3 0.00006707 -4911.6690184439 3.77E-04
16 Broy./Diag. 0.40E+00 7.5 0.00009700 -4911.6690701147 -5.17E-05
17 Broy./Diag. 0.40E+00 7.1 0.00006524 -4911.6692104682 -1.40E-04
18 Broy./Diag. 0.40E+00 7.3 0.00009236 -4911.6689351770 2.75E-04
19 Broy./Diag. 0.40E+00 6.7 0.00006918 -4911.6691121171 -1.77E-04
20 Broy./Diag. 0.40E+00 7.3 0.00003528 -4911.6689903919 1.22E-04
21 Broy./Diag. 0.40E+00 7.2 0.00002813 -4911.6690466476 -5.63E-05
22 Broy./Diag. 0.40E+00 7.1 0.00002527 -4911.6689745449 7.21E-05
23 Broy./Diag. 0.40E+00 7.1 0.00002511 -4911.6689680855 6.46E-06
24 Broy./Diag. 0.40E+00 7.1 0.00002561 -4911.6690344114 -6.63E-05
25 Broy./Diag. 0.40E+00 7.3 0.00002434 -4911.6689424313 9.20E-05
26 Broy./Diag. 0.40E+00 7.2 0.00001170 -4911.6689819071 -3.95E-05
27 Broy./Diag. 0.40E+00 6.8 0.00001015 -4911.6689686815 1.32E-05
28 Broy./Diag. 0.40E+00 7.7 0.00000829 -4911.6689814245 -1.27E-05
29 Broy./Diag. 0.40E+00 6.9 0.00000925 -4911.6689635134 1.79E-05
30 Broy./Diag. 0.40E+00 7.0 0.00000840 -4911.6689416435 2.19E-05
31 Broy./Diag. 0.40E+00 7.3 0.00000904 -4911.6689749570 -3.33E-05
32 Broy./Diag. 0.40E+00 8.1 0.00000544 -4911.6689564596 1.85E-05
33 Broy./Diag. 0.40E+00 7.0 0.00000391 -4911.6689536557 2.80E-06
34 Broy./Diag. 0.40E+00 6.8 0.00000325 -4911.6689465764 7.08E-06
35 Broy./Diag. 0.40E+00 7.1 0.00000376 -4911.6689560412 -9.46E-06
36 Broy./Diag. 0.40E+00 6.8 0.00000376 -4911.6689573003 -1.26E-06
37 Broy./Diag. 0.40E+00 7.3 0.00000397 -4911.6689385519 1.87E-05
38 Broy./Diag. 0.40E+00 7.1 0.00000270 -4911.6689456338 -7.08E-06
39 Broy./Diag. 0.40E+00 8.1 0.00000205 -4911.6689473370 -1.70E-06
40 Broy./Diag. 0.40E+00 7.1 0.00000210 -4911.6689477381 -4.01E-07
41 Broy./Diag. 0.40E+00 7.1 0.00000165 -4911.6689388225 8.92E-06
42 Broy./Diag. 0.40E+00 7.6 0.00000192 -4911.6689389163 -9.38E-08
43 Broy./Diag. 0.40E+00 7.3 0.00000192 -4911.6689480207 -9.10E-06
44 Broy./Diag. 0.40E+00 7.5 0.00000136 -4911.6689404826 7.54E-06
45 Broy./Diag. 0.40E+00 7.0 0.00000092 -4911.6689387904 1.69E-06
*** SCF run converged in 45 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008219119558
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.33401257703463
Hartree energy: 1781.21354173277314
Exchange-correlation energy: -779.89158528422161
Electronic entropic energy: -0.23456750108699
Fermi energy: 0.08905197314089
Total energy: -4911.66893879043892
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.668934391185758
MD| ***************************************************************************
MD| Step number 24
MD| Time [fs] 48.000000
MD| Conserved quantity [hartree] -0.491134889883E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 330.850805 373.499213
MD| Energy drift per atom [K] -0.610944551798E+02 -0.741201631758E+01
MD| Potential energy [hartree] -0.491166893439E+04 -0.491166982004E+04
MD| Kinetic energy [hartree] 0.320035560647E+00 0.346512314923E+00
MD| Temperature [K] 852.819548 923.373875
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 7.1 0.02381638 -4911.6662606759 -4.91E+03
2 Broy./Diag. 0.40E+00 7.0 0.05225565 -4911.6498309745 1.64E-02
3 Broy./Diag. 0.40E+00 7.4 0.06098833 -4911.7522347194 -1.02E-01
4 Broy./Diag. 0.40E+00 7.1 0.03119485 -4911.6078305125 1.44E-01
5 Broy./Diag. 0.40E+00 7.6 0.01094733 -4911.6771733404 -6.93E-02
6 Broy./Diag. 0.40E+00 7.3 0.00676525 -4911.6598667292 1.73E-02
7 Broy./Diag. 0.40E+00 6.9 0.00189201 -4911.6762402010 -1.64E-02
8 Broy./Diag. 0.40E+00 7.3 0.00134167 -4911.6646499700 1.16E-02
9 Broy./Diag. 0.40E+00 6.6 0.00088067 -4911.6693027422 -4.65E-03
10 Broy./Diag. 0.40E+00 7.1 0.00050939 -4911.6718679526 -2.57E-03
11 Broy./Diag. 0.40E+00 7.0 0.00037212 -4911.6692745685 2.59E-03
12 Broy./Diag. 0.40E+00 7.0 0.00033238 -4911.6695854601 -3.11E-04
13 Broy./Diag. 0.40E+00 7.2 0.00016922 -4911.6690986879 4.87E-04
14 Broy./Diag. 0.40E+00 6.7 0.00009826 -4911.6696355077 -5.37E-04
15 Broy./Diag. 0.40E+00 7.6 0.00009589 -4911.6690967934 5.39E-04
16 Broy./Diag. 0.40E+00 7.1 0.00012134 -4911.6691083683 -1.16E-05
17 Broy./Diag. 0.40E+00 7.8 0.00007370 -4911.6693704499 -2.62E-04
18 Broy./Diag. 0.40E+00 7.3 0.00011564 -4911.6689800579 3.90E-04
19 Broy./Diag. 0.40E+00 6.8 0.00008546 -4911.6691255488 -1.45E-04
20 Broy./Diag. 0.40E+00 7.6 0.00004265 -4911.6689341226 1.91E-04
21 Broy./Diag. 0.40E+00 7.1 0.00003257 -4911.6690321353 -9.80E-05
22 Broy./Diag. 0.40E+00 7.1 0.00004075 -4911.6689758237 5.63E-05
23 Broy./Diag. 0.40E+00 7.4 0.00002640 -4911.6688962471 7.96E-05
24 Broy./Diag. 0.40E+00 7.0 0.00003253 -4911.6690017465 -1.05E-04
25 Broy./Diag. 0.40E+00 6.9 0.00002853 -4911.6689054874 9.63E-05
26 Broy./Diag. 0.40E+00 6.8 0.00001317 -4911.6689501592 -4.47E-05
27 Broy./Diag. 0.40E+00 7.3 0.00000918 -4911.6689103078 3.99E-05
28 Broy./Diag. 0.40E+00 7.1 0.00001419 -4911.6689201660 -9.86E-06
29 Broy./Diag. 0.40E+00 6.7 0.00001152 -4911.6689251220 -4.96E-06
30 Broy./Diag. 0.40E+00 7.2 0.00001182 -4911.6688774815 4.76E-05
31 Broy./Diag. 0.40E+00 6.9 0.00001147 -4911.6689112752 -3.38E-05
32 Broy./Diag. 0.40E+00 7.3 0.00000668 -4911.6688915638 1.97E-05
33 Broy./Diag. 0.40E+00 7.2 0.00000518 -4911.6688992172 -7.65E-06
34 Broy./Diag. 0.40E+00 7.1 0.00000563 -4911.6688811476 1.81E-05
35 Broy./Diag. 0.40E+00 7.5 0.00000576 -4911.6688841924 -3.04E-06
36 Broy./Diag. 0.40E+00 7.5 0.00000536 -4911.6688968255 -1.26E-05
37 Broy./Diag. 0.40E+00 7.1 0.00000511 -4911.6688735290 2.33E-05
38 Broy./Diag. 0.40E+00 6.7 0.00000302 -4911.6688778685 -4.34E-06
39 Broy./Diag. 0.40E+00 7.1 0.00000273 -4911.6688750318 2.84E-06
40 Broy./Diag. 0.40E+00 7.3 0.00000224 -4911.6688803440 -5.31E-06
41 Broy./Diag. 0.40E+00 7.1 0.00000280 -4911.6688727952 7.55E-06
42 Broy./Diag. 0.40E+00 7.5 0.00000281 -4911.6688656598 7.14E-06
43 Broy./Diag. 0.40E+00 6.8 0.00000278 -4911.6688785611 -1.29E-05
44 Broy./Diag. 0.40E+00 7.1 0.00000162 -4911.6688718878 6.67E-06
45 Broy./Diag. 0.40E+00 7.2 0.00000154 -4911.6688702239 1.66E-06
46 Broy./Diag. 0.40E+00 7.3 0.00000114 -4911.6688658977 4.33E-06
47 Broy./Diag. 0.40E+00 7.2 0.00000135 -4911.6688692505 -3.35E-06
48 Broy./Diag. 0.40E+00 7.2 0.00000122 -4911.6688707163 -1.47E-06
49 Broy./Diag. 0.40E+00 7.4 0.00000132 -4911.6688634113 7.31E-06
50 Broy./Diag. 0.40E+00 7.5 0.00000076 -4911.6688658975 -2.49E-06
*** SCF run converged in 50 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008220352418
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.34092654266897
Hartree energy: 1781.20767538146993
Exchange-correlation energy: -779.89283974705040
Electronic entropic energy: -0.23428777521234
Fermi energy: 0.08905680364361
Total energy: -4911.66886589746082
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.668861968584679
MD| ***************************************************************************
MD| Step number 25
MD| Time [fs] 50.000000
MD| Conserved quantity [hartree] -0.491134030404E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 366.990136 373.238849
MD| Energy drift per atom [K] -0.432390836531E+02 -0.884509901100E+01
MD| Potential energy [hartree] -0.491166886197E+04 -0.491166978172E+04
MD| Kinetic energy [hartree] 0.328557927051E+00 0.345794139408E+00
MD| Temperature [K] 875.529652 921.460106
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.0 0.03256798 -4911.6655115202 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.05040293 -4911.6391175310 2.64E-02
3 Broy./Diag. 0.40E+00 6.9 0.05665152 -4911.7485725846 -1.09E-01
4 Broy./Diag. 0.40E+00 6.8 0.03084707 -4911.6118314857 1.37E-01
5 Broy./Diag. 0.40E+00 7.1 0.01188232 -4911.6756383373 -6.38E-02
6 Broy./Diag. 0.40E+00 7.7 0.00732912 -4911.6592600447 1.64E-02
7 Broy./Diag. 0.40E+00 7.3 0.00177961 -4911.6773978394 -1.81E-02
8 Broy./Diag. 0.40E+00 7.1 0.00126188 -4911.6630969944 1.43E-02
9 Broy./Diag. 0.40E+00 7.1 0.00098384 -4911.6683725421 -5.28E-03
10 Broy./Diag. 0.40E+00 7.0 0.00054457 -4911.6713948938 -3.02E-03
11 Broy./Diag. 0.40E+00 7.2 0.00042695 -4911.6686199905 2.77E-03
12 Broy./Diag. 0.40E+00 7.2 0.00037575 -4911.6688662904 -2.46E-04
13 Broy./Diag. 0.40E+00 6.8 0.00019191 -4911.6683022124 5.64E-04
14 Broy./Diag. 0.40E+00 7.2 0.00009543 -4911.6689907870 -6.89E-04
15 Broy./Diag. 0.40E+00 7.3 0.00010907 -4911.6684190125 5.72E-04
16 Broy./Diag. 0.40E+00 6.9 0.00013612 -4911.6684321342 -1.31E-05
17 Broy./Diag. 0.40E+00 6.8 0.00008903 -4911.6687982317 -3.66E-04
18 Broy./Diag. 0.40E+00 7.2 0.00012896 -4911.6684088788 3.89E-04
19 Broy./Diag. 0.40E+00 7.0 0.00009233 -4911.6685297643 -1.21E-04
20 Broy./Diag. 0.40E+00 7.2 0.00004528 -4911.6683038891 2.26E-04
21 Broy./Diag. 0.40E+00 7.0 0.00003434 -4911.6684483667 -1.44E-04
22 Broy./Diag. 0.40E+00 7.3 0.00004821 -4911.6684135960 3.48E-05
23 Broy./Diag. 0.40E+00 7.1 0.00002638 -4911.6683003178 1.13E-04
24 Broy./Diag. 0.40E+00 7.2 0.00003523 -4911.6684080768 -1.08E-04
25 Broy./Diag. 0.40E+00 7.9 0.00003045 -4911.6683343453 7.37E-05
26 Broy./Diag. 0.40E+00 7.0 0.00001569 -4911.6683900164 -5.57E-05
27 Broy./Diag. 0.40E+00 7.1 0.00001030 -4911.6683301139 5.99E-05
28 Broy./Diag. 0.40E+00 6.9 0.00001552 -4911.6683362995 -6.19E-06
29 Broy./Diag. 0.40E+00 7.0 0.00001178 -4911.6683548757 -1.86E-05
30 Broy./Diag. 0.40E+00 6.8 0.00001346 -4911.6683073605 4.75E-05
31 Broy./Diag. 0.40E+00 7.0 0.00001157 -4911.6683343205 -2.70E-05
32 Broy./Diag. 0.40E+00 6.9 0.00000741 -4911.6683103635 2.40E-05
33 Broy./Diag. 0.40E+00 7.1 0.00000558 -4911.6683306609 -2.03E-05
34 Broy./Diag. 0.40E+00 8.2 0.00000638 -4911.6683112890 1.94E-05
35 Broy./Diag. 0.40E+00 7.0 0.00000604 -4911.6683064023 4.89E-06
36 Broy./Diag. 0.40E+00 7.3 0.00000612 -4911.6683206313 -1.42E-05
37 Broy./Diag. 0.40E+00 7.0 0.00000523 -4911.6683015624 1.91E-05
38 Broy./Diag. 0.40E+00 7.3 0.00000310 -4911.6683074754 -5.91E-06
39 Broy./Diag. 0.40E+00 7.0 0.00000261 -4911.6682999160 7.56E-06
40 Broy./Diag. 0.40E+00 7.0 0.00000256 -4911.6683052192 -5.30E-06
41 Broy./Diag. 0.40E+00 7.9 0.00000296 -4911.6683022705 2.95E-06
42 Broy./Diag. 0.40E+00 7.1 0.00000309 -4911.6682939089 8.36E-06
43 Broy./Diag. 0.40E+00 7.3 0.00000298 -4911.6683040951 -1.02E-05
44 Broy./Diag. 0.40E+00 7.3 0.00000174 -4911.6682978894 6.21E-06
45 Broy./Diag. 0.40E+00 7.4 0.00000152 -4911.6682979990 -1.10E-07
46 Broy./Diag. 0.40E+00 7.0 0.00000106 -4911.6682938133 4.19E-06
47 Broy./Diag. 0.40E+00 7.4 0.00000141 -4911.6682954407 -1.63E-06
48 Broy./Diag. 0.40E+00 7.2 0.00000127 -4911.6682972857 -1.84E-06
49 Broy./Diag. 0.40E+00 7.4 0.00000139 -4911.6682911716 6.11E-06
50 Broy./Diag. 0.40E+00 7.5 0.00000073 -4911.6682936552 -2.48E-06
*** SCF run converged in 50 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008222920876
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.34623671481677
Hartree energy: 1781.20265229658185
Exchange-correlation energy: -779.89278682406984
Electronic entropic energy: -0.23405556528011
Fermi energy: 0.08904944157501
Total energy: -4911.66829365515423
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.668289380728311
MD| ***************************************************************************
MD| Step number 26
MD| Time [fs] 52.000000
MD| Conserved quantity [hartree] -0.491132965017E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 366.055841 372.962580
MD| Energy drift per atom [K] -0.211060488643E+02 -0.931667400536E+01
MD| Potential energy [hartree] -0.491166828938E+04 -0.491166972432E+04
MD| Kinetic energy [hartree] 0.338639206788E+00 0.345518949692E+00
MD| Temperature [K] 902.393893 920.726791
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.3 0.03401515 -4911.6644601309 -4.91E+03
2 Broy./Diag. 0.40E+00 7.5 0.04276323 -4911.6408957987 2.36E-02
3 Broy./Diag. 0.40E+00 7.1 0.05510385 -4911.7385181298 -9.76E-02
4 Broy./Diag. 0.40E+00 7.7 0.03138555 -4911.6180027424 1.21E-01
5 Broy./Diag. 0.40E+00 6.8 0.01108676 -4911.6729408391 -5.49E-02
6 Broy./Diag. 0.40E+00 7.2 0.00676310 -4911.6593609627 1.36E-02
7 Broy./Diag. 0.40E+00 7.1 0.00199210 -4911.6782353110 -1.89E-02
8 Broy./Diag. 0.40E+00 7.1 0.00096070 -4911.6613468072 1.69E-02
9 Broy./Diag. 0.40E+00 7.1 0.00087692 -4911.6670528938 -5.71E-03
10 Broy./Diag. 0.40E+00 6.9 0.00056365 -4911.6708097004 -3.76E-03
11 Broy./Diag. 0.40E+00 7.1 0.00041637 -4911.6675009918 3.31E-03
12 Broy./Diag. 0.40E+00 7.3 0.00036887 -4911.6675538630 -5.29E-05
13 Broy./Diag. 0.40E+00 7.0 0.00018803 -4911.6673343347 2.20E-04
14 Broy./Diag. 0.40E+00 7.7 0.00013039 -4911.6680401831 -7.06E-04
15 Broy./Diag. 0.40E+00 7.1 0.00008294 -4911.6672351213 8.05E-04
16 Broy./Diag. 0.40E+00 7.2 0.00011759 -4911.6673864624 -1.51E-04
17 Broy./Diag. 0.40E+00 6.9 0.00009533 -4911.6677907675 -4.04E-04
18 Broy./Diag. 0.40E+00 7.2 0.00010061 -4911.6673062813 4.84E-04
19 Broy./Diag. 0.40E+00 7.1 0.00008387 -4911.6673555892 -4.93E-05
20 Broy./Diag. 0.40E+00 7.1 0.00003496 -4911.6672939726 6.16E-05
21 Broy./Diag. 0.40E+00 7.5 0.00003191 -4911.6674457450 -1.52E-04
22 Broy./Diag. 0.40E+00 7.1 0.00002109 -4911.6672878649 1.58E-04
23 Broy./Diag. 0.40E+00 7.4 0.00002859 -4911.6672424031 4.55E-05
24 Broy./Diag. 0.40E+00 7.1 0.00001876 -4911.6673573576 -1.15E-04
25 Broy./Diag. 0.40E+00 7.1 0.00002541 -4911.6672769101 8.04E-05
26 Broy./Diag. 0.40E+00 7.1 0.00001845 -4911.6672846044 -7.69E-06
27 Broy./Diag. 0.40E+00 7.0 0.00001233 -4911.6672413506 4.33E-05
28 Broy./Diag. 0.40E+00 7.1 0.00000855 -4911.6672883550 -4.70E-05
29 Broy./Diag. 0.40E+00 8.3 0.00000972 -4911.6672754325 1.29E-05
30 Broy./Diag. 0.40E+00 7.5 0.00000841 -4911.6672308046 4.46E-05
31 Broy./Diag. 0.40E+00 12.1 0.00000859 -4911.6672662937 -3.55E-05
32 Broy./Diag. 0.40E+00 10.8 0.00000715 -4911.6672557211 1.06E-05
33 Broy./Diag. 0.40E+00 10.6 0.00000484 -4911.6672650552 -9.33E-06
34 Broy./Diag. 0.40E+00 7.1 0.00000394 -4911.6672444006 2.07E-05
35 Broy./Diag. 0.40E+00 7.3 0.00000285 -4911.6672507387 -6.34E-06
36 Broy./Diag. 0.40E+00 7.6 0.00000337 -4911.6672607049 -9.97E-06
37 Broy./Diag. 0.40E+00 7.2 0.00000329 -4911.6672455589 1.51E-05
38 Broy./Diag. 0.40E+00 7.2 0.00000275 -4911.6672493970 -3.84E-06
39 Broy./Diag. 0.40E+00 7.6 0.00000176 -4911.6672464147 2.98E-06
40 Broy./Diag. 0.40E+00 6.9 0.00000174 -4911.6672526921 -6.28E-06
41 Broy./Diag. 0.40E+00 7.5 0.00000104 -4911.6672481027 4.59E-06
42 Broy./Diag. 0.40E+00 7.3 0.00000138 -4911.6672438059 4.30E-06
43 Broy./Diag. 0.40E+00 7.0 0.00000134 -4911.6672495709 -5.76E-06
44 Broy./Diag. 0.40E+00 7.5 0.00000117 -4911.6672469519 2.62E-06
45 Broy./Diag. 0.40E+00 7.0 0.00000067 -4911.6672472784 -3.27E-07
*** SCF run converged in 45 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008227623188
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.35429650016204
Hartree energy: 1781.19605616116087
Exchange-correlation energy: -779.89337507026312
Electronic entropic energy: -0.23388462315448
Fermi energy: 0.08903686925189
Total energy: -4911.66724727838027
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.667243900920766
MD| ***************************************************************************
MD| Step number 27
MD| Time [fs] 54.000000
MD| Conserved quantity [hartree] -0.491132368377E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 345.773416 371.955574
MD| Energy drift per atom [K] -0.871106015741E+01 -0.929424386284E+01
MD| Potential energy [hartree] -0.491166724390E+04 -0.491166963245E+04
MD| Kinetic energy [hartree] 0.343560128324E+00 0.345446400753E+00
MD| Temperature [K] 915.506992 920.533465
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 930
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.02998063 -4911.6633834709 -4.91E+03
2 Broy./Diag. 0.40E+00 7.2 0.03826488 -4911.6545015434 8.88E-03
3 Broy./Diag. 0.40E+00 7.1 0.04639079 -4911.6991545722 -4.47E-02
4 Broy./Diag. 0.40E+00 7.1 0.02684649 -4911.6324660935 6.67E-02
5 Broy./Diag. 0.40E+00 7.0 0.01071950 -4911.6732341005 -4.08E-02
6 Broy./Diag. 0.40E+00 8.2 0.00681092 -4911.6532510805 2.00E-02
7 Broy./Diag. 0.40E+00 7.3 0.00185367 -4911.6749812053 -2.17E-02
8 Broy./Diag. 0.40E+00 10.3 0.00093264 -4911.6614447991 1.35E-02
9 Broy./Diag. 0.40E+00 8.0 0.00081940 -4911.6656070295 -4.16E-03
10 Broy./Diag. 0.40E+00 10.4 0.00057043 -4911.6691735870 -3.57E-03
11 Broy./Diag. 0.40E+00 8.2 0.00035634 -4911.6659706120 3.20E-03
12 Broy./Diag. 0.40E+00 6.9 0.00034322 -4911.6660173103 -4.67E-05
13 Broy./Diag. 0.40E+00 6.3 0.00019088 -4911.6659764777 4.08E-05
14 Broy./Diag. 0.40E+00 7.2 0.00012842 -4911.6666983133 -7.22E-04
15 Broy./Diag. 0.40E+00 7.1 0.00007083 -4911.6658912375 8.07E-04
16 Broy./Diag. 0.40E+00 6.9 0.00009648 -4911.6660420665 -1.51E-04
17 Broy./Diag. 0.40E+00 7.5 0.00008837 -4911.6663923666 -3.50E-04
18 Broy./Diag. 0.40E+00 7.1 0.00007244 -4911.6659652521 4.27E-04
19 Broy./Diag. 0.40E+00 7.1 0.00006535 -4911.6660704004 -1.05E-04
20 Broy./Diag. 0.40E+00 6.9 0.00003949 -4911.6660705554 -1.55E-07
21 Broy./Diag. 0.40E+00 6.9 0.00002675 -4911.6661912114 -1.21E-04
22 Broy./Diag. 0.40E+00 7.1 0.00001558 -4911.6660237970 1.67E-04
23 Broy./Diag. 0.40E+00 7.2 0.00001625 -4911.6660270294 -3.23E-06
24 Broy./Diag. 0.40E+00 7.3 0.00001636 -4911.6660910811 -6.41E-05
25 Broy./Diag. 0.40E+00 7.3 0.00001458 -4911.6660115978 7.95E-05
26 Broy./Diag. 0.40E+00 7.1 0.00001548 -4911.6660294439 -1.78E-05
27 Broy./Diag. 0.40E+00 6.9 0.00000923 -4911.6660192265 1.02E-05
28 Broy./Diag. 0.40E+00 7.5 0.00000792 -4911.6660491702 -2.99E-05
29 Broy./Diag. 0.40E+00 7.0 0.00000432 -4911.6660100940 3.91E-05
30 Broy./Diag. 0.40E+00 7.4 0.00000662 -4911.6659978063 1.23E-05
31 Broy./Diag. 0.40E+00 7.1 0.00000467 -4911.6660285445 -3.07E-05
32 Broy./Diag. 0.40E+00 7.1 0.00000608 -4911.6660085734 2.00E-05
33 Broy./Diag. 0.40E+00 7.9 0.00000493 -4911.6660084246 1.49E-07
34 Broy./Diag. 0.40E+00 7.3 0.00000390 -4911.6659972874 1.11E-05
35 Broy./Diag. 0.40E+00 7.2 0.00000226 -4911.6660152094 -1.79E-05
36 Broy./Diag. 0.40E+00 7.1 0.00000297 -4911.6660100155 5.19E-06
37 Broy./Diag. 0.40E+00 6.9 0.00000254 -4911.6659952955 1.47E-05
38 Broy./Diag. 0.40E+00 7.3 0.00000266 -4911.6660071912 -1.19E-05
39 Broy./Diag. 0.40E+00 7.2 0.00000210 -4911.6660057487 1.44E-06
40 Broy./Diag. 0.40E+00 7.0 0.00000176 -4911.6660078118 -2.06E-06
41 Broy./Diag. 0.40E+00 7.6 0.00000133 -4911.6659998755 7.94E-06
42 Broy./Diag. 0.40E+00 7.0 0.00000092 -4911.6660036656 -3.79E-06
*** SCF run converged in 42 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999974 -0.0000000026
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008232524948
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.35973000574631
Hartree energy: 1781.19098913063203
Exchange-correlation energy: -779.89265166151802
Electronic entropic energy: -0.23373098668562
Fermi energy: 0.08901879912779
Total energy: -4911.66600366556213
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.666005504870554
MD| ***************************************************************************
MD| Step number 28
MD| Time [fs] 56.000000
MD| Conserved quantity [hartree] -0.491132016188E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 317.661082 370.016485
MD| Energy drift per atom [K] -0.139444776843E+01 -0.901210828804E+01
MD| Potential energy [hartree] -0.491166600550E+04 -0.491166950292E+04
MD| Kinetic energy [hartree] 0.345843627050E+00 0.345460587406E+00
MD| Temperature [K] 921.591979 920.571269
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 930
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.02460869 -4911.6623194590 -4.91E+03
2 Broy./Diag. 0.40E+00 7.0 0.03313965 -4911.6443769936 1.79E-02
3 Broy./Diag. 0.40E+00 7.1 0.04718845 -4911.7055631062 -6.12E-02
4 Broy./Diag. 0.40E+00 7.3 0.02836419 -4911.6215863430 8.40E-02
5 Broy./Diag. 0.40E+00 7.3 0.00956104 -4911.6714759591 -4.99E-02
6 Broy./Diag. 0.40E+00 7.1 0.00572968 -4911.6549000450 1.66E-02
7 Broy./Diag. 0.40E+00 6.9 0.00207290 -4911.6729123423 -1.80E-02
8 Broy./Diag. 0.40E+00 7.2 0.00094060 -4911.6603340680 1.26E-02
9 Broy./Diag. 0.40E+00 7.0 0.00069812 -4911.6641798013 -3.85E-03
10 Broy./Diag. 0.40E+00 7.6 0.00051253 -4911.6674322019 -3.25E-03
11 Broy./Diag. 0.40E+00 7.4 0.00033464 -4911.6643907655 3.04E-03
12 Broy./Diag. 0.40E+00 7.1 0.00030890 -4911.6647257409 -3.35E-04
13 Broy./Diag. 0.40E+00 7.6 0.00017463 -4911.6647506149 -2.49E-05
14 Broy./Diag. 0.40E+00 7.3 0.00011368 -4911.6651837746 -4.33E-04
15 Broy./Diag. 0.40E+00 7.4 0.00007225 -4911.6645564494 6.27E-04
16 Broy./Diag. 0.40E+00 7.3 0.00005428 -4911.6648473187 -2.91E-04
17 Broy./Diag. 0.40E+00 7.4 0.00006959 -4911.6650009532 -1.54E-04
18 Broy./Diag. 0.40E+00 7.4 0.00004956 -4911.6646332202 3.68E-04
19 Broy./Diag. 0.40E+00 6.8 0.00004326 -4911.6648861147 -2.53E-04
20 Broy./Diag. 0.40E+00 7.9 0.00003755 -4911.6648521160 3.40E-05
21 Broy./Diag. 0.40E+00 7.3 0.00002033 -4911.6648569092 -4.79E-06
22 Broy./Diag. 0.40E+00 7.2 0.00001179 -4911.6647977946 5.91E-05
23 Broy./Diag. 0.40E+00 7.1 0.00001143 -4911.6648604429 -6.26E-05
24 Broy./Diag. 0.40E+00 7.2 0.00000538 -4911.6647954506 6.50E-05
25 Broy./Diag. 0.40E+00 7.5 0.00000837 -4911.6648121719 -1.67E-05
26 Broy./Diag. 0.40E+00 7.3 0.00000863 -4911.6648143841 -2.21E-06
27 Broy./Diag. 0.40E+00 7.4 0.00000662 -4911.6648070108 7.37E-06
28 Broy./Diag. 0.40E+00 7.4 0.00000301 -4911.6647871034 1.99E-05
29 Broy./Diag. 0.40E+00 7.1 0.00000430 -4911.6648010291 -1.39E-05
30 Broy./Diag. 0.40E+00 6.9 0.00000205 -4911.6647799198 2.11E-05
31 Broy./Diag. 0.40E+00 7.1 0.00000220 -4911.6647838510 -3.93E-06
32 Broy./Diag. 0.40E+00 7.6 0.00000290 -4911.6647833488 5.02E-07
33 Broy./Diag. 0.40E+00 7.1 0.00000228 -4911.6647816312 1.72E-06
34 Broy./Diag. 0.40E+00 7.2 0.00000154 -4911.6647753720 6.26E-06
35 Broy./Diag. 0.40E+00 7.3 0.00000088 -4911.6647823349 -6.96E-06
*** SCF run converged in 35 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008236845165
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.36074435166029
Hartree energy: 1781.18842517064468
Exchange-correlation energy: -779.88999885525368
Electronic entropic energy: -0.23361283442535
Fermi energy: 0.08899578412549
Total energy: -4911.66478233488306
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.664783143103705
MD| ***************************************************************************
MD| Step number 29
MD| Time [fs] 58.000000
MD| Conserved quantity [hartree] -0.491131154314E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 261.733490 366.282588
MD| Energy drift per atom [K] 0.165106753660E+02 -0.813201229997E+01
MD| Potential energy [hartree] -0.491166478314E+04 -0.491166934017E+04
MD| Kinetic energy [hartree] 0.353240002521E+00 0.345728843100E+00
MD| Temperature [K] 941.301582 921.286107
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 930
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.02009487 -4911.6607103798 -4.91E+03
2 Broy./Diag. 0.40E+00 7.0 0.03286404 -4911.6447874326 1.59E-02
3 Broy./Diag. 0.40E+00 6.9 0.04688144 -4911.6873353889 -4.25E-02
4 Broy./Diag. 0.40E+00 7.3 0.02866629 -4911.6309133528 5.64E-02
5 Broy./Diag. 0.40E+00 7.3 0.00872795 -4911.6678747997 -3.70E-02
6 Broy./Diag. 0.40E+00 7.6 0.00473771 -4911.6531422990 1.47E-02
7 Broy./Diag. 0.40E+00 7.1 0.00263588 -4911.6714795999 -1.83E-02
8 Broy./Diag. 0.40E+00 7.3 0.00123095 -4911.6557547538 1.57E-02
9 Broy./Diag. 0.40E+00 7.4 0.00050034 -4911.6625921864 -6.84E-03
10 Broy./Diag. 0.40E+00 7.5 0.00042951 -4911.6646411093 -2.05E-03
11 Broy./Diag. 0.40E+00 7.1 0.00027222 -4911.6622156539 2.43E-03
12 Broy./Diag. 0.40E+00 7.9 0.00026232 -4911.6630171250 -8.01E-04
13 Broy./Diag. 0.40E+00 7.3 0.00018009 -4911.6629207019 9.64E-05
14 Broy./Diag. 0.40E+00 7.3 0.00012111 -4911.6630911269 -1.70E-04
15 Broy./Diag. 0.40E+00 7.4 0.00008189 -4911.6627583945 3.33E-04
16 Broy./Diag. 0.40E+00 7.5 0.00006498 -4911.6632793118 -5.21E-04
17 Broy./Diag. 0.40E+00 7.1 0.00002769 -4911.6629390371 3.40E-04
18 Broy./Diag. 0.40E+00 7.5 0.00002463 -4911.6629969041 -5.79E-05
19 Broy./Diag. 0.40E+00 7.1 0.00003930 -4911.6630686321 -7.17E-05
20 Broy./Diag. 0.40E+00 7.8 0.00003086 -4911.6630877122 -1.91E-05
21 Broy./Diag. 0.40E+00 7.2 0.00001160 -4911.6630268197 6.09E-05
22 Broy./Diag. 0.40E+00 7.2 0.00001213 -4911.6631102347 -8.34E-05
23 Broy./Diag. 0.40E+00 7.2 0.00000674 -4911.6630534247 5.68E-05
24 Broy./Diag. 0.40E+00 7.3 0.00000442 -4911.6630596754 -6.25E-06
25 Broy./Diag. 0.40E+00 7.2 0.00000552 -4911.6630760396 -1.64E-05
26 Broy./Diag. 0.40E+00 7.1 0.00000803 -4911.6630571838 1.89E-05
27 Broy./Diag. 0.40E+00 7.4 0.00000461 -4911.6630478582 9.33E-06
28 Broy./Diag. 0.40E+00 7.1 0.00000358 -4911.6630622870 -1.44E-05
29 Broy./Diag. 0.40E+00 7.1 0.00000258 -4911.6630344889 2.78E-05
30 Broy./Diag. 0.40E+00 7.3 0.00000188 -4911.6630407045 -6.22E-06
31 Broy./Diag. 0.40E+00 7.7 0.00000212 -4911.6630432805 -2.58E-06
32 Broy./Diag. 0.40E+00 7.7 0.00000182 -4911.6630338976 9.38E-06
33 Broy./Diag. 0.40E+00 7.4 0.00000154 -4911.6630364850 -2.59E-06
34 Broy./Diag. 0.40E+00 7.1 0.00000143 -4911.6630373169 -8.32E-07
35 Broy./Diag. 0.40E+00 6.9 0.00000104 -4911.6630296327 7.68E-06
36 Broy./Diag. 0.40E+00 7.1 0.00000061 -4911.6630337741 -4.14E-06
*** SCF run converged in 36 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008242411880
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.36166140487103
Hartree energy: 1781.18630937309263
Exchange-correlation energy: -779.88710333471681
Electronic entropic energy: -0.23356112971706
Fermi energy: 0.08897002377461
Total energy: -4911.66303377408258
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.663035981735447
MD| ***************************************************************************
MD| Step number 30
MD| Time [fs] 60.000000
MD| Conserved quantity [hartree] -0.491131315285E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 270.811500 363.100219
MD| Energy drift per atom [K] 0.131665706805E+02 -0.742205953395E+01
MD| Potential energy [hartree] -0.491166303598E+04 -0.491166913003E+04
MD| Kinetic energy [hartree] 0.349883136524E+00 0.345867319547E+00
MD| Temperature [K] 932.356323 921.655114
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 930
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.01696638 -4911.6588905360 -4.91E+03
2 Broy./Diag. 0.40E+00 7.3 0.02346091 -4911.6562052105 2.69E-03
3 Broy./Diag. 0.40E+00 7.7 0.03441646 -4911.6506224156 5.58E-03
4 Broy./Diag. 0.40E+00 7.1 0.02332496 -4911.6605274724 -9.91E-03
5 Broy./Diag. 0.40E+00 7.1 0.00942193 -4911.6620476033 -1.52E-03
6 Broy./Diag. 0.40E+00 6.8 0.00555028 -4911.6490356135 1.30E-02
7 Broy./Diag. 0.40E+00 7.2 0.00222893 -4911.6690967712 -2.01E-02
8 Broy./Diag. 0.40E+00 7.2 0.00115924 -4911.6518888907 1.72E-02
9 Broy./Diag. 0.40E+00 7.3 0.00030690 -4911.6608711811 -8.98E-03
10 Broy./Diag. 0.40E+00 7.3 0.00035095 -4911.6616234070 -7.52E-04
11 Broy./Diag. 0.40E+00 7.5 0.00028821 -4911.6600815897 1.54E-03
12 Broy./Diag. 0.40E+00 7.1 0.00016288 -4911.6611024162 -1.02E-03
13 Broy./Diag. 0.40E+00 7.1 0.00012394 -4911.6608049169 2.97E-04
14 Broy./Diag. 0.40E+00 7.1 0.00014330 -4911.6608121332 -7.22E-06
15 Broy./Diag. 0.40E+00 7.0 0.00009390 -4911.6610561078 -2.44E-04
16 Broy./Diag. 0.40E+00 7.3 0.00005098 -4911.6612355448 -1.79E-04
17 Broy./Diag. 0.40E+00 7.1 0.00005078 -4911.6609045549 3.31E-04
18 Broy./Diag. 0.40E+00 7.1 0.00004285 -4911.6611773512 -2.73E-04
19 Broy./Diag. 0.40E+00 7.2 0.00001771 -4911.6611132830 6.41E-05
20 Broy./Diag. 0.40E+00 7.2 0.00002273 -4911.6611441309 -3.08E-05
21 Broy./Diag. 0.40E+00 7.0 0.00002127 -4911.6611225554 2.16E-05
22 Broy./Diag. 0.40E+00 7.4 0.00001307 -4911.6611612042 -3.86E-05
23 Broy./Diag. 0.40E+00 7.1 0.00000805 -4911.6611282376 3.30E-05
24 Broy./Diag. 0.40E+00 7.2 0.00000769 -4911.6611535381 -2.53E-05
25 Broy./Diag. 0.40E+00 7.1 0.00000715 -4911.6611312452 2.23E-05
26 Broy./Diag. 0.40E+00 7.5 0.00000529 -4911.6611472205 -1.60E-05
27 Broy./Diag. 0.40E+00 7.2 0.00000525 -4911.6611178242 2.94E-05
28 Broy./Diag. 0.40E+00 7.9 0.00000462 -4911.6611260701 -8.25E-06
29 Broy./Diag. 0.40E+00 7.3 0.00000318 -4911.6611226788 3.39E-06
30 Broy./Diag. 0.40E+00 7.1 0.00000254 -4911.6611212173 1.46E-06
31 Broy./Diag. 0.40E+00 7.3 0.00000219 -4911.6611086270 1.26E-05
32 Broy./Diag. 0.40E+00 7.3 0.00000198 -4911.6611160556 -7.43E-06
33 Broy./Diag. 0.40E+00 6.9 0.00000203 -4911.6611035153 1.25E-05
34 Broy./Diag. 0.40E+00 6.9 0.00000177 -4911.6611071253 -3.61E-06
35 Broy./Diag. 0.40E+00 7.1 0.00000164 -4911.6611056938 1.43E-06
36 Broy./Diag. 0.40E+00 7.1 0.00000105 -4911.6611056652 2.86E-08
37 Broy./Diag. 0.40E+00 7.4 0.00000076 -4911.6611006268 5.04E-06
*** SCF run converged in 37 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008248894913
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.36175012469357
Hartree energy: 1781.18522005025625
Exchange-correlation energy: -779.88417767706028
Electronic entropic energy: -0.23355313167150
Fermi energy: 0.08894209110028
Total energy: -4911.66110062675943
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.661106839279455
MD| ***************************************************************************
MD| Step number 31
MD| Time [fs] 62.000000
MD| Conserved quantity [hartree] -0.491131386408E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 275.431412 360.272193
MD| Energy drift per atom [K] 0.116890115197E+02 -0.680557337093E+01
MD| Potential energy [hartree] -0.491166110684E+04 -0.491166887122E+04
MD| Kinetic energy [hartree] 0.347242762201E+00 0.345911688665E+00
MD| Temperature [K] 925.320346 921.773348
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 930
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.01454983 -4911.6569199863 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.01853877 -4911.6585129610 -1.59E-03
3 Broy./Diag. 0.40E+00 6.9 0.02575134 -4911.6402608901 1.83E-02
4 Broy./Diag. 0.40E+00 7.4 0.01567262 -4911.6731026109 -3.28E-02
5 Broy./Diag. 0.40E+00 6.8 0.00808093 -4911.6539870656 1.91E-02
6 Broy./Diag. 0.40E+00 7.4 0.00585500 -4911.6544814725 -4.94E-04
7 Broy./Diag. 0.40E+00 7.3 0.00235098 -4911.6658897997 -1.14E-02
8 Broy./Diag. 0.40E+00 7.3 0.00115923 -4911.6489746582 1.69E-02
9 Broy./Diag. 0.40E+00 7.1 0.00020298 -4911.6593740967 -1.04E-02
10 Broy./Diag. 0.40E+00 7.3 0.00020838 -4911.6591980922 1.76E-04
11 Broy./Diag. 0.40E+00 7.0 0.00029065 -4911.6583079040 8.90E-04
12 Broy./Diag. 0.40E+00 6.8 0.00023259 -4911.6591821169 -8.74E-04
13 Broy./Diag. 0.40E+00 7.4 0.00009321 -4911.6587913825 3.91E-04
14 Broy./Diag. 0.40E+00 6.9 0.00010212 -4911.6587645457 2.68E-05
15 Broy./Diag. 0.40E+00 7.5 0.00010858 -4911.6593524235 -5.88E-04
16 Broy./Diag. 0.40E+00 7.1 0.00007663 -4911.6589663323 3.86E-04
17 Broy./Diag. 0.40E+00 7.5 0.00003630 -4911.6590250956 -5.88E-05
18 Broy./Diag. 0.40E+00 7.3 0.00003014 -4911.6590672179 -4.21E-05
19 Broy./Diag. 0.40E+00 7.1 0.00002771 -4911.6590337792 3.34E-05
20 Broy./Diag. 0.40E+00 8.0 0.00002268 -4911.6590849521 -5.12E-05
21 Broy./Diag. 0.40E+00 7.1 0.00001282 -4911.6590318799 5.31E-05
22 Broy./Diag. 0.40E+00 7.2 0.00001058 -4911.6590628537 -3.10E-05
23 Broy./Diag. 0.40E+00 7.0 0.00001331 -4911.6590689410 -6.09E-06
24 Broy./Diag. 0.40E+00 7.0 0.00000799 -4911.6590351939 3.37E-05
25 Broy./Diag. 0.40E+00 7.1 0.00000566 -4911.6590493532 -1.42E-05
26 Broy./Diag. 0.40E+00 7.2 0.00000495 -4911.6590503113 -9.58E-07
27 Broy./Diag. 0.40E+00 7.2 0.00000488 -4911.6590228839 2.74E-05
28 Broy./Diag. 0.40E+00 7.9 0.00000377 -4911.6590413237 -1.84E-05
29 Broy./Diag. 0.40E+00 6.9 0.00000355 -4911.6590329275 8.40E-06
30 Broy./Diag. 0.40E+00 7.4 0.00000333 -4911.6590180287 1.49E-05
31 Broy./Diag. 0.40E+00 7.3 0.00000267 -4911.6590254961 -7.47E-06
32 Broy./Diag. 0.40E+00 7.1 0.00000151 -4911.6590199545 5.54E-06
33 Broy./Diag. 0.40E+00 7.1 0.00000184 -4911.6590101478 9.81E-06
34 Broy./Diag. 0.40E+00 6.9 0.00000211 -4911.6590183137 -8.17E-06
35 Broy./Diag. 0.40E+00 6.9 0.00000141 -4911.6590123169 6.00E-06
36 Broy./Diag. 0.40E+00 7.2 0.00000133 -4911.6590104735 1.84E-06
37 Broy./Diag. 0.40E+00 6.6 0.00000146 -4911.6590143483 -3.87E-06
38 Broy./Diag. 0.40E+00 7.3 0.00000081 -4911.6590113457 3.00E-06
*** SCF run converged in 38 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008255483535
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.36058743996000
Hartree energy: 1781.18507879890467
Exchange-correlation energy: -779.88074249271494
Electronic entropic energy: -0.23359513090442
Fermi energy: 0.08891234381510
Total energy: -4911.65901134573869
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.659017579566353
MD| ***************************************************************************
MD| Step number 32
MD| Time [fs] 64.000000
MD| Conserved quantity [hartree] -0.491130972531E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 280.961823 357.793744
MD| Energy drift per atom [K] 0.202871598465E+02 -0.595892545789E+01
MD| Potential energy [hartree] -0.491165901758E+04 -0.491166856329E+04
MD| Kinetic energy [hartree] 0.349292272190E+00 0.346017331900E+00
MD| Temperature [K] 930.781808 922.054862
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 930
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.0 0.01136382 -4911.6553659305 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.01713656 -4911.6464113772 8.95E-03
3 Broy./Diag. 0.40E+00 7.2 0.02055052 -4911.6532454310 -6.83E-03
4 Broy./Diag. 0.40E+00 7.0 0.00905800 -4911.6599726933 -6.73E-03
5 Broy./Diag. 0.40E+00 6.9 0.00654411 -4911.6501966927 9.78E-03
6 Broy./Diag. 0.40E+00 8.0 0.00513343 -4911.6658299894 -1.56E-02
7 Broy./Diag. 0.40E+00 6.9 0.00204331 -4911.6597390849 6.09E-03
8 Broy./Diag. 0.40E+00 7.4 0.00107823 -4911.6506061794 9.13E-03
9 Broy./Diag. 0.40E+00 6.9 0.00029374 -4911.6581451845 -7.54E-03
10 Broy./Diag. 0.40E+00 6.7 0.00021706 -4911.6571856322 9.60E-04
11 Broy./Diag. 0.40E+00 7.1 0.00023907 -4911.6566938480 4.92E-04
12 Broy./Diag. 0.40E+00 7.4 0.00021211 -4911.6577679678 -1.07E-03
13 Broy./Diag. 0.40E+00 7.1 0.00011285 -4911.6568611147 9.07E-04
14 Broy./Diag. 0.40E+00 7.3 0.00006914 -4911.6571164977 -2.55E-04
15 Broy./Diag. 0.40E+00 7.1 0.00004911 -4911.6572869119 -1.70E-04
16 Broy./Diag. 0.40E+00 7.3 0.00004253 -4911.6572864042 5.08E-07
17 Broy./Diag. 0.40E+00 7.0 0.00004192 -4911.6572341571 5.22E-05
18 Broy./Diag. 0.40E+00 7.1 0.00004130 -4911.6572915580 -5.74E-05
19 Broy./Diag. 0.40E+00 7.1 0.00002890 -4911.6572712969 2.03E-05
20 Broy./Diag. 0.40E+00 6.4 0.00001883 -4911.6573188627 -4.76E-05
21 Broy./Diag. 0.40E+00 7.5 0.00000961 -4911.6572381021 8.08E-05
22 Broy./Diag. 0.40E+00 7.3 0.00000901 -4911.6573018627 -6.38E-05
23 Broy./Diag. 0.40E+00 6.9 0.00000787 -4911.6572630199 3.88E-05
24 Broy./Diag. 0.40E+00 7.0 0.00000791 -4911.6572648308 -1.81E-06
25 Broy./Diag. 0.40E+00 7.0 0.00000821 -4911.6572690509 -4.22E-06
26 Broy./Diag. 0.40E+00 7.1 0.00000619 -4911.6572715538 -2.50E-06
27 Broy./Diag. 0.40E+00 7.3 0.00000380 -4911.6572394279 3.21E-05
28 Broy./Diag. 0.40E+00 7.1 0.00000274 -4911.6572626218 -2.32E-05
29 Broy./Diag. 0.40E+00 7.1 0.00000318 -4911.6572436502 1.90E-05
30 Broy./Diag. 0.40E+00 6.7 0.00000242 -4911.6572414886 2.16E-06
31 Broy./Diag. 0.40E+00 7.2 0.00000269 -4911.6572419366 -4.48E-07
32 Broy./Diag. 0.40E+00 7.3 0.00000257 -4911.6572411868 7.50E-07
33 Broy./Diag. 0.40E+00 7.3 0.00000177 -4911.6572279881 1.32E-05
34 Broy./Diag. 0.40E+00 6.8 0.00000148 -4911.6572379883 -1.00E-05
35 Broy./Diag. 0.40E+00 7.1 0.00000109 -4911.6572310754 6.91E-06
36 Broy./Diag. 0.40E+00 9.1 0.00000093 -4911.6572312993 -2.24E-07
*** SCF run converged in 36 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008257355131
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.35468852465829
Hartree energy: 1781.18793450934618
Exchange-correlation energy: -779.87583103624831
Electronic entropic energy: -0.23368336452918
Fermi energy: 0.08887735628370
Total energy: -4911.65723129932849
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.657237410773632
MD| ***************************************************************************
MD| Step number 33
MD| Time [fs] 66.000000
MD| Conserved quantity [hartree] -0.491131244616E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 266.450247 355.025759
MD| Energy drift per atom [K] 0.146346779752E+02 -0.533487686900E+01
MD| Potential energy [hartree] -0.491165723741E+04 -0.491166822008E+04
MD| Kinetic energy [hartree] 0.344791247718E+00 0.345980177834E+00
MD| Temperature [K] 918.787636 921.955855
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 930
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 9.7 0.01511059 -4911.6545945771 -4.91E+03
2 Broy./Diag. 0.40E+00 10.4 0.01740683 -4911.6358578989 1.87E-02
3 Broy./Diag. 0.40E+00 12.1 0.02158061 -4911.6758574108 -4.00E-02
4 Broy./Diag. 0.40E+00 7.8 0.01289942 -4911.6509961197 2.49E-02
5 Broy./Diag. 0.40E+00 7.1 0.00769590 -4911.6452904056 5.71E-03
6 Broy./Diag. 0.40E+00 7.3 0.00575946 -4911.6751551057 -2.99E-02
7 Broy./Diag. 0.40E+00 6.9 0.00240384 -4911.6546520101 2.05E-02
8 Broy./Diag. 0.40E+00 7.1 0.00112474 -4911.6563655461 -1.71E-03
9 Broy./Diag. 0.40E+00 7.0 0.00032377 -4911.6563661919 -6.46E-07
10 Broy./Diag. 0.40E+00 6.6 0.00030720 -4911.6571412575 -7.75E-04
11 Broy./Diag. 0.40E+00 7.0 0.00025604 -4911.6561719190 9.69E-04
12 Broy./Diag. 0.40E+00 7.3 0.00021214 -4911.6562491214 -7.72E-05
13 Broy./Diag. 0.40E+00 7.2 0.00019919 -4911.6567341926 -4.85E-04
14 Broy./Diag. 0.40E+00 7.0 0.00017377 -4911.6561399706 5.94E-04
15 Broy./Diag. 0.40E+00 7.1 0.00009917 -4911.6565210556 -3.81E-04
16 Broy./Diag. 0.40E+00 7.5 0.00005041 -4911.6564540498 6.70E-05
17 Broy./Diag. 0.40E+00 7.2 0.00003289 -4911.6565454933 -9.14E-05
18 Broy./Diag. 0.40E+00 7.1 0.00002601 -4911.6563055828 2.40E-04
19 Broy./Diag. 0.40E+00 6.8 0.00002661 -4911.6565139919 -2.08E-04
20 Broy./Diag. 0.40E+00 7.7 0.00002379 -4911.6563614284 1.53E-04
21 Broy./Diag. 0.40E+00 6.9 0.00001795 -4911.6564253666 -6.39E-05
22 Broy./Diag. 0.40E+00 8.0 0.00000995 -4911.6564053821 2.00E-05
23 Broy./Diag. 0.40E+00 7.1 0.00000668 -4911.6564152872 -9.91E-06
24 Broy./Diag. 0.40E+00 10.2 0.00000686 -4911.6563603641 5.49E-05
25 Broy./Diag. 0.40E+00 8.2 0.00000751 -4911.6564065119 -4.61E-05
26 Broy./Diag. 0.40E+00 10.5 0.00000828 -4911.6563708234 3.57E-05
27 Broy./Diag. 0.40E+00 8.1 0.00000587 -4911.6563759390 -5.12E-06
28 Broy./Diag. 0.40E+00 6.9 0.00000343 -4911.6563660982 9.84E-06
29 Broy./Diag. 0.40E+00 7.3 0.00000216 -4911.6563719628 -5.86E-06
30 Broy./Diag. 0.40E+00 7.1 0.00000198 -4911.6563484838 2.35E-05
31 Broy./Diag. 0.40E+00 7.1 0.00000193 -4911.6563651324 -1.66E-05
32 Broy./Diag. 0.40E+00 7.9 0.00000238 -4911.6563534157 1.17E-05
33 Broy./Diag. 0.40E+00 7.1 0.00000274 -4911.6563536559 -2.40E-07
34 Broy./Diag. 0.40E+00 7.1 0.00000198 -4911.6563499792 3.68E-06
35 Broy./Diag. 0.40E+00 7.2 0.00000100 -4911.6563543731 -4.39E-06
36 Broy./Diag. 0.40E+00 7.1 0.00000077 -4911.6563468237 7.55E-06
*** SCF run converged in 36 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008252964986
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.34450161572659
Hartree energy: 1781.19345213023576
Exchange-correlation energy: -779.87020770357412
Electronic entropic energy: -0.23375292665925
Fermi energy: 0.08884780756339
Total energy: -4911.65634682374639
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.656358012696728
MD| ***************************************************************************
MD| Step number 34
MD| Time [fs] 68.000000
MD| Conserved quantity [hartree] -0.491130839880E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 288.409717 353.066464
MD| Energy drift per atom [K] 0.230429347966E+02 -0.450023534943E+01
MD| Potential energy [hartree] -0.491165635801E+04 -0.491166787120E+04
MD| Kinetic energy [hartree] 0.347959213941E+00 0.346038384778E+00
MD| Temperature [K] 927.229521 922.110963
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 930
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 5.8 0.01584489 -4911.6544159244 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.02748790 -4911.6350464811 1.94E-02
3 Broy./Diag. 0.40E+00 7.1 0.02888472 -4911.6754594306 -4.04E-02
4 Broy./Diag. 0.40E+00 7.1 0.01411825 -4911.6597572339 1.57E-02
5 Broy./Diag. 0.40E+00 7.1 0.00926240 -4911.6411134309 1.86E-02
6 Broy./Diag. 0.40E+00 7.0 0.00705651 -4911.6852257928 -4.41E-02
7 Broy./Diag. 0.40E+00 7.2 0.00213045 -4911.6552348182 3.00E-02
8 Broy./Diag. 0.40E+00 7.0 0.00090888 -4911.6534645790 1.77E-03
9 Broy./Diag. 0.40E+00 6.8 0.00048915 -4911.6577043093 -4.24E-03
10 Broy./Diag. 0.40E+00 6.9 0.00041921 -4911.6560192321 1.69E-03
11 Broy./Diag. 0.40E+00 6.9 0.00021775 -4911.6569105722 -8.91E-04
12 Broy./Diag. 0.40E+00 7.8 0.00027721 -4911.6563185291 5.92E-04
13 Broy./Diag. 0.40E+00 7.2 0.00024682 -4911.6570719452 -7.53E-04
14 Broy./Diag. 0.40E+00 7.1 0.00017995 -4911.6561033155 9.69E-04
15 Broy./Diag. 0.40E+00 6.9 0.00008318 -4911.6565458443 -4.43E-04
16 Broy./Diag. 0.40E+00 7.0 0.00007471 -4911.6565814663 -3.56E-05
17 Broy./Diag. 0.40E+00 7.5 0.00003288 -4911.6563937017 1.88E-04
18 Broy./Diag. 0.40E+00 7.0 0.00003119 -4911.6562486789 1.45E-04
19 Broy./Diag. 0.40E+00 7.5 0.00004218 -4911.6564110759 -1.62E-04
20 Broy./Diag. 0.40E+00 6.8 0.00003143 -4911.6562590443 1.52E-04
21 Broy./Diag. 0.40E+00 6.8 0.00002019 -4911.6562841140 -2.51E-05
22 Broy./Diag. 0.40E+00 7.0 0.00001124 -4911.6562912795 -7.17E-06
23 Broy./Diag. 0.40E+00 7.1 0.00000616 -4911.6562826513 8.63E-06
24 Broy./Diag. 0.40E+00 7.4 0.00000867 -4911.6562320970 5.06E-05
25 Broy./Diag. 0.40E+00 7.5 0.00000872 -4911.6563010336 -6.89E-05
26 Broy./Diag. 0.40E+00 7.0 0.00000929 -4911.6562533062 4.77E-05
27 Broy./Diag. 0.40E+00 6.8 0.00000587 -4911.6562503295 2.98E-06
28 Broy./Diag. 0.40E+00 7.3 0.00000378 -4911.6562490273 1.30E-06
29 Broy./Diag. 0.40E+00 7.3 0.00000263 -4911.6562499970 -9.70E-07
30 Broy./Diag. 0.40E+00 7.1 0.00000255 -4911.6562285111 2.15E-05
31 Broy./Diag. 0.40E+00 6.6 0.00000333 -4911.6562468478 -1.83E-05
32 Broy./Diag. 0.40E+00 7.3 0.00000281 -4911.6562299174 1.69E-05
33 Broy./Diag. 0.40E+00 6.8 0.00000258 -4911.6562331512 -3.23E-06
34 Broy./Diag. 0.40E+00 7.3 0.00000192 -4911.6562323524 7.99E-07
35 Broy./Diag. 0.40E+00 6.9 0.00000110 -4911.6562356503 -3.30E-06
36 Broy./Diag. 0.40E+00 7.3 0.00000093 -4911.6562304209 5.23E-06
*** SCF run converged in 36 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008245624298
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.32974303187530
Hartree energy: 1781.20178496322865
Exchange-correlation energy: -779.86362674234783
Electronic entropic energy: -0.23379164751968
Fermi energy: 0.08882196380281
Total energy: -4911.65623042089737
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.656242242009284
MD| ***************************************************************************
MD| Step number 35
MD| Time [fs] 70.000000
MD| Conserved quantity [hartree] -0.491130607036E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 263.233489 350.499807
MD| Energy drift per atom [K] 0.278801839666E+02 -0.357508051183E+01
MD| Potential energy [hartree] -0.491165624224E+04 -0.491166753894E+04
MD| Kinetic energy [hartree] 0.350171881837E+00 0.346156484694E+00
MD| Temperature [K] 933.125761 922.425672
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 930
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.01611384 -4911.6546641480 -4.91E+03
2 Broy./Diag. 0.40E+00 7.3 0.03798683 -4911.6164855170 3.82E-02
3 Broy./Diag. 0.40E+00 7.7 0.03762592 -4911.7090997723 -9.26E-02
4 Broy./Diag. 0.40E+00 7.0 0.01389635 -4911.6438868089 6.52E-02
5 Broy./Diag. 0.40E+00 7.0 0.01100926 -4911.6371999755 6.69E-03
6 Broy./Diag. 0.40E+00 7.0 0.00735411 -4911.6905508815 -5.34E-02
7 Broy./Diag. 0.40E+00 7.3 0.00135890 -4911.6589090297 3.16E-02
8 Broy./Diag. 0.40E+00 7.1 0.00101994 -4911.6510302795 7.88E-03
9 Broy./Diag. 0.40E+00 6.8 0.00063135 -4911.6583701136 -7.34E-03
10 Broy./Diag. 0.40E+00 7.2 0.00045867 -4911.6571558216 1.21E-03
11 Broy./Diag. 0.40E+00 6.6 0.00023223 -4911.6570049290 1.51E-04
12 Broy./Diag. 0.40E+00 7.8 0.00022148 -4911.6572515345 -2.47E-04
13 Broy./Diag. 0.40E+00 6.9 0.00021622 -4911.6569666545 2.85E-04
14 Broy./Diag. 0.40E+00 7.1 0.00022061 -4911.6562009622 7.66E-04
15 Broy./Diag. 0.40E+00 7.1 0.00011070 -4911.6571309598 -9.30E-04
16 Broy./Diag. 0.40E+00 7.1 0.00007044 -4911.6566942283 4.37E-04
17 Broy./Diag. 0.40E+00 7.3 0.00005189 -4911.6567012889 -7.06E-06
18 Broy./Diag. 0.40E+00 7.0 0.00003301 -4911.6566266896 7.46E-05
19 Broy./Diag. 0.40E+00 7.2 0.00003156 -4911.6566623002 -3.56E-05
20 Broy./Diag. 0.40E+00 7.1 0.00003617 -4911.6565353302 1.27E-04
21 Broy./Diag. 0.40E+00 7.6 0.00002917 -4911.6566305216 -9.52E-05
22 Broy./Diag. 0.40E+00 7.3 0.00001350 -4911.6565359097 9.46E-05
23 Broy./Diag. 0.40E+00 7.1 0.00000812 -4911.6565634928 -2.76E-05
24 Broy./Diag. 0.40E+00 7.3 0.00001026 -4911.6565255691 3.79E-05
25 Broy./Diag. 0.40E+00 7.3 0.00000890 -4911.6565589929 -3.34E-05
26 Broy./Diag. 0.40E+00 6.9 0.00000901 -4911.6565375984 2.14E-05
27 Broy./Diag. 0.40E+00 11.9 0.00000753 -4911.6565348241 2.77E-06
28 Broy./Diag. 0.40E+00 7.7 0.00000465 -4911.6565178520 1.70E-05
29 Broy./Diag. 0.40E+00 7.5 0.00000206 -4911.6565364634 -1.86E-05
30 Broy./Diag. 0.40E+00 7.1 0.00000218 -4911.6565150761 2.14E-05
31 Broy./Diag. 0.40E+00 7.0 0.00000312 -4911.6565230582 -7.98E-06
32 Broy./Diag. 0.40E+00 7.4 0.00000264 -4911.6565171217 5.94E-06
33 Broy./Diag. 0.40E+00 7.7 0.00000384 -4911.6565179093 -7.88E-07
34 Broy./Diag. 0.40E+00 6.6 0.00000250 -4911.6565100016 7.91E-06
35 Broy./Diag. 0.40E+00 7.3 0.00000094 -4911.6565213497 -1.13E-05
*** SCF run converged in 35 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008238601931
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.31019682052010
Hartree energy: 1781.21281323597350
Exchange-correlation energy: -779.85538412390781
Electronic entropic energy: -0.23380713956514
Fermi energy: 0.08879702645981
Total energy: -4911.65652134966240
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.656526105549347
MD| ***************************************************************************
MD| Step number 36
MD| Time [fs] 72.000000
MD| Conserved quantity [hartree] -0.491130857891E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 264.573824 348.112974
MD| Energy drift per atom [K] 0.226687667028E+02 -0.284608475587E+01
MD| Potential energy [hartree] -0.491165652611E+04 -0.491166723303E+04
MD| Kinetic energy [hartree] 0.347947198762E+00 0.346206226752E+00
MD| Temperature [K] 927.197504 922.558222
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 930
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.0 0.01647017 -4911.6550196185 -4.91E+03
2 Broy./Diag. 0.40E+00 7.5 0.04028607 -4911.6148498097 4.02E-02
3 Broy./Diag. 0.40E+00 6.9 0.04085920 -4911.7251937758 -1.10E-01
4 Broy./Diag. 0.40E+00 7.9 0.01449922 -4911.6350515327 9.01E-02
5 Broy./Diag. 0.40E+00 6.8 0.01069451 -4911.6379458334 -2.89E-03
6 Broy./Diag. 0.40E+00 7.5 0.00746915 -4911.6947600795 -5.68E-02
7 Broy./Diag. 0.40E+00 7.1 0.00145302 -4911.6597248486 3.50E-02
8 Broy./Diag. 0.40E+00 7.0 0.00141612 -4911.6503103182 9.41E-03
9 Broy./Diag. 0.40E+00 7.4 0.00067401 -4911.6590092736 -8.70E-03
10 Broy./Diag. 0.40E+00 7.2 0.00034643 -4911.6581801438 8.29E-04
11 Broy./Diag. 0.40E+00 7.1 0.00028674 -4911.6572139705 9.66E-04
12 Broy./Diag. 0.40E+00 7.1 0.00023889 -4911.6576112571 -3.97E-04
13 Broy./Diag. 0.40E+00 7.6 0.00031565 -4911.6577238954 -1.13E-04
14 Broy./Diag. 0.40E+00 7.3 0.00024670 -4911.6564037004 1.32E-03
15 Broy./Diag. 0.40E+00 7.3 0.00006960 -4911.6572810047 -8.77E-04
16 Broy./Diag. 0.40E+00 7.1 0.00006691 -4911.6574589354 -1.78E-04
17 Broy./Diag. 0.40E+00 7.3 0.00006157 -4911.6568407270 6.18E-04
18 Broy./Diag. 0.40E+00 6.6 0.00004029 -4911.6571027700 -2.62E-04
19 Broy./Diag. 0.40E+00 7.1 0.00004723 -4911.6570150650 8.77E-05
20 Broy./Diag. 0.40E+00 7.4 0.00004318 -4911.6568036657 2.11E-04
21 Broy./Diag. 0.40E+00 7.6 0.00002268 -4911.6569976139 -1.94E-04
22 Broy./Diag. 0.40E+00 7.3 0.00001105 -4911.6569605914 3.70E-05
23 Broy./Diag. 0.40E+00 7.1 0.00000836 -4911.6568795647 8.10E-05
24 Broy./Diag. 0.40E+00 7.1 0.00000933 -4911.6568973495 -1.78E-05
25 Broy./Diag. 0.40E+00 7.4 0.00001093 -4911.6569005111 -3.16E-06
26 Broy./Diag. 0.40E+00 7.1 0.00001121 -4911.6568529907 4.75E-05
27 Broy./Diag. 0.40E+00 7.0 0.00000641 -4911.6568891986 -3.62E-05
28 Broy./Diag. 0.40E+00 7.1 0.00000438 -4911.6568713850 1.78E-05
29 Broy./Diag. 0.40E+00 6.7 0.00000455 -4911.6568720657 -6.81E-07
30 Broy./Diag. 0.40E+00 7.2 0.00000260 -4911.6568574483 1.46E-05
31 Broy./Diag. 0.40E+00 7.0 0.00000326 -4911.6568720891 -1.46E-05
32 Broy./Diag. 0.40E+00 7.7 0.00000380 -4911.6568554566 1.66E-05
33 Broy./Diag. 0.40E+00 7.3 0.00000346 -4911.6568657084 -1.03E-05
34 Broy./Diag. 0.40E+00 7.2 0.00000235 -4911.6568603212 5.39E-06
35 Broy./Diag. 0.40E+00 6.6 0.00000159 -4911.6568649411 -4.62E-06
36 Broy./Diag. 0.40E+00 7.3 0.00000162 -4911.6568613919 3.55E-06
37 Broy./Diag. 0.40E+00 6.8 0.00000120 -4911.6568677425 -6.35E-06
38 Broy./Diag. 0.40E+00 6.8 0.00000175 -4911.6568642957 3.45E-06
39 Broy./Diag. 0.40E+00 7.1 0.00000149 -4911.6568706426 -6.35E-06
40 Broy./Diag. 0.40E+00 7.0 0.00000103 -4911.6568685422 2.10E-06
41 Broy./Diag. 0.40E+00 7.3 0.00000063 -4911.6568721311 -3.59E-06
*** SCF run converged in 41 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008232796697
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.28963215766817
Hartree energy: 1781.22424572772115
Exchange-correlation energy: -779.84663629698127
Electronic entropic energy: -0.23377353221657
Fermi energy: 0.08877526009492
Total energy: -4911.65687213112687
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.656875413576017
MD| ***************************************************************************
MD| Step number 37
MD| Time [fs] 74.000000
MD| Conserved quantity [hartree] -0.491130903019E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 308.165273 347.033307
MD| Energy drift per atom [K] 0.217312341566E+02 -0.218183289337E+01
MD| Potential energy [hartree] -0.491165687541E+04 -0.491166695309E+04
MD| Kinetic energy [hartree] 0.347845219936E+00 0.346250523865E+00
MD| Temperature [K] 926.925754 922.676264
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 930
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.01898844 -4911.6551430762 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.04417042 -4911.6098448514 4.53E-02
3 Broy./Diag. 0.40E+00 7.1 0.04369811 -4911.7286365292 -1.19E-01
4 Broy./Diag. 0.40E+00 7.1 0.01445082 -4911.6352921205 9.33E-02
5 Broy./Diag. 0.40E+00 7.5 0.00961800 -4911.6382389711 -2.95E-03
6 Broy./Diag. 0.40E+00 7.2 0.00746598 -4911.6958535829 -5.76E-02
7 Broy./Diag. 0.40E+00 7.0 0.00236790 -4911.6591224295 3.67E-02
8 Broy./Diag. 0.40E+00 7.4 0.00203818 -4911.6520550637 7.07E-03
9 Broy./Diag. 0.40E+00 7.3 0.00071890 -4911.6584575693 -6.40E-03
10 Broy./Diag. 0.40E+00 7.1 0.00031955 -4911.6588622249 -4.05E-04
11 Broy./Diag. 0.40E+00 7.3 0.00029786 -4911.6573773965 1.48E-03
12 Broy./Diag. 0.40E+00 7.4 0.00035602 -4911.6575856500 -2.08E-04
13 Broy./Diag. 0.40E+00 6.8 0.00039127 -4911.6587825366 -1.20E-03
14 Broy./Diag. 0.40E+00 7.5 0.00023495 -4911.6568991266 1.88E-03
15 Broy./Diag. 0.40E+00 7.1 0.00019661 -4911.6570445838 -1.45E-04
16 Broy./Diag. 0.40E+00 6.9 0.00016727 -4911.6577364756 -6.92E-04
17 Broy./Diag. 0.40E+00 7.3 0.00007443 -4911.6575242310 2.12E-04
18 Broy./Diag. 0.40E+00 6.8 0.00006345 -4911.6571660082 3.58E-04
19 Broy./Diag. 0.40E+00 7.3 0.00005349 -4911.6571980037 -3.20E-05
20 Broy./Diag. 0.40E+00 7.0 0.00006383 -4911.6573608859 -1.63E-04
21 Broy./Diag. 0.40E+00 7.0 0.00004728 -4911.6570714727 2.89E-04
22 Broy./Diag. 0.40E+00 7.0 0.00002931 -4911.6571838292 -1.12E-04
23 Broy./Diag. 0.40E+00 7.0 0.00002744 -4911.6572489434 -6.51E-05
24 Broy./Diag. 0.40E+00 7.1 0.00001681 -4911.6571632701 8.57E-05
25 Broy./Diag. 0.40E+00 6.8 0.00001114 -4911.6571321489 3.11E-05
26 Broy./Diag. 0.40E+00 7.3 0.00000590 -4911.6571577049 -2.56E-05
27 Broy./Diag. 0.40E+00 7.3 0.00000776 -4911.6571581727 -4.68E-07
28 Broy./Diag. 0.40E+00 7.1 0.00000934 -4911.6571140453 4.41E-05
29 Broy./Diag. 0.40E+00 7.1 0.00000764 -4911.6571477539 -3.37E-05
30 Broy./Diag. 0.40E+00 7.0 0.00000449 -4911.6571237530 2.40E-05
31 Broy./Diag. 0.40E+00 7.1 0.00000207 -4911.6571126920 1.11E-05
32 Broy./Diag. 0.40E+00 6.9 0.00000182 -4911.6571191191 -6.43E-06
33 Broy./Diag. 0.40E+00 7.3 0.00000235 -4911.6571142841 4.83E-06
34 Broy./Diag. 0.40E+00 6.8 0.00000447 -4911.6571124867 1.80E-06
35 Broy./Diag. 0.40E+00 7.1 0.00000372 -4911.6571256330 -1.31E-05
36 Broy./Diag. 0.40E+00 7.1 0.00000161 -4911.6571119629 1.37E-05
37 Broy./Diag. 0.40E+00 7.1 0.00000134 -4911.6571174830 -5.52E-06
38 Broy./Diag. 0.40E+00 7.6 0.00000097 -4911.6571182519 -7.69E-07
*** SCF run converged in 38 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008227873565
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.26541269807194
Hartree energy: 1781.23784004416302
Exchange-correlation energy: -779.83632539592986
Electronic entropic energy: -0.23370534738732
Fermi energy: 0.08875159566355
Total energy: -4911.65711825194012
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.657127709690030
MD| ***************************************************************************
MD| Step number 38
MD| Time [fs] 76.000000
MD| Conserved quantity [hartree] -0.491129372391E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 278.862074 345.239327
MD| Energy drift per atom [K] 0.535294968777E+02 -0.715745267812E+00
MD| Potential energy [hartree] -0.491165712771E+04 -0.491166669453E+04
MD| Kinetic energy [hartree] 0.363403798444E+00 0.346701925828E+00
MD| Temperature [K] 968.385709 923.879144
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 930
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.02014204 -4911.6553609729 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.04919908 -4911.5832911291 7.21E-02
3 Broy./Diag. 0.40E+00 7.3 0.04743443 -4911.7592782687 -1.76E-01
4 Broy./Diag. 0.40E+00 7.0 0.01533129 -4911.6179868678 1.41E-01
5 Broy./Diag. 0.40E+00 6.9 0.00905607 -4911.6415604296 -2.36E-02
6 Broy./Diag. 0.40E+00 7.5 0.00775753 -4911.6974215928 -5.59E-02
7 Broy./Diag. 0.40E+00 8.1 0.00278298 -4911.6585458079 3.89E-02
8 Broy./Diag. 0.40E+00 7.3 0.00201590 -4911.6534430268 5.10E-03
9 Broy./Diag. 0.40E+00 7.2 0.00067289 -4911.6581417242 -4.70E-03
10 Broy./Diag. 0.40E+00 7.1 0.00029148 -4911.6592528837 -1.11E-03
11 Broy./Diag. 0.40E+00 7.4 0.00024550 -4911.6576546294 1.60E-03
12 Broy./Diag. 0.40E+00 7.1 0.00019777 -4911.6577802136 -1.26E-04
13 Broy./Diag. 0.40E+00 7.3 0.00029890 -4911.6581546175 -3.74E-04
14 Broy./Diag. 0.40E+00 7.3 0.00026975 -4911.6569514362 1.20E-03
15 Broy./Diag. 0.40E+00 7.1 0.00011181 -4911.6578422697 -8.91E-04
16 Broy./Diag. 0.40E+00 7.3 0.00008929 -4911.6577751863 6.71E-05
17 Broy./Diag. 0.40E+00 7.4 0.00006946 -4911.6575542467 2.21E-04
18 Broy./Diag. 0.40E+00 7.6 0.00004434 -4911.6575404824 1.38E-05
19 Broy./Diag. 0.40E+00 6.9 0.00003776 -4911.6575323672 8.12E-06
20 Broy./Diag. 0.40E+00 7.1 0.00004177 -4911.6574380565 9.43E-05
21 Broy./Diag. 0.40E+00 7.1 0.00003454 -4911.6575358615 -9.78E-05
22 Broy./Diag. 0.40E+00 7.3 0.00001892 -4911.6574054095 1.30E-04
23 Broy./Diag. 0.40E+00 7.5 0.00000766 -4911.6574591522 -5.37E-05
24 Broy./Diag. 0.40E+00 7.5 0.00000856 -4911.6574355913 2.36E-05
25 Broy./Diag. 0.40E+00 7.1 0.00000909 -4911.6574150616 2.05E-05
26 Broy./Diag. 0.40E+00 6.8 0.00001066 -4911.6574113761 3.69E-06
27 Broy./Diag. 0.40E+00 7.5 0.00000791 -4911.6574252911 -1.39E-05
28 Broy./Diag. 0.40E+00 6.9 0.00000668 -4911.6573880974 3.72E-05
29 Broy./Diag. 0.40E+00 7.5 0.00000389 -4911.6574187267 -3.06E-05
30 Broy./Diag. 0.40E+00 7.1 0.00000342 -4911.6574032240 1.55E-05
31 Broy./Diag. 0.40E+00 7.1 0.00000287 -4911.6573901172 1.31E-05
32 Broy./Diag. 0.40E+00 7.3 0.00000395 -4911.6573972956 -7.18E-06
33 Broy./Diag. 0.40E+00 7.1 0.00000407 -4911.6573992679 -1.97E-06
34 Broy./Diag. 0.40E+00 7.2 0.00000304 -4911.6573825458 1.67E-05
35 Broy./Diag. 0.40E+00 7.3 0.00000190 -4911.6574006168 -1.81E-05
36 Broy./Diag. 0.40E+00 7.1 0.00000126 -4911.6573942308 6.39E-06
37 Broy./Diag. 0.40E+00 7.2 0.00000110 -4911.6573930610 1.17E-06
38 Broy./Diag. 0.40E+00 7.1 0.00000188 -4911.6573985596 -5.50E-06
39 Broy./Diag. 0.40E+00 7.6 0.00000169 -4911.6574020248 -3.47E-06
40 Broy./Diag. 0.40E+00 7.1 0.00000106 -4911.6573969103 5.11E-06
41 Broy./Diag. 0.40E+00 7.1 0.00000075 -4911.6574031350 -6.22E-06
*** SCF run converged in 41 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008225100789
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.23549435620362
Hartree energy: 1781.25484488922098
Exchange-correlation energy: -779.82375351733299
Electronic entropic energy: -0.23364859635652
Fermi energy: 0.08871976238733
Total energy: -4911.65740313497463
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.657406966402959
MD| ***************************************************************************
MD| Step number 39
MD| Time [fs] 78.000000
MD| Conserved quantity [hartree] -0.491130206574E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 304.839605 344.203437
MD| Energy drift per atom [K] 0.361996464209E+02 0.230803237028E+00
MD| Potential energy [hartree] -0.491165740697E+04 -0.491166645639E+04
MD| Kinetic energy [hartree] 0.355341228836E+00 0.346923446418E+00
MD| Temperature [K] 946.900856 924.469444
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 930
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.01802647 -4911.6559241686 -4.91E+03
2 Broy./Diag. 0.40E+00 7.3 0.03876096 -4911.5857738696 7.02E-02
3 Broy./Diag. 0.40E+00 6.7 0.03883723 -4911.7857802120 -2.00E-01
4 Broy./Diag. 0.40E+00 7.3 0.01444686 -4911.5846556502 2.01E-01
5 Broy./Diag. 0.40E+00 7.3 0.00820552 -4911.6585739315 -7.39E-02
6 Broy./Diag. 0.40E+00 7.1 0.00693396 -4911.6682793872 -9.71E-03
7 Broy./Diag. 0.40E+00 7.0 0.00335902 -4911.6679849366 2.94E-04
8 Broy./Diag. 0.40E+00 7.3 0.00177075 -4911.6474276554 2.06E-02
9 Broy./Diag. 0.40E+00 7.2 0.00068525 -4911.6599720549 -1.25E-02
10 Broy./Diag. 0.40E+00 7.3 0.00033485 -4911.6600433968 -7.13E-05
11 Broy./Diag. 0.40E+00 8.5 0.00026958 -4911.6582710915 1.77E-03
12 Broy./Diag. 0.40E+00 7.7 0.00039385 -4911.6590713794 -8.00E-04
13 Broy./Diag. 0.40E+00 9.6 0.00039508 -4911.6585998730 4.72E-04
14 Broy./Diag. 0.40E+00 10.1 0.00024682 -4911.6587612812 -1.61E-04
15 Broy./Diag. 0.40E+00 13.5 0.00019772 -4911.6574670285 1.29E-03
16 Broy./Diag. 0.40E+00 7.5 0.00013920 -4911.6585522989 -1.09E-03
17 Broy./Diag. 0.40E+00 7.4 0.00007789 -4911.6584249467 1.27E-04
18 Broy./Diag. 0.40E+00 7.3 0.00005817 -4911.6580614500 3.63E-04
19 Broy./Diag. 0.40E+00 7.3 0.00008894 -4911.6581985909 -1.37E-04
20 Broy./Diag. 0.40E+00 6.9 0.00007541 -4911.6580645192 1.34E-04
21 Broy./Diag. 0.40E+00 7.0 0.00004365 -4911.6581634776 -9.90E-05
22 Broy./Diag. 0.40E+00 7.7 0.00004219 -4911.6579252278 2.38E-04
23 Broy./Diag. 0.40E+00 7.1 0.00002534 -4911.6580863219 -1.61E-04
24 Broy./Diag. 0.40E+00 7.1 0.00001555 -4911.6580567934 2.95E-05
25 Broy./Diag. 0.40E+00 7.3 0.00002322 -4911.6579807285 7.61E-05
26 Broy./Diag. 0.40E+00 6.9 0.00002322 -4911.6580314414 -5.07E-05
27 Broy./Diag. 0.40E+00 7.1 0.00001653 -4911.6579959612 3.55E-05
28 Broy./Diag. 0.40E+00 6.7 0.00001541 -4911.6580408003 -4.48E-05
29 Broy./Diag. 0.40E+00 7.5 0.00001337 -4911.6579708822 6.99E-05
30 Broy./Diag. 0.40E+00 7.5 0.00000559 -4911.6579963465 -2.55E-05
31 Broy./Diag. 0.40E+00 7.1 0.00000669 -4911.6580051169 -8.77E-06
32 Broy./Diag. 0.40E+00 6.8 0.00001058 -4911.6579857945 1.93E-05
33 Broy./Diag. 0.40E+00 6.8 0.00000750 -4911.6580031087 -1.73E-05
34 Broy./Diag. 0.40E+00 7.6 0.00000455 -4911.6579847581 1.84E-05
35 Broy./Diag. 0.40E+00 8.0 0.00000567 -4911.6580025482 -1.78E-05
36 Broy./Diag. 0.40E+00 7.1 0.00000324 -4911.6579882419 1.43E-05
37 Broy./Diag. 0.40E+00 10.5 0.00000232 -4911.6579877296 5.12E-07
38 Broy./Diag. 0.40E+00 7.2 0.00000370 -4911.6579930483 -5.32E-06
39 Broy./Diag. 0.40E+00 8.3 0.00000346 -4911.6579849200 8.13E-06
40 Broy./Diag. 0.40E+00 10.4 0.00000172 -4911.6579928783 -7.96E-06
41 Broy./Diag. 0.40E+00 7.1 0.00000222 -4911.6579863935 6.48E-06
42 Broy./Diag. 0.40E+00 7.1 0.00000151 -4911.6579914655 -5.07E-06
43 Broy./Diag. 0.40E+00 7.6 0.00000097 -4911.6579888387 2.63E-06
*** SCF run converged in 43 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999974 -0.0000000026
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008224555258
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.20856972978800
Hartree energy: 1781.26994000029617
Exchange-correlation energy: -779.81255126563303
Electronic entropic energy: -0.23360702122896
Fermi energy: 0.08868864666945
Total energy: -4911.65798883874140
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.657988100830153
MD| ***************************************************************************
MD| Step number 40
MD| Time [fs] 80.000000
MD| Conserved quantity [hartree] -0.491129553501E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 338.805303 344.068483
MD| Energy drift per atom [K] 0.497669993917E+02 0.146920814089E+01
MD| Potential energy [hartree] -0.491165798810E+04 -0.491166624468E+04
MD| Kinetic energy [hartree] 0.362453089100E+00 0.347311687485E+00
MD| Temperature [K] 965.852292 925.504015
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 930
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.8 0.01637155 -4911.6568133706 -4.91E+03
2 Broy./Diag. 0.40E+00 7.5 0.03716476 -4911.5899806048 6.68E-02
3 Broy./Diag. 0.40E+00 7.3 0.03503134 -4911.7961178767 -2.06E-01
4 Broy./Diag. 0.40E+00 7.3 0.01753267 -4911.5804647726 2.16E-01
5 Broy./Diag. 0.40E+00 7.1 0.01257372 -4911.6643925458 -8.39E-02
6 Broy./Diag. 0.40E+00 6.9 0.00743194 -4911.6583119783 6.08E-03
7 Broy./Diag. 0.40E+00 7.1 0.00303318 -4911.6710809357 -1.28E-02
8 Broy./Diag. 0.40E+00 7.4 0.00216419 -4911.6512030913 1.99E-02
9 Broy./Diag. 0.40E+00 7.1 0.00077103 -4911.6604517269 -9.25E-03
10 Broy./Diag. 0.40E+00 7.3 0.00043607 -4911.6612163211 -7.65E-04
11 Broy./Diag. 0.40E+00 7.2 0.00036682 -4911.6592110770 2.01E-03
12 Broy./Diag. 0.40E+00 7.5 0.00050737 -4911.6601444681 -9.33E-04
13 Broy./Diag. 0.40E+00 7.3 0.00040957 -4911.6590596360 1.08E-03
14 Broy./Diag. 0.40E+00 7.1 0.00020782 -4911.6597695365 -7.10E-04
15 Broy./Diag. 0.40E+00 7.2 0.00022839 -4911.6588725140 8.97E-04
16 Broy./Diag. 0.40E+00 8.0 0.00015369 -4911.6593664154 -4.94E-04
17 Broy./Diag. 0.40E+00 6.9 0.00008738 -4911.6592346346 1.32E-04
18 Broy./Diag. 0.40E+00 6.9 0.00009306 -4911.6589625915 2.72E-04
19 Broy./Diag. 0.40E+00 7.1 0.00011911 -4911.6591613551 -1.99E-04
20 Broy./Diag. 0.40E+00 7.7 0.00007969 -4911.6588144379 3.47E-04
21 Broy./Diag. 0.40E+00 7.1 0.00004778 -4911.6590020893 -1.88E-04
22 Broy./Diag. 0.40E+00 6.8 0.00005078 -4911.6588814245 1.21E-04
23 Broy./Diag. 0.40E+00 6.9 0.00002866 -4911.6589351469 -5.37E-05
24 Broy./Diag. 0.40E+00 7.0 0.00002701 -4911.6588913770 4.38E-05
25 Broy./Diag. 0.40E+00 7.2 0.00003607 -4911.6588197254 7.17E-05
26 Broy./Diag. 0.40E+00 7.2 0.00002673 -4911.6589281175 -1.08E-04
27 Broy./Diag. 0.40E+00 7.2 0.00001123 -4911.6588532190 7.49E-05
28 Broy./Diag. 0.40E+00 6.7 0.00001832 -4911.6588651753 -1.20E-05
29 Broy./Diag. 0.40E+00 7.1 0.00001405 -4911.6588424789 2.27E-05
30 Broy./Diag. 0.40E+00 7.6 0.00000718 -4911.6588646258 -2.21E-05
31 Broy./Diag. 0.40E+00 7.4 0.00001116 -4911.6588657903 -1.16E-06
32 Broy./Diag. 0.40E+00 7.2 0.00001070 -4911.6588271653 3.86E-05
33 Broy./Diag. 0.40E+00 6.9 0.00000512 -4911.6588580064 -3.08E-05
34 Broy./Diag. 0.40E+00 7.1 0.00000548 -4911.6588508823 7.12E-06
35 Broy./Diag. 0.40E+00 7.1 0.00000526 -4911.6588533266 -2.44E-06
36 Broy./Diag. 0.40E+00 7.3 0.00000267 -4911.6588419065 1.14E-05
37 Broy./Diag. 0.40E+00 7.2 0.00000427 -4911.6588432965 -1.39E-06
38 Broy./Diag. 0.40E+00 6.8 0.00000381 -4911.6588572841 -1.40E-05
39 Broy./Diag. 0.40E+00 7.9 0.00000221 -4911.6588421496 1.51E-05
40 Broy./Diag. 0.40E+00 7.1 0.00000226 -4911.6588445091 -2.36E-06
41 Broy./Diag. 0.40E+00 7.1 0.00000233 -4911.6588434533 1.06E-06
42 Broy./Diag. 0.40E+00 6.8 0.00000125 -4911.6588478245 -4.37E-06
43 Broy./Diag. 0.40E+00 7.1 0.00000166 -4911.6588450889 2.74E-06
44 Broy./Diag. 0.40E+00 7.1 0.00000162 -4911.6588394028 5.69E-06
45 Broy./Diag. 0.40E+00 7.1 0.00000090 -4911.6588457801 -6.38E-06
*** SCF run converged in 45 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008224708059
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.18348088903258
Hartree energy: 1781.28369920586147
Exchange-correlation energy: -779.80211993379748
Electronic entropic energy: -0.23356567460308
Fermi energy: 0.08865955570210
Total energy: -4911.65884578007535
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.658841638814010
MD| ***************************************************************************
MD| Step number 41
MD| Time [fs] 82.000000
MD| Conserved quantity [hartree] -0.491129786406E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 340.682500 343.985898
MD| Energy drift per atom [K] 0.449284830478E+02 0.252919045570E+01
MD| Potential energy [hartree] -0.491165884164E+04 -0.491166606412E+04
MD| Kinetic energy [hartree] 0.360977578538E+00 0.347645001901E+00
MD| Temperature [K] 961.920403 926.392220
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 930
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.01789635 -4911.6580091185 -4.91E+03
2 Broy./Diag. 0.40E+00 7.3 0.04009271 -4911.5761779577 8.18E-02
3 Broy./Diag. 0.40E+00 7.0 0.03729731 -4911.8305448903 -2.54E-01
4 Broy./Diag. 0.40E+00 6.3 0.02627189 -4911.5614196914 2.69E-01
5 Broy./Diag. 0.40E+00 7.6 0.01390279 -4911.6710023112 -1.10E-01
6 Broy./Diag. 0.40E+00 6.9 0.00561421 -4911.6588368520 1.22E-02
7 Broy./Diag. 0.40E+00 7.0 0.00285076 -4911.6684350076 -9.60E-03
8 Broy./Diag. 0.40E+00 6.9 0.00199996 -4911.6555361143 1.29E-02
9 Broy./Diag. 0.40E+00 6.8 0.00061643 -4911.6610997006 -5.56E-03
10 Broy./Diag. 0.40E+00 7.4 0.00033615 -4911.6623651533 -1.27E-03
11 Broy./Diag. 0.40E+00 7.3 0.00033508 -4911.6603206236 2.04E-03
12 Broy./Diag. 0.40E+00 7.1 0.00036891 -4911.6611204888 -8.00E-04
13 Broy./Diag. 0.40E+00 7.3 0.00029928 -4911.6600028480 1.12E-03
14 Broy./Diag. 0.40E+00 6.5 0.00011727 -4911.6607681593 -7.65E-04
15 Broy./Diag. 0.40E+00 7.3 0.00013881 -4911.6602826617 4.85E-04
16 Broy./Diag. 0.40E+00 7.0 0.00012387 -4911.6602817491 9.13E-07
17 Broy./Diag. 0.40E+00 7.5 0.00007430 -4911.6602003663 8.14E-05
18 Broy./Diag. 0.40E+00 7.6 0.00005510 -4911.6601376443 6.27E-05
19 Broy./Diag. 0.40E+00 7.5 0.00006905 -4911.6601424051 -4.76E-06
20 Broy./Diag. 0.40E+00 7.0 0.00005768 -4911.6599178541 2.25E-04
21 Broy./Diag. 0.40E+00 6.9 0.00003286 -4911.6601088946 -1.91E-04
22 Broy./Diag. 0.40E+00 7.1 0.00001845 -4911.6599788819 1.30E-04
23 Broy./Diag. 0.40E+00 7.1 0.00001921 -4911.6599433117 3.56E-05
24 Broy./Diag. 0.40E+00 7.3 0.00001661 -4911.6599430844 2.27E-07
25 Broy./Diag. 0.40E+00 7.4 0.00001028 -4911.6599575977 -1.45E-05
26 Broy./Diag. 0.40E+00 7.1 0.00000653 -4911.6599412889 1.63E-05
27 Broy./Diag. 0.40E+00 6.9 0.00000587 -4911.6599149970 2.63E-05
28 Broy./Diag. 0.40E+00 7.2 0.00000654 -4911.6599420821 -2.71E-05
29 Broy./Diag. 0.40E+00 7.4 0.00000582 -4911.6599097717 3.23E-05
30 Broy./Diag. 0.40E+00 7.5 0.00000425 -4911.6599238107 -1.40E-05
31 Broy./Diag. 0.40E+00 6.8 0.00000384 -4911.6599295064 -5.70E-06
32 Broy./Diag. 0.40E+00 7.0 0.00000194 -4911.6599250602 4.45E-06
33 Broy./Diag. 0.40E+00 7.2 0.00000222 -4911.6599204934 4.57E-06
34 Broy./Diag. 0.40E+00 6.9 0.00000334 -4911.6599342424 -1.37E-05
35 Broy./Diag. 0.40E+00 7.3 0.00000248 -4911.6599186472 1.56E-05
36 Broy./Diag. 0.40E+00 7.3 0.00000177 -4911.6599274399 -8.79E-06
37 Broy./Diag. 0.40E+00 7.9 0.00000148 -4911.6599300850 -2.65E-06
38 Broy./Diag. 0.40E+00 7.0 0.00000097 -4911.6599303938 -3.09E-07
*** SCF run converged in 38 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008225029593
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.15602140729879
Hartree energy: 1781.29847032117232
Exchange-correlation energy: -779.79056235089399
Electronic entropic energy: -0.23351948846985
Fermi energy: 0.08862724785057
Total energy: -4911.65993039381010
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.659937035577968
MD| ***************************************************************************
MD| Step number 42
MD| Time [fs] 84.000000
MD| Conserved quantity [hartree] -0.491130500466E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 280.278517 342.469056
MD| Energy drift per atom [K] 0.300941373971E+02 0.318549871621E+01
MD| Potential energy [hartree] -0.491165993704E+04 -0.491166591824E+04
MD| Kinetic energy [hartree] 0.354932375023E+00 0.347818510784E+00
MD| Temperature [K] 945.811357 926.854580
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 930
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.02438477 -4911.6589016787 -4.91E+03
2 Broy./Diag. 0.40E+00 7.8 0.04421773 -4911.5756229302 8.33E-02
3 Broy./Diag. 0.40E+00 6.9 0.03986761 -4911.8442627448 -2.69E-01
4 Broy./Diag. 0.40E+00 7.1 0.02742958 -4911.5599860702 2.84E-01
5 Broy./Diag. 0.40E+00 7.3 0.01464987 -4911.6757129880 -1.16E-01
6 Broy./Diag. 0.40E+00 7.1 0.00560771 -4911.6585287795 1.72E-02
7 Broy./Diag. 0.40E+00 7.1 0.00245502 -4911.6669699630 -8.44E-03
8 Broy./Diag. 0.40E+00 6.8 0.00174061 -4911.6593870850 7.58E-03
9 Broy./Diag. 0.40E+00 7.3 0.00056728 -4911.6617964235 -2.41E-03
10 Broy./Diag. 0.40E+00 7.1 0.00034495 -4911.6629947125 -1.20E-03
11 Broy./Diag. 0.40E+00 7.1 0.00034477 -4911.6612277442 1.77E-03
12 Broy./Diag. 0.40E+00 7.7 0.00035839 -4911.6620589347 -8.31E-04
13 Broy./Diag. 0.40E+00 7.2 0.00027308 -4911.6608516328 1.21E-03
14 Broy./Diag. 0.40E+00 7.0 0.00010135 -4911.6615794428 -7.28E-04
15 Broy./Diag. 0.40E+00 8.0 0.00011688 -4911.6614105641 1.69E-04
16 Broy./Diag. 0.40E+00 7.1 0.00011462 -4911.6611392583 2.71E-04
17 Broy./Diag. 0.40E+00 7.1 0.00006913 -4911.6611273678 1.19E-05
18 Broy./Diag. 0.40E+00 6.9 0.00008339 -4911.6610710879 5.63E-05
19 Broy./Diag. 0.40E+00 7.5 0.00009493 -4911.6612206015 -1.50E-04
20 Broy./Diag. 0.40E+00 7.2 0.00005687 -4911.6608287195 3.92E-04
21 Broy./Diag. 0.40E+00 7.1 0.00002225 -4911.6609737449 -1.45E-04
22 Broy./Diag. 0.40E+00 7.3 0.00003147 -4911.6610008680 -2.71E-05
23 Broy./Diag. 0.40E+00 7.3 0.00002708 -4911.6609224445 7.84E-05
24 Broy./Diag. 0.40E+00 7.1 0.00002359 -4911.6608866237 3.58E-05
25 Broy./Diag. 0.40E+00 7.4 0.00003083 -4911.6608575172 2.91E-05
26 Broy./Diag. 0.40E+00 7.1 0.00002229 -4911.6609727479 -1.15E-04
27 Broy./Diag. 0.40E+00 6.9 0.00001011 -4911.6608831140 8.96E-05
28 Broy./Diag. 0.40E+00 7.1 0.00001125 -4911.6608619005 2.12E-05
29 Broy./Diag. 0.40E+00 7.0 0.00001087 -4911.6608880761 -2.62E-05
30 Broy./Diag. 0.40E+00 6.9 0.00000693 -4911.6608948425 -6.77E-06
31 Broy./Diag. 0.40E+00 7.3 0.00000989 -4911.6608898422 5.00E-06
32 Broy./Diag. 0.40E+00 7.6 0.00000888 -4911.6608501744 3.97E-05
33 Broy./Diag. 0.40E+00 7.1 0.00000380 -4911.6608841990 -3.40E-05
34 Broy./Diag. 0.40E+00 7.3 0.00000325 -4911.6608854185 -1.22E-06
35 Broy./Diag. 0.40E+00 7.3 0.00000396 -4911.6608742964 1.11E-05
36 Broy./Diag. 0.40E+00 6.7 0.00000268 -4911.6608706061 3.69E-06
37 Broy./Diag. 0.40E+00 6.8 0.00000347 -4911.6608719171 -1.31E-06
38 Broy./Diag. 0.40E+00 7.0 0.00000330 -4911.6608836495 -1.17E-05
39 Broy./Diag. 0.40E+00 7.1 0.00000174 -4911.6608697550 1.39E-05
40 Broy./Diag. 0.40E+00 7.2 0.00000129 -4911.6608695934 1.62E-07
41 Broy./Diag. 0.40E+00 7.1 0.00000149 -4911.6608733116 -3.72E-06
42 Broy./Diag. 0.40E+00 7.5 0.00000099 -4911.6608737235 -4.12E-07
*** SCF run converged in 42 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008226716971
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.13160443209199
Hartree energy: 1781.31121095212575
Exchange-correlation energy: -779.77984256675745
Electronic entropic energy: -0.23350630209094
Fermi energy: 0.08859298034592
Total energy: -4911.66087372351376
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.660869103059667
MD| ***************************************************************************
MD| Step number 43
MD| Time [fs] 86.000000
MD| Conserved quantity [hartree] -0.491129768947E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 309.642110 341.705639
MD| Energy drift per atom [K] 0.452911840880E+02 0.416470070160E+01
MD| Potential energy [hartree] -0.491166086910E+04 -0.491166580082E+04
MD| Kinetic energy [hartree] 0.363179631081E+00 0.348175746140E+00
MD| Temperature [K] 967.788356 927.806529
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 930
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.02733943 -4911.6592880327 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.04481716 -4911.5886110851 7.07E-02
3 Broy./Diag. 0.40E+00 7.1 0.05299803 -4911.8239681758 -2.35E-01
4 Broy./Diag. 0.40E+00 7.4 0.03372190 -4911.5546140287 2.69E-01
5 Broy./Diag. 0.40E+00 6.9 0.01495155 -4911.6784897384 -1.24E-01
6 Broy./Diag. 0.40E+00 7.1 0.00502971 -4911.6586729601 1.98E-02
7 Broy./Diag. 0.40E+00 7.0 0.00245885 -4911.6644750364 -5.80E-03
8 Broy./Diag. 0.40E+00 7.1 0.00177352 -4911.6620646880 2.41E-03
9 Broy./Diag. 0.40E+00 7.0 0.00065470 -4911.6624838112 -4.19E-04
10 Broy./Diag. 0.40E+00 7.6 0.00045049 -4911.6626366495 -1.53E-04
11 Broy./Diag. 0.40E+00 7.0 0.00040482 -4911.6613440647 1.29E-03
12 Broy./Diag. 0.40E+00 7.1 0.00033984 -4911.6625314301 -1.19E-03
13 Broy./Diag. 0.40E+00 7.1 0.00022987 -4911.6612237175 1.31E-03
14 Broy./Diag. 0.40E+00 7.7 0.00008935 -4911.6617678869 -5.44E-04
15 Broy./Diag. 0.40E+00 7.1 0.00011177 -4911.6618985745 -1.31E-04
16 Broy./Diag. 0.40E+00 7.3 0.00011872 -4911.6615835327 3.15E-04
17 Broy./Diag. 0.40E+00 6.9 0.00007505 -4911.6615123534 7.12E-05
18 Broy./Diag. 0.40E+00 7.7 0.00008963 -4911.6615188515 -6.50E-06
19 Broy./Diag. 0.40E+00 6.8 0.00009022 -4911.6617885880 -2.70E-04
20 Broy./Diag. 0.40E+00 6.9 0.00004758 -4911.6613826366 4.06E-04
21 Broy./Diag. 0.40E+00 7.1 0.00002350 -4911.6614434269 -6.08E-05
22 Broy./Diag. 0.40E+00 7.5 0.00003376 -4911.6615325302 -8.91E-05
23 Broy./Diag. 0.40E+00 6.8 0.00002799 -4911.6614802541 5.23E-05
24 Broy./Diag. 0.40E+00 7.7 0.00002899 -4911.6614311829 4.91E-05
25 Broy./Diag. 0.40E+00 7.1 0.00003114 -4911.6613619341 6.92E-05
26 Broy./Diag. 0.40E+00 7.3 0.00001904 -4911.6614985976 -1.37E-04
27 Broy./Diag. 0.40E+00 7.1 0.00001094 -4911.6614409201 5.77E-05
28 Broy./Diag. 0.40E+00 7.0 0.00001181 -4911.6613957171 4.52E-05
29 Broy./Diag. 0.40E+00 6.9 0.00001089 -4911.6614122203 -1.65E-05
30 Broy./Diag. 0.40E+00 7.7 0.00000897 -4911.6614238190 -1.16E-05
31 Broy./Diag. 0.40E+00 7.2 0.00001023 -4911.6614347561 -1.09E-05
32 Broy./Diag. 0.40E+00 7.0 0.00000737 -4911.6613861218 4.86E-05
33 Broy./Diag. 0.40E+00 7.0 0.00000394 -4911.6614062779 -2.02E-05
34 Broy./Diag. 0.40E+00 7.6 0.00000353 -4911.6614159335 -9.66E-06
35 Broy./Diag. 0.40E+00 7.0 0.00000386 -4911.6614073758 8.56E-06
36 Broy./Diag. 0.40E+00 7.1 0.00000331 -4911.6614012958 6.08E-06
37 Broy./Diag. 0.40E+00 7.0 0.00000383 -4911.6613958168 5.48E-06
38 Broy./Diag. 0.40E+00 8.0 0.00000293 -4911.6614117131 -1.59E-05
39 Broy./Diag. 0.40E+00 7.1 0.00000158 -4911.6614013383 1.04E-05
40 Broy./Diag. 0.40E+00 7.5 0.00000135 -4911.6613970273 4.31E-06
41 Broy./Diag. 0.40E+00 7.1 0.00000156 -4911.6613992454 -2.22E-06
42 Broy./Diag. 0.40E+00 7.2 0.00000120 -4911.6614002178 -9.72E-07
43 Broy./Diag. 0.40E+00 7.5 0.00000144 -4911.6614007881 -5.70E-07
44 Broy./Diag. 0.40E+00 7.2 0.00000121 -4911.6613940765 6.71E-06
45 Broy./Diag. 0.40E+00 7.3 0.00000063 -4911.6613977682 -3.69E-06
*** SCF run converged in 45 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008228425322
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.10688647071856
Hartree energy: 1781.32414379688794
Exchange-correlation energy: -779.76853420570455
Electronic entropic energy: -0.23355361168661
Fermi energy: 0.08855424053672
Total energy: -4911.66139776821547
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.661393173617398
MD| ***************************************************************************
MD| Step number 44
MD| Time [fs] 88.000000
MD| Conserved quantity [hartree] -0.491128778565E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 331.786512 341.480204
MD| Energy drift per atom [K] 0.658660223702E+02 0.556700346679E+01
MD| Potential energy [hartree] -0.491166139317E+04 -0.491166570064E+04
MD| Kinetic energy [hartree] 0.373607522100E+00 0.348753741048E+00
MD| Temperature [K] 995.576234 929.346749
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 930
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.02715918 -4911.6594936430 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.04477085 -4911.5838266647 7.57E-02
3 Broy./Diag. 0.40E+00 7.8 0.04759539 -4911.8051283369 -2.21E-01
4 Broy./Diag. 0.40E+00 6.9 0.03217778 -4911.5609471250 2.44E-01
5 Broy./Diag. 0.40E+00 7.1 0.01564202 -4911.6798831059 -1.19E-01
6 Broy./Diag. 0.40E+00 7.1 0.00570645 -4911.6565244237 2.34E-02
7 Broy./Diag. 0.40E+00 7.2 0.00263069 -4911.6651828136 -8.66E-03
8 Broy./Diag. 0.40E+00 7.2 0.00181258 -4911.6610835919 4.10E-03
9 Broy./Diag. 0.40E+00 7.3 0.00072329 -4911.6626419025 -1.56E-03
10 Broy./Diag. 0.40E+00 7.2 0.00047075 -4911.6625525953 8.93E-05
11 Broy./Diag. 0.40E+00 7.1 0.00043361 -4911.6612040488 1.35E-03
12 Broy./Diag. 0.40E+00 7.3 0.00036166 -4911.6625498218 -1.35E-03
13 Broy./Diag. 0.40E+00 7.0 0.00023300 -4911.6613579504 1.19E-03
14 Broy./Diag. 0.40E+00 7.3 0.00009894 -4911.6617927168 -4.35E-04
15 Broy./Diag. 0.40E+00 7.3 0.00012262 -4911.6619699259 -1.77E-04
16 Broy./Diag. 0.40E+00 7.1 0.00011794 -4911.6618108442 1.59E-04
17 Broy./Diag. 0.40E+00 6.9 0.00009026 -4911.6617135042 9.73E-05
18 Broy./Diag. 0.40E+00 6.8 0.00009718 -4911.6616252707 8.82E-05
19 Broy./Diag. 0.40E+00 7.5 0.00009118 -4911.6619963178 -3.71E-04
20 Broy./Diag. 0.40E+00 6.6 0.00004476 -4911.6616863709 3.10E-04
21 Broy./Diag. 0.40E+00 7.0 0.00003078 -4911.6616624725 2.39E-05
22 Broy./Diag. 0.40E+00 6.7 0.00003951 -4911.6617461983 -8.37E-05
23 Broy./Diag. 0.40E+00 7.1 0.00002551 -4911.6617569629 -1.08E-05
24 Broy./Diag. 0.40E+00 6.9 0.00003606 -4911.6617330272 2.39E-05
25 Broy./Diag. 0.40E+00 7.3 0.00003103 -4911.6615946645 1.38E-04
26 Broy./Diag. 0.40E+00 7.1 0.00001674 -4911.6617194564 -1.25E-04
27 Broy./Diag. 0.40E+00 7.1 0.00000980 -4911.6617192589 1.98E-07
28 Broy./Diag. 0.40E+00 6.8 0.00001374 -4911.6616760812 4.32E-05
29 Broy./Diag. 0.40E+00 7.3 0.00000941 -4911.6616664820 9.60E-06
30 Broy./Diag. 0.40E+00 7.8 0.00001166 -4911.6616724715 -5.99E-06
31 Broy./Diag. 0.40E+00 7.0 0.00001073 -4911.6617118467 -3.94E-05
32 Broy./Diag. 0.40E+00 7.1 0.00000627 -4911.6616619452 4.99E-05
33 Broy./Diag. 0.40E+00 7.5 0.00000351 -4911.6616612808 6.64E-07
34 Broy./Diag. 0.40E+00 7.2 0.00000517 -4911.6616726317 -1.14E-05
35 Broy./Diag. 0.40E+00 7.1 0.00000413 -4911.6616748391 -2.21E-06
36 Broy./Diag. 0.40E+00 7.4 0.00000439 -4911.6616673815 7.46E-06
37 Broy./Diag. 0.40E+00 6.5 0.00000473 -4911.6616503334 1.70E-05
38 Broy./Diag. 0.40E+00 7.4 0.00000298 -4911.6616707861 -2.05E-05
39 Broy./Diag. 0.40E+00 8.7 0.00000172 -4911.6616661337 4.65E-06
40 Broy./Diag. 0.40E+00 6.9 0.00000207 -4911.6616593616 6.77E-06
41 Broy./Diag. 0.40E+00 10.3 0.00000189 -4911.6616569275 2.43E-06
42 Broy./Diag. 0.40E+00 10.3 0.00000186 -4911.6616586688 -1.74E-06
43 Broy./Diag. 0.40E+00 10.8 0.00000210 -4911.6616641056 -5.44E-06
44 Broy./Diag. 0.40E+00 9.4 0.00000139 -4911.6616539248 1.02E-05
45 Broy./Diag. 0.40E+00 7.1 0.00000083 -4911.6616552351 -1.31E-06
*** SCF run converged in 45 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008229142197
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.07853986127247
Hartree energy: 1781.33926247689988
Exchange-correlation energy: -779.75545985812619
Electronic entropic energy: -0.23365751143440
Fermi energy: 0.08850757020586
Total energy: -4911.66165523513155
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.661651358597737
MD| ***************************************************************************
MD| Step number 45
MD| Time [fs] 90.000000
MD| Conserved quantity [hartree] -0.491128597487E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 343.013275 341.514272
MD| Energy drift per atom [K] 0.696278619407E+02 0.699057809955E+01
MD| Potential energy [hartree] -0.491166165136E+04 -0.491166561066E+04
MD| Kinetic energy [hartree] 0.375676490873E+00 0.349352024378E+00
MD| Temperature [K] 1001.089550 930.941034
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 930
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.02732737 -4911.6594445020 -4.91E+03
2 Broy./Diag. 0.40E+00 7.0 0.04237106 -4911.5742196868 8.52E-02
3 Broy./Diag. 0.40E+00 7.1 0.03820351 -4911.7808514982 -2.07E-01
4 Broy./Diag. 0.40E+00 7.1 0.02614045 -4911.5772539326 2.04E-01
5 Broy./Diag. 0.40E+00 7.0 0.01546205 -4911.6756317699 -9.84E-02
6 Broy./Diag. 0.40E+00 6.8 0.00692828 -4911.6530386579 2.26E-02
7 Broy./Diag. 0.40E+00 7.1 0.00275131 -4911.6671038902 -1.41E-02
8 Broy./Diag. 0.40E+00 7.1 0.00182314 -4911.6580375980 9.07E-03
9 Broy./Diag. 0.40E+00 7.5 0.00083794 -4911.6619126664 -3.88E-03
10 Broy./Diag. 0.40E+00 7.3 0.00048129 -4911.6618889533 2.37E-05
11 Broy./Diag. 0.40E+00 6.8 0.00043659 -4911.6606546491 1.23E-03
12 Broy./Diag. 0.40E+00 7.0 0.00039478 -4911.6618973134 -1.24E-03
13 Broy./Diag. 0.40E+00 7.2 0.00024319 -4911.6608199287 1.08E-03
14 Broy./Diag. 0.40E+00 7.5 0.00010746 -4911.6613748665 -5.55E-04
15 Broy./Diag. 0.40E+00 7.3 0.00012550 -4911.6614629743 -8.81E-05
16 Broy./Diag. 0.40E+00 7.6 0.00012135 -4911.6614966514 -3.37E-05
17 Broy./Diag. 0.40E+00 7.7 0.00008889 -4911.6614344295 6.22E-05
18 Broy./Diag. 0.40E+00 8.4 0.00009086 -4911.6613530030 8.14E-05
19 Broy./Diag. 0.40E+00 9.6 0.00008576 -4911.6617196789 -3.67E-04
20 Broy./Diag. 0.40E+00 7.2 0.00004454 -4911.6614960388 2.24E-04
21 Broy./Diag. 0.40E+00 10.6 0.00003119 -4911.6615146568 -1.86E-05
22 Broy./Diag. 0.40E+00 7.7 0.00003864 -4911.6615708208 -5.62E-05
23 Broy./Diag. 0.40E+00 7.1 0.00002365 -4911.6616206147 -4.98E-05
24 Broy./Diag. 0.40E+00 6.9 0.00003309 -4911.6616014574 1.92E-05
25 Broy./Diag. 0.40E+00 7.1 0.00002691 -4911.6614773273 1.24E-04
26 Broy./Diag. 0.40E+00 7.0 0.00001469 -4911.6615901424 -1.13E-04
27 Broy./Diag. 0.40E+00 7.9 0.00000851 -4911.6615930564 -2.91E-06
28 Broy./Diag. 0.40E+00 7.1 0.00001308 -4911.6615696982 2.34E-05
29 Broy./Diag. 0.40E+00 7.5 0.00000898 -4911.6615539414 1.58E-05
30 Broy./Diag. 0.40E+00 7.3 0.00000993 -4911.6615650887 -1.11E-05
31 Broy./Diag. 0.40E+00 6.8 0.00000935 -4911.6616001506 -3.51E-05
32 Broy./Diag. 0.40E+00 8.1 0.00000530 -4911.6615583069 4.18E-05
33 Broy./Diag. 0.40E+00 7.9 0.00000309 -4911.6615577363 5.71E-07
34 Broy./Diag. 0.40E+00 7.8 0.00000461 -4911.6615660725 -8.34E-06
35 Broy./Diag. 0.40E+00 7.1 0.00000382 -4911.6615721184 -6.05E-06
36 Broy./Diag. 0.40E+00 7.4 0.00000338 -4911.6615650529 7.07E-06
37 Broy./Diag. 0.40E+00 6.9 0.00000390 -4911.6615518003 1.33E-05
38 Broy./Diag. 0.40E+00 7.3 0.00000250 -4911.6615691305 -1.73E-05
39 Broy./Diag. 0.40E+00 6.5 0.00000149 -4911.6615657857 3.34E-06
40 Broy./Diag. 0.40E+00 7.1 0.00000178 -4911.6615611599 4.63E-06
41 Broy./Diag. 0.40E+00 6.9 0.00000173 -4911.6615577095 3.45E-06
42 Broy./Diag. 0.40E+00 7.1 0.00000139 -4911.6615603743 -2.66E-06
43 Broy./Diag. 0.40E+00 6.6 0.00000169 -4911.6615647979 -4.42E-06
44 Broy./Diag. 0.40E+00 7.9 0.00000114 -4911.6615567511 8.05E-06
45 Broy./Diag. 0.40E+00 7.3 0.00000069 -4911.6615578965 -1.15E-06
*** SCF run converged in 45 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000019
Total charge density g-space grids: -0.0000000019
Overlap energy of the core charge distribution: 0.00008229516142
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.04511111961801
Hartree energy: 1781.35771153109454
Exchange-correlation energy: -779.74022480620522
Electronic entropic energy: -0.23381553628826
Fermi energy: 0.08844713698363
Total energy: -4911.66155789649929
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.661555992199283
MD| ***************************************************************************
MD| Step number 46
MD| Time [fs] 92.000000
MD| Conserved quantity [hartree] -0.491128022600E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 340.599012 341.494375
MD| Energy drift per atom [K] 0.815709328534E+02 0.861189015941E+01
MD| Potential energy [hartree] -0.491166155599E+04 -0.491166552251E+04
MD| Kinetic energy [hartree] 0.381329992506E+00 0.350047197598E+00
MD| Temperature [K] 1016.154803 932.793507
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 930
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.02632607 -4911.6592162551 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.04031082 -4911.5700723631 8.91E-02
3 Broy./Diag. 0.40E+00 6.7 0.03908656 -4911.7864023992 -2.16E-01
4 Broy./Diag. 0.40E+00 7.4 0.02828558 -4911.5638648125 2.23E-01
5 Broy./Diag. 0.40E+00 7.1 0.01488079 -4911.6732765307 -1.09E-01
6 Broy./Diag. 0.40E+00 7.7 0.00624834 -4911.6551691668 1.81E-02
7 Broy./Diag. 0.40E+00 7.5 0.00210507 -4911.6649886962 -9.82E-03
8 Broy./Diag. 0.40E+00 7.0 0.00152851 -4911.6581362454 6.85E-03
9 Broy./Diag. 0.40E+00 6.9 0.00077936 -4911.6613292603 -3.19E-03
10 Broy./Diag. 0.40E+00 7.3 0.00043131 -4911.6613040324 2.52E-05
11 Broy./Diag. 0.40E+00 7.2 0.00037260 -4911.6601131319 1.19E-03
12 Broy./Diag. 0.40E+00 7.5 0.00033224 -4911.6612816376 -1.17E-03
13 Broy./Diag. 0.40E+00 7.3 0.00020938 -4911.6604050542 8.77E-04
14 Broy./Diag. 0.40E+00 7.3 0.00007323 -4911.6608855047 -4.80E-04
15 Broy./Diag. 0.40E+00 7.1 0.00006743 -4911.6610711159 -1.86E-04
16 Broy./Diag. 0.40E+00 7.1 0.00008609 -4911.6609951046 7.60E-05
17 Broy./Diag. 0.40E+00 7.3 0.00006125 -4911.6610532828 -5.82E-05
18 Broy./Diag. 0.40E+00 7.5 0.00004425 -4911.6611371446 -8.39E-05
19 Broy./Diag. 0.40E+00 7.2 0.00005060 -4911.6612936332 -1.56E-04
20 Broy./Diag. 0.40E+00 7.3 0.00003548 -4911.6611289966 1.65E-04
21 Broy./Diag. 0.40E+00 7.5 0.00001594 -4911.6612443961 -1.15E-04
22 Broy./Diag. 0.40E+00 7.1 0.00000904 -4911.6612944947 -5.01E-05
23 Broy./Diag. 0.40E+00 7.0 0.00001066 -4911.6612538440 4.07E-05
24 Broy./Diag. 0.40E+00 7.2 0.00001071 -4911.6612724047 -1.86E-05
25 Broy./Diag. 0.40E+00 6.8 0.00000770 -4911.6612961844 -2.38E-05
26 Broy./Diag. 0.40E+00 7.2 0.00000616 -4911.6612970554 -8.71E-07
27 Broy./Diag. 0.40E+00 6.8 0.00000412 -4911.6612678107 2.92E-05
28 Broy./Diag. 0.40E+00 7.5 0.00000356 -4911.6612894569 -2.16E-05
29 Broy./Diag. 0.40E+00 7.5 0.00000212 -4911.6612763576 1.31E-05
30 Broy./Diag. 0.40E+00 7.3 0.00000171 -4911.6612731663 3.19E-06
31 Broy./Diag. 0.40E+00 6.6 0.00000214 -4911.6612785038 -5.34E-06
32 Broy./Diag. 0.40E+00 7.0 0.00000126 -4911.6612772569 1.25E-06
33 Broy./Diag. 0.40E+00 7.2 0.00000131 -4911.6612691761 8.08E-06
34 Broy./Diag. 0.40E+00 6.6 0.00000120 -4911.6612744535 -5.28E-06
35 Broy./Diag. 0.40E+00 7.3 0.00000084 -4911.6612691818 5.27E-06
*** SCF run converged in 35 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008229356035
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.01017497113662
Hartree energy: 1781.37736716850350
Exchange-correlation energy: -779.72448654411824
Electronic entropic energy: -0.23398456499064
Fermi energy: 0.08838455879210
Total energy: -4911.66126918182727
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.661264857474634
MD| ***************************************************************************
MD| Step number 47
MD| Time [fs] 94.000000
MD| Conserved quantity [hartree] -0.491129313101E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 259.862642 339.757530
MD| Energy drift per atom [K] 0.547612195100E+02 0.959379078389E+01
MD| Potential energy [hartree] -0.491166126486E+04 -0.491166543192E+04
MD| Kinetic energy [hartree] 0.368133843224E+00 0.350432019845E+00
MD| Temperature [K] 980.990166 933.818968
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 930
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.02457630 -4911.6594455624 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.03864493 -4911.5879667051 7.15E-02
3 Broy./Diag. 0.40E+00 7.2 0.03639005 -4911.7716953441 -1.84E-01
4 Broy./Diag. 0.40E+00 7.1 0.02517932 -4911.5766253340 1.95E-01
5 Broy./Diag. 0.40E+00 7.2 0.01426680 -4911.6753312785 -9.87E-02
6 Broy./Diag. 0.40E+00 7.4 0.00648475 -4911.6550108104 2.03E-02
7 Broy./Diag. 0.40E+00 7.1 0.00186398 -4911.6647620748 -9.75E-03
8 Broy./Diag. 0.40E+00 7.5 0.00131767 -4911.6594366843 5.33E-03
9 Broy./Diag. 0.40E+00 7.0 0.00073811 -4911.6620468068 -2.61E-03
10 Broy./Diag. 0.40E+00 7.2 0.00043828 -4911.6614517133 5.95E-04
11 Broy./Diag. 0.40E+00 6.8 0.00031867 -4911.6606474450 8.04E-04
12 Broy./Diag. 0.40E+00 7.1 0.00030227 -4911.6617705366 -1.12E-03
13 Broy./Diag. 0.40E+00 7.3 0.00018374 -4911.6609021946 8.68E-04
14 Broy./Diag. 0.40E+00 7.2 0.00005727 -4911.6612060023 -3.04E-04
15 Broy./Diag. 0.40E+00 6.8 0.00005352 -4911.6613281390 -1.22E-04
16 Broy./Diag. 0.40E+00 7.3 0.00006285 -4911.6612645459 6.36E-05
17 Broy./Diag. 0.40E+00 7.2 0.00004754 -4911.6612571422 7.40E-06
18 Broy./Diag. 0.40E+00 6.9 0.00002963 -4911.6613297352 -7.26E-05
19 Broy./Diag. 0.40E+00 6.9 0.00003712 -4911.6614186322 -8.89E-05
20 Broy./Diag. 0.40E+00 8.0 0.00002945 -4911.6612817357 1.37E-04
21 Broy./Diag. 0.40E+00 7.4 0.00001258 -4911.6613772990 -9.56E-05
22 Broy./Diag. 0.40E+00 7.4 0.00000715 -4911.6613968997 -1.96E-05
23 Broy./Diag. 0.40E+00 7.4 0.00000528 -4911.6613656233 3.13E-05
24 Broy./Diag. 0.40E+00 7.1 0.00000496 -4911.6613857234 -2.01E-05
25 Broy./Diag. 0.40E+00 6.8 0.00000655 -4911.6614004051 -1.47E-05
26 Broy./Diag. 0.40E+00 7.1 0.00000477 -4911.6613705802 2.98E-05
27 Broy./Diag. 0.40E+00 6.8 0.00000500 -4911.6613886321 -1.81E-05
28 Broy./Diag. 0.40E+00 8.2 0.00000345 -4911.6613830644 5.57E-06
29 Broy./Diag. 0.40E+00 7.3 0.00000162 -4911.6613853810 -2.32E-06
30 Broy./Diag. 0.40E+00 7.5 0.00000091 -4911.6613779997 7.38E-06
*** SCF run converged in 30 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008227802982
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.98274924941688
Hartree energy: 1781.39228751834435
Exchange-correlation energy: -779.71195837996083
Electronic entropic energy: -0.23411620396930
Fermi energy: 0.08833897684276
Total energy: -4911.66137799965963
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.661373104062477
MD| ***************************************************************************
MD| Step number 48
MD| Time [fs] 96.000000
MD| Conserved quantity [hartree] -0.491130062464E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 223.411146 337.333647
MD| Energy drift per atom [K] 0.391934724166E+02 0.102104508179E+02
MD| Potential energy [hartree] -0.491166137310E+04 -0.491166534737E+04
MD| Kinetic energy [hartree] 0.360748462398E+00 0.350646945732E+00
MD| Temperature [K] 961.309862 934.391695
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 930
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.02313111 -4911.6599354826 -4.91E+03
2 Broy./Diag. 0.40E+00 7.5 0.03103675 -4911.6239340733 3.60E-02
3 Broy./Diag. 0.40E+00 6.8 0.04046629 -4911.7171773208 -9.32E-02
4 Broy./Diag. 0.40E+00 7.0 0.02811536 -4911.6023301338 1.15E-01
5 Broy./Diag. 0.40E+00 7.1 0.01379360 -4911.6788407817 -7.65E-02
6 Broy./Diag. 0.40E+00 7.0 0.00587980 -4911.6526129642 2.62E-02
7 Broy./Diag. 0.40E+00 7.0 0.00213645 -4911.6658439152 -1.32E-02
8 Broy./Diag. 0.40E+00 7.3 0.00107041 -4911.6607778249 5.07E-03
9 Broy./Diag. 0.40E+00 7.2 0.00061584 -4911.6629337562 -2.16E-03
10 Broy./Diag. 0.40E+00 7.2 0.00047851 -4911.6616362513 1.30E-03
11 Broy./Diag. 0.40E+00 6.7 0.00027639 -4911.6619308027 -2.95E-04
12 Broy./Diag. 0.40E+00 7.4 0.00025371 -4911.6626307223 -7.00E-04
13 Broy./Diag. 0.40E+00 7.1 0.00013442 -4911.6616767703 9.54E-04
14 Broy./Diag. 0.40E+00 8.1 0.00004692 -4911.6620145877 -3.38E-04
15 Broy./Diag. 0.40E+00 7.6 0.00003375 -4911.6619887131 2.59E-05
16 Broy./Diag. 0.40E+00 7.0 0.00002791 -4911.6618984852 9.02E-05
17 Broy./Diag. 0.40E+00 7.2 0.00001794 -4911.6619244164 -2.59E-05
18 Broy./Diag. 0.40E+00 7.4 0.00001921 -4911.6619875088 -6.31E-05
19 Broy./Diag. 0.40E+00 7.3 0.00002497 -4911.6618553413 1.32E-04
20 Broy./Diag. 0.40E+00 6.8 0.00001845 -4911.6619497652 -9.44E-05
21 Broy./Diag. 0.40E+00 7.0 0.00000846 -4911.6619254352 2.43E-05
22 Broy./Diag. 0.40E+00 7.0 0.00000452 -4911.6619002237 2.52E-05
23 Broy./Diag. 0.40E+00 7.0 0.00000384 -4911.6619062324 -6.01E-06
24 Broy./Diag. 0.40E+00 7.2 0.00000463 -4911.6619158647 -9.63E-06
25 Broy./Diag. 0.40E+00 7.2 0.00000563 -4911.6618880499 2.78E-05
26 Broy./Diag. 0.40E+00 7.0 0.00000399 -4911.6619073456 -1.93E-05
27 Broy./Diag. 0.40E+00 7.5 0.00000243 -4911.6619011508 6.19E-06
28 Broy./Diag. 0.40E+00 7.1 0.00000136 -4911.6618961237 5.03E-06
29 Broy./Diag. 0.40E+00 7.1 0.00000114 -4911.6618968788 -7.55E-07
30 Broy./Diag. 0.40E+00 7.0 0.00000125 -4911.6618990620 -2.18E-06
31 Broy./Diag. 0.40E+00 6.8 0.00000140 -4911.6618912872 7.77E-06
32 Broy./Diag. 0.40E+00 6.9 0.00000127 -4911.6618963647 -5.08E-06
33 Broy./Diag. 0.40E+00 6.7 0.00000093 -4911.6618942034 2.16E-06
*** SCF run converged in 33 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008225600905
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.96622719631796
Hartree energy: 1781.40007766975555
Exchange-correlation energy: -779.70366404283300
Electronic entropic energy: -0.23419476949899
Fermi energy: 0.08831579812952
Total energy: -4911.66189420342198
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.661894870512697
MD| ***************************************************************************
MD| Step number 49
MD| Time [fs] 98.000000
MD| Conserved quantity [hartree] -0.491128711242E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 243.204729 335.412648
MD| Energy drift per atom [K] 0.672646417760E+02 0.113748220619E+02
MD| Potential energy [hartree] -0.491166189487E+04 -0.491166527691E+04
MD| Kinetic energy [hartree] 0.374782452742E+00 0.351139507099E+00
MD| Temperature [K] 998.707148 935.704255
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 930
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.02262902 -4911.6597561771 -4.91E+03
2 Broy./Diag. 0.40E+00 7.3 0.02624526 -4911.6452899624 1.45E-02
3 Broy./Diag. 0.40E+00 7.1 0.03929148 -4911.7007448948 -5.55E-02
4 Broy./Diag. 0.40E+00 6.9 0.02826472 -4911.6037300391 9.70E-02
5 Broy./Diag. 0.40E+00 7.1 0.01359323 -4911.6803108946 -7.66E-02
6 Broy./Diag. 0.40E+00 7.1 0.00631192 -4911.6520309934 2.83E-02
7 Broy./Diag. 0.40E+00 7.1 0.00199648 -4911.6648972459 -1.29E-02
8 Broy./Diag. 0.40E+00 6.9 0.00095767 -4911.6622028225 2.69E-03
9 Broy./Diag. 0.40E+00 7.5 0.00042602 -4911.6634520245 -1.25E-03
10 Broy./Diag. 0.40E+00 7.1 0.00037102 -4911.6615261566 1.93E-03
11 Broy./Diag. 0.40E+00 7.1 0.00021040 -4911.6625137021 -9.88E-04
12 Broy./Diag. 0.40E+00 7.0 0.00021681 -4911.6629390339 -4.25E-04
13 Broy./Diag. 0.40E+00 7.5 0.00012705 -4911.6619256426 1.01E-03
14 Broy./Diag. 0.40E+00 7.7 0.00005705 -4911.6622228633 -2.97E-04
15 Broy./Diag. 0.40E+00 6.9 0.00002476 -4911.6621036256 1.19E-04
16 Broy./Diag. 0.40E+00 6.6 0.00002080 -4911.6620313115 7.23E-05
17 Broy./Diag. 0.40E+00 7.2 0.00002266 -4911.6620013925 2.99E-05
18 Broy./Diag. 0.40E+00 7.4 0.00002360 -4911.6619754465 2.59E-05
19 Broy./Diag. 0.40E+00 7.3 0.00002645 -4911.6619217857 5.37E-05
20 Broy./Diag. 0.40E+00 6.9 0.00001558 -4911.6619436808 -2.19E-05
21 Broy./Diag. 0.40E+00 6.8 0.00000733 -4911.6618898843 5.38E-05
22 Broy./Diag. 0.40E+00 7.3 0.00000335 -4911.6618986301 -8.75E-06
23 Broy./Diag. 0.40E+00 7.0 0.00000360 -4911.6618718162 2.68E-05
24 Broy./Diag. 0.40E+00 7.0 0.00000493 -4911.6618717273 8.89E-08
25 Broy./Diag. 0.40E+00 7.1 0.00000581 -4911.6618593543 1.24E-05
26 Broy./Diag. 0.40E+00 7.4 0.00000425 -4911.6618627217 -3.37E-06
27 Broy./Diag. 0.40E+00 7.0 0.00000191 -4911.6618487255 1.40E-05
28 Broy./Diag. 0.40E+00 7.0 0.00000168 -4911.6618556178 -6.89E-06
29 Broy./Diag. 0.40E+00 6.4 0.00000115 -4911.6618484382 7.18E-06
30 Broy./Diag. 0.40E+00 7.0 0.00000107 -4911.6618506183 -2.18E-06
31 Broy./Diag. 0.40E+00 6.6 0.00000165 -4911.6618504626 1.56E-07
32 Broy./Diag. 0.40E+00 7.1 0.00000143 -4911.6618512069 -7.44E-07
33 Broy./Diag. 0.40E+00 7.2 0.00000076 -4911.6618485734 2.63E-06
*** SCF run converged in 33 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000019
Total charge density g-space grids: -0.0000000019
Overlap energy of the core charge distribution: 0.00008224708947
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.95809450167599
Hartree energy: 1781.40294909759837
Exchange-correlation energy: -779.69830390706306
Electronic entropic energy: -0.23424802170997
Fermi energy: 0.08831348373805
Total energy: -4911.66184857335247
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.661856399659882
MD| ***************************************************************************
MD| Step number 50
MD| Time [fs] 100.000000
MD| Conserved quantity [hartree] -0.491129091866E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 241.606988 333.536535
MD| Energy drift per atom [K] 0.593573139064E+02 0.123344718988E+02
MD| Potential energy [hartree] -0.491166185640E+04 -0.491166520850E+04
MD| Kinetic energy [hartree] 0.370937742712E+00 0.351535471812E+00
MD| Temperature [K] 988.461900 936.759408
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 930
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.02407648 -4911.6594905970 -4.91E+03
2 Broy./Diag. 0.40E+00 7.5 0.02113500 -4911.6625752260 -3.08E-03
3 Broy./Diag. 0.40E+00 7.1 0.02398185 -4911.6824759034 -1.99E-02
4 Broy./Diag. 0.40E+00 8.2 0.01928976 -4911.6242933531 5.82E-02
5 Broy./Diag. 0.40E+00 7.3 0.01281279 -4911.6783523230 -5.41E-02
6 Broy./Diag. 0.40E+00 7.1 0.00765504 -4911.6501179087 2.82E-02
7 Broy./Diag. 0.40E+00 7.3 0.00216167 -4911.6659024638 -1.58E-02
8 Broy./Diag. 0.40E+00 7.1 0.00082439 -4911.6619681982 3.93E-03
9 Broy./Diag. 0.40E+00 7.3 0.00033482 -4911.6634916813 -1.52E-03
10 Broy./Diag. 0.40E+00 7.0 0.00023549 -4911.6616883072 1.80E-03
11 Broy./Diag. 0.40E+00 7.5 0.00010802 -4911.6626739912 -9.86E-04
12 Broy./Diag. 0.40E+00 7.3 0.00012624 -4911.6626938922 -1.99E-05
13 Broy./Diag. 0.40E+00 7.4 0.00012195 -4911.6618848700 8.09E-04
14 Broy./Diag. 0.40E+00 7.9 0.00009718 -4911.6621049440 -2.20E-04
15 Broy./Diag. 0.40E+00 7.3 0.00005248 -4911.6619430636 1.62E-04
16 Broy./Diag. 0.40E+00 6.9 0.00002851 -4911.6618727649 7.03E-05
17 Broy./Diag. 0.40E+00 7.3 0.00002259 -4911.6617067680 1.66E-04
18 Broy./Diag. 0.40E+00 7.1 0.00001721 -4911.6616921916 1.46E-05
19 Broy./Diag. 0.40E+00 7.2 0.00002087 -4911.6616103470 8.18E-05
20 Broy./Diag. 0.40E+00 7.7 0.00001792 -4911.6615977524 1.26E-05
21 Broy./Diag. 0.40E+00 7.1 0.00001379 -4911.6615681873 2.96E-05
22 Broy./Diag. 0.40E+00 7.1 0.00000602 -4911.6615678636 3.24E-07
23 Broy./Diag. 0.40E+00 7.2 0.00000409 -4911.6615289253 3.89E-05
24 Broy./Diag. 0.40E+00 7.0 0.00000318 -4911.6615379431 -9.02E-06
25 Broy./Diag. 0.40E+00 7.3 0.00000376 -4911.6615221051 1.58E-05
26 Broy./Diag. 0.40E+00 7.1 0.00000444 -4911.6615196016 2.50E-06
27 Broy./Diag. 0.40E+00 6.6 0.00000292 -4911.6615143551 5.25E-06
28 Broy./Diag. 0.40E+00 6.9 0.00000207 -4911.6615198877 -5.53E-06
29 Broy./Diag. 0.40E+00 8.3 0.00000128 -4911.6615065381 1.33E-05
30 Broy./Diag. 0.40E+00 6.9 0.00000096 -4911.6615160227 -9.48E-06
*** SCF run converged in 30 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999974 -0.0000000026
Total charge density on r-space grids: -0.0000000019
Total charge density g-space grids: -0.0000000019
Overlap energy of the core charge distribution: 0.00008224094147
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.95814075992894
Hartree energy: 1781.40084266349072
Exchange-correlation energy: -779.69587273403238
Electronic entropic energy: -0.23428644564269
Fermi energy: 0.08833247661653
Total energy: -4911.66151602271202
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.661526320141093
MD| ***************************************************************************
MD| Step number 51
MD| Time [fs] 102.000000
MD| Conserved quantity [hartree] -0.491128730098E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 225.977140 331.427528
MD| Energy drift per atom [K] 0.668729119027E+02 0.134038530754E+02
MD| Potential energy [hartree] -0.491166152632E+04 -0.491166513630E+04
MD| Kinetic energy [hartree] 0.374225340873E+00 0.351980371205E+00
MD| Temperature [K] 997.222576 937.944960
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 930
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.6 0.02617037 -4911.6589777022 -4.91E+03
2 Broy./Diag. 0.40E+00 7.5 0.02296627 -4911.6971677105 -3.82E-02
3 Broy./Diag. 0.40E+00 7.3 0.02158765 -4911.6168674224 8.03E-02
4 Broy./Diag. 0.40E+00 7.1 0.01278787 -4911.6791478520 -6.23E-02
5 Broy./Diag. 0.40E+00 7.7 0.00448069 -4911.6617652128 1.74E-02
6 Broy./Diag. 0.40E+00 7.0 0.00341201 -4911.6610304885 7.35E-04
7 Broy./Diag. 0.40E+00 7.7 0.00392465 -4911.6595021658 1.53E-03
8 Broy./Diag. 0.40E+00 7.2 0.00245677 -4911.6691022747 -9.60E-03
9 Broy./Diag. 0.40E+00 7.2 0.00022420 -4911.6622232043 6.88E-03
10 Broy./Diag. 0.40E+00 7.5 0.00015645 -4911.6617114523 5.12E-04
11 Broy./Diag. 0.40E+00 7.1 0.00011751 -4911.6617871941 -7.57E-05
12 Broy./Diag. 0.40E+00 6.6 0.00010075 -4911.6622825408 -4.95E-04
13 Broy./Diag. 0.40E+00 7.4 0.00005714 -4911.6612926270 9.90E-04
14 Broy./Diag. 0.40E+00 7.1 0.00005701 -4911.6614600724 -1.67E-04
15 Broy./Diag. 0.40E+00 7.7 0.00008545 -4911.6613487418 1.11E-04
16 Broy./Diag. 0.40E+00 6.6 0.00007471 -4911.6612418703 1.07E-04
17 Broy./Diag. 0.40E+00 6.8 0.00002517 -4911.6610290055 2.13E-04
18 Broy./Diag. 0.40E+00 7.3 0.00001484 -4911.6611573273 -1.28E-04
19 Broy./Diag. 0.40E+00 7.0 0.00001101 -4911.6609098791 2.47E-04
20 Broy./Diag. 0.40E+00 7.3 0.00000968 -4911.6609681603 -5.83E-05
21 Broy./Diag. 0.40E+00 7.0 0.00001315 -4911.6609513267 1.68E-05
22 Broy./Diag. 0.40E+00 6.6 0.00001120 -4911.6609394260 1.19E-05
23 Broy./Diag. 0.40E+00 6.9 0.00000652 -4911.6609097823 2.96E-05
24 Broy./Diag. 0.40E+00 7.6 0.00000396 -4911.6609324054 -2.26E-05
25 Broy./Diag. 0.40E+00 7.1 0.00000199 -4911.6609005520 3.19E-05
26 Broy./Diag. 0.40E+00 6.9 0.00000206 -4911.6609078606 -7.31E-06
27 Broy./Diag. 0.40E+00 7.0 0.00000277 -4911.6609066387 1.22E-06
28 Broy./Diag. 0.40E+00 8.9 0.00000413 -4911.6609101370 -3.50E-06
29 Broy./Diag. 0.40E+00 7.2 0.00000262 -4911.6608989437 1.12E-05
30 Broy./Diag. 0.40E+00 10.0 0.00000108 -4911.6609060340 -7.09E-06
31 Broy./Diag. 0.40E+00 9.1 0.00000074 -4911.6609048595 1.17E-06
*** SCF run converged in 31 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008222822786
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.96074190477475
Hartree energy: 1781.39712583560549
Exchange-correlation energy: -779.69410654595708
Electronic entropic energy: -0.23432578974596
Fermi energy: 0.08836372403997
Total energy: -4911.66090485952282
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.660917595087085
MD| ***************************************************************************
MD| Step number 52
MD| Time [fs] 104.000000
MD| Conserved quantity [hartree] -0.491127423326E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 238.036103 329.631539
MD| Energy drift per atom [K] 0.940206428401E+02 0.149541759555E+02
MD| Potential energy [hartree] -0.491166091760E+04 -0.491166505517E+04
MD| Kinetic energy [hartree] 0.386684337151E+00 0.352647755165E+00
MD| Temperature [K] 1030.422873 939.723382
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 930
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.5 0.02690326 -4911.6583183903 -4.91E+03
2 Broy./Diag. 0.40E+00 7.3 0.02475466 -4911.7032558805 -4.49E-02
3 Broy./Diag. 0.40E+00 6.8 0.02850572 -4911.6043582644 9.89E-02
4 Broy./Diag. 0.40E+00 7.4 0.01580793 -4911.6759357189 -7.16E-02
5 Broy./Diag. 0.40E+00 6.8 0.00914398 -4911.6615274011 1.44E-02
6 Broy./Diag. 0.40E+00 7.3 0.00776636 -4911.6636839719 -2.16E-03
7 Broy./Diag. 0.40E+00 7.3 0.00377207 -4911.6512828554 1.24E-02
8 Broy./Diag. 0.40E+00 7.5 0.00116776 -4911.6685303508 -1.72E-02
9 Broy./Diag. 0.40E+00 7.4 0.00033346 -4911.6617145307 6.82E-03
10 Broy./Diag. 0.40E+00 7.1 0.00027801 -4911.6604825494 1.23E-03
11 Broy./Diag. 0.40E+00 7.2 0.00018163 -4911.6609504027 -4.68E-04
12 Broy./Diag. 0.40E+00 7.1 0.00021333 -4911.6611674956 -2.17E-04
13 Broy./Diag. 0.40E+00 7.0 0.00015703 -4911.6610516674 1.16E-04
14 Broy./Diag. 0.40E+00 7.4 0.00008151 -4911.6605297786 5.22E-04
15 Broy./Diag. 0.40E+00 7.2 0.00004682 -4911.6607729169 -2.43E-04
16 Broy./Diag. 0.40E+00 7.3 0.00003367 -4911.6605669979 2.06E-04
17 Broy./Diag. 0.40E+00 7.3 0.00002344 -4911.6604333278 1.34E-04
18 Broy./Diag. 0.40E+00 7.3 0.00002480 -4911.6603899948 4.33E-05
19 Broy./Diag. 0.40E+00 8.4 0.00001806 -4911.6604097596 -1.98E-05
20 Broy./Diag. 0.40E+00 7.2 0.00002150 -4911.6603020741 1.08E-04
21 Broy./Diag. 0.40E+00 8.7 0.00001862 -4911.6602374829 6.46E-05
22 Broy./Diag. 0.40E+00 9.1 0.00000974 -4911.6603008555 -6.34E-05
23 Broy./Diag. 0.40E+00 8.1 0.00000520 -4911.6602406384 6.02E-05
24 Broy./Diag. 0.40E+00 10.1 0.00000333 -4911.6602312817 9.36E-06
25 Broy./Diag. 0.40E+00 7.3 0.00000344 -4911.6602381914 -6.91E-06
26 Broy./Diag. 0.40E+00 6.8 0.00000282 -4911.6602252015 1.30E-05
27 Broy./Diag. 0.40E+00 7.0 0.00000338 -4911.6602074180 1.78E-05
28 Broy./Diag. 0.40E+00 7.3 0.00000301 -4911.6602267805 -1.94E-05
29 Broy./Diag. 0.40E+00 7.6 0.00000223 -4911.6602155453 1.12E-05
30 Broy./Diag. 0.40E+00 7.8 0.00000092 -4911.6602121296 3.42E-06
*** SCF run converged in 30 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008221290685
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.96253954443728
Hartree energy: 1781.39392480212678
Exchange-correlation energy: -779.69198006813235
Electronic entropic energy: -0.23435613581626
Fermi energy: 0.08839912038494
Total energy: -4911.66021212962460
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.660227378099989
MD| ***************************************************************************
MD| Step number 53
MD| Time [fs] 106.000000
MD| Conserved quantity [hartree] -0.491126649184E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 239.055728 327.922561
MD| Energy drift per atom [K] 0.110103169655E+03 0.167494399875E+02
MD| Potential energy [hartree] -0.491166022738E+04 -0.491166496408E+04
MD| Kinetic energy [hartree] 0.393735539850E+00 0.353422996386E+00
MD| Temperature [K] 1049.212671 941.789217
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 930
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.02085508 -4911.6582117005 -4.91E+03
2 Broy./Diag. 0.40E+00 7.2 0.02035554 -4911.7052095072 -4.70E-02
3 Broy./Diag. 0.40E+00 6.9 0.02538633 -4911.6000818206 1.05E-01
4 Broy./Diag. 0.40E+00 7.5 0.01480941 -4911.6753642260 -7.53E-02
5 Broy./Diag. 0.40E+00 7.0 0.00638281 -4911.6649816234 1.04E-02
6 Broy./Diag. 0.40E+00 6.8 0.00622998 -4911.6558331046 9.15E-03
7 Broy./Diag. 0.40E+00 7.2 0.00396072 -4911.6533449106 2.49E-03
8 Broy./Diag. 0.40E+00 7.0 0.00152807 -4911.6688353929 -1.55E-02
9 Broy./Diag. 0.40E+00 7.0 0.00039397 -4911.6606658654 8.17E-03
10 Broy./Diag. 0.40E+00 6.9 0.00036070 -4911.6607391201 -7.33E-05
11 Broy./Diag. 0.40E+00 6.9 0.00020196 -4911.6606311238 1.08E-04
12 Broy./Diag. 0.40E+00 7.3 0.00021579 -4911.6607272843 -9.62E-05
13 Broy./Diag. 0.40E+00 7.0 0.00018312 -4911.6606727637 5.45E-05
14 Broy./Diag. 0.40E+00 7.3 0.00012092 -4911.6602651659 4.08E-04
15 Broy./Diag. 0.40E+00 7.9 0.00006898 -4911.6606547213 -3.90E-04
16 Broy./Diag. 0.40E+00 7.4 0.00004835 -4911.6602726926 3.82E-04
17 Broy./Diag. 0.40E+00 7.2 0.00005022 -4911.6602990997 -2.64E-05
18 Broy./Diag. 0.40E+00 6.7 0.00004019 -4911.6601360492 1.63E-04
19 Broy./Diag. 0.40E+00 7.0 0.00005881 -4911.6601373539 -1.30E-06
20 Broy./Diag. 0.40E+00 7.0 0.00004385 -4911.6602471084 -1.10E-04
21 Broy./Diag. 0.40E+00 7.4 0.00002198 -4911.6600507203 1.96E-04
22 Broy./Diag. 0.40E+00 7.3 0.00001547 -4911.6600946715 -4.40E-05
23 Broy./Diag. 0.40E+00 7.5 0.00001320 -4911.6600317203 6.30E-05
24 Broy./Diag. 0.40E+00 7.1 0.00001037 -4911.6600748390 -4.31E-05
25 Broy./Diag. 0.40E+00 7.0 0.00001199 -4911.6600418478 3.30E-05
26 Broy./Diag. 0.40E+00 7.0 0.00001204 -4911.6600038328 3.80E-05
27 Broy./Diag. 0.40E+00 6.9 0.00000740 -4911.6600552562 -5.14E-05
28 Broy./Diag. 0.40E+00 7.1 0.00000357 -4911.6600312705 2.40E-05
29 Broy./Diag. 0.40E+00 7.3 0.00000406 -4911.6600296860 1.58E-06
30 Broy./Diag. 0.40E+00 7.4 0.00000318 -4911.6600101302 1.96E-05
31 Broy./Diag. 0.40E+00 7.4 0.00000336 -4911.6600207284 -1.06E-05
32 Broy./Diag. 0.40E+00 6.8 0.00000357 -4911.6600293649 -8.64E-06
33 Broy./Diag. 0.40E+00 7.2 0.00000230 -4911.6600119185 1.74E-05
34 Broy./Diag. 0.40E+00 7.1 0.00000104 -4911.6600163484 -4.43E-06
35 Broy./Diag. 0.40E+00 7.1 0.00000121 -4911.6600163318 1.66E-08
36 Broy./Diag. 0.40E+00 6.9 0.00000107 -4911.6600207587 -4.43E-06
37 Broy./Diag. 0.40E+00 7.3 0.00000107 -4911.6600146464 6.11E-06
38 Broy./Diag. 0.40E+00 7.7 0.00000125 -4911.6600115307 3.12E-06
39 Broy./Diag. 0.40E+00 7.3 0.00000101 -4911.6600171004 -5.57E-06
40 Broy./Diag. 0.40E+00 7.9 0.00000042 -4911.6600147465 2.35E-06
*** SCF run converged in 40 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000019
Total charge density g-space grids: -0.0000000019
Overlap energy of the core charge distribution: 0.00008218646785
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.95978265803069
Hartree energy: 1781.39345005621453
Exchange-correlation energy: -779.68856981172939
Electronic entropic energy: -0.23433733086027
Fermi energy: 0.08843176751041
Total energy: -4911.66001474652603
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.660011585719076
MD| ***************************************************************************
MD| Step number 54
MD| Time [fs] 108.000000
MD| Conserved quantity [hartree] -0.491126356970E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 295.484753 327.321861
MD| Energy drift per atom [K] 0.116173799311E+03 0.185906318269E+02
MD| Potential energy [hartree] -0.491166001159E+04 -0.491166487236E+04
MD| Kinetic energy [hartree] 0.396441881066E+00 0.354219642399E+00
MD| Temperature [K] 1056.424434 943.912092
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 930
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.0 0.01275354 -4911.6592838170 -4.91E+03
2 Broy./Diag. 0.40E+00 6.9 0.01668168 -4911.6890728102 -2.98E-02
3 Broy./Diag. 0.40E+00 7.3 0.02148803 -4911.6432000639 4.59E-02
4 Broy./Diag. 0.40E+00 7.1 0.01239415 -4911.6540064574 -1.08E-02
5 Broy./Diag. 0.40E+00 7.5 0.00476737 -4911.6722110376 -1.82E-02
6 Broy./Diag. 0.40E+00 7.5 0.00248979 -4911.6464629610 2.57E-02
7 Broy./Diag. 0.40E+00 7.0 0.00188952 -4911.6653846361 -1.89E-02
8 Broy./Diag. 0.40E+00 6.9 0.00149897 -4911.6616472808 3.74E-03
9 Broy./Diag. 0.40E+00 7.5 0.00061735 -4911.6634040741 -1.76E-03
10 Broy./Diag. 0.40E+00 7.3 0.00027314 -4911.6613228760 2.08E-03
11 Broy./Diag. 0.40E+00 7.5 0.00020229 -4911.6617535453 -4.31E-04
12 Broy./Diag. 0.40E+00 7.0 0.00016309 -4911.6624168307 -6.63E-04
13 Broy./Diag. 0.40E+00 7.2 0.00009864 -4911.6613056397 1.11E-03
14 Broy./Diag. 0.40E+00 6.8 0.00015431 -4911.6616308719 -3.25E-04
15 Broy./Diag. 0.40E+00 7.3 0.00017702 -4911.6612460209 3.85E-04
16 Broy./Diag. 0.40E+00 7.0 0.00008781 -4911.6614980364 -2.52E-04
17 Broy./Diag. 0.40E+00 7.4 0.00007173 -4911.6612278208 2.70E-04
18 Broy./Diag. 0.40E+00 6.9 0.00006399 -4911.6609106428 3.17E-04
19 Broy./Diag. 0.40E+00 6.9 0.00004068 -4911.6611856330 -2.75E-04
20 Broy./Diag. 0.40E+00 6.9 0.00005043 -4911.6609920920 1.94E-04
21 Broy./Diag. 0.40E+00 6.8 0.00005535 -4911.6610312929 -3.92E-05
22 Broy./Diag. 0.40E+00 7.4 0.00003474 -4911.6608713082 1.60E-04
23 Broy./Diag. 0.40E+00 7.1 0.00002300 -4911.6609067233 -3.54E-05
24 Broy./Diag. 0.40E+00 6.9 0.00001616 -4911.6609768320 -7.01E-05
25 Broy./Diag. 0.40E+00 7.2 0.00001042 -4911.6608874836 8.93E-05
26 Broy./Diag. 0.40E+00 7.0 0.00001100 -4911.6609077219 -2.02E-05
27 Broy./Diag. 0.40E+00 7.1 0.00001575 -4911.6608812829 2.64E-05
28 Broy./Diag. 0.40E+00 7.3 0.00001137 -4911.6609290922 -4.78E-05
29 Broy./Diag. 0.40E+00 7.1 0.00000763 -4911.6608938652 3.52E-05
30 Broy./Diag. 0.40E+00 6.9 0.00000737 -4911.6608581340 3.57E-05
31 Broy./Diag. 0.40E+00 7.4 0.00000475 -4911.6608857262 -2.76E-05
32 Broy./Diag. 0.40E+00 7.3 0.00000508 -4911.6608723919 1.33E-05
33 Broy./Diag. 0.40E+00 8.7 0.00000642 -4911.6608820905 -9.70E-06
34 Broy./Diag. 0.40E+00 7.3 0.00000511 -4911.6608533434 2.87E-05
35 Broy./Diag. 0.40E+00 7.0 0.00000273 -4911.6608639086 -1.06E-05
36 Broy./Diag. 0.40E+00 6.4 0.00000257 -4911.6608735043 -9.60E-06
37 Broy./Diag. 0.40E+00 6.9 0.00000173 -4911.6608606229 1.29E-05
38 Broy./Diag. 0.40E+00 7.1 0.00000175 -4911.6608611960 -5.73E-07
39 Broy./Diag. 0.40E+00 7.1 0.00000257 -4911.6608551339 6.06E-06
40 Broy./Diag. 0.40E+00 6.9 0.00000247 -4911.6608649755 -9.84E-06
41 Broy./Diag. 0.40E+00 7.5 0.00000129 -4911.6608585725 6.40E-06
42 Broy./Diag. 0.40E+00 7.2 0.00000132 -4911.6608519660 6.61E-06
43 Broy./Diag. 0.40E+00 7.2 0.00000097 -4911.6608570216 -5.06E-06
*** SCF run converged in 43 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008214280415
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.95725283466345
Hartree energy: 1781.39257128433064
Exchange-correlation energy: -779.68608548579402
Electronic entropic energy: -0.23425527526312
Fermi energy: 0.08846746282585
Total energy: -4911.66085702160126
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.660850776025654
MD| ***************************************************************************
MD| Step number 55
MD| Time [fs] 110.000000
MD| Conserved quantity [hartree] -0.491127688445E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 316.189834 327.119460
MD| Energy drift per atom [K] 0.885128932564E+02 0.198619456710E+02
MD| Potential energy [hartree] -0.491166085078E+04 -0.491166479924E+04
MD| Kinetic energy [hartree] 0.383966330154E+00 0.354760491267E+00
MD| Temperature [K] 1023.180023 945.353327
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 930
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.01254499 -4911.6608835406 -4.91E+03
2 Broy./Diag. 0.40E+00 7.6 0.01834098 -4911.6981208414 -3.72E-02
3 Broy./Diag. 0.40E+00 6.9 0.02413630 -4911.6319897160 6.61E-02
4 Broy./Diag. 0.40E+00 7.2 0.01812927 -4911.6785058607 -4.65E-02
5 Broy./Diag. 0.40E+00 7.1 0.01048516 -4911.6589669949 1.95E-02
6 Broy./Diag. 0.40E+00 7.4 0.00504396 -4911.6733999897 -1.44E-02
7 Broy./Diag. 0.40E+00 6.9 0.00193218 -4911.6580267314 1.54E-02
8 Broy./Diag. 0.40E+00 7.2 0.00134844 -4911.6714148046 -1.34E-02
9 Broy./Diag. 0.40E+00 7.5 0.00046711 -4911.6643843966 7.03E-03
10 Broy./Diag. 0.40E+00 7.0 0.00028937 -4911.6634672413 9.17E-04
11 Broy./Diag. 0.40E+00 7.1 0.00029835 -4911.6638328158 -3.66E-04
12 Broy./Diag. 0.40E+00 7.1 0.00032680 -4911.6637317546 1.01E-04
13 Broy./Diag. 0.40E+00 7.2 0.00021612 -4911.6641087591 -3.77E-04
14 Broy./Diag. 0.40E+00 7.6 0.00010627 -4911.6630154260 1.09E-03
15 Broy./Diag. 0.40E+00 7.1 0.00012924 -4911.6633651095 -3.50E-04
16 Broy./Diag. 0.40E+00 7.3 0.00009414 -4911.6629026376 4.62E-04
17 Broy./Diag. 0.40E+00 7.2 0.00007481 -4911.6627859925 1.17E-04
18 Broy./Diag. 0.40E+00 7.5 0.00009569 -4911.6625876664 1.98E-04
19 Broy./Diag. 0.40E+00 7.1 0.00008529 -4911.6624678977 1.20E-04
20 Broy./Diag. 0.40E+00 6.8 0.00004118 -4911.6627006614 -2.33E-04
21 Broy./Diag. 0.40E+00 7.2 0.00003016 -4911.6624098200 2.91E-04
22 Broy./Diag. 0.40E+00 6.6 0.00002804 -4911.6624567177 -4.69E-05
23 Broy./Diag. 0.40E+00 7.2 0.00001636 -4911.6624009112 5.58E-05
24 Broy./Diag. 0.40E+00 7.0 0.00002367 -4911.6624402495 -3.93E-05
25 Broy./Diag. 0.40E+00 7.0 0.00002024 -4911.6624519208 -1.17E-05
26 Broy./Diag. 0.40E+00 7.0 0.00001001 -4911.6623818323 7.01E-05
27 Broy./Diag. 0.40E+00 6.9 0.00000717 -4911.6624360294 -5.42E-05
28 Broy./Diag. 0.40E+00 7.0 0.00000690 -4911.6624148874 2.11E-05
29 Broy./Diag. 0.40E+00 7.2 0.00000502 -4911.6624195311 -4.64E-06
30 Broy./Diag. 0.40E+00 6.6 0.00000561 -4911.6624022213 1.73E-05
31 Broy./Diag. 0.40E+00 7.1 0.00000602 -4911.6624003240 1.90E-06
32 Broy./Diag. 0.40E+00 7.2 0.00000336 -4911.6624196274 -1.93E-05
33 Broy./Diag. 0.40E+00 7.6 0.00000208 -4911.6624043558 1.53E-05
34 Broy./Diag. 0.40E+00 7.3 0.00000222 -4911.6624071427 -2.79E-06
35 Broy./Diag. 0.40E+00 6.8 0.00000173 -4911.6624030847 4.06E-06
36 Broy./Diag. 0.40E+00 7.4 0.00000188 -4911.6624086085 -5.52E-06
37 Broy./Diag. 0.40E+00 6.9 0.00000228 -4911.6624079290 6.80E-07
38 Broy./Diag. 0.40E+00 6.7 0.00000150 -4911.6623997819 8.15E-06
39 Broy./Diag. 0.40E+00 7.7 0.00000096 -4911.6624046485 -4.87E-06
*** SCF run converged in 39 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000019
Total charge density g-space grids: -0.0000000019
Overlap energy of the core charge distribution: 0.00008209310809
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.96130972742776
Hartree energy: 1781.38721037509617
Exchange-correlation energy: -779.68642966502330
Electronic entropic energy: -0.23415466093253
Fermi energy: 0.08851324669770
Total energy: -4911.66240464845851
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.662400236563371
MD| ***************************************************************************
MD| Step number 56
MD| Time [fs] 112.000000
MD| Conserved quantity [hartree] -0.491128547861E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 286.304544 326.390623
MD| Energy drift per atom [K] 0.706588294077E+02 0.207690328806E+02
MD| Potential energy [hartree] -0.491166240024E+04 -0.491166475641E+04
MD| Kinetic energy [hartree] 0.376921631144E+00 0.355156225907E+00
MD| Temperature [K] 1004.407556 946.407867
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 930
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.01576066 -4911.6626362243 -4.91E+03
2 Broy./Diag. 0.40E+00 7.3 0.02483597 -4911.7294184511 -6.68E-02
3 Broy./Diag. 0.40E+00 7.1 0.03890909 -4911.5597278412 1.70E-01
4 Broy./Diag. 0.40E+00 7.1 0.02626937 -4911.7338522700 -1.74E-01
5 Broy./Diag. 0.40E+00 7.3 0.00951293 -4911.6591365650 7.47E-02
6 Broy./Diag. 0.40E+00 7.1 0.00412102 -4911.6621634075 -3.03E-03
7 Broy./Diag. 0.40E+00 6.8 0.00109840 -4911.6638447588 -1.68E-03
8 Broy./Diag. 0.40E+00 7.0 0.00067200 -4911.6711493413 -7.30E-03
9 Broy./Diag. 0.40E+00 7.5 0.00044971 -4911.6651747663 5.97E-03
10 Broy./Diag. 0.40E+00 7.3 0.00029231 -4911.6653718013 -1.97E-04
11 Broy./Diag. 0.40E+00 7.3 0.00015557 -4911.6656611212 -2.89E-04
12 Broy./Diag. 0.40E+00 7.3 0.00020043 -4911.6651814977 4.80E-04
13 Broy./Diag. 0.40E+00 6.8 0.00018330 -4911.6652574646 -7.60E-05
14 Broy./Diag. 0.40E+00 7.4 0.00010903 -4911.6647298706 5.28E-04
15 Broy./Diag. 0.40E+00 7.3 0.00003968 -4911.6648864648 -1.57E-04
16 Broy./Diag. 0.40E+00 6.9 0.00004455 -4911.6645091092 3.77E-04
17 Broy./Diag. 0.40E+00 7.0 0.00002512 -4911.6645089926 1.17E-07
18 Broy./Diag. 0.40E+00 7.3 0.00003570 -4911.6644456832 6.33E-05
19 Broy./Diag. 0.40E+00 7.4 0.00003410 -4911.6643326527 1.13E-04
20 Broy./Diag. 0.40E+00 7.5 0.00002232 -4911.6642546582 7.80E-05
21 Broy./Diag. 0.40E+00 7.0 0.00000915 -4911.6643330041 -7.83E-05
22 Broy./Diag. 0.40E+00 7.3 0.00000545 -4911.6642639790 6.90E-05
23 Broy./Diag. 0.40E+00 7.3 0.00000539 -4911.6642722693 -8.29E-06
24 Broy./Diag. 0.40E+00 7.1 0.00000392 -4911.6642749934 -2.72E-06
25 Broy./Diag. 0.40E+00 7.1 0.00000712 -4911.6642723282 2.67E-06
26 Broy./Diag. 0.40E+00 6.9 0.00000610 -4911.6642536767 1.87E-05
27 Broy./Diag. 0.40E+00 7.6 0.00000243 -4911.6642820934 -2.84E-05
28 Broy./Diag. 0.40E+00 6.9 0.00000168 -4911.6642772820 4.81E-06
29 Broy./Diag. 0.40E+00 7.3 0.00000174 -4911.6642782532 -9.71E-07
30 Broy./Diag. 0.40E+00 7.0 0.00000131 -4911.6642855103 -7.26E-06
31 Broy./Diag. 0.40E+00 6.8 0.00000225 -4911.6642894621 -3.95E-06
32 Broy./Diag. 0.40E+00 8.1 0.00000218 -4911.6642860112 3.45E-06
33 Broy./Diag. 0.40E+00 7.1 0.00000139 -4911.6642967971 -1.08E-05
34 Broy./Diag. 0.40E+00 7.5 0.00000085 -4911.6642968175 -2.04E-08
*** SCF run converged in 34 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008204447382
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.96690062954849
Hartree energy: 1781.38064666595915
Exchange-correlation energy: -779.68743338593117
Electronic entropic energy: -0.23407024748163
Fermi energy: 0.08855952755010
Total energy: -4911.66429681750105
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.664300257831201
MD| ***************************************************************************
MD| Step number 57
MD| Time [fs] 114.000000
MD| Conserved quantity [hartree] -0.491127617972E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 253.235981 325.107208
MD| Energy drift per atom [K] 0.899769297703E+02 0.219832065103E+02
MD| Potential energy [hartree] -0.491166430026E+04 -0.491166474840E+04
MD| Kinetic energy [hartree] 0.388120534621E+00 0.355734547113E+00
MD| Temperature [K] 1034.250001 947.948957
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.01682064 -4911.6644126823 -4.91E+03
2 Broy./Diag. 0.40E+00 6.9 0.02198739 -4911.7248359244 -6.04E-02
3 Broy./Diag. 0.40E+00 7.0 0.03711799 -4911.5605849563 1.64E-01
4 Broy./Diag. 0.40E+00 7.3 0.02634186 -4911.7493452093 -1.89E-01
5 Broy./Diag. 0.40E+00 7.6 0.01005210 -4911.6575793898 9.18E-02
6 Broy./Diag. 0.40E+00 7.2 0.00444865 -4911.6618898231 -4.31E-03
7 Broy./Diag. 0.40E+00 7.1 0.00097309 -4911.6681759195 -6.29E-03
8 Broy./Diag. 0.40E+00 7.4 0.00064912 -4911.6699938296 -1.82E-03
9 Broy./Diag. 0.40E+00 7.3 0.00013134 -4911.6674091287 2.58E-03
10 Broy./Diag. 0.40E+00 6.8 0.00020536 -4911.6678438735 -4.35E-04
11 Broy./Diag. 0.40E+00 7.0 0.00029810 -4911.6665881583 1.26E-03
12 Broy./Diag. 0.40E+00 6.9 0.00021565 -4911.6674404024 -8.52E-04
13 Broy./Diag. 0.40E+00 6.9 0.00009401 -4911.6669531706 4.87E-04
14 Broy./Diag. 0.40E+00 7.1 0.00005593 -4911.6667548387 1.98E-04
15 Broy./Diag. 0.40E+00 7.3 0.00004206 -4911.6666307924 1.24E-04
16 Broy./Diag. 0.40E+00 7.0 0.00004001 -4911.6664898217 1.41E-04
17 Broy./Diag. 0.40E+00 7.0 0.00003640 -4911.6663154274 1.74E-04
18 Broy./Diag. 0.40E+00 7.3 0.00003946 -4911.6663408593 -2.54E-05
19 Broy./Diag. 0.40E+00 6.6 0.00003050 -4911.6662532098 8.76E-05
20 Broy./Diag. 0.40E+00 6.9 0.00001108 -4911.6662488908 4.32E-06
21 Broy./Diag. 0.40E+00 7.6 0.00000745 -4911.6662241013 2.48E-05
22 Broy./Diag. 0.40E+00 7.4 0.00000579 -4911.6662255741 -1.47E-06
23 Broy./Diag. 0.40E+00 7.1 0.00000464 -4911.6662048099 2.08E-05
24 Broy./Diag. 0.40E+00 7.3 0.00000673 -4911.6662143361 -9.53E-06
25 Broy./Diag. 0.40E+00 7.0 0.00000605 -4911.6662056507 8.69E-06
26 Broy./Diag. 0.40E+00 7.1 0.00000411 -4911.6662138242 -8.17E-06
27 Broy./Diag. 0.40E+00 7.1 0.00000211 -4911.6662068325 6.99E-06
28 Broy./Diag. 0.40E+00 7.2 0.00000175 -4911.6662179965 -1.12E-05
29 Broy./Diag. 0.40E+00 7.0 0.00000194 -4911.6662130344 4.96E-06
30 Broy./Diag. 0.40E+00 7.0 0.00000217 -4911.6662242512 -1.12E-05
31 Broy./Diag. 0.40E+00 7.2 0.00000240 -4911.6662234466 8.05E-07
32 Broy./Diag. 0.40E+00 7.1 0.00000189 -4911.6662297910 -6.34E-06
33 Broy./Diag. 0.40E+00 7.1 0.00000114 -4911.6662308463 -1.06E-06
34 Broy./Diag. 0.40E+00 7.1 0.00000074 -4911.6662362859 -5.44E-06
*** SCF run converged in 34 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008200474810
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.97244344834780
Hartree energy: 1781.37408963026201
Exchange-correlation energy: -779.68845265144046
Electronic entropic energy: -0.23397617228766
Fermi energy: 0.08860280963312
Total energy: -4911.66623628588968
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.666238518352657
MD| ***************************************************************************
MD| Step number 58
MD| Time [fs] 116.000000
MD| Conserved quantity [hartree] -0.491128846590E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 249.687744 323.806872
MD| Energy drift per atom [K] 0.644528214357E+02 0.227154412504E+02
MD| Potential energy [hartree] -0.491166623852E+04 -0.491166477409E+04
MD| Kinetic energy [hartree] 0.377772614181E+00 0.356114513787E+00
MD| Temperature [K] 1006.675226 948.961479
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.01568792 -4911.6660893675 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.02366245 -4911.7152914559 -4.92E-02
3 Broy./Diag. 0.40E+00 7.1 0.03909340 -4911.5854023263 1.30E-01
4 Broy./Diag. 0.40E+00 7.1 0.02714640 -4911.7310640722 -1.46E-01
5 Broy./Diag. 0.40E+00 7.6 0.01037829 -4911.6594831954 7.16E-02
6 Broy./Diag. 0.40E+00 7.0 0.00409684 -4911.6700226531 -1.05E-02
7 Broy./Diag. 0.40E+00 7.1 0.00104101 -4911.6685192004 1.50E-03
8 Broy./Diag. 0.40E+00 7.3 0.00069839 -4911.6749094327 -6.39E-03
9 Broy./Diag. 0.40E+00 6.8 0.00045647 -4911.6688800543 6.03E-03
10 Broy./Diag. 0.40E+00 7.5 0.00032764 -4911.6700804162 -1.20E-03
11 Broy./Diag. 0.40E+00 7.4 0.00011472 -4911.6693804944 7.00E-04
12 Broy./Diag. 0.40E+00 6.9 0.00012829 -4911.6691091737 2.71E-04
13 Broy./Diag. 0.40E+00 7.4 0.00009551 -4911.6689898918 1.19E-04
14 Broy./Diag. 0.40E+00 7.3 0.00013304 -4911.6688701508 1.20E-04
15 Broy./Diag. 0.40E+00 7.3 0.00009853 -4911.6682500388 6.20E-04
16 Broy./Diag. 0.40E+00 7.1 0.00005201 -4911.6684789676 -2.29E-04
17 Broy./Diag. 0.40E+00 8.6 0.00004376 -4911.6681100163 3.69E-04
18 Broy./Diag. 0.40E+00 7.2 0.00002886 -4911.6681345973 -2.46E-05
19 Broy./Diag. 0.40E+00 9.4 0.00001614 -4911.6680714050 6.32E-05
20 Broy./Diag. 0.40E+00 10.5 0.00001218 -4911.6680560896 1.53E-05
21 Broy./Diag. 0.40E+00 10.8 0.00001020 -4911.6679996322 5.65E-05
22 Broy./Diag. 0.40E+00 10.3 0.00000933 -4911.6680351596 -3.55E-05
23 Broy./Diag. 0.40E+00 7.4 0.00000705 -4911.6679874410 4.77E-05
24 Broy./Diag. 0.40E+00 6.9 0.00000415 -4911.6680126393 -2.52E-05
25 Broy./Diag. 0.40E+00 7.0 0.00000370 -4911.6680085890 4.05E-06
26 Broy./Diag. 0.40E+00 7.3 0.00000342 -4911.6680101213 -1.53E-06
27 Broy./Diag. 0.40E+00 7.4 0.00000179 -4911.6680033413 6.78E-06
28 Broy./Diag. 0.40E+00 7.4 0.00000262 -4911.6680148997 -1.16E-05
29 Broy./Diag. 0.40E+00 7.0 0.00000280 -4911.6680025404 1.24E-05
30 Broy./Diag. 0.40E+00 7.3 0.00000155 -4911.6680205168 -1.80E-05
31 Broy./Diag. 0.40E+00 7.0 0.00000112 -4911.6680197180 7.99E-07
32 Broy./Diag. 0.40E+00 7.3 0.00000127 -4911.6680242977 -4.58E-06
33 Broy./Diag. 0.40E+00 7.1 0.00000094 -4911.6680261710 -1.87E-06
*** SCF run converged in 33 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999974 -0.0000000026
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008197925994
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.98008621928511
Hartree energy: 1781.36617281989948
Exchange-correlation energy: -779.69010829556282
Electronic entropic energy: -0.23383639886923
Fermi energy: 0.08864884043893
Total energy: -4911.66802617104895
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.668033917640059
MD| ***************************************************************************
MD| Step number 59
MD| Time [fs] 118.000000
MD| Conserved quantity [hartree] -0.491128776902E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 259.056574 322.709410
MD| Energy drift per atom [K] 0.659005837840E+02 0.234473928187E+02
MD| Potential energy [hartree] -0.491166803392E+04 -0.491166482935E+04
MD| Kinetic energy [hartree] 0.380264902464E+00 0.356523842408E+00
MD| Temperature [K] 1013.316588 950.052243
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.01534720 -4911.6675031217 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.01925075 -4911.7063516464 -3.88E-02
3 Broy./Diag. 0.40E+00 7.3 0.02307352 -4911.6027603995 1.04E-01
4 Broy./Diag. 0.40E+00 6.9 0.01753643 -4911.7252254310 -1.22E-01
5 Broy./Diag. 0.40E+00 7.3 0.01173890 -4911.6574138483 6.78E-02
6 Broy./Diag. 0.40E+00 8.3 0.00600043 -4911.6738508753 -1.64E-02
7 Broy./Diag. 0.40E+00 6.9 0.00105109 -4911.6691197265 4.73E-03
8 Broy./Diag. 0.40E+00 8.3 0.00070963 -4911.6748956496 -5.78E-03
9 Broy./Diag. 0.40E+00 9.7 0.00029641 -4911.6706213054 4.27E-03
10 Broy./Diag. 0.40E+00 7.1 0.00021378 -4911.6703631861 2.58E-04
11 Broy./Diag. 0.40E+00 10.4 0.00014349 -4911.6708173706 -4.54E-04
12 Broy./Diag. 0.40E+00 8.0 0.00016451 -4911.6705106441 3.07E-04
13 Broy./Diag. 0.40E+00 7.4 0.00010179 -4911.6701533753 3.57E-04
14 Broy./Diag. 0.40E+00 7.3 0.00005266 -4911.6701987725 -4.54E-05
15 Broy./Diag. 0.40E+00 7.2 0.00005346 -4911.6699230327 2.76E-04
16 Broy./Diag. 0.40E+00 7.5 0.00005542 -4911.6698635187 5.95E-05
17 Broy./Diag. 0.40E+00 7.6 0.00003368 -4911.6697261407 1.37E-04
18 Broy./Diag. 0.40E+00 7.3 0.00003262 -4911.6697329120 -6.77E-06
19 Broy./Diag. 0.40E+00 7.8 0.00002945 -4911.6696512523 8.17E-05
20 Broy./Diag. 0.40E+00 7.2 0.00001514 -4911.6696458719 5.38E-06
21 Broy./Diag. 0.40E+00 7.2 0.00000958 -4911.6696120799 3.38E-05
22 Broy./Diag. 0.40E+00 7.5 0.00000722 -4911.6696351931 -2.31E-05
23 Broy./Diag. 0.40E+00 6.8 0.00000525 -4911.6695776739 5.75E-05
24 Broy./Diag. 0.40E+00 7.3 0.00000777 -4911.6696099841 -3.23E-05
25 Broy./Diag. 0.40E+00 7.2 0.00000583 -4911.6695860879 2.39E-05
26 Broy./Diag. 0.40E+00 7.4 0.00000336 -4911.6695929922 -6.90E-06
27 Broy./Diag. 0.40E+00 6.9 0.00000240 -4911.6695979702 -4.98E-06
28 Broy./Diag. 0.40E+00 7.2 0.00000241 -4911.6696022748 -4.30E-06
29 Broy./Diag. 0.40E+00 7.2 0.00000199 -4911.6695897121 1.26E-05
30 Broy./Diag. 0.40E+00 6.9 0.00000215 -4911.6696082383 -1.85E-05
31 Broy./Diag. 0.40E+00 7.0 0.00000237 -4911.6696032434 4.99E-06
32 Broy./Diag. 0.40E+00 7.5 0.00000156 -4911.6696090189 -5.78E-06
33 Broy./Diag. 0.40E+00 7.3 0.00000086 -4911.6696129570 -3.94E-06
*** SCF run converged in 33 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008196132495
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.98555994135722
Hartree energy: 1781.35955966178426
Exchange-correlation energy: -779.69074307466440
Electronic entropic energy: -0.23364893315127
Fermi energy: 0.08868978420929
Total energy: -4911.66961295703004
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.669618132426876
MD| ***************************************************************************
MD| Step number 60
MD| Time [fs] 120.000000
MD| Conserved quantity [hartree] -0.491127890591E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 255.783985 321.593986
MD| Energy drift per atom [K] 0.843133757126E+02 0.244618258670E+02
MD| Potential energy [hartree] -0.491166961813E+04 -0.491166490916E+04
MD| Kinetic energy [hartree] 0.390712223874E+00 0.357093648766E+00
MD| Temperature [K] 1041.156244 951.570643
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.01576286 -4911.6686688864 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.01450686 -4911.6775110266 -8.84E-03
3 Broy./Diag. 0.40E+00 6.9 0.01808519 -4911.6592036785 1.83E-02
4 Broy./Diag. 0.40E+00 7.4 0.01324460 -4911.6548937902 4.31E-03
5 Broy./Diag. 0.40E+00 7.3 0.01014152 -4911.6868761007 -3.20E-02
6 Broy./Diag. 0.40E+00 6.9 0.00670005 -4911.6437594143 4.31E-02
7 Broy./Diag. 0.40E+00 7.3 0.00138384 -4911.6726171306 -2.89E-02
8 Broy./Diag. 0.40E+00 7.1 0.00082093 -4911.6780416275 -5.42E-03
9 Broy./Diag. 0.40E+00 7.1 0.00052959 -4911.6711133233 6.93E-03
10 Broy./Diag. 0.40E+00 6.9 0.00035540 -4911.6718142453 -7.01E-04
11 Broy./Diag. 0.40E+00 6.9 0.00010856 -4911.6716731916 1.41E-04
12 Broy./Diag. 0.40E+00 7.1 0.00013997 -4911.6717355245 -6.23E-05
13 Broy./Diag. 0.40E+00 6.8 0.00017249 -4911.6710624835 6.73E-04
14 Broy./Diag. 0.40E+00 7.2 0.00014242 -4911.6715532240 -4.91E-04
15 Broy./Diag. 0.40E+00 6.6 0.00005696 -4911.6709920900 5.61E-04
16 Broy./Diag. 0.40E+00 7.5 0.00003901 -4911.6709621227 3.00E-05
17 Broy./Diag. 0.40E+00 7.4 0.00002993 -4911.6709330806 2.90E-05
18 Broy./Diag. 0.40E+00 7.1 0.00002994 -4911.6709041742 2.89E-05
19 Broy./Diag. 0.40E+00 6.7 0.00001990 -4911.6708026330 1.02E-04
20 Broy./Diag. 0.40E+00 6.6 0.00001941 -4911.6708860959 -8.35E-05
21 Broy./Diag. 0.40E+00 6.9 0.00001615 -4911.6707797804 1.06E-04
22 Broy./Diag. 0.40E+00 6.8 0.00001035 -4911.6708117806 -3.20E-05
23 Broy./Diag. 0.40E+00 7.2 0.00000735 -4911.6707964428 1.53E-05
24 Broy./Diag. 0.40E+00 7.1 0.00000395 -4911.6707924785 3.96E-06
25 Broy./Diag. 0.40E+00 6.7 0.00000320 -4911.6707867743 5.70E-06
26 Broy./Diag. 0.40E+00 7.1 0.00000495 -4911.6708021432 -1.54E-05
27 Broy./Diag. 0.40E+00 7.0 0.00000394 -4911.6707696664 3.25E-05
28 Broy./Diag. 0.40E+00 6.9 0.00000357 -4911.6707913566 -2.17E-05
29 Broy./Diag. 0.40E+00 7.3 0.00000254 -4911.6707891787 2.18E-06
30 Broy./Diag. 0.40E+00 7.3 0.00000137 -4911.6707917987 -2.62E-06
31 Broy./Diag. 0.40E+00 7.5 0.00000121 -4911.6707951757 -3.38E-06
32 Broy./Diag. 0.40E+00 7.3 0.00000158 -4911.6708015419 -6.37E-06
33 Broy./Diag. 0.40E+00 6.8 0.00000161 -4911.6707938752 7.67E-06
34 Broy./Diag. 0.40E+00 7.2 0.00000124 -4911.6708050396 -1.12E-05
35 Broy./Diag. 0.40E+00 7.7 0.00000110 -4911.6708039605 1.08E-06
36 Broy./Diag. 0.40E+00 7.2 0.00000072 -4911.6708059064 -1.95E-06
*** SCF run converged in 36 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008194315383
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.98783017386268
Hartree energy: 1781.35502936030207
Exchange-correlation energy: -779.68990776140595
Electronic entropic energy: -0.23341711221009
Fermi energy: 0.08872372039390
Total energy: -4911.67080590644400
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.670807023332600
MD| ***************************************************************************
MD| Step number 61
MD| Time [fs] 122.000000
MD| Conserved quantity [hartree] -0.491127758651E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 263.624599 320.643668
MD| Energy drift per atom [K] 0.870543857862E+02 0.254879334066E+02
MD| Potential energy [hartree] -0.491167080702E+04 -0.491166500585E+04
MD| Kinetic energy [hartree] 0.393220516238E+00 0.357685892495E+00
MD| Temperature [K] 1047.840254 953.148833
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.01508650 -4911.6697086904 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.02174023 -4911.6581718737 1.15E-02
3 Broy./Diag. 0.40E+00 7.1 0.02984968 -4911.6862240827 -2.81E-02
4 Broy./Diag. 0.40E+00 7.1 0.02157127 -4911.6209225879 6.53E-02
5 Broy./Diag. 0.40E+00 7.3 0.00915919 -4911.6927583485 -7.18E-02
6 Broy./Diag. 0.40E+00 6.9 0.00479634 -4911.6536329827 3.91E-02
7 Broy./Diag. 0.40E+00 7.3 0.00143758 -4911.6726353187 -1.90E-02
8 Broy./Diag. 0.40E+00 7.9 0.00122738 -4911.6799759691 -7.34E-03
9 Broy./Diag. 0.40E+00 7.0 0.00056370 -4911.6724451343 7.53E-03
10 Broy./Diag. 0.40E+00 7.0 0.00032599 -4911.6727214445 -2.76E-04
11 Broy./Diag. 0.40E+00 7.2 0.00025033 -4911.6726051254 1.16E-04
12 Broy./Diag. 0.40E+00 7.0 0.00030211 -4911.6732252057 -6.20E-04
13 Broy./Diag. 0.40E+00 7.3 0.00016314 -4911.6718974666 1.33E-03
14 Broy./Diag. 0.40E+00 7.0 0.00007562 -4911.6723274648 -4.30E-04
15 Broy./Diag. 0.40E+00 7.1 0.00008963 -4911.6723013483 2.61E-05
16 Broy./Diag. 0.40E+00 7.0 0.00009589 -4911.6718375507 4.64E-04
17 Broy./Diag. 0.40E+00 7.3 0.00005135 -4911.6720527690 -2.15E-04
18 Broy./Diag. 0.40E+00 7.4 0.00003240 -4911.6719945234 5.82E-05
19 Broy./Diag. 0.40E+00 7.3 0.00003811 -4911.6720024788 -7.96E-06
20 Broy./Diag. 0.40E+00 7.2 0.00003239 -4911.6718684903 1.34E-04
21 Broy./Diag. 0.40E+00 8.0 0.00001684 -4911.6719429460 -7.45E-05
22 Broy./Diag. 0.40E+00 7.2 0.00000789 -4911.6718764928 6.65E-05
23 Broy./Diag. 0.40E+00 7.3 0.00000860 -4911.6718777446 -1.25E-06
24 Broy./Diag. 0.40E+00 7.3 0.00000647 -4911.6718815403 -3.80E-06
25 Broy./Diag. 0.40E+00 7.3 0.00000975 -4911.6718678781 1.37E-05
26 Broy./Diag. 0.40E+00 7.3 0.00000803 -4911.6718516122 1.63E-05
27 Broy./Diag. 0.40E+00 7.3 0.00000389 -4911.6718743555 -2.27E-05
28 Broy./Diag. 0.40E+00 7.3 0.00000188 -4911.6718567462 1.76E-05
29 Broy./Diag. 0.40E+00 8.1 0.00000236 -4911.6718667369 -9.99E-06
30 Broy./Diag. 0.40E+00 7.1 0.00000157 -4911.6718648105 1.93E-06
31 Broy./Diag. 0.40E+00 7.1 0.00000155 -4911.6718701210 -5.31E-06
32 Broy./Diag. 0.40E+00 7.1 0.00000215 -4911.6718662498 3.87E-06
33 Broy./Diag. 0.40E+00 6.8 0.00000198 -4911.6718754984 -9.25E-06
34 Broy./Diag. 0.40E+00 7.3 0.00000120 -4911.6718713467 4.15E-06
35 Broy./Diag. 0.40E+00 7.3 0.00000103 -4911.6718763528 -5.01E-06
36 Broy./Diag. 0.40E+00 7.3 0.00000061 -4911.6718766994 -3.47E-07
*** SCF run converged in 36 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008191706341
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.98623126772554
Hartree energy: 1781.35271733238415
Exchange-correlation energy: -779.68732395176312
Electronic entropic energy: -0.23316075737121
Fermi energy: 0.08875156943642
Total energy: -4911.67187669942450
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.671879426069609
MD| ***************************************************************************
MD| Step number 62
MD| Time [fs] 124.000000
MD| Conserved quantity [hartree] -0.491126953619E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 269.221165 319.814273
MD| Energy drift per atom [K] 0.103778639780E+03 0.267506867352E+02
MD| Potential energy [hartree] -0.491167187943E+04 -0.491166511671E+04
MD| Kinetic energy [hartree] 0.402343237846E+00 0.358406172259E+00
MD| Temperature [K] 1072.150163 955.068210
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.8 0.01630419 -4911.6701680886 -4.91E+03
2 Broy./Diag. 0.40E+00 7.5 0.01816140 -4911.6395526518 3.06E-02
3 Broy./Diag. 0.40E+00 7.7 0.02420138 -4911.6908861497 -5.13E-02
4 Broy./Diag. 0.40E+00 7.3 0.01812654 -4911.6186657777 7.22E-02
5 Broy./Diag. 0.40E+00 7.1 0.00838587 -4911.6927010728 -7.40E-02
6 Broy./Diag. 0.40E+00 7.1 0.00442902 -4911.6521783677 4.05E-02
7 Broy./Diag. 0.40E+00 7.4 0.00107552 -4911.6748751020 -2.27E-02
8 Broy./Diag. 0.40E+00 8.3 0.00084819 -4911.6770288762 -2.15E-03
9 Broy./Diag. 0.40E+00 7.5 0.00044991 -4911.6726634301 4.37E-03
10 Broy./Diag. 0.40E+00 7.0 0.00022913 -4911.6725695827 9.38E-05
11 Broy./Diag. 0.40E+00 7.0 0.00014253 -4911.6732733394 -7.04E-04
12 Broy./Diag. 0.40E+00 7.1 0.00010957 -4911.6726701151 6.03E-04
13 Broy./Diag. 0.40E+00 7.1 0.00010212 -4911.6729012443 -2.31E-04
14 Broy./Diag. 0.40E+00 7.2 0.00012343 -4911.6726224006 2.79E-04
15 Broy./Diag. 0.40E+00 6.8 0.00008584 -4911.6726764947 -5.41E-05
16 Broy./Diag. 0.40E+00 7.4 0.00006206 -4911.6725502451 1.26E-04
17 Broy./Diag. 0.40E+00 7.3 0.00004474 -4911.6725265381 2.37E-05
18 Broy./Diag. 0.40E+00 7.0 0.00001862 -4911.6725217549 4.78E-06
19 Broy./Diag. 0.40E+00 7.4 0.00001051 -4911.6724542655 6.75E-05
20 Broy./Diag. 0.40E+00 7.2 0.00001452 -4911.6724812905 -2.70E-05
21 Broy./Diag. 0.40E+00 7.4 0.00001500 -4911.6724380345 4.33E-05
22 Broy./Diag. 0.40E+00 7.1 0.00000938 -4911.6724426720 -4.64E-06
23 Broy./Diag. 0.40E+00 7.3 0.00000682 -4911.6724604736 -1.78E-05
24 Broy./Diag. 0.40E+00 6.8 0.00000497 -4911.6724358932 2.46E-05
25 Broy./Diag. 0.40E+00 6.9 0.00000375 -4911.6724312055 4.69E-06
26 Broy./Diag. 0.40E+00 7.0 0.00000341 -4911.6724506621 -1.95E-05
27 Broy./Diag. 0.40E+00 7.1 0.00000352 -4911.6724288956 2.18E-05
28 Broy./Diag. 0.40E+00 7.0 0.00000251 -4911.6724472460 -1.84E-05
29 Broy./Diag. 0.40E+00 6.8 0.00000302 -4911.6724531592 -5.91E-06
30 Broy./Diag. 0.40E+00 7.3 0.00000148 -4911.6724431980 9.96E-06
31 Broy./Diag. 0.40E+00 7.3 0.00000096 -4911.6724468394 -3.64E-06
*** SCF run converged in 31 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008189284117
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.98022677747895
Hartree energy: 1781.35323165782302
Exchange-correlation energy: -779.68263950250957
Electronic entropic energy: -0.23292518191155
Fermi energy: 0.08877084658318
Total energy: -4911.67244683944955
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.672455102255299
MD| ***************************************************************************
MD| Step number 63
MD| Time [fs] 126.000000
MD| Conserved quantity [hartree] -0.491127681469E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 232.049278 318.421178
MD| Energy drift per atom [K] 0.886578179839E+02 0.277333396122E+02
MD| Potential energy [hartree] -0.491167245510E+04 -0.491166523319E+04
MD| Kinetic energy [hartree] 0.395640416761E+00 0.358997192013E+00
MD| Temperature [K] 1054.288720 956.643138
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.0 0.01707004 -4911.6696811592 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.02482037 -4911.6232557285 4.64E-02
3 Broy./Diag. 0.40E+00 6.7 0.03300889 -4911.7049803121 -8.17E-02
4 Broy./Diag. 0.40E+00 7.2 0.02237202 -4911.6049851621 1.00E-01
5 Broy./Diag. 0.40E+00 7.0 0.00749269 -4911.6902491901 -8.53E-02
6 Broy./Diag. 0.40E+00 7.1 0.00352498 -4911.6555738755 3.47E-02
7 Broy./Diag. 0.40E+00 7.1 0.00075102 -4911.6752398530 -1.97E-02
8 Broy./Diag. 0.40E+00 7.1 0.00056952 -4911.6746257128 6.14E-04
9 Broy./Diag. 0.40E+00 7.4 0.00045334 -4911.6717945403 2.83E-03
10 Broy./Diag. 0.40E+00 7.1 0.00026381 -4911.6726825921 -8.88E-04
11 Broy./Diag. 0.40E+00 7.1 0.00024021 -4911.6727179104 -3.53E-05
12 Broy./Diag. 0.40E+00 7.4 0.00018599 -4911.6716737934 1.04E-03
13 Broy./Diag. 0.40E+00 7.0 0.00010044 -4911.6725219666 -8.48E-04
14 Broy./Diag. 0.40E+00 7.4 0.00010271 -4911.6721069255 4.15E-04
15 Broy./Diag. 0.40E+00 7.7 0.00007880 -4911.6719380569 1.69E-04
16 Broy./Diag. 0.40E+00 7.3 0.00006271 -4911.6720576915 -1.20E-04
17 Broy./Diag. 0.40E+00 6.7 0.00004939 -4911.6720516047 6.09E-06
18 Broy./Diag. 0.40E+00 7.3 0.00003282 -4911.6719486150 1.03E-04
19 Broy./Diag. 0.40E+00 7.1 0.00002270 -4911.6720104351 -6.18E-05
20 Broy./Diag. 0.40E+00 7.2 0.00001729 -4911.6719348466 7.56E-05
21 Broy./Diag. 0.40E+00 7.3 0.00000964 -4911.6719829734 -4.81E-05
22 Broy./Diag. 0.40E+00 7.1 0.00000707 -4911.6719368740 4.61E-05
23 Broy./Diag. 0.40E+00 7.5 0.00000872 -4911.6719684050 -3.15E-05
24 Broy./Diag. 0.40E+00 7.1 0.00000812 -4911.6719368626 3.15E-05
25 Broy./Diag. 0.40E+00 7.2 0.00000588 -4911.6719452173 -8.35E-06
26 Broy./Diag. 0.40E+00 7.1 0.00000342 -4911.6719463527 -1.14E-06
27 Broy./Diag. 0.40E+00 7.3 0.00000302 -4911.6719539470 -7.59E-06
28 Broy./Diag. 0.40E+00 6.9 0.00000247 -4911.6719391386 1.48E-05
29 Broy./Diag. 0.40E+00 7.3 0.00000264 -4911.6719610836 -2.19E-05
30 Broy./Diag. 0.40E+00 7.1 0.00000263 -4911.6719481500 1.29E-05
31 Broy./Diag. 0.40E+00 7.4 0.00000204 -4911.6719535269 -5.38E-06
32 Broy./Diag. 0.40E+00 7.1 0.00000139 -4911.6719592671 -5.74E-06
33 Broy./Diag. 0.40E+00 6.9 0.00000117 -4911.6719607451 -1.48E-06
34 Broy./Diag. 0.40E+00 7.0 0.00000100 -4911.6719565726 4.17E-06
*** SCF run converged in 34 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008188035495
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.97492496213590
Hartree energy: 1781.35358769246750
Exchange-correlation energy: -779.67737086740999
Electronic entropic energy: -0.23275776974350
Fermi energy: 0.08878483035562
Total energy: -4911.67195657264256
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.671962050028014
MD| ***************************************************************************
MD| Step number 64
MD| Time [fs] 128.000000
MD| Conserved quantity [hartree] -0.491127549759E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 252.231354 317.386962
MD| Energy drift per atom [K] 0.913940449680E+02 0.287280381334E+02
MD| Potential energy [hartree] -0.491167196205E+04 -0.491166533833E+04
MD| Kinetic energy [hartree] 0.396464463625E+00 0.359582618132E+00
MD| Temperature [K] 1056.484611 958.203161
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.01817910 -4911.6686041129 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.02131456 -4911.6251827110 4.34E-02
3 Broy./Diag. 0.40E+00 7.3 0.02836506 -4911.6612754284 -3.61E-02
4 Broy./Diag. 0.40E+00 6.8 0.02145144 -4911.6473183114 1.40E-02
5 Broy./Diag. 0.40E+00 7.1 0.00951878 -4911.6836122211 -3.63E-02
6 Broy./Diag. 0.40E+00 7.1 0.00428160 -4911.6514315848 3.22E-02
7 Broy./Diag. 0.40E+00 7.5 0.00113910 -4911.6736875088 -2.23E-02
8 Broy./Diag. 0.40E+00 7.8 0.00110625 -4911.6728299130 8.58E-04
9 Broy./Diag. 0.40E+00 7.5 0.00054472 -4911.6701003945 2.73E-03
10 Broy./Diag. 0.40E+00 7.1 0.00027418 -4911.6716320052 -1.53E-03
11 Broy./Diag. 0.40E+00 6.8 0.00009321 -4911.6704417733 1.19E-03
12 Broy./Diag. 0.40E+00 7.3 0.00015083 -4911.6708146966 -3.73E-04
13 Broy./Diag. 0.40E+00 7.1 0.00013719 -4911.6705001830 3.15E-04
14 Broy./Diag. 0.40E+00 7.0 0.00010628 -4911.6709081468 -4.08E-04
15 Broy./Diag. 0.40E+00 7.1 0.00004953 -4911.6705566920 3.51E-04
16 Broy./Diag. 0.40E+00 7.1 0.00006364 -4911.6708773384 -3.21E-04
17 Broy./Diag. 0.40E+00 7.3 0.00005034 -4911.6706782445 1.99E-04
18 Broy./Diag. 0.40E+00 7.1 0.00002464 -4911.6708522488 -1.74E-04
19 Broy./Diag. 0.40E+00 7.2 0.00001507 -4911.6708043116 4.79E-05
20 Broy./Diag. 0.40E+00 7.1 0.00000922 -4911.6708621196 -5.78E-05
21 Broy./Diag. 0.40E+00 7.0 0.00000833 -4911.6708279054 3.42E-05
22 Broy./Diag. 0.40E+00 6.9 0.00000895 -4911.6708696944 -4.18E-05
23 Broy./Diag. 0.40E+00 7.7 0.00000892 -4911.6708460342 2.37E-05
24 Broy./Diag. 0.40E+00 6.9 0.00000651 -4911.6708671104 -2.11E-05
25 Broy./Diag. 0.40E+00 8.1 0.00000341 -4911.6708609841 6.13E-06
26 Broy./Diag. 0.40E+00 7.1 0.00000275 -4911.6708692555 -8.27E-06
27 Broy./Diag. 0.40E+00 7.2 0.00000196 -4911.6708614101 7.85E-06
28 Broy./Diag. 0.40E+00 7.3 0.00000255 -4911.6708714747 -1.01E-05
29 Broy./Diag. 0.40E+00 7.0 0.00000280 -4911.6708667728 4.70E-06
30 Broy./Diag. 0.40E+00 7.1 0.00000200 -4911.6708725235 -5.75E-06
31 Broy./Diag. 0.40E+00 7.1 0.00000132 -4911.6708708035 1.72E-06
32 Broy./Diag. 0.40E+00 7.3 0.00000083 -4911.6708747618 -3.96E-06
*** SCF run converged in 32 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008187080750
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.96407134396031
Hartree energy: 1781.35756756088199
Exchange-correlation energy: -779.66950614474604
Electronic entropic energy: -0.23266686124313
Fermi energy: 0.08878362314743
Total energy: -4911.67087476178858
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.670870442153500
MD| ***************************************************************************
MD| Step number 65
MD| Time [fs] 130.000000
MD| Conserved quantity [hartree] -0.491128261629E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 238.426925 316.172192
MD| Energy drift per atom [K] 0.766051987160E+02 0.294646098346E+02
MD| Potential energy [hartree] -0.491167087044E+04 -0.491166542344E+04
MD| Kinetic energy [hartree] 0.388254156877E+00 0.360023718728E+00
MD| Temperature [K] 1034.606073 959.378591
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.0 0.02024376 -4911.6671386443 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.01821727 -4911.6068898151 6.02E-02
3 Broy./Diag. 0.40E+00 7.3 0.01979719 -4911.6568397111 -4.99E-02
4 Broy./Diag. 0.40E+00 7.1 0.01081045 -4911.6593195110 -2.48E-03
5 Broy./Diag. 0.40E+00 7.6 0.00471185 -4911.6709981937 -1.17E-02
6 Broy./Diag. 0.40E+00 7.1 0.00444067 -4911.6532790672 1.77E-02
7 Broy./Diag. 0.40E+00 7.6 0.00167721 -4911.6755459945 -2.23E-02
8 Broy./Diag. 0.40E+00 6.9 0.00055352 -4911.6682969519 7.25E-03
9 Broy./Diag. 0.40E+00 7.3 0.00024618 -4911.6690938761 -7.97E-04
10 Broy./Diag. 0.40E+00 6.9 0.00021215 -4911.6688863691 2.08E-04
11 Broy./Diag. 0.40E+00 7.1 0.00021417 -4911.6689166087 -3.02E-05
12 Broy./Diag. 0.40E+00 7.2 0.00014427 -4911.6686724281 2.44E-04
13 Broy./Diag. 0.40E+00 7.1 0.00007886 -4911.6691877467 -5.15E-04
14 Broy./Diag. 0.40E+00 7.4 0.00005567 -4911.6690000120 1.88E-04
15 Broy./Diag. 0.40E+00 7.2 0.00005618 -4911.6691187146 -1.19E-04
16 Broy./Diag. 0.40E+00 7.2 0.00004843 -4911.6693010844 -1.82E-04
17 Broy./Diag. 0.40E+00 7.3 0.00003208 -4911.6692638825 3.72E-05
18 Broy./Diag. 0.40E+00 7.1 0.00002770 -4911.6693137633 -4.99E-05
19 Broy./Diag. 0.40E+00 7.0 0.00001897 -4911.6693942305 -8.05E-05
20 Broy./Diag. 0.40E+00 7.3 0.00000915 -4911.6693383638 5.59E-05
21 Broy./Diag. 0.40E+00 8.3 0.00000903 -4911.6693730463 -3.47E-05
22 Broy./Diag. 0.40E+00 7.8 0.00000806 -4911.6693907127 -1.77E-05
23 Broy./Diag. 0.40E+00 8.6 0.00000731 -4911.6693853549 5.36E-06
24 Broy./Diag. 0.40E+00 11.3 0.00000721 -4911.6693926987 -7.34E-06
25 Broy./Diag. 0.40E+00 12.3 0.00000333 -4911.6694122495 -1.96E-05
26 Broy./Diag. 0.40E+00 8.2 0.00000240 -4911.6694007711 1.15E-05
27 Broy./Diag. 0.40E+00 7.2 0.00000246 -4911.6694097429 -8.97E-06
28 Broy./Diag. 0.40E+00 7.4 0.00000278 -4911.6694135108 -3.77E-06
29 Broy./Diag. 0.40E+00 7.2 0.00000219 -4911.6694101982 3.31E-06
30 Broy./Diag. 0.40E+00 7.1 0.00000218 -4911.6694104572 -2.59E-07
31 Broy./Diag. 0.40E+00 7.3 0.00000162 -4911.6694150113 -4.55E-06
32 Broy./Diag. 0.40E+00 6.6 0.00000077 -4911.6694089317 6.08E-06
*** SCF run converged in 32 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008186239971
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.94856475320512
Hartree energy: 1781.36484771173855
Exchange-correlation energy: -779.65984515225739
Electronic entropic energy: -0.23263561126499
Fermi energy: 0.08877270666567
Total energy: -4911.66940893171613
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.669404873693566
MD| ***************************************************************************
MD| Step number 66
MD| Time [fs] 132.000000
MD| Conserved quantity [hartree] -0.491127946682E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 250.647017 315.179386
MD| Energy drift per atom [K] 0.831480967417E+02 0.302779959999E+02
MD| Potential energy [hartree] -0.491166940487E+04 -0.491166548376E+04
MD| Kinetic energy [hartree] 0.389938051195E+00 0.360476966189E+00
MD| Temperature [K] 1039.093256 960.586389
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.0 0.01944451 -4911.6654975742 -4.91E+03
2 Broy./Diag. 0.40E+00 6.6 0.01560427 -4911.6012389477 6.43E-02
3 Broy./Diag. 0.40E+00 7.5 0.01674813 -4911.6492857007 -4.80E-02
4 Broy./Diag. 0.40E+00 6.7 0.01106860 -4911.6557388378 -6.45E-03
5 Broy./Diag. 0.40E+00 6.9 0.00975652 -4911.6728431703 -1.71E-02
6 Broy./Diag. 0.40E+00 7.1 0.00576692 -4911.6483660272 2.45E-02
7 Broy./Diag. 0.40E+00 7.2 0.00132412 -4911.6689255654 -2.06E-02
8 Broy./Diag. 0.40E+00 7.1 0.00094904 -4911.6689898756 -6.43E-05
9 Broy./Diag. 0.40E+00 6.6 0.00025934 -4911.6663305068 2.66E-03
10 Broy./Diag. 0.40E+00 7.2 0.00019588 -4911.6671178925 -7.87E-04
11 Broy./Diag. 0.40E+00 6.9 0.00019719 -4911.6664439579 6.74E-04
12 Broy./Diag. 0.40E+00 7.6 0.00017591 -4911.6671706041 -7.27E-04
13 Broy./Diag. 0.40E+00 7.3 0.00009996 -4911.6669917404 1.79E-04
14 Broy./Diag. 0.40E+00 9.9 0.00008449 -4911.6671700909 -1.78E-04
15 Broy./Diag. 0.40E+00 7.7 0.00007367 -4911.6675061129 -3.36E-04
16 Broy./Diag. 0.40E+00 10.0 0.00004196 -4911.6674296820 7.64E-05
17 Broy./Diag. 0.40E+00 9.1 0.00002738 -4911.6675257721 -9.61E-05
18 Broy./Diag. 0.40E+00 7.3 0.00002160 -4911.6675970893 -7.13E-05
19 Broy./Diag. 0.40E+00 6.9 0.00001883 -4911.6676532018 -5.61E-05
20 Broy./Diag. 0.40E+00 7.3 0.00001373 -4911.6676169043 3.63E-05
21 Broy./Diag. 0.40E+00 7.9 0.00001141 -4911.6676840303 -6.71E-05
22 Broy./Diag. 0.40E+00 8.3 0.00000737 -4911.6676602801 2.38E-05
23 Broy./Diag. 0.40E+00 7.1 0.00000586 -4911.6676796612 -1.94E-05
24 Broy./Diag. 0.40E+00 7.5 0.00000562 -4911.6676771316 2.53E-06
25 Broy./Diag. 0.40E+00 7.1 0.00000305 -4911.6677017169 -2.46E-05
26 Broy./Diag. 0.40E+00 7.1 0.00000305 -4911.6676895438 1.22E-05
27 Broy./Diag. 0.40E+00 6.5 0.00000353 -4911.6677017543 -1.22E-05
28 Broy./Diag. 0.40E+00 7.3 0.00000267 -4911.6676990189 2.74E-06
29 Broy./Diag. 0.40E+00 7.4 0.00000194 -4911.6676994873 -4.68E-07
30 Broy./Diag. 0.40E+00 7.1 0.00000156 -4911.6676942966 5.19E-06
31 Broy./Diag. 0.40E+00 6.5 0.00000130 -4911.6677028835 -8.59E-06
32 Broy./Diag. 0.40E+00 7.3 0.00000094 -4911.6676927794 1.01E-05
*** SCF run converged in 32 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008185315187
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.92887429733446
Hartree energy: 1781.37477847600076
Exchange-correlation energy: -779.64833843056044
Electronic entropic energy: -0.23266649084204
Fermi energy: 0.08875205868074
Total energy: -4911.66769277944240
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.667688047834417
MD| ***************************************************************************
MD| Step number 67
MD| Time [fs] 134.000000
MD| Conserved quantity [hartree] -0.491127478332E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 245.383724 314.137660
MD| Energy drift per atom [K] 0.928779085980E+02 0.312123230536E+02
MD| Potential energy [hartree] -0.491166768805E+04 -0.491166551666E+04
MD| Kinetic energy [hartree] 0.392904727991E+00 0.360960962634E+00
MD| Temperature [K] 1046.998752 961.876126
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.01694932 -4911.6634582258 -4.91E+03
2 Broy./Diag. 0.40E+00 7.3 0.01283796 -4911.5961651491 6.73E-02
3 Broy./Diag. 0.40E+00 6.9 0.01386928 -4911.6407401613 -4.46E-02
4 Broy./Diag. 0.40E+00 6.5 0.00866013 -4911.6630629822 -2.23E-02
5 Broy./Diag. 0.40E+00 7.2 0.00933926 -4911.6651203352 -2.06E-03
6 Broy./Diag. 0.40E+00 7.9 0.00603905 -4911.6453260053 1.98E-02
7 Broy./Diag. 0.40E+00 6.9 0.00095888 -4911.6682031709 -2.29E-02
8 Broy./Diag. 0.40E+00 7.1 0.00078684 -4911.6630538982 5.15E-03
9 Broy./Diag. 0.40E+00 7.1 0.00051684 -4911.6640627167 -1.01E-03
10 Broy./Diag. 0.40E+00 7.7 0.00033775 -4911.6651889118 -1.13E-03
11 Broy./Diag. 0.40E+00 7.1 0.00010356 -4911.6637615049 1.43E-03
12 Broy./Diag. 0.40E+00 6.9 0.00008565 -4911.6645899528 -8.28E-04
13 Broy./Diag. 0.40E+00 7.0 0.00007078 -4911.6648065522 -2.17E-04
14 Broy./Diag. 0.40E+00 7.4 0.00010405 -4911.6647199800 8.66E-05
15 Broy./Diag. 0.40E+00 7.3 0.00008320 -4911.6653313115 -6.11E-04
16 Broy./Diag. 0.40E+00 6.9 0.00006081 -4911.6653127169 1.86E-05
17 Broy./Diag. 0.40E+00 7.3 0.00003251 -4911.6652132049 9.95E-05
18 Broy./Diag. 0.40E+00 7.3 0.00001894 -4911.6654810009 -2.68E-04
19 Broy./Diag. 0.40E+00 7.1 0.00001718 -4911.6654468345 3.42E-05
20 Broy./Diag. 0.40E+00 7.6 0.00001428 -4911.6654904960 -4.37E-05
21 Broy./Diag. 0.40E+00 6.9 0.00001243 -4911.6655199796 -2.95E-05
22 Broy./Diag. 0.40E+00 7.5 0.00000894 -4911.6655293821 -9.40E-06
23 Broy./Diag. 0.40E+00 7.0 0.00000617 -4911.6655243281 5.05E-06
24 Broy./Diag. 0.40E+00 6.9 0.00000309 -4911.6655453103 -2.10E-05
25 Broy./Diag. 0.40E+00 6.9 0.00000366 -4911.6655494911 -4.18E-06
26 Broy./Diag. 0.40E+00 7.0 0.00000357 -4911.6655432688 6.22E-06
27 Broy./Diag. 0.40E+00 7.1 0.00000422 -4911.6655509294 -7.66E-06
28 Broy./Diag. 0.40E+00 7.3 0.00000332 -4911.6655531824 -2.25E-06
29 Broy./Diag. 0.40E+00 7.3 0.00000263 -4911.6655441653 9.02E-06
30 Broy./Diag. 0.40E+00 7.3 0.00000198 -4911.6655456483 -1.48E-06
31 Broy./Diag. 0.40E+00 7.2 0.00000153 -4911.6655505908 -4.94E-06
32 Broy./Diag. 0.40E+00 7.1 0.00000105 -4911.6655380978 1.25E-05
33 Broy./Diag. 0.40E+00 7.1 0.00000100 -4911.6655433137 -5.22E-06
34 Broy./Diag. 0.40E+00 7.5 0.00000089 -4911.6655402362 3.08E-06
*** SCF run converged in 34 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008185106755
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.90675834844660
Hartree energy: 1781.38633810318333
Exchange-correlation energy: -779.63556142700122
Electronic entropic energy: -0.23273459981276
Fermi energy: 0.08872164932012
Total energy: -4911.66554023617573
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.665531448856200
MD| ***************************************************************************
MD| Step number 68
MD| Time [fs] 136.000000
MD| Conserved quantity [hartree] -0.491127836004E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 252.404646 313.229821
MD| Energy drift per atom [K] 0.854473881223E+02 0.320098975399E+02
MD| Potential energy [hartree] -0.491166553145E+04 -0.491166551688E+04
MD| Kinetic energy [hartree] 0.387171403903E+00 0.361346410300E+00
MD| Temperature [K] 1031.720791 962.903253
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.01602924 -4911.6611005765 -4.91E+03
2 Broy./Diag. 0.40E+00 7.3 0.01841157 -4911.5909083009 7.02E-02
3 Broy./Diag. 0.40E+00 6.9 0.01919889 -4911.6493375905 -5.84E-02
4 Broy./Diag. 0.40E+00 7.0 0.00841763 -4911.6544171850 -5.08E-03
5 Broy./Diag. 0.40E+00 7.4 0.00774634 -4911.6644697113 -1.01E-02
6 Broy./Diag. 0.40E+00 7.1 0.00543599 -4911.6445615813 1.99E-02
7 Broy./Diag. 0.40E+00 6.8 0.00176132 -4911.6671602606 -2.26E-02
8 Broy./Diag. 0.40E+00 7.1 0.00110856 -4911.6578973799 9.26E-03
9 Broy./Diag. 0.40E+00 7.0 0.00051200 -4911.6613508660 -3.45E-03
10 Broy./Diag. 0.40E+00 7.2 0.00030480 -4911.6634789637 -2.13E-03
11 Broy./Diag. 0.40E+00 7.0 0.00011065 -4911.6614813644 2.00E-03
12 Broy./Diag. 0.40E+00 7.2 0.00010385 -4911.6620675653 -5.86E-04
13 Broy./Diag. 0.40E+00 7.1 0.00010707 -4911.6622432208 -1.76E-04
14 Broy./Diag. 0.40E+00 7.1 0.00009968 -4911.6626063883 -3.63E-04
15 Broy./Diag. 0.40E+00 7.5 0.00006675 -4911.6622705254 3.36E-04
16 Broy./Diag. 0.40E+00 6.9 0.00003964 -4911.6629491451 -6.79E-04
17 Broy./Diag. 0.40E+00 7.2 0.00002328 -4911.6626895234 2.60E-04
18 Broy./Diag. 0.40E+00 7.3 0.00001914 -4911.6629454039 -2.56E-04
19 Broy./Diag. 0.40E+00 7.0 0.00002097 -4911.6629331573 1.22E-05
20 Broy./Diag. 0.40E+00 7.2 0.00001925 -4911.6630126936 -7.95E-05
21 Broy./Diag. 0.40E+00 6.8 0.00001481 -4911.6629549890 5.77E-05
22 Broy./Diag. 0.40E+00 7.3 0.00000634 -4911.6630455644 -9.06E-05
23 Broy./Diag. 0.40E+00 7.1 0.00000549 -4911.6630263561 1.92E-05
24 Broy./Diag. 0.40E+00 7.1 0.00000513 -4911.6630379487 -1.16E-05
25 Broy./Diag. 0.40E+00 6.9 0.00000336 -4911.6630461761 -8.23E-06
26 Broy./Diag. 0.40E+00 7.3 0.00000509 -4911.6630437961 2.38E-06
27 Broy./Diag. 0.40E+00 7.6 0.00000390 -4911.6630280812 1.57E-05
28 Broy./Diag. 0.40E+00 6.8 0.00000261 -4911.6630448291 -1.67E-05
29 Broy./Diag. 0.40E+00 7.8 0.00000177 -4911.6630342534 1.06E-05
30 Broy./Diag. 0.40E+00 7.1 0.00000168 -4911.6630354355 -1.18E-06
31 Broy./Diag. 0.40E+00 7.1 0.00000123 -4911.6630347239 7.12E-07
32 Broy./Diag. 0.40E+00 7.6 0.00000155 -4911.6630331792 1.54E-06
33 Broy./Diag. 0.40E+00 6.9 0.00000170 -4911.6630266542 6.53E-06
34 Broy./Diag. 0.40E+00 7.2 0.00000100 -4911.6630331141 -6.46E-06
*** SCF run converged in 34 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008185131286
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.88652692307096
Hartree energy: 1781.39680353326708
Exchange-correlation energy: -779.62319068141232
Electronic entropic energy: -0.23283221176513
Fermi energy: 0.08869100351089
Total energy: -4911.66303311406955
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.663022923837161
MD| ***************************************************************************
MD| Step number 69
MD| Time [fs] 138.000000
MD| Conserved quantity [hartree] -0.491127790540E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 251.079869 312.329097
MD| Energy drift per atom [K] 0.863918943879E+02 0.327980424218E+02
MD| Potential energy [hartree] -0.491166302292E+04 -0.491166548074E+04
MD| Kinetic energy [hartree] 0.385117522578E+00 0.361690919174E+00
MD| Temperature [K] 1026.247680 963.821288
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.01614016 -4911.6592315063 -4.91E+03
2 Broy./Diag. 0.40E+00 8.7 0.01624710 -4911.5830611946 7.62E-02
3 Broy./Diag. 0.40E+00 7.3 0.01809557 -4911.6490434037 -6.60E-02
4 Broy./Diag. 0.40E+00 6.8 0.00860301 -4911.6607804300 -1.17E-02
5 Broy./Diag. 0.40E+00 7.2 0.00749307 -4911.6529918012 7.79E-03
6 Broy./Diag. 0.40E+00 7.1 0.00519228 -4911.6570603706 -4.07E-03
7 Broy./Diag. 0.40E+00 6.9 0.00130567 -4911.6648146958 -7.75E-03
8 Broy./Diag. 0.40E+00 7.6 0.00084890 -4911.6524006579 1.24E-02
9 Broy./Diag. 0.40E+00 6.7 0.00033460 -4911.6607473387 -8.35E-03
10 Broy./Diag. 0.40E+00 6.9 0.00028209 -4911.6599487684 7.99E-04
11 Broy./Diag. 0.40E+00 7.2 0.00019144 -4911.6596413733 3.07E-04
12 Broy./Diag. 0.40E+00 6.8 0.00011095 -4911.6596096915 3.17E-05
13 Broy./Diag. 0.40E+00 6.8 0.00008357 -4911.6604024211 -7.93E-04
14 Broy./Diag. 0.40E+00 7.5 0.00009229 -4911.6599757763 4.27E-04
15 Broy./Diag. 0.40E+00 6.9 0.00009628 -4911.6607791860 -8.03E-04
16 Broy./Diag. 0.40E+00 7.3 0.00006248 -4911.6605504233 2.29E-04
17 Broy./Diag. 0.40E+00 7.1 0.00002517 -4911.6607582465 -2.08E-04
18 Broy./Diag. 0.40E+00 7.1 0.00002722 -4911.6607830870 -2.48E-05
19 Broy./Diag. 0.40E+00 8.1 0.00001651 -4911.6608859275 -1.03E-04
20 Broy./Diag. 0.40E+00 6.9 0.00001300 -4911.6608535811 3.23E-05
21 Broy./Diag. 0.40E+00 7.7 0.00001453 -4911.6609375924 -8.40E-05
22 Broy./Diag. 0.40E+00 7.2 0.00001041 -4911.6608866252 5.10E-05
23 Broy./Diag. 0.40E+00 7.5 0.00000744 -4911.6609245682 -3.79E-05
24 Broy./Diag. 0.40E+00 7.1 0.00000572 -4911.6609129713 1.16E-05
25 Broy./Diag. 0.40E+00 7.7 0.00000497 -4911.6609090747 3.90E-06
26 Broy./Diag. 0.40E+00 7.2 0.00000291 -4911.6609181025 -9.03E-06
27 Broy./Diag. 0.40E+00 7.3 0.00000410 -4911.6609226296 -4.53E-06
28 Broy./Diag. 0.40E+00 7.1 0.00000390 -4911.6609024347 2.02E-05
29 Broy./Diag. 0.40E+00 6.7 0.00000276 -4911.6609179405 -1.55E-05
30 Broy./Diag. 0.40E+00 7.5 0.00000206 -4911.6609113340 6.61E-06
31 Broy./Diag. 0.40E+00 7.0 0.00000176 -4911.6609042320 7.10E-06
32 Broy./Diag. 0.40E+00 6.8 0.00000094 -4911.6609078305 -3.60E-06
*** SCF run converged in 32 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008184371609
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.86343041012924
Hartree energy: 1781.40901015845611
Exchange-correlation energy: -779.61005537251413
Electronic entropic energy: -0.23295238067036
Fermi energy: 0.08865325951663
Total energy: -4911.66090783046639
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.660894498895686
MD| ***************************************************************************
MD| Step number 70
MD| Time [fs] 140.000000
MD| Conserved quantity [hartree] -0.491128154446E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 239.465554 311.288190
MD| Energy drift per atom [K] 0.788318706596E+02 0.334556685394E+02
MD| Potential energy [hartree] -0.491166089450E+04 -0.491166541522E+04
MD| Kinetic energy [hartree] 0.379350035368E+00 0.361943192262E+00
MD| Temperature [K] 1010.878682 964.493537
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.01350811 -4911.6577015941 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.01728619 -4911.5622926798 9.54E-02
3 Broy./Diag. 0.40E+00 6.7 0.01843968 -4911.6783066377 -1.16E-01
4 Broy./Diag. 0.40E+00 7.1 0.00813928 -4911.6344048236 4.39E-02
5 Broy./Diag. 0.40E+00 7.0 0.00661615 -4911.6528522055 -1.84E-02
6 Broy./Diag. 0.40E+00 7.4 0.00467251 -4911.6630896788 -1.02E-02
7 Broy./Diag. 0.40E+00 7.3 0.00153550 -4911.6628845632 2.05E-04
8 Broy./Diag. 0.40E+00 7.3 0.00091613 -4911.6494344851 1.35E-02
9 Broy./Diag. 0.40E+00 7.0 0.00048313 -4911.6589580859 -9.52E-03
10 Broy./Diag. 0.40E+00 7.2 0.00028110 -4911.6582594184 6.99E-04
11 Broy./Diag. 0.40E+00 7.2 0.00015236 -4911.6576154039 6.44E-04
12 Broy./Diag. 0.40E+00 6.9 0.00017491 -4911.6581154351 -5.00E-04
13 Broy./Diag. 0.40E+00 7.1 0.00018289 -4911.6583675097 -2.52E-04
14 Broy./Diag. 0.40E+00 7.5 0.00013971 -4911.6586259147 -2.58E-04
15 Broy./Diag. 0.40E+00 7.0 0.00007242 -4911.6584617246 1.64E-04
16 Broy./Diag. 0.40E+00 7.3 0.00005869 -4911.6592995593 -8.38E-04
17 Broy./Diag. 0.40E+00 7.6 0.00003802 -4911.6589184711 3.81E-04
18 Broy./Diag. 0.40E+00 7.1 0.00002668 -4911.6591437826 -2.25E-04
19 Broy./Diag. 0.40E+00 7.1 0.00002281 -4911.6592004890 -5.67E-05
20 Broy./Diag. 0.40E+00 6.8 0.00002268 -4911.6592512305 -5.07E-05
21 Broy./Diag. 0.40E+00 7.1 0.00001752 -4911.6591967003 5.45E-05
22 Broy./Diag. 0.40E+00 6.6 0.00000662 -4911.6593038757 -1.07E-04
23 Broy./Diag. 0.40E+00 6.9 0.00000449 -4911.6592658839 3.80E-05
24 Broy./Diag. 0.40E+00 6.9 0.00000556 -4911.6592811007 -1.52E-05
25 Broy./Diag. 0.40E+00 7.0 0.00000375 -4911.6592774470 3.65E-06
26 Broy./Diag. 0.40E+00 7.7 0.00000581 -4911.6592874556 -1.00E-05
27 Broy./Diag. 0.40E+00 6.9 0.00000542 -4911.6592590226 2.84E-05
28 Broy./Diag. 0.40E+00 6.9 0.00000295 -4911.6592770597 -1.80E-05
29 Broy./Diag. 0.40E+00 7.0 0.00000135 -4911.6592738727 3.19E-06
30 Broy./Diag. 0.40E+00 6.8 0.00000206 -4911.6592657082 8.16E-06
31 Broy./Diag. 0.40E+00 6.8 0.00000140 -4911.6592621284 3.58E-06
32 Broy./Diag. 0.40E+00 6.9 0.00000146 -4911.6592655623 -3.43E-06
33 Broy./Diag. 0.40E+00 7.1 0.00000200 -4911.6592511102 1.45E-05
34 Broy./Diag. 0.40E+00 7.4 0.00000155 -4911.6592597424 -8.63E-06
35 Broy./Diag. 0.40E+00 7.1 0.00000079 -4911.6592576600 2.08E-06
*** SCF run converged in 35 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008183133164
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.83615022943286
Hartree energy: 1781.42392020510806
Exchange-correlation energy: -779.59592209311268
Electronic entropic energy: -0.23306531770879
Fermi energy: 0.08860208804497
Total energy: -4911.65925766002783
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.659251029745064
MD| ***************************************************************************
MD| Step number 71
MD| Time [fs] 142.000000
MD| Conserved quantity [hartree] -0.491127709933E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 256.251953 310.513031
MD| Energy drift per atom [K] 0.880664712252E+02 0.342248347745E+02
MD| Potential energy [hartree] -0.491165925103E+04 -0.491166532840E+04
MD| Kinetic energy [hartree] 0.382151695980E+00 0.362227819075E+00
MD| Temperature [K] 1018.344449 965.252000
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.01201181 -4911.6566298041 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.01763491 -4911.5523939321 1.04E-01
3 Broy./Diag. 0.40E+00 6.9 0.01848312 -4911.7051363345 -1.53E-01
4 Broy./Diag. 0.40E+00 7.3 0.01337067 -4911.6065127748 9.86E-02
5 Broy./Diag. 0.40E+00 7.7 0.00848338 -4911.6576954763 -5.12E-02
6 Broy./Diag. 0.40E+00 7.0 0.00416915 -4911.6598068666 -2.11E-03
7 Broy./Diag. 0.40E+00 7.5 0.00118502 -4911.6613377967 -1.53E-03
8 Broy./Diag. 0.40E+00 7.1 0.00100544 -4911.6493812877 1.20E-02
9 Broy./Diag. 0.40E+00 7.7 0.00051299 -4911.6578897300 -8.51E-03
10 Broy./Diag. 0.40E+00 7.1 0.00031014 -4911.6570295146 8.60E-04
11 Broy./Diag. 0.40E+00 7.4 0.00013505 -4911.6565515754 4.78E-04
12 Broy./Diag. 0.40E+00 7.1 0.00019236 -4911.6574567051 -9.05E-04
13 Broy./Diag. 0.40E+00 7.1 0.00017936 -4911.6570951845 3.62E-04
14 Broy./Diag. 0.40E+00 7.2 0.00011943 -4911.6574936903 -3.99E-04
15 Broy./Diag. 0.40E+00 7.3 0.00004836 -4911.6576730655 -1.79E-04
16 Broy./Diag. 0.40E+00 6.9 0.00005558 -4911.6581495609 -4.76E-04
17 Broy./Diag. 0.40E+00 7.5 0.00003526 -4911.6579401290 2.09E-04
18 Broy./Diag. 0.40E+00 7.1 0.00003332 -4911.6581300914 -1.90E-04
19 Broy./Diag. 0.40E+00 6.7 0.00002117 -4911.6582310653 -1.01E-04
20 Broy./Diag. 0.40E+00 7.3 0.00002104 -4911.6582235959 7.47E-06
21 Broy./Diag. 0.40E+00 6.6 0.00001546 -4911.6581963883 2.72E-05
22 Broy./Diag. 0.40E+00 7.3 0.00000685 -4911.6582860731 -8.97E-05
23 Broy./Diag. 0.40E+00 7.1 0.00000409 -4911.6582377913 4.83E-05
24 Broy./Diag. 0.40E+00 7.4 0.00000407 -4911.6582553774 -1.76E-05
25 Broy./Diag. 0.40E+00 7.1 0.00000380 -4911.6582686146 -1.32E-05
26 Broy./Diag. 0.40E+00 7.2 0.00000626 -4911.6582525330 1.61E-05
27 Broy./Diag. 0.40E+00 7.3 0.00000473 -4911.6582377090 1.48E-05
28 Broy./Diag. 0.40E+00 7.2 0.00000248 -4911.6582569425 -1.92E-05
29 Broy./Diag. 0.40E+00 7.0 0.00000163 -4911.6582391739 1.78E-05
30 Broy./Diag. 0.40E+00 7.1 0.00000153 -4911.6582409011 -1.73E-06
31 Broy./Diag. 0.40E+00 7.2 0.00000125 -4911.6582392628 1.64E-06
32 Broy./Diag. 0.40E+00 7.4 0.00000165 -4911.6582328195 6.44E-06
33 Broy./Diag. 0.40E+00 7.1 0.00000210 -4911.6582276766 5.14E-06
34 Broy./Diag. 0.40E+00 7.9 0.00000129 -4911.6582340928 -6.42E-06
35 Broy./Diag. 0.40E+00 7.3 0.00000104 -4911.6582252438 8.85E-06
36 Broy./Diag. 0.40E+00 7.1 0.00000051 -4911.6582269319 -1.69E-06
*** SCF run converged in 36 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008181274776
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.80421761839352
Hartree energy: 1781.44169945184285
Exchange-correlation energy: -779.58064679599420
Electronic entropic energy: -0.23315650406214
Fermi energy: 0.08853872534544
Total energy: -4911.65822693185328
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.658224681524189
MD| ***************************************************************************
MD| Step number 72
MD| Time [fs] 144.000000
MD| Conserved quantity [hartree] -0.491126555307E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 267.166133 309.910991
MD| Energy drift per atom [K] 0.112053423041E+03 0.353057873893E+02
MD| Potential energy [hartree] -0.491165822468E+04 -0.491166522974E+04
MD| Kinetic energy [hartree] 0.392671609311E+00 0.362650649495E+00
MD| Temperature [K] 1046.377546 966.378744
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.01500640 -4911.6562122570 -4.91E+03
2 Broy./Diag. 0.40E+00 6.9 0.02052753 -4911.5433980441 1.13E-01
3 Broy./Diag. 0.40E+00 7.1 0.02184881 -4911.7238483727 -1.80E-01
4 Broy./Diag. 0.40E+00 6.9 0.00932252 -4911.5924429809 1.31E-01
5 Broy./Diag. 0.40E+00 7.1 0.00724114 -4911.6645193904 -7.21E-02
6 Broy./Diag. 0.40E+00 7.0 0.00516157 -4911.6533109391 1.12E-02
7 Broy./Diag. 0.40E+00 7.1 0.00154910 -4911.6603085955 -7.00E-03
8 Broy./Diag. 0.40E+00 7.1 0.00096551 -4911.6520883503 8.22E-03
9 Broy./Diag. 0.40E+00 7.1 0.00052463 -4911.6555731194 -3.48E-03
10 Broy./Diag. 0.40E+00 6.9 0.00030058 -4911.6577319412 -2.16E-03
11 Broy./Diag. 0.40E+00 7.4 0.00016407 -4911.6556882416 2.04E-03
12 Broy./Diag. 0.40E+00 7.5 0.00014933 -4911.6569978304 -1.31E-03
13 Broy./Diag. 0.40E+00 7.1 0.00015149 -4911.6565795438 4.18E-04
14 Broy./Diag. 0.40E+00 7.1 0.00014471 -4911.6570849665 -5.05E-04
15 Broy./Diag. 0.40E+00 6.9 0.00007050 -4911.6571322851 -4.73E-05
16 Broy./Diag. 0.40E+00 7.0 0.00005283 -4911.6578554715 -7.23E-04
17 Broy./Diag. 0.40E+00 6.9 0.00002538 -4911.6574588485 3.97E-04
18 Broy./Diag. 0.40E+00 7.0 0.00002308 -4911.6578418263 -3.83E-04
19 Broy./Diag. 0.40E+00 6.9 0.00001714 -4911.6577744507 6.74E-05
20 Broy./Diag. 0.40E+00 7.7 0.00002155 -4911.6578543761 -7.99E-05
21 Broy./Diag. 0.40E+00 7.0 0.00001681 -4911.6578247222 2.97E-05
22 Broy./Diag. 0.40E+00 7.1 0.00000770 -4911.6578991609 -7.44E-05
23 Broy./Diag. 0.40E+00 7.1 0.00000479 -4911.6578589409 4.02E-05
24 Broy./Diag. 0.40E+00 7.0 0.00000344 -4911.6578813365 -2.24E-05
25 Broy./Diag. 0.40E+00 7.1 0.00000258 -4911.6578820677 -7.31E-07
26 Broy./Diag. 0.40E+00 6.9 0.00000618 -4911.6578707540 1.13E-05
27 Broy./Diag. 0.40E+00 8.6 0.00000531 -4911.6578629559 7.80E-06
28 Broy./Diag. 0.40E+00 7.1 0.00000266 -4911.6578744024 -1.14E-05
29 Broy./Diag. 0.40E+00 10.3 0.00000139 -4911.6578568361 1.76E-05
30 Broy./Diag. 0.40E+00 8.7 0.00000137 -4911.6578592045 -2.37E-06
31 Broy./Diag. 0.40E+00 12.1 0.00000088 -4911.6578533443 5.86E-06
*** SCF run converged in 31 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008178976792
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.76810015833007
Hartree energy: 1781.46213157601687
Exchange-correlation energy: -779.56449933737190
Electronic entropic energy: -0.23324503658359
Fermi energy: 0.08846559919725
Total energy: -4911.65785334425345
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.657841012203789
MD| ***************************************************************************
MD| Step number 73
MD| Time [fs] 146.000000
MD| Conserved quantity [hartree] -0.491126568855E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 240.904025 308.965690
MD| Energy drift per atom [K] 0.111771965160E+03 0.363532692765E+02
MD| Potential energy [hartree] -0.491165784101E+04 -0.491166512852E+04
MD| Kinetic energy [hartree] 0.392152458571E+00 0.363054783866E+00
MD| Temperature [K] 1044.994131 967.455667
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.01593460 -4911.6560983687 -4.91E+03
2 Broy./Diag. 0.40E+00 7.3 0.02154560 -4911.5339389414 1.22E-01
3 Broy./Diag. 0.40E+00 7.1 0.02196395 -4911.7536554942 -2.20E-01
4 Broy./Diag. 0.40E+00 7.9 0.01304372 -4911.5793915048 1.74E-01
5 Broy./Diag. 0.40E+00 7.1 0.00665950 -4911.6612576770 -8.19E-02
6 Broy./Diag. 0.40E+00 6.9 0.00369732 -4911.6639556728 -2.70E-03
7 Broy./Diag. 0.40E+00 7.5 0.00075434 -4911.6573453262 6.61E-03
8 Broy./Diag. 0.40E+00 7.2 0.00060114 -4911.6546370650 2.71E-03
9 Broy./Diag. 0.40E+00 7.5 0.00051015 -4911.6563024336 -1.67E-03
10 Broy./Diag. 0.40E+00 7.0 0.00037899 -4911.6575058418 -1.20E-03
11 Broy./Diag. 0.40E+00 6.9 0.00010907 -4911.6557985991 1.71E-03
12 Broy./Diag. 0.40E+00 7.3 0.00008676 -4911.6567597172 -9.61E-04
13 Broy./Diag. 0.40E+00 7.5 0.00008912 -4911.6567181639 4.16E-05
14 Broy./Diag. 0.40E+00 6.8 0.00008783 -4911.6568443357 -1.26E-04
15 Broy./Diag. 0.40E+00 7.5 0.00009952 -4911.6576233099 -7.79E-04
16 Broy./Diag. 0.40E+00 7.1 0.00008877 -4911.6577290179 -1.06E-04
17 Broy./Diag. 0.40E+00 7.1 0.00004417 -4911.6573763797 3.53E-04
18 Broy./Diag. 0.40E+00 8.2 0.00001922 -4911.6577146042 -3.38E-04
19 Broy./Diag. 0.40E+00 7.0 0.00001389 -4911.6577376254 -2.30E-05
20 Broy./Diag. 0.40E+00 8.3 0.00001540 -4911.6577194863 1.81E-05
21 Broy./Diag. 0.40E+00 9.1 0.00000869 -4911.6578158341 -9.63E-05
22 Broy./Diag. 0.40E+00 8.4 0.00001642 -4911.6577818760 3.40E-05
23 Broy./Diag. 0.40E+00 9.9 0.00001188 -4911.6577163369 6.55E-05
24 Broy./Diag. 0.40E+00 7.3 0.00000290 -4911.6577760707 -5.97E-05
25 Broy./Diag. 0.40E+00 7.1 0.00000244 -4911.6577748905 1.18E-06
26 Broy./Diag. 0.40E+00 7.2 0.00000477 -4911.6577640264 1.09E-05
27 Broy./Diag. 0.40E+00 7.2 0.00000317 -4911.6577740489 -1.00E-05
28 Broy./Diag. 0.40E+00 7.3 0.00000345 -4911.6577648742 9.17E-06
29 Broy./Diag. 0.40E+00 8.4 0.00000327 -4911.6577536681 1.12E-05
30 Broy./Diag. 0.40E+00 7.3 0.00000184 -4911.6577601450 -6.48E-06
31 Broy./Diag. 0.40E+00 6.8 0.00000192 -4911.6577511941 8.95E-06
32 Broy./Diag. 0.40E+00 7.1 0.00000110 -4911.6577509729 2.21E-07
33 Broy./Diag. 0.40E+00 7.1 0.00000108 -4911.6577433259 7.65E-06
34 Broy./Diag. 0.40E+00 7.3 0.00000099 -4911.6577440288 -7.03E-07
*** SCF run converged in 34 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008176637323
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.73498144019504
Hartree energy: 1781.48059950221841
Exchange-correlation energy: -779.54965236671762
Electronic entropic energy: -0.23333186233765
Fermi energy: 0.08839498393846
Total energy: -4911.65774402879742
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.657740549243499
MD| ***************************************************************************
MD| Step number 74
MD| Time [fs] 148.000000
MD| Conserved quantity [hartree] -0.491127928234E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 262.489434 308.337633
MD| Energy drift per atom [K] 0.835313578888E+02 0.369908110145E+02
MD| Potential energy [hartree] -0.491165774055E+04 -0.491166502868E+04
MD| Kinetic energy [hartree] 0.378458211771E+00 0.363262938297E+00
MD| Temperature [K] 1008.502182 968.010350
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.6 0.01802386 -4911.6560010599 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.01674367 -4911.5492265370 1.07E-01
3 Broy./Diag. 0.40E+00 6.8 0.02069659 -4911.7441634168 -1.95E-01
4 Broy./Diag. 0.40E+00 7.4 0.01387726 -4911.5757257594 1.68E-01
5 Broy./Diag. 0.40E+00 7.1 0.00567100 -4911.6612272756 -8.55E-02
6 Broy./Diag. 0.40E+00 7.0 0.00358316 -4911.6722715767 -1.10E-02
7 Broy./Diag. 0.40E+00 7.1 0.00235943 -4911.6539960560 1.83E-02
8 Broy./Diag. 0.40E+00 7.5 0.00135824 -4911.6578966257 -3.90E-03
9 Broy./Diag. 0.40E+00 7.7 0.00025128 -4911.6557870170 2.11E-03
10 Broy./Diag. 0.40E+00 7.8 0.00019089 -4911.6574829032 -1.70E-03
11 Broy./Diag. 0.40E+00 7.3 0.00012671 -4911.6558930228 1.59E-03
12 Broy./Diag. 0.40E+00 7.5 0.00012273 -4911.6571700069 -1.28E-03
13 Broy./Diag. 0.40E+00 6.8 0.00011884 -4911.6567034268 4.67E-04
14 Broy./Diag. 0.40E+00 6.8 0.00010576 -4911.6570002241 -2.97E-04
15 Broy./Diag. 0.40E+00 7.1 0.00006297 -4911.6573815601 -3.81E-04
16 Broy./Diag. 0.40E+00 7.1 0.00004088 -4911.6576935193 -3.12E-04
17 Broy./Diag. 0.40E+00 6.8 0.00003769 -4911.6573783957 3.15E-04
18 Broy./Diag. 0.40E+00 7.1 0.00002777 -4911.6577485013 -3.70E-04
19 Broy./Diag. 0.40E+00 7.1 0.00002104 -4911.6576796679 6.88E-05
20 Broy./Diag. 0.40E+00 7.1 0.00001148 -4911.6577119930 -3.23E-05
21 Broy./Diag. 0.40E+00 7.1 0.00000776 -4911.6577555571 -4.36E-05
22 Broy./Diag. 0.40E+00 7.5 0.00000794 -4911.6577749305 -1.94E-05
23 Broy./Diag. 0.40E+00 6.9 0.00000715 -4911.6577268543 4.81E-05
24 Broy./Diag. 0.40E+00 7.3 0.00000572 -4911.6577706801 -4.38E-05
25 Broy./Diag. 0.40E+00 7.3 0.00000353 -4911.6577572337 1.34E-05
26 Broy./Diag. 0.40E+00 6.9 0.00000354 -4911.6577554736 1.76E-06
27 Broy./Diag. 0.40E+00 6.9 0.00000227 -4911.6577554698 3.71E-09
28 Broy./Diag. 0.40E+00 7.1 0.00000226 -4911.6577527927 2.68E-06
29 Broy./Diag. 0.40E+00 6.8 0.00000221 -4911.6577400569 1.27E-05
30 Broy./Diag. 0.40E+00 6.9 0.00000184 -4911.6577442135 -4.16E-06
31 Broy./Diag. 0.40E+00 7.1 0.00000160 -4911.6577382375 5.98E-06
32 Broy./Diag. 0.40E+00 7.1 0.00000132 -4911.6577349485 3.29E-06
33 Broy./Diag. 0.40E+00 7.1 0.00000096 -4911.6577285294 6.42E-06
*** SCF run converged in 33 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008175309204
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.70862817928037
Hartree energy: 1781.49492879006584
Exchange-correlation energy: -779.53752294464289
Electronic entropic energy: -0.23342182638274
Fermi energy: 0.08833297945638
Total energy: -4911.65772852943064
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.657726293839005
MD| ***************************************************************************
MD| Step number 75
MD| Time [fs] 150.000000
MD| Conserved quantity [hartree] -0.491128579954E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 244.096967 307.481091
MD| Energy drift per atom [K] 0.699920906317E+02 0.374308280761E+02
MD| Potential energy [hartree] -0.491165772629E+04 -0.491166493132E+04
MD| Kinetic energy [hartree] 0.371926749755E+00 0.363378455783E+00
MD| Temperature [K] 991.097371 968.318177
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.02194629 -4911.6558877856 -4.91E+03
2 Broy./Diag. 0.40E+00 7.7 0.01575951 -4911.5744865830 8.14E-02
3 Broy./Diag. 0.40E+00 6.9 0.01970073 -4911.7109764881 -1.36E-01
4 Broy./Diag. 0.40E+00 7.3 0.01343691 -4911.5960845817 1.15E-01
5 Broy./Diag. 0.40E+00 7.2 0.00683821 -4911.6570764854 -6.10E-02
6 Broy./Diag. 0.40E+00 6.8 0.00492855 -4911.6790050358 -2.19E-02
7 Broy./Diag. 0.40E+00 7.2 0.00196429 -4911.6530480683 2.60E-02
8 Broy./Diag. 0.40E+00 7.2 0.00098973 -4911.6565652703 -3.52E-03
9 Broy./Diag. 0.40E+00 7.0 0.00021033 -4911.6559666110 5.99E-04
10 Broy./Diag. 0.40E+00 7.5 0.00016835 -4911.6572721961 -1.31E-03
11 Broy./Diag. 0.40E+00 7.2 0.00010168 -4911.6559362594 1.34E-03
12 Broy./Diag. 0.40E+00 7.2 0.00009621 -4911.6571719149 -1.24E-03
13 Broy./Diag. 0.40E+00 7.1 0.00010404 -4911.6566302766 5.42E-04
14 Broy./Diag. 0.40E+00 7.2 0.00009734 -4911.6571545921 -5.24E-04
15 Broy./Diag. 0.40E+00 7.3 0.00005355 -4911.6573510267 -1.96E-04
16 Broy./Diag. 0.40E+00 7.0 0.00004242 -4911.6576270539 -2.76E-04
17 Broy./Diag. 0.40E+00 7.7 0.00003546 -4911.6573687074 2.58E-04
18 Broy./Diag. 0.40E+00 6.9 0.00002487 -4911.6577160083 -3.47E-04
19 Broy./Diag. 0.40E+00 7.5 0.00002060 -4911.6576447469 7.13E-05
20 Broy./Diag. 0.40E+00 7.0 0.00001201 -4911.6576838393 -3.91E-05
21 Broy./Diag. 0.40E+00 7.2 0.00000757 -4911.6577407717 -5.69E-05
22 Broy./Diag. 0.40E+00 6.9 0.00000639 -4911.6577452060 -4.43E-06
23 Broy./Diag. 0.40E+00 7.3 0.00000655 -4911.6577022477 4.30E-05
24 Broy./Diag. 0.40E+00 7.4 0.00000505 -4911.6577601079 -5.79E-05
25 Broy./Diag. 0.40E+00 7.3 0.00000331 -4911.6577364600 2.36E-05
26 Broy./Diag. 0.40E+00 7.1 0.00000364 -4911.6577346468 1.81E-06
27 Broy./Diag. 0.40E+00 6.6 0.00000230 -4911.6577455165 -1.09E-05
28 Broy./Diag. 0.40E+00 6.8 0.00000197 -4911.6577341929 1.13E-05
29 Broy./Diag. 0.40E+00 7.0 0.00000194 -4911.6577172415 1.70E-05
30 Broy./Diag. 0.40E+00 7.3 0.00000162 -4911.6577309238 -1.37E-05
31 Broy./Diag. 0.40E+00 7.1 0.00000128 -4911.6577191970 1.17E-05
32 Broy./Diag. 0.40E+00 7.2 0.00000125 -4911.6577166044 2.59E-06
33 Broy./Diag. 0.40E+00 7.4 0.00000099 -4911.6577155889 1.02E-06
*** SCF run converged in 33 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008174897178
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.68681389161247
Hartree energy: 1781.50674801883042
Exchange-correlation energy: -779.52742172157173
Electronic entropic energy: -0.23351502148247
Fermi energy: 0.08827623750238
Total energy: -4911.65771558894812
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.657709500782403
MD| ***************************************************************************
MD| Step number 76
MD| Time [fs] 152.000000
MD| Conserved quantity [hartree] -0.491127835962E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 244.589882 306.653575
MD| Energy drift per atom [K] 0.854482782144E+02 0.380626366306E+02
MD| Potential energy [hartree] -0.491165770950E+04 -0.491166483630E+04
MD| Kinetic energy [hartree] 0.379349884281E+00 0.363588606158E+00
MD| Temperature [K] 1010.878280 968.878178
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.5 0.02311067 -4911.6559065077 -4.91E+03
2 Broy./Diag. 0.40E+00 7.3 0.01739448 -4911.5858840911 7.00E-02
3 Broy./Diag. 0.40E+00 7.4 0.01515588 -4911.6948759120 -1.09E-01
4 Broy./Diag. 0.40E+00 7.1 0.00863808 -4911.6111795964 8.37E-02
5 Broy./Diag. 0.40E+00 7.0 0.00770412 -4911.6544362908 -4.33E-02
6 Broy./Diag. 0.40E+00 6.9 0.00520180 -4911.6762502408 -2.18E-02
7 Broy./Diag. 0.40E+00 7.3 0.00142611 -4911.6538164557 2.24E-02
8 Broy./Diag. 0.40E+00 7.1 0.00090938 -4911.6554176692 -1.60E-03
9 Broy./Diag. 0.40E+00 7.6 0.00036385 -4911.6556122302 -1.95E-04
10 Broy./Diag. 0.40E+00 7.0 0.00022788 -4911.6574912762 -1.88E-03
11 Broy./Diag. 0.40E+00 6.9 0.00009059 -4911.6558164159 1.67E-03
12 Broy./Diag. 0.40E+00 6.7 0.00009198 -4911.6569986100 -1.18E-03
13 Broy./Diag. 0.40E+00 7.3 0.00007062 -4911.6566879673 3.11E-04
14 Broy./Diag. 0.40E+00 7.1 0.00008203 -4911.6570761315 -3.88E-04
15 Broy./Diag. 0.40E+00 7.6 0.00007009 -4911.6573625149 -2.86E-04
16 Broy./Diag. 0.40E+00 7.9 0.00005078 -4911.6576386743 -2.76E-04
17 Broy./Diag. 0.40E+00 8.0 0.00002393 -4911.6573891640 2.50E-04
18 Broy./Diag. 0.40E+00 8.0 0.00001431 -4911.6577182669 -3.29E-04
19 Broy./Diag. 0.40E+00 7.2 0.00001369 -4911.6576639975 5.43E-05
20 Broy./Diag. 0.40E+00 7.2 0.00001154 -4911.6577276990 -6.37E-05
21 Broy./Diag. 0.40E+00 7.1 0.00000824 -4911.6577463013 -1.86E-05
22 Broy./Diag. 0.40E+00 7.2 0.00000434 -4911.6577813162 -3.50E-05
23 Broy./Diag. 0.40E+00 6.9 0.00000380 -4911.6577361937 4.51E-05
24 Broy./Diag. 0.40E+00 7.3 0.00000282 -4911.6577980294 -6.18E-05
25 Broy./Diag. 0.40E+00 7.9 0.00000288 -4911.6577726076 2.54E-05
26 Broy./Diag. 0.40E+00 6.9 0.00000403 -4911.6577739444 -1.34E-06
27 Broy./Diag. 0.40E+00 6.9 0.00000298 -4911.6577745610 -6.17E-07
28 Broy./Diag. 0.40E+00 7.3 0.00000189 -4911.6577725883 1.97E-06
29 Broy./Diag. 0.40E+00 7.1 0.00000135 -4911.6577543488 1.82E-05
30 Broy./Diag. 0.40E+00 6.8 0.00000111 -4911.6577677435 -1.34E-05
31 Broy./Diag. 0.40E+00 7.7 0.00000090 -4911.6577549387 1.28E-05
*** SCF run converged in 31 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008174771647
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.66684588838689
Hartree energy: 1781.51763499114077
Exchange-correlation energy: -779.51825834570946
Electronic entropic energy: -0.23363672755592
Fermi energy: 0.08821615741907
Total energy: -4911.65775493869387
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.657745509924098
MD| ***************************************************************************
MD| Step number 77
MD| Time [fs] 154.000000
MD| Conserved quantity [hartree] -0.491127941921E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 233.805383 305.707494
MD| Energy drift per atom [K] 0.832470137933E+02 0.386494467236E+02
MD| Potential energy [hartree] -0.491165774551E+04 -0.491166474421E+04
MD| Kinetic energy [hartree] 0.378326301735E+00 0.363780004802E+00
MD| Temperature [K] 1008.150673 969.388210
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.02011466 -4911.6556029170 -4.91E+03
2 Broy./Diag. 0.40E+00 7.3 0.01533512 -4911.5894140348 6.62E-02
3 Broy./Diag. 0.40E+00 6.7 0.02517748 -4911.6808961769 -9.15E-02
4 Broy./Diag. 0.40E+00 6.7 0.01941242 -4911.6313235153 4.96E-02
5 Broy./Diag. 0.40E+00 6.6 0.00859204 -4911.6382559654 -6.93E-03
6 Broy./Diag. 0.40E+00 7.2 0.00397222 -4911.6766137433 -3.84E-02
7 Broy./Diag. 0.40E+00 7.1 0.00129826 -4911.6531710574 2.34E-02
8 Broy./Diag. 0.40E+00 7.1 0.00094207 -4911.6551607134 -1.99E-03
9 Broy./Diag. 0.40E+00 7.7 0.00035543 -4911.6546109177 5.50E-04
10 Broy./Diag. 0.40E+00 7.4 0.00019916 -4911.6571034056 -2.49E-03
11 Broy./Diag. 0.40E+00 7.2 0.00010299 -4911.6552616711 1.84E-03
12 Broy./Diag. 0.40E+00 7.3 0.00012396 -4911.6562102223 -9.49E-04
13 Broy./Diag. 0.40E+00 7.8 0.00006908 -4911.6563455957 -1.35E-04
14 Broy./Diag. 0.40E+00 7.1 0.00006512 -4911.6565782758 -2.33E-04
15 Broy./Diag. 0.40E+00 7.1 0.00005194 -4911.6568828529 -3.05E-04
16 Broy./Diag. 0.40E+00 7.7 0.00004763 -4911.6572355303 -3.53E-04
17 Broy./Diag. 0.40E+00 7.3 0.00002456 -4911.6570472578 1.88E-04
18 Broy./Diag. 0.40E+00 7.9 0.00001950 -4911.6572952110 -2.48E-04
19 Broy./Diag. 0.40E+00 7.5 0.00001175 -4911.6573678092 -7.26E-05
20 Broy./Diag. 0.40E+00 7.5 0.00001439 -4911.6573492854 1.85E-05
21 Broy./Diag. 0.40E+00 7.1 0.00001219 -4911.6574074447 -5.82E-05
22 Broy./Diag. 0.40E+00 6.7 0.00000634 -4911.6574213948 -1.40E-05
23 Broy./Diag. 0.40E+00 7.3 0.00000528 -4911.6574082167 1.32E-05
24 Broy./Diag. 0.40E+00 7.3 0.00000356 -4911.6574191929 -1.10E-05
25 Broy./Diag. 0.40E+00 7.3 0.00000280 -4911.6574382449 -1.91E-05
26 Broy./Diag. 0.40E+00 7.3 0.00000322 -4911.6574108227 2.74E-05
27 Broy./Diag. 0.40E+00 7.6 0.00000316 -4911.6574247584 -1.39E-05
28 Broy./Diag. 0.40E+00 7.2 0.00000236 -4911.6574180835 6.67E-06
29 Broy./Diag. 0.40E+00 7.1 0.00000175 -4911.6574096843 8.40E-06
30 Broy./Diag. 0.40E+00 7.3 0.00000137 -4911.6574090309 6.53E-07
31 Broy./Diag. 0.40E+00 7.2 0.00000090 -4911.6574134028 -4.37E-06
*** SCF run converged in 31 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008175144941
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.64981235476353
Hartree energy: 1781.52690288003873
Exchange-correlation energy: -779.50997701626920
Electronic entropic energy: -0.23381082627628
Fermi energy: 0.08815154187835
Total energy: -4911.65741340282329
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.657394494227447
MD| ***************************************************************************
MD| Step number 78
MD| Time [fs] 156.000000
MD| Conserved quantity [hartree] -0.491127758990E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 234.324625 304.792329
MD| Energy drift per atom [K] 0.870473475233E+02 0.392699326313E+02
MD| Potential energy [hartree] -0.491165739449E+04 -0.491166464998E+04
MD| Kinetic energy [hartree] 0.379804599223E+00 0.363985448320E+00
MD| Temperature [K] 1012.089988 969.935669
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.01768097 -4911.6546084813 -4.91E+03
2 Broy./Diag. 0.40E+00 7.2 0.01954949 -4911.5983530475 5.63E-02
3 Broy./Diag. 0.40E+00 7.4 0.03273563 -4911.6582469500 -5.99E-02
4 Broy./Diag. 0.40E+00 7.4 0.02371408 -4911.6538236780 4.42E-03
5 Broy./Diag. 0.40E+00 7.2 0.00838887 -4911.6314933539 2.23E-02
6 Broy./Diag. 0.40E+00 7.3 0.00325066 -4911.6728413189 -4.13E-02
7 Broy./Diag. 0.40E+00 6.8 0.00108899 -4911.6532532557 1.96E-02
8 Broy./Diag. 0.40E+00 7.1 0.00069600 -4911.6519366412 1.32E-03
9 Broy./Diag. 0.40E+00 7.3 0.00038250 -4911.6542877723 -2.35E-03
10 Broy./Diag. 0.40E+00 7.0 0.00027716 -4911.6551672412 -8.79E-04
11 Broy./Diag. 0.40E+00 7.3 0.00013709 -4911.6545286055 6.39E-04
12 Broy./Diag. 0.40E+00 6.7 0.00014903 -4911.6547811392 -2.53E-04
13 Broy./Diag. 0.40E+00 6.9 0.00009222 -4911.6556151499 -8.34E-04
14 Broy./Diag. 0.40E+00 7.1 0.00007334 -4911.6555748130 4.03E-05
15 Broy./Diag. 0.40E+00 7.0 0.00006433 -4911.6558584690 -2.84E-04
16 Broy./Diag. 0.40E+00 7.3 0.00004771 -4911.6563258541 -4.67E-04
17 Broy./Diag. 0.40E+00 7.5 0.00003269 -4911.6561667024 1.59E-04
18 Broy./Diag. 0.40E+00 7.5 0.00001974 -4911.6562949045 -1.28E-04
19 Broy./Diag. 0.40E+00 7.8 0.00001518 -4911.6564829687 -1.88E-04
20 Broy./Diag. 0.40E+00 7.1 0.00001366 -4911.6564051388 7.78E-05
21 Broy./Diag. 0.40E+00 6.9 0.00001196 -4911.6564658282 -6.07E-05
22 Broy./Diag. 0.40E+00 6.9 0.00000688 -4911.6564988451 -3.30E-05
23 Broy./Diag. 0.40E+00 7.1 0.00000653 -4911.6564680101 3.08E-05
24 Broy./Diag. 0.40E+00 7.2 0.00000336 -4911.6564822884 -1.43E-05
25 Broy./Diag. 0.40E+00 7.1 0.00000230 -4911.6565091316 -2.68E-05
26 Broy./Diag. 0.40E+00 7.3 0.00000334 -4911.6564864647 2.27E-05
27 Broy./Diag. 0.40E+00 8.2 0.00000361 -4911.6564960550 -9.59E-06
28 Broy./Diag. 0.40E+00 7.3 0.00000283 -4911.6564914155 4.64E-06
29 Broy./Diag. 0.40E+00 7.3 0.00000228 -4911.6564819768 9.44E-06
30 Broy./Diag. 0.40E+00 7.1 0.00000200 -4911.6564823910 -4.14E-07
31 Broy./Diag. 0.40E+00 7.3 0.00000117 -4911.6564831458 -7.55E-07
32 Broy./Diag. 0.40E+00 7.2 0.00000075 -4911.6564781906 4.96E-06
*** SCF run converged in 32 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999974 -0.0000000026
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008176188097
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.63926850930238
Hartree energy: 1781.53235249229760
Exchange-correlation energy: -779.50372612244519
Electronic entropic energy: -0.23403230286538
Fermi energy: 0.08808941350196
Total energy: -4911.65647819056448
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.656466030455704
MD| ***************************************************************************
MD| Step number 79
MD| Time [fs] 158.000000
MD| Conserved quantity [hartree] -0.491128023939E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 238.856476 303.957698
MD| Energy drift per atom [K] 0.815431061388E+02 0.398050360934E+02
MD| Potential energy [hartree] -0.491165646603E+04 -0.491166454639E+04
MD| Kinetic energy [hartree] 0.376226636209E+00 0.364140400066E+00
MD| Temperature [K] 1002.555558 970.348579
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.01874810 -4911.6524862650 -4.91E+03
2 Broy./Diag. 0.40E+00 6.9 0.01507544 -4911.6164282803 3.61E-02
3 Broy./Diag. 0.40E+00 6.9 0.02617880 -4911.6288880351 -1.25E-02
4 Broy./Diag. 0.40E+00 7.5 0.02069965 -4911.6740415126 -4.52E-02
5 Broy./Diag. 0.40E+00 6.9 0.00890299 -4911.6304206385 4.36E-02
6 Broy./Diag. 0.40E+00 7.0 0.00436139 -4911.6700219918 -3.96E-02
7 Broy./Diag. 0.40E+00 7.9 0.00194806 -4911.6516451099 1.84E-02
8 Broy./Diag. 0.40E+00 7.1 0.00144793 -4911.6468910651 4.75E-03
9 Broy./Diag. 0.40E+00 6.7 0.00047351 -4911.6526205441 -5.73E-03
10 Broy./Diag. 0.40E+00 7.1 0.00026564 -4911.6525024501 1.18E-04
11 Broy./Diag. 0.40E+00 7.8 0.00012735 -4911.6525770082 -7.46E-05
12 Broy./Diag. 0.40E+00 7.1 0.00017638 -4911.6527149239 -1.38E-04
13 Broy./Diag. 0.40E+00 7.5 0.00012171 -4911.6535922092 -8.77E-04
14 Broy./Diag. 0.40E+00 7.1 0.00012599 -4911.6535438753 4.83E-05
15 Broy./Diag. 0.40E+00 6.5 0.00009857 -4911.6540314305 -4.88E-04
16 Broy./Diag. 0.40E+00 7.3 0.00006626 -4911.6542118553 -1.80E-04
17 Broy./Diag. 0.40E+00 7.0 0.00003883 -4911.6544173390 -2.05E-04
18 Broy./Diag. 0.40E+00 7.0 0.00002571 -4911.6544068312 1.05E-05
19 Broy./Diag. 0.40E+00 7.1 0.00001646 -4911.6545893627 -1.83E-04
20 Broy./Diag. 0.40E+00 7.3 0.00001737 -4911.6545703276 1.90E-05
21 Broy./Diag. 0.40E+00 7.3 0.00001585 -4911.6545654441 4.88E-06
22 Broy./Diag. 0.40E+00 7.5 0.00000889 -4911.6546126433 -4.72E-05
23 Broy./Diag. 0.40E+00 7.1 0.00000651 -4911.6546289044 -1.63E-05
24 Broy./Diag. 0.40E+00 7.1 0.00000506 -4911.6546004570 2.84E-05
25 Broy./Diag. 0.40E+00 7.2 0.00000303 -4911.6546438144 -4.34E-05
26 Broy./Diag. 0.40E+00 7.2 0.00000389 -4911.6546248163 1.90E-05
27 Broy./Diag. 0.40E+00 6.9 0.00000294 -4911.6546031963 2.16E-05
28 Broy./Diag. 0.40E+00 7.1 0.00000287 -4911.6546195641 -1.64E-05
29 Broy./Diag. 0.40E+00 7.0 0.00000210 -4911.6546202288 -6.65E-07
30 Broy./Diag. 0.40E+00 7.5 0.00000125 -4911.6546033521 1.69E-05
31 Broy./Diag. 0.40E+00 7.3 0.00000115 -4911.6546126177 -9.27E-06
32 Broy./Diag. 0.40E+00 7.5 0.00000149 -4911.6546036429 8.97E-06
33 Broy./Diag. 0.40E+00 7.2 0.00000168 -4911.6545941475 9.50E-06
34 Broy./Diag. 0.40E+00 7.2 0.00000094 -4911.6546015406 -7.39E-06
*** SCF run converged in 34 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008177959422
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.63321703479596
Hartree energy: 1781.53549857280018
Exchange-correlation energy: -779.49865828558939
Electronic entropic energy: -0.23431813974007
Fermi energy: 0.08802817435906
Total energy: -4911.65460154056836
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.654591046507448
MD| ***************************************************************************
MD| Step number 80
MD| Time [fs] 160.000000
MD| Conserved quantity [hartree] -0.491127337565E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 251.946491 303.307558
MD| Energy drift per atom [K] 0.958022969923E+02 0.405050018546E+02
MD| Potential energy [hartree] -0.491165459105E+04 -0.491166442194E+04
MD| Kinetic energy [hartree] 0.381215398366E+00 0.364353837544E+00
MD| Temperature [K] 1015.849436 970.917340
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.01892306 -4911.6497796217 -4.91E+03
2 Broy./Diag. 0.40E+00 7.0 0.02136045 -4911.6254613178 2.43E-02
3 Broy./Diag. 0.40E+00 7.3 0.03946207 -4911.6076424519 1.78E-02
4 Broy./Diag. 0.40E+00 6.8 0.02834306 -4911.6946485411 -8.70E-02
5 Broy./Diag. 0.40E+00 7.9 0.00777474 -4911.6286616567 6.60E-02
6 Broy./Diag. 0.40E+00 8.4 0.00414587 -4911.6619078519 -3.32E-02
7 Broy./Diag. 0.40E+00 8.3 0.00138783 -4911.6491467663 1.28E-02
8 Broy./Diag. 0.40E+00 11.0 0.00084630 -4911.6436486969 5.50E-03
9 Broy./Diag. 0.40E+00 9.6 0.00041918 -4911.6504526675 -6.80E-03
10 Broy./Diag. 0.40E+00 11.4 0.00031169 -4911.6494473702 1.01E-03
11 Broy./Diag. 0.40E+00 7.3 0.00020051 -4911.6499713860 -5.24E-04
12 Broy./Diag. 0.40E+00 7.2 0.00027269 -4911.6505878637 -6.16E-04
13 Broy./Diag. 0.40E+00 7.1 0.00015450 -4911.6504419396 1.46E-04
14 Broy./Diag. 0.40E+00 7.5 0.00011235 -4911.6511681197 -7.26E-04
15 Broy./Diag. 0.40E+00 6.5 0.00009560 -4911.6512759984 -1.08E-04
16 Broy./Diag. 0.40E+00 7.1 0.00005620 -4911.6515532170 -2.77E-04
17 Broy./Diag. 0.40E+00 7.1 0.00005219 -4911.6519582583 -4.05E-04
18 Broy./Diag. 0.40E+00 7.1 0.00003269 -4911.6519062103 5.20E-05
19 Broy./Diag. 0.40E+00 7.1 0.00002997 -4911.6519951916 -8.90E-05
20 Broy./Diag. 0.40E+00 7.7 0.00002176 -4911.6521200880 -1.25E-04
21 Broy./Diag. 0.40E+00 7.0 0.00001625 -4911.6520261310 9.40E-05
22 Broy./Diag. 0.40E+00 7.1 0.00001042 -4911.6520821257 -5.60E-05
23 Broy./Diag. 0.40E+00 7.1 0.00000491 -4911.6521361146 -5.40E-05
24 Broy./Diag. 0.40E+00 7.6 0.00000817 -4911.6520893055 4.68E-05
25 Broy./Diag. 0.40E+00 7.3 0.00000861 -4911.6521078966 -1.86E-05
26 Broy./Diag. 0.40E+00 6.6 0.00000546 -4911.6521309082 -2.30E-05
27 Broy./Diag. 0.40E+00 7.6 0.00000340 -4911.6520953569 3.56E-05
28 Broy./Diag. 0.40E+00 7.0 0.00000440 -4911.6521076187 -1.23E-05
29 Broy./Diag. 0.40E+00 7.7 0.00000278 -4911.6521214294 -1.38E-05
30 Broy./Diag. 0.40E+00 7.7 0.00000200 -4911.6520954360 2.60E-05
31 Broy./Diag. 0.40E+00 9.9 0.00000259 -4911.6520943900 1.05E-06
32 Broy./Diag. 0.40E+00 8.2 0.00000230 -4911.6520986693 -4.28E-06
33 Broy./Diag. 0.40E+00 11.3 0.00000165 -4911.6520832821 1.54E-05
34 Broy./Diag. 0.40E+00 7.3 0.00000129 -4911.6520845811 -1.30E-06
35 Broy./Diag. 0.40E+00 7.3 0.00000111 -4911.6520853428 -7.62E-07
36 Broy./Diag. 0.40E+00 6.8 0.00000074 -4911.6520783884 6.95E-06
*** SCF run converged in 36 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008179757609
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.62726340412246
Hartree energy: 1781.53889471175535
Exchange-correlation energy: -779.49327075457199
Electronic entropic energy: -0.23462503249623
Fermi energy: 0.08796627706103
Total energy: -4911.65207838838978
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.652074107685621
MD| ***************************************************************************
MD| Step number 81
MD| Time [fs] 162.000000
MD| Conserved quantity [hartree] -0.491127522079E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 288.891779 303.129586
MD| Energy drift per atom [K] 0.919690830826E+02 0.411403608821E+02
MD| Potential energy [hartree] -0.491165207411E+04 -0.491166426950E+04
MD| Kinetic energy [hartree] 0.376853319290E+00 0.364508152134E+00
MD| Temperature [K] 1004.225521 971.328552
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.6 0.01715655 -4911.6465674175 -4.91E+03
2 Broy./Diag. 0.40E+00 7.9 0.02406157 -4911.6251898718 2.14E-02
3 Broy./Diag. 0.40E+00 6.9 0.04278534 -4911.6070543346 1.81E-02
4 Broy./Diag. 0.40E+00 6.9 0.02949765 -4911.6804137236 -7.34E-02
5 Broy./Diag. 0.40E+00 7.3 0.00838771 -4911.6289944216 5.14E-02
6 Broy./Diag. 0.40E+00 6.9 0.00401614 -4911.6605508063 -3.16E-02
7 Broy./Diag. 0.40E+00 7.3 0.00161098 -4911.6441460404 1.64E-02
8 Broy./Diag. 0.40E+00 6.8 0.00095530 -4911.6445945061 -4.48E-04
9 Broy./Diag. 0.40E+00 6.9 0.00034651 -4911.6463434330 -1.75E-03
10 Broy./Diag. 0.40E+00 7.3 0.00027244 -4911.6470420017 -6.99E-04
11 Broy./Diag. 0.40E+00 6.8 0.00028300 -4911.6462279818 8.14E-04
12 Broy./Diag. 0.40E+00 7.5 0.00029692 -4911.6476469683 -1.42E-03
13 Broy./Diag. 0.40E+00 6.4 0.00014534 -4911.6471939209 4.53E-04
14 Broy./Diag. 0.40E+00 7.1 0.00011449 -4911.6479605313 -7.67E-04
15 Broy./Diag. 0.40E+00 7.5 0.00009668 -4911.6481097473 -1.49E-04
16 Broy./Diag. 0.40E+00 7.1 0.00006351 -4911.6483893309 -2.80E-04
17 Broy./Diag. 0.40E+00 6.9 0.00004803 -4911.6486220285 -2.33E-04
18 Broy./Diag. 0.40E+00 6.8 0.00004609 -4911.6488226855 -2.01E-04
19 Broy./Diag. 0.40E+00 7.9 0.00003403 -4911.6486807735 1.42E-04
20 Broy./Diag. 0.40E+00 7.6 0.00001733 -4911.6488872011 -2.06E-04
21 Broy./Diag. 0.40E+00 6.4 0.00001740 -4911.6488937667 -6.57E-06
22 Broy./Diag. 0.40E+00 7.3 0.00000951 -4911.6488757957 1.80E-05
23 Broy./Diag. 0.40E+00 7.2 0.00000667 -4911.6489295155 -5.37E-05
24 Broy./Diag. 0.40E+00 7.4 0.00001045 -4911.6489238101 5.71E-06
25 Broy./Diag. 0.40E+00 7.1 0.00000932 -4911.6488764877 4.73E-05
26 Broy./Diag. 0.40E+00 7.1 0.00000488 -4911.6489296254 -5.31E-05
27 Broy./Diag. 0.40E+00 7.2 0.00000403 -4911.6489228499 6.78E-06
28 Broy./Diag. 0.40E+00 7.2 0.00000344 -4911.6489036726 1.92E-05
29 Broy./Diag. 0.40E+00 7.1 0.00000286 -4911.6489192505 -1.56E-05
30 Broy./Diag. 0.40E+00 7.5 0.00000256 -4911.6489100780 9.17E-06
31 Broy./Diag. 0.40E+00 6.8 0.00000296 -4911.6488926374 1.74E-05
32 Broy./Diag. 0.40E+00 7.1 0.00000249 -4911.6489060098 -1.34E-05
33 Broy./Diag. 0.40E+00 7.3 0.00000203 -4911.6488974003 8.61E-06
34 Broy./Diag. 0.40E+00 7.1 0.00000101 -4911.6488879937 9.41E-06
35 Broy./Diag. 0.40E+00 7.0 0.00000088 -4911.6488882307 -2.37E-07
*** SCF run converged in 35 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008182177970
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.62423256666398
Hartree energy: 1781.54089705918523
Exchange-correlation energy: -779.48871688887368
Electronic entropic energy: -0.23496029572677
Fermi energy: 0.08790885119108
Total energy: -4911.64888823071306
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.648878900271484
MD| ***************************************************************************
MD| Step number 82
MD| Time [fs] 164.000000
MD| Conserved quantity [hartree] -0.491126656092E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 258.144215 302.580983
MD| Energy drift per atom [K] 0.109959647523E+03 0.419796204753E+02
MD| Potential energy [hartree] -0.491164887890E+04 -0.491166408181E+04
MD| Kinetic energy [hartree] 0.382317976793E+00 0.364725345117E+00
MD| Temperature [K] 1018.787549 971.907320
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.01623455 -4911.6424008486 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.02061593 -4911.6402241315 2.18E-03
3 Broy./Diag. 0.40E+00 6.7 0.03737048 -4911.5802584725 6.00E-02
4 Broy./Diag. 0.40E+00 7.1 0.02679866 -4911.6935006981 -1.13E-01
5 Broy./Diag. 0.40E+00 6.8 0.00907769 -4911.6289595040 6.45E-02
6 Broy./Diag. 0.40E+00 7.3 0.00434043 -4911.6436064477 -1.46E-02
7 Broy./Diag. 0.40E+00 7.3 0.00180858 -4911.6392462352 4.36E-03
8 Broy./Diag. 0.40E+00 7.5 0.00114294 -4911.6463990234 -7.15E-03
9 Broy./Diag. 0.40E+00 7.1 0.00029862 -4911.6420151160 4.38E-03
10 Broy./Diag. 0.40E+00 7.0 0.00035008 -4911.6418826946 1.32E-04
11 Broy./Diag. 0.40E+00 7.3 0.00028564 -4911.6431094167 -1.23E-03
12 Broy./Diag. 0.40E+00 7.3 0.00027804 -4911.6440466120 -9.37E-04
13 Broy./Diag. 0.40E+00 7.0 0.00012948 -4911.6430400336 1.01E-03
14 Broy./Diag. 0.40E+00 7.1 0.00012082 -4911.6438397310 -8.00E-04
15 Broy./Diag. 0.40E+00 6.9 0.00011627 -4911.6442442656 -4.05E-04
16 Broy./Diag. 0.40E+00 6.9 0.00006645 -4911.6442617107 -1.74E-05
17 Broy./Diag. 0.40E+00 6.9 0.00004479 -4911.6443587553 -9.70E-05
18 Broy./Diag. 0.40E+00 7.5 0.00004504 -4911.6446405634 -2.82E-04
19 Broy./Diag. 0.40E+00 6.7 0.00003433 -4911.6444638238 1.77E-04
20 Broy./Diag. 0.40E+00 7.3 0.00001469 -4911.6446495837 -1.86E-04
21 Broy./Diag. 0.40E+00 7.1 0.00001701 -4911.6447123542 -6.28E-05
22 Broy./Diag. 0.40E+00 7.4 0.00001119 -4911.6446631265 4.92E-05
23 Broy./Diag. 0.40E+00 7.3 0.00000878 -4911.6446880481 -2.49E-05
24 Broy./Diag. 0.40E+00 6.9 0.00000833 -4911.6447213275 -3.33E-05
25 Broy./Diag. 0.40E+00 7.1 0.00000682 -4911.6446810537 4.03E-05
26 Broy./Diag. 0.40E+00 6.9 0.00000476 -4911.6447092849 -2.82E-05
27 Broy./Diag. 0.40E+00 7.3 0.00000430 -4911.6447108669 -1.58E-06
28 Broy./Diag. 0.40E+00 7.1 0.00000359 -4911.6446916627 1.92E-05
29 Broy./Diag. 0.40E+00 7.5 0.00000239 -4911.6446940054 -2.34E-06
30 Broy./Diag. 0.40E+00 7.3 0.00000236 -4911.6446976791 -3.67E-06
31 Broy./Diag. 0.40E+00 6.9 0.00000263 -4911.6446810691 1.66E-05
32 Broy./Diag. 0.40E+00 7.3 0.00000226 -4911.6446890753 -8.01E-06
33 Broy./Diag. 0.40E+00 7.2 0.00000170 -4911.6446829710 6.10E-06
34 Broy./Diag. 0.40E+00 6.9 0.00000085 -4911.6446769522 6.02E-06
*** SCF run converged in 34 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008186518062
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.63119088669100
Hartree energy: 1781.53727165117152
Exchange-correlation energy: -779.48740972749783
Electronic entropic energy: -0.23538912924264
Fermi energy: 0.08786653131534
Total energy: -4911.64467695224357
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.644668104321681
MD| ***************************************************************************
MD| Step number 83
MD| Time [fs] 166.000000
MD| Conserved quantity [hartree] -0.491124884535E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 250.815256 301.957300
MD| Energy drift per atom [K] 0.146763126663E+03 0.432420723571E+02
MD| Potential energy [hartree] -0.491164466810E+04 -0.491166384791E+04
MD| Kinetic energy [hartree] 0.395822753852E+00 0.365100012693E+00
MD| Temperature [K] 1054.774605 972.905721
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.01474033 -4911.6375700160 -4.91E+03
2 Broy./Diag. 0.40E+00 7.5 0.02929566 -4911.6855044511 -4.79E-02
3 Broy./Diag. 0.40E+00 7.1 0.04655074 -4911.4873463058 1.98E-01
4 Broy./Diag. 0.40E+00 7.0 0.03062235 -4911.7529628841 -2.66E-01
5 Broy./Diag. 0.40E+00 6.9 0.00856307 -4911.6312465225 1.22E-01
6 Broy./Diag. 0.40E+00 7.4 0.00322172 -4911.6159467584 1.53E-02
7 Broy./Diag. 0.40E+00 7.6 0.00203013 -4911.6358341157 -1.99E-02
8 Broy./Diag. 0.40E+00 7.1 0.00116197 -4911.6431776008 -7.34E-03
9 Broy./Diag. 0.40E+00 7.1 0.00043255 -4911.6378208135 5.36E-03
10 Broy./Diag. 0.40E+00 6.9 0.00042437 -4911.6357174151 2.10E-03
11 Broy./Diag. 0.40E+00 7.5 0.00023967 -4911.6391041680 -3.39E-03
12 Broy./Diag. 0.40E+00 7.5 0.00018224 -4911.6382857929 8.18E-04
13 Broy./Diag. 0.40E+00 7.1 0.00017057 -4911.6387110278 -4.25E-04
14 Broy./Diag. 0.40E+00 7.3 0.00014688 -4911.6395827741 -8.72E-04
15 Broy./Diag. 0.40E+00 7.9 0.00007460 -4911.6388553556 7.27E-04
16 Broy./Diag. 0.40E+00 7.2 0.00007684 -4911.6391369600 -2.82E-04
17 Broy./Diag. 0.40E+00 7.1 0.00005126 -4911.6397575689 -6.21E-04
18 Broy./Diag. 0.40E+00 7.3 0.00003757 -4911.6395777151 1.80E-04
19 Broy./Diag. 0.40E+00 7.3 0.00002412 -4911.6396504294 -7.27E-05
20 Broy./Diag. 0.40E+00 7.1 0.00002320 -4911.6397801892 -1.30E-04
21 Broy./Diag. 0.40E+00 7.1 0.00001405 -4911.6396991832 8.10E-05
22 Broy./Diag. 0.40E+00 7.1 0.00001439 -4911.6397315712 -3.24E-05
23 Broy./Diag. 0.40E+00 7.1 0.00000854 -4911.6398011930 -6.96E-05
24 Broy./Diag. 0.40E+00 7.3 0.00000827 -4911.6397603376 4.09E-05
25 Broy./Diag. 0.40E+00 7.1 0.00000665 -4911.6397715169 -1.12E-05
26 Broy./Diag. 0.40E+00 6.9 0.00000493 -4911.6397787741 -7.26E-06
27 Broy./Diag. 0.40E+00 7.3 0.00000523 -4911.6397634211 1.54E-05
28 Broy./Diag. 0.40E+00 6.8 0.00000404 -4911.6397689494 -5.53E-06
29 Broy./Diag. 0.40E+00 7.3 0.00000316 -4911.6397742346 -5.29E-06
30 Broy./Diag. 0.40E+00 7.1 0.00000243 -4911.6397612707 1.30E-05
31 Broy./Diag. 0.40E+00 7.9 0.00000281 -4911.6397627003 -1.43E-06
32 Broy./Diag. 0.40E+00 6.9 0.00000159 -4911.6397570249 5.68E-06
33 Broy./Diag. 0.40E+00 7.1 0.00000207 -4911.6397513628 5.66E-06
34 Broy./Diag. 0.40E+00 6.7 0.00000180 -4911.6397521728 -8.10E-07
35 Broy./Diag. 0.40E+00 7.3 0.00000100 -4911.6397478841 4.29E-06
36 Broy./Diag. 0.40E+00 7.1 0.00000072 -4911.6397458253 2.06E-06
*** SCF run converged in 36 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008192182028
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.64680932114061
Hartree energy: 1781.52850630699913
Exchange-correlation energy: -779.48885847114934
Electronic entropic energy: -0.23586240985024
Fermi energy: 0.08784230578918
Total energy: -4911.63974582527862
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.639741718831829
MD| ***************************************************************************
MD| Step number 84
MD| Time [fs] 168.000000
MD| Conserved quantity [hartree] -0.491126226075E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 267.612282 301.548431
MD| Energy drift per atom [K] 0.118893103189E+03 0.441426798670E+02
MD| Potential energy [hartree] -0.491163974172E+04 -0.491166356093E+04
MD| Kinetic energy [hartree] 0.377480967232E+00 0.365247405008E+00
MD| Temperature [K] 1005.898055 973.298487
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.01416609 -4911.6329121426 -4.91E+03
2 Broy./Diag. 0.40E+00 7.2 0.03231302 -4911.7048615199 -7.19E-02
3 Broy./Diag. 0.40E+00 7.5 0.04691044 -4911.4417265200 2.63E-01
4 Broy./Diag. 0.40E+00 6.6 0.02954509 -4911.7489259126 -3.07E-01
5 Broy./Diag. 0.40E+00 7.1 0.00866319 -4911.6329615008 1.16E-01
6 Broy./Diag. 0.40E+00 7.3 0.00300641 -4911.6096182327 2.33E-02
7 Broy./Diag. 0.40E+00 7.3 0.00248609 -4911.6321538667 -2.25E-02
8 Broy./Diag. 0.40E+00 7.1 0.00145634 -4911.6377863452 -5.63E-03
9 Broy./Diag. 0.40E+00 7.1 0.00032659 -4911.6330683434 4.72E-03
10 Broy./Diag. 0.40E+00 7.1 0.00026433 -4911.6319430649 1.13E-03
11 Broy./Diag. 0.40E+00 7.1 0.00014158 -4911.6341263639 -2.18E-03
12 Broy./Diag. 0.40E+00 7.3 0.00014705 -4911.6329447066 1.18E-03
13 Broy./Diag. 0.40E+00 7.1 0.00013779 -4911.6344766741 -1.53E-03
14 Broy./Diag. 0.40E+00 7.1 0.00013900 -4911.6346894627 -2.13E-04
15 Broy./Diag. 0.40E+00 7.1 0.00005769 -4911.6339945052 6.95E-04
16 Broy./Diag. 0.40E+00 7.3 0.00006683 -4911.6345942114 -6.00E-04
17 Broy./Diag. 0.40E+00 7.5 0.00005221 -4911.6348665259 -2.72E-04
18 Broy./Diag. 0.40E+00 7.5 0.00002805 -4911.6346431948 2.23E-04
19 Broy./Diag. 0.40E+00 7.3 0.00002017 -4911.6348878028 -2.45E-04
20 Broy./Diag. 0.40E+00 6.9 0.00001677 -4911.6348747691 1.30E-05
21 Broy./Diag. 0.40E+00 7.3 0.00001393 -4911.6348152181 5.96E-05
22 Broy./Diag. 0.40E+00 6.8 0.00000815 -4911.6348753751 -6.02E-05
23 Broy./Diag. 0.40E+00 6.9 0.00000875 -4911.6349173712 -4.20E-05
24 Broy./Diag. 0.40E+00 7.1 0.00000902 -4911.6348829804 3.44E-05
25 Broy./Diag. 0.40E+00 7.5 0.00000484 -4911.6349116609 -2.87E-05
26 Broy./Diag. 0.40E+00 7.5 0.00000473 -4911.6349066413 5.02E-06
27 Broy./Diag. 0.40E+00 7.5 0.00000394 -4911.6349054683 1.17E-06
28 Broy./Diag. 0.40E+00 7.3 0.00000245 -4911.6348961820 9.29E-06
29 Broy./Diag. 0.40E+00 7.0 0.00000281 -4911.6349088351 -1.27E-05
30 Broy./Diag. 0.40E+00 7.7 0.00000247 -4911.6348943754 1.45E-05
31 Broy./Diag. 0.40E+00 7.1 0.00000154 -4911.6348884291 5.95E-06
32 Broy./Diag. 0.40E+00 7.3 0.00000159 -4911.6348930600 -4.63E-06
33 Broy./Diag. 0.40E+00 7.4 0.00000142 -4911.6348862007 6.86E-06
34 Broy./Diag. 0.40E+00 7.1 0.00000113 -4911.6348842788 1.92E-06
35 Broy./Diag. 0.40E+00 7.5 0.00000093 -4911.6348837249 5.54E-07
*** SCF run converged in 35 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999974 -0.0000000026
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008198106975
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.66635181057063
Hartree energy: 1781.51724001710591
Exchange-correlation energy: -779.49187189089128
Electronic entropic energy: -0.23626314258206
Fermi energy: 0.08783558654998
Total energy: -4911.63488372492793
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.634878647773803
MD| ***************************************************************************
MD| Step number 85
MD| Time [fs] 170.000000
MD| Conserved quantity [hartree] -0.491126054796E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 260.529220 301.065852
MD| Energy drift per atom [K] 0.122451374784E+03 0.450639586307E+02
MD| Potential energy [hartree] -0.491163487865E+04 -0.491166322349E+04
MD| Kinetic energy [hartree] 0.374330691315E+00 0.365354267200E+00
MD| Temperature [K] 997.503310 973.583250
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.01562348 -4911.6284971797 -4.91E+03
2 Broy./Diag. 0.40E+00 7.3 0.03243331 -4911.7042919959 -7.58E-02
3 Broy./Diag. 0.40E+00 7.2 0.04601781 -4911.4306556529 2.74E-01
4 Broy./Diag. 0.40E+00 7.1 0.02869685 -4911.7437674043 -3.13E-01
5 Broy./Diag. 0.40E+00 7.1 0.00850469 -4911.6283865786 1.15E-01
6 Broy./Diag. 0.40E+00 6.9 0.00293019 -4911.6073284548 2.11E-02
7 Broy./Diag. 0.40E+00 7.3 0.00191271 -4911.6309656966 -2.36E-02
8 Broy./Diag. 0.40E+00 6.9 0.00136015 -4911.6280598812 2.91E-03
9 Broy./Diag. 0.40E+00 6.9 0.00044826 -4911.6289941202 -9.34E-04
10 Broy./Diag. 0.40E+00 7.2 0.00031331 -4911.6278324154 1.16E-03
11 Broy./Diag. 0.40E+00 7.1 0.00013811 -4911.6295682977 -1.74E-03
12 Broy./Diag. 0.40E+00 7.0 0.00014631 -4911.6287063666 8.62E-04
13 Broy./Diag. 0.40E+00 6.9 0.00009267 -4911.6299820157 -1.28E-03
14 Broy./Diag. 0.40E+00 7.0 0.00011373 -4911.6298717590 1.10E-04
15 Broy./Diag. 0.40E+00 7.3 0.00008352 -4911.6297467885 1.25E-04
16 Broy./Diag. 0.40E+00 7.3 0.00006085 -4911.6300500712 -3.03E-04
17 Broy./Diag. 0.40E+00 7.7 0.00003835 -4911.6302420437 -1.92E-04
18 Broy./Diag. 0.40E+00 7.3 0.00002333 -4911.6300808994 1.61E-04
19 Broy./Diag. 0.40E+00 7.3 0.00001683 -4911.6303208666 -2.40E-04
20 Broy./Diag. 0.40E+00 6.7 0.00001255 -4911.6302307220 9.01E-05
21 Broy./Diag. 0.40E+00 7.3 0.00000956 -4911.6302445921 -1.39E-05
22 Broy./Diag. 0.40E+00 7.1 0.00000814 -4911.6302667331 -2.21E-05
23 Broy./Diag. 0.40E+00 7.4 0.00000542 -4911.6302963267 -2.96E-05
24 Broy./Diag. 0.40E+00 7.3 0.00000681 -4911.6302752565 2.11E-05
25 Broy./Diag. 0.40E+00 8.1 0.00000554 -4911.6303314758 -5.62E-05
26 Broy./Diag. 0.40E+00 6.9 0.00000275 -4911.6302891208 4.24E-05
27 Broy./Diag. 0.40E+00 6.9 0.00000244 -4911.6302958878 -6.77E-06
28 Broy./Diag. 0.40E+00 7.5 0.00000246 -4911.6302887221 7.17E-06
29 Broy./Diag. 0.40E+00 7.1 0.00000233 -4911.6302955891 -6.87E-06
30 Broy./Diag. 0.40E+00 6.9 0.00000209 -4911.6302835677 1.20E-05
31 Broy./Diag. 0.40E+00 7.3 0.00000183 -4911.6302855028 -1.94E-06
32 Broy./Diag. 0.40E+00 7.1 0.00000131 -4911.6302822194 3.28E-06
33 Broy./Diag. 0.40E+00 7.1 0.00000100 -4911.6302816329 5.87E-07
34 Broy./Diag. 0.40E+00 6.9 0.00000088 -4911.6302770695 4.56E-06
*** SCF run converged in 34 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008204258823
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.68884667691236
Hartree energy: 1781.50406169670191
Exchange-correlation energy: -779.49624383182140
Electronic entropic energy: -0.23660117611342
Fermi energy: 0.08784361875322
Total energy: -4911.63027706946195
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.630275911929857
MD| ***************************************************************************
MD| Step number 86
MD| Time [fs] 172.000000
MD| Conserved quantity [hartree] -0.491127234792E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 252.352569 300.499418
MD| Energy drift per atom [K] 0.979373614827E+02 0.456787656406E+02
MD| Potential energy [hartree] -0.491163027591E+04 -0.491166284038E+04
MD| Kinetic energy [hartree] 0.357927989747E+00 0.365267915137E+00
MD| Temperature [K] 953.793966 973.353142
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.0 0.01627228 -4911.6242758021 -4.91E+03
2 Broy./Diag. 0.40E+00 8.9 0.03897908 -4911.7119021372 -8.76E-02
3 Broy./Diag. 0.40E+00 7.1 0.05010724 -4911.3824626783 3.29E-01
4 Broy./Diag. 0.40E+00 7.5 0.02804835 -4911.7394615221 -3.57E-01
5 Broy./Diag. 0.40E+00 7.1 0.00800431 -4911.6289594603 1.11E-01
6 Broy./Diag. 0.40E+00 7.9 0.00326814 -4911.6003322096 2.86E-02
7 Broy./Diag. 0.40E+00 6.6 0.00234323 -4911.6277731748 -2.74E-02
8 Broy./Diag. 0.40E+00 7.1 0.00155936 -4911.6232391819 4.53E-03
9 Broy./Diag. 0.40E+00 7.1 0.00048173 -4911.6246785233 -1.44E-03
10 Broy./Diag. 0.40E+00 7.0 0.00032170 -4911.6228992604 1.78E-03
11 Broy./Diag. 0.40E+00 7.3 0.00030186 -4911.6255351614 -2.64E-03
12 Broy./Diag. 0.40E+00 6.8 0.00027019 -4911.6241738040 1.36E-03
13 Broy./Diag. 0.40E+00 7.1 0.00014598 -4911.6251214257 -9.48E-04
14 Broy./Diag. 0.40E+00 7.3 0.00011113 -4911.6258328536 -7.11E-04
15 Broy./Diag. 0.40E+00 7.1 0.00009973 -4911.6253589689 4.74E-04
16 Broy./Diag. 0.40E+00 6.9 0.00008954 -4911.6256209458 -2.62E-04
17 Broy./Diag. 0.40E+00 7.1 0.00004392 -4911.6257831069 -1.62E-04
18 Broy./Diag. 0.40E+00 7.6 0.00002754 -4911.6258546682 -7.16E-05
19 Broy./Diag. 0.40E+00 7.5 0.00001789 -4911.6258328838 2.18E-05
20 Broy./Diag. 0.40E+00 7.3 0.00001981 -4911.6259741843 -1.41E-04
21 Broy./Diag. 0.40E+00 7.7 0.00001820 -4911.6259139250 6.03E-05
22 Broy./Diag. 0.40E+00 6.7 0.00001320 -4911.6258778052 3.61E-05
23 Broy./Diag. 0.40E+00 7.0 0.00000551 -4911.6259565261 -7.87E-05
24 Broy./Diag. 0.40E+00 6.9 0.00000449 -4911.6259365898 1.99E-05
25 Broy./Diag. 0.40E+00 6.6 0.00000510 -4911.6259330491 3.54E-06
26 Broy./Diag. 0.40E+00 7.0 0.00000461 -4911.6259637641 -3.07E-05
27 Broy./Diag. 0.40E+00 7.2 0.00000382 -4911.6259417150 2.20E-05
28 Broy./Diag. 0.40E+00 7.1 0.00000444 -4911.6259327106 9.00E-06
29 Broy./Diag. 0.40E+00 7.1 0.00000271 -4911.6259549672 -2.23E-05
30 Broy./Diag. 0.40E+00 7.2 0.00000180 -4911.6259361141 1.89E-05
31 Broy./Diag. 0.40E+00 7.3 0.00000135 -4911.6259340405 2.07E-06
32 Broy./Diag. 0.40E+00 6.6 0.00000188 -4911.6259364994 -2.46E-06
33 Broy./Diag. 0.40E+00 7.1 0.00000203 -4911.6259261638 1.03E-05
34 Broy./Diag. 0.40E+00 7.1 0.00000156 -4911.6259231797 2.98E-06
35 Broy./Diag. 0.40E+00 7.5 0.00000112 -4911.6259300514 -6.87E-06
36 Broy./Diag. 0.40E+00 7.4 0.00000047 -4911.6259225181 7.53E-06
*** SCF run converged in 36 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008210220150
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.71165369198661
Hartree energy: 1781.49033465575394
Exchange-correlation energy: -779.50064883637322
Electronic entropic energy: -0.23692163183558
Fermi energy: 0.08785757704165
Total energy: -4911.62592251809747
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.625922294645534
MD| ***************************************************************************
MD| Step number 87
MD| Time [fs] 174.000000
MD| Conserved quantity [hartree] -0.491125584950E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 267.472036 300.119793
MD| Energy drift per atom [K] 0.132212245223E+03 0.466734033370E+02
MD| Potential energy [hartree] -0.491162592229E+04 -0.491166241604E+04
MD| Kinetic energy [hartree] 0.370072791076E+00 0.365323143596E+00
MD| Temperature [K] 986.157007 973.500313
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 9.2 0.01684337 -4911.6206629490 -4.91E+03
2 Broy./Diag. 0.40E+00 10.3 0.04405428 -4911.7127019061 -9.20E-02
3 Broy./Diag. 0.40E+00 12.4 0.05466364 -4911.3641590743 3.49E-01
4 Broy./Diag. 0.40E+00 9.8 0.02871383 -4911.7380573649 -3.74E-01
5 Broy./Diag. 0.40E+00 7.5 0.00715027 -4911.6280760290 1.10E-01
6 Broy./Diag. 0.40E+00 7.2 0.00365775 -4911.5918242827 3.63E-02
7 Broy./Diag. 0.40E+00 7.1 0.00256230 -4911.6250700625 -3.32E-02
8 Broy./Diag. 0.40E+00 7.1 0.00134414 -4911.6208896099 4.18E-03
9 Broy./Diag. 0.40E+00 6.8 0.00039494 -4911.6208135503 7.61E-05
10 Broy./Diag. 0.40E+00 7.0 0.00028049 -4911.6204749319 3.39E-04
11 Broy./Diag. 0.40E+00 7.1 0.00013767 -4911.6213520027 -8.77E-04
12 Broy./Diag. 0.40E+00 7.3 0.00015938 -4911.6204925298 8.59E-04
13 Broy./Diag. 0.40E+00 7.1 0.00014499 -4911.6221320934 -1.64E-03
14 Broy./Diag. 0.40E+00 7.1 0.00011020 -4911.6217564880 3.76E-04
15 Broy./Diag. 0.40E+00 6.9 0.00008700 -4911.6217584095 -1.92E-06
16 Broy./Diag. 0.40E+00 7.1 0.00006617 -4911.6219993261 -2.41E-04
17 Broy./Diag. 0.40E+00 7.0 0.00003935 -4911.6221984124 -1.99E-04
18 Broy./Diag. 0.40E+00 7.3 0.00002032 -4911.6220759432 1.22E-04
19 Broy./Diag. 0.40E+00 7.1 0.00001902 -4911.6222466831 -1.71E-04
20 Broy./Diag. 0.40E+00 7.6 0.00001592 -4911.6221975774 4.91E-05
21 Broy./Diag. 0.40E+00 7.3 0.00001391 -4911.6221970436 5.34E-07
22 Broy./Diag. 0.40E+00 8.2 0.00000971 -4911.6222169869 -1.99E-05
23 Broy./Diag. 0.40E+00 7.5 0.00000567 -4911.6222442040 -2.72E-05
24 Broy./Diag. 0.40E+00 8.3 0.00000576 -4911.6222210337 2.32E-05
25 Broy./Diag. 0.40E+00 9.5 0.00000454 -4911.6222553973 -3.44E-05
26 Broy./Diag. 0.40E+00 8.6 0.00000311 -4911.6222315168 2.39E-05
27 Broy./Diag. 0.40E+00 10.0 0.00000220 -4911.6222355543 -4.04E-06
28 Broy./Diag. 0.40E+00 7.2 0.00000286 -4911.6222299468 5.61E-06
29 Broy./Diag. 0.40E+00 6.9 0.00000268 -4911.6222373867 -7.44E-06
30 Broy./Diag. 0.40E+00 7.1 0.00000210 -4911.6222230870 1.43E-05
31 Broy./Diag. 0.40E+00 7.1 0.00000182 -4911.6222255828 -2.50E-06
32 Broy./Diag. 0.40E+00 7.3 0.00000137 -4911.6222222847 3.30E-06
33 Broy./Diag. 0.40E+00 7.3 0.00000103 -4911.6222214717 8.13E-07
34 Broy./Diag. 0.40E+00 6.9 0.00000090 -4911.6222178324 3.64E-06
*** SCF run converged in 34 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008215573101
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.73411614989345
Hartree energy: 1781.47660903629503
Exchange-correlation energy: -779.50540623522159
Electronic entropic energy: -0.23719645579344
Fermi energy: 0.08787582457604
Total energy: -4911.62221783241966
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.622216197558373
MD| ***************************************************************************
MD| Step number 88
MD| Time [fs] 176.000000
MD| Conserved quantity [hartree] -0.491126375580E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 274.402731 299.827554
MD| Energy drift per atom [K] 0.115787193464E+03 0.474587873157E+02
MD| Potential energy [hartree] -0.491162221620E+04 -0.491166195922E+04
MD| Kinetic energy [hartree] 0.358460397888E+00 0.365245157849E+00
MD| Temperature [K] 955.212708 973.292499
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.01767581 -4911.6175206661 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.05106420 -4911.7178141136 -1.00E-01
3 Broy./Diag. 0.40E+00 7.3 0.05828300 -4911.3465484789 3.71E-01
4 Broy./Diag. 0.40E+00 6.9 0.02800988 -4911.7214441683 -3.75E-01
5 Broy./Diag. 0.40E+00 7.1 0.00803332 -4911.6222935006 9.92E-02
6 Broy./Diag. 0.40E+00 6.8 0.00396215 -4911.5991700806 2.31E-02
7 Broy./Diag. 0.40E+00 7.3 0.00225597 -4911.6195804115 -2.04E-02
8 Broy./Diag. 0.40E+00 7.3 0.00108268 -4911.6200096263 -4.29E-04
9 Broy./Diag. 0.40E+00 7.0 0.00047507 -4911.6182658038 1.74E-03
10 Broy./Diag. 0.40E+00 7.3 0.00038939 -4911.6171019100 1.16E-03
11 Broy./Diag. 0.40E+00 7.1 0.00010721 -4911.6184121704 -1.31E-03
12 Broy./Diag. 0.40E+00 7.1 0.00012915 -4911.6181935099 2.19E-04
13 Broy./Diag. 0.40E+00 6.7 0.00012496 -4911.6187251988 -5.32E-04
14 Broy./Diag. 0.40E+00 6.9 0.00008345 -4911.6185443397 1.81E-04
15 Broy./Diag. 0.40E+00 7.8 0.00005824 -4911.6187130281 -1.69E-04
16 Broy./Diag. 0.40E+00 7.2 0.00008756 -4911.6188483587 -1.35E-04
17 Broy./Diag. 0.40E+00 7.1 0.00004050 -4911.6188546712 -6.31E-06
18 Broy./Diag. 0.40E+00 6.9 0.00002131 -4911.6188625546 -7.88E-06
19 Broy./Diag. 0.40E+00 6.7 0.00002114 -4911.6189901820 -1.28E-04
20 Broy./Diag. 0.40E+00 7.1 0.00001554 -4911.6188786430 1.12E-04
21 Broy./Diag. 0.40E+00 7.1 0.00001021 -4911.6189509739 -7.23E-05
22 Broy./Diag. 0.40E+00 6.9 0.00000737 -4911.6189535509 -2.58E-06
23 Broy./Diag. 0.40E+00 7.2 0.00000540 -4911.6189491963 4.35E-06
24 Broy./Diag. 0.40E+00 7.0 0.00000702 -4911.6189557494 -6.55E-06
25 Broy./Diag. 0.40E+00 6.8 0.00000438 -4911.6189819162 -2.62E-05
26 Broy./Diag. 0.40E+00 7.9 0.00000266 -4911.6189545565 2.74E-05
27 Broy./Diag. 0.40E+00 7.2 0.00000240 -4911.6189732401 -1.87E-05
28 Broy./Diag. 0.40E+00 7.3 0.00000266 -4911.6189629552 1.03E-05
29 Broy./Diag. 0.40E+00 7.6 0.00000245 -4911.6189620032 9.52E-07
30 Broy./Diag. 0.40E+00 7.3 0.00000242 -4911.6189657700 -3.77E-06
31 Broy./Diag. 0.40E+00 6.7 0.00000194 -4911.6189674851 -1.72E-06
32 Broy./Diag. 0.40E+00 7.1 0.00000128 -4911.6189571449 1.03E-05
33 Broy./Diag. 0.40E+00 7.1 0.00000106 -4911.6189637236 -6.58E-06
34 Broy./Diag. 0.40E+00 7.1 0.00000093 -4911.6189581677 5.56E-06
*** SCF run converged in 34 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008221318943
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.75647808021313
Hartree energy: 1781.46313525260348
Exchange-correlation energy: -779.51083493293049
Electronic entropic energy: -0.23739627757951
Fermi energy: 0.08789974617845
Total energy: -4911.61895816766992
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.618956181626345
MD| ***************************************************************************
MD| Step number 89
MD| Time [fs] 178.000000
MD| Conserved quantity [hartree] -0.491126081773E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 250.087257 299.268674
MD| Energy drift per atom [K] 0.121890927594E+03 0.482951034986E+02
MD| Potential energy [hartree] -0.491161895618E+04 -0.491166147604E+04
MD| Kinetic energy [hartree] 0.358138450588E+00 0.365165307206E+00
MD| Temperature [K] 954.354794 973.079716
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.02027618 -4911.6145868278 -4.91E+03
2 Broy./Diag. 0.40E+00 6.9 0.05180004 -4911.7181538743 -1.04E-01
3 Broy./Diag. 0.40E+00 7.1 0.05668538 -4911.3307353473 3.87E-01
4 Broy./Diag. 0.40E+00 7.5 0.02667549 -4911.7129126346 -3.82E-01
5 Broy./Diag. 0.40E+00 7.3 0.00893149 -4911.6179269949 9.50E-02
6 Broy./Diag. 0.40E+00 7.1 0.00397025 -4911.6015910087 1.63E-02
7 Broy./Diag. 0.40E+00 6.9 0.00215749 -4911.6148634887 -1.33E-02
8 Broy./Diag. 0.40E+00 7.0 0.00108389 -4911.6183560069 -3.49E-03
9 Broy./Diag. 0.40E+00 7.3 0.00046196 -4911.6154343691 2.92E-03
10 Broy./Diag. 0.40E+00 7.1 0.00037134 -4911.6138579320 1.58E-03
11 Broy./Diag. 0.40E+00 7.5 0.00018091 -4911.6156635085 -1.81E-03
12 Broy./Diag. 0.40E+00 7.1 0.00022073 -4911.6150061590 6.57E-04
13 Broy./Diag. 0.40E+00 7.3 0.00017148 -4911.6159321811 -9.26E-04
14 Broy./Diag. 0.40E+00 7.7 0.00010027 -4911.6156643806 2.68E-04
15 Broy./Diag. 0.40E+00 7.1 0.00007997 -4911.6157560898 -9.17E-05
16 Broy./Diag. 0.40E+00 7.5 0.00006255 -4911.6158274974 -7.14E-05
17 Broy./Diag. 0.40E+00 7.1 0.00004086 -4911.6158921132 -6.46E-05
18 Broy./Diag. 0.40E+00 7.3 0.00003391 -4911.6158453851 4.67E-05
19 Broy./Diag. 0.40E+00 7.0 0.00002400 -4911.6159844593 -1.39E-04
20 Broy./Diag. 0.40E+00 7.1 0.00001858 -4911.6159013919 8.31E-05
21 Broy./Diag. 0.40E+00 7.5 0.00001641 -4911.6159746726 -7.33E-05
22 Broy./Diag. 0.40E+00 7.2 0.00000919 -4911.6159492846 2.54E-05
23 Broy./Diag. 0.40E+00 7.5 0.00000454 -4911.6159526196 -3.33E-06
24 Broy./Diag. 0.40E+00 7.4 0.00000767 -4911.6159660585 -1.34E-05
25 Broy./Diag. 0.40E+00 7.5 0.00000663 -4911.6159852885 -1.92E-05
26 Broy./Diag. 0.40E+00 6.6 0.00000342 -4911.6159533025 3.20E-05
27 Broy./Diag. 0.40E+00 7.3 0.00000191 -4911.6159780553 -2.48E-05
28 Broy./Diag. 0.40E+00 7.1 0.00000233 -4911.6159666573 1.14E-05
29 Broy./Diag. 0.40E+00 7.1 0.00000189 -4911.6159680877 -1.43E-06
30 Broy./Diag. 0.40E+00 7.1 0.00000217 -4911.6159748139 -6.73E-06
31 Broy./Diag. 0.40E+00 7.3 0.00000222 -4911.6159740901 7.24E-07
32 Broy./Diag. 0.40E+00 7.5 0.00000138 -4911.6159668409 7.25E-06
33 Broy./Diag. 0.40E+00 7.1 0.00000107 -4911.6159739486 -7.11E-06
34 Broy./Diag. 0.40E+00 6.9 0.00000088 -4911.6159663920 7.56E-06
*** SCF run converged in 34 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008227062950
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.77615117731284
Hartree energy: 1781.45141955533381
Exchange-correlation energy: -779.51566997015686
Electronic entropic energy: -0.23752692509666
Fermi energy: 0.08792437742922
Total energy: -4911.61596639203071
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.615965166152819
MD| ***************************************************************************
MD| Step number 90
MD| Time [fs] 180.000000
MD| Conserved quantity [hartree] -0.491126740048E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 254.012129 298.765824
MD| Energy drift per atom [K] 0.108215498520E+03 0.489608856655E+02
MD| Potential energy [hartree] -0.491161596517E+04 -0.491166097036E+04
MD| Kinetic energy [hartree] 0.348564686205E+00 0.364980855861E+00
MD| Temperature [K] 928.842963 972.588196
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.02270234 -4911.6117683574 -4.91E+03
2 Broy./Diag. 0.40E+00 7.7 0.04709648 -4911.6992124806 -8.74E-02
3 Broy./Diag. 0.40E+00 8.0 0.05112946 -4911.3533909735 3.46E-01
4 Broy./Diag. 0.40E+00 7.1 0.02530810 -4911.6955866147 -3.42E-01
5 Broy./Diag. 0.40E+00 7.1 0.01005339 -4911.6077586720 8.78E-02
6 Broy./Diag. 0.40E+00 7.5 0.00333678 -4911.6061363066 1.62E-03
7 Broy./Diag. 0.40E+00 7.3 0.00215694 -4911.6095866999 -3.45E-03
8 Broy./Diag. 0.40E+00 7.2 0.00108749 -4911.6155061492 -5.92E-03
9 Broy./Diag. 0.40E+00 7.3 0.00077040 -4911.6131878814 2.32E-03
10 Broy./Diag. 0.40E+00 7.5 0.00055173 -4911.6093131803 3.87E-03
11 Broy./Diag. 0.40E+00 7.3 0.00034209 -4911.6131654503 -3.85E-03
12 Broy./Diag. 0.40E+00 7.3 0.00031790 -4911.6124311037 7.34E-04
13 Broy./Diag. 0.40E+00 7.1 0.00014639 -4911.6127751459 -3.44E-04
14 Broy./Diag. 0.40E+00 7.1 0.00007795 -4911.6128726858 -9.75E-05
15 Broy./Diag. 0.40E+00 7.5 0.00008333 -4911.6129005124 -2.78E-05
16 Broy./Diag. 0.40E+00 7.1 0.00004805 -4911.6128942308 6.28E-06
17 Broy./Diag. 0.40E+00 6.8 0.00005385 -4911.6129925184 -9.83E-05
18 Broy./Diag. 0.40E+00 7.3 0.00006529 -4911.6130199320 -2.74E-05
19 Broy./Diag. 0.40E+00 7.1 0.00003916 -4911.6130988139 -7.89E-05
20 Broy./Diag. 0.40E+00 7.5 0.00001657 -4911.6130478792 5.09E-05
21 Broy./Diag. 0.40E+00 7.2 0.00001179 -4911.6130936403 -4.58E-05
22 Broy./Diag. 0.40E+00 7.0 0.00000775 -4911.6131060820 -1.24E-05
23 Broy./Diag. 0.40E+00 7.3 0.00000507 -4911.6131036968 2.39E-06
24 Broy./Diag. 0.40E+00 7.5 0.00001195 -4911.6131119058 -8.21E-06
25 Broy./Diag. 0.40E+00 6.9 0.00001055 -4911.6131293236 -1.74E-05
26 Broy./Diag. 0.40E+00 7.3 0.00000394 -4911.6131008356 2.85E-05
27 Broy./Diag. 0.40E+00 7.0 0.00000214 -4911.6131198098 -1.90E-05
28 Broy./Diag. 0.40E+00 7.6 0.00000257 -4911.6131225660 -2.76E-06
29 Broy./Diag. 0.40E+00 7.1 0.00000198 -4911.6131123475 1.02E-05
30 Broy./Diag. 0.40E+00 7.1 0.00000358 -4911.6131206410 -8.29E-06
31 Broy./Diag. 0.40E+00 7.3 0.00000373 -4911.6131232027 -2.56E-06
32 Broy./Diag. 0.40E+00 6.9 0.00000179 -4911.6131103917 1.28E-05
33 Broy./Diag. 0.40E+00 7.1 0.00000103 -4911.6131194116 -9.02E-06
34 Broy./Diag. 0.40E+00 7.4 0.00000118 -4911.6131190514 3.60E-07
35 Broy./Diag. 0.40E+00 6.9 0.00000075 -4911.6131117003 7.35E-06
*** SCF run converged in 35 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008232606709
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.79450189602767
Hartree energy: 1781.44050184246862
Exchange-correlation energy: -779.52015676851647
Electronic entropic energy: -0.23761850934510
Fermi energy: 0.08795148066362
Total energy: -4911.61311170025510
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.613110046037036
MD| ***************************************************************************
MD| Step number 91
MD| Time [fs] 182.000000
MD| Conserved quantity [hartree] -0.491125087978E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 261.719231 298.358718
MD| Energy drift per atom [K] 0.142536663481E+03 0.499891909162E+02
MD| Potential energy [hartree] -0.491161311005E+04 -0.491166044443E+04
MD| Kinetic energy [hartree] 0.362230262441E+00 0.364950629560E+00
MD| Temperature [K] 965.258511 972.507650
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.02513009 -4911.6094477155 -4.91E+03
2 Broy./Diag. 0.40E+00 7.3 0.05321055 -4911.7110973346 -1.02E-01
3 Broy./Diag. 0.40E+00 7.2 0.05430509 -4911.3175345822 3.94E-01
4 Broy./Diag. 0.40E+00 7.1 0.02494600 -4911.6826961438 -3.65E-01
5 Broy./Diag. 0.40E+00 7.3 0.01063418 -4911.6072390397 7.55E-02
6 Broy./Diag. 0.40E+00 7.1 0.00281578 -4911.6067065358 5.33E-04
7 Broy./Diag. 0.40E+00 6.8 0.00201042 -4911.6066990846 7.45E-06
8 Broy./Diag. 0.40E+00 6.9 0.00130773 -4911.6151047737 -8.41E-03
9 Broy./Diag. 0.40E+00 7.3 0.00086583 -4911.6112332668 3.87E-03
10 Broy./Diag. 0.40E+00 7.0 0.00055249 -4911.6068629591 4.37E-03
11 Broy./Diag. 0.40E+00 7.0 0.00043703 -4911.6114676961 -4.60E-03
12 Broy./Diag. 0.40E+00 7.1 0.00030512 -4911.6104369536 1.03E-03
13 Broy./Diag. 0.40E+00 7.3 0.00018348 -4911.6104190250 1.79E-05
14 Broy./Diag. 0.40E+00 7.3 0.00014189 -4911.6105715564 -1.53E-04
15 Broy./Diag. 0.40E+00 7.3 0.00011366 -4911.6108865307 -3.15E-04
16 Broy./Diag. 0.40E+00 7.5 0.00008629 -4911.6105899737 2.97E-04
17 Broy./Diag. 0.40E+00 7.3 0.00006612 -4911.6103831818 2.07E-04
18 Broy./Diag. 0.40E+00 7.1 0.00004027 -4911.6107989744 -4.16E-04
19 Broy./Diag. 0.40E+00 6.8 0.00002971 -4911.6105667166 2.32E-04
20 Broy./Diag. 0.40E+00 7.1 0.00002207 -4911.6106803152 -1.14E-04
21 Broy./Diag. 0.40E+00 7.0 0.00001680 -4911.6106729903 7.32E-06
22 Broy./Diag. 0.40E+00 7.7 0.00001094 -4911.6106795029 -6.51E-06
23 Broy./Diag. 0.40E+00 6.3 0.00001093 -4911.6106751516 4.35E-06
24 Broy./Diag. 0.40E+00 7.1 0.00000699 -4911.6107424067 -6.73E-05
25 Broy./Diag. 0.40E+00 7.7 0.00000698 -4911.6107029251 3.95E-05
26 Broy./Diag. 0.40E+00 6.9 0.00000415 -4911.6107334758 -3.06E-05
27 Broy./Diag. 0.40E+00 7.0 0.00000557 -4911.6107249374 8.54E-06
28 Broy./Diag. 0.40E+00 7.4 0.00000318 -4911.6107310036 -6.07E-06
29 Broy./Diag. 0.40E+00 6.9 0.00000210 -4911.6107287685 2.24E-06
30 Broy./Diag. 0.40E+00 7.3 0.00000268 -4911.6107402268 -1.15E-05
31 Broy./Diag. 0.40E+00 6.9 0.00000235 -4911.6107263513 1.39E-05
32 Broy./Diag. 0.40E+00 6.9 0.00000126 -4911.6107336441 -7.29E-06
33 Broy./Diag. 0.40E+00 7.5 0.00000196 -4911.6107304668 3.18E-06
34 Broy./Diag. 0.40E+00 7.5 0.00000131 -4911.6107339498 -3.48E-06
35 Broy./Diag. 0.40E+00 7.1 0.00000085 -4911.6107317110 2.24E-06
*** SCF run converged in 35 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008237323741
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.81009540220930
Hartree energy: 1781.43101596895076
Exchange-correlation energy: -779.52383577320325
Electronic entropic energy: -0.23766719817825
Fermi energy: 0.08798235757443
Total energy: -4911.61073171104908
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.610728799495519
MD| ***************************************************************************
MD| Step number 92
MD| Time [fs] 184.000000
MD| Conserved quantity [hartree] -0.491127127032E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 257.963786 297.919643
MD| Energy drift per atom [K] 0.100176037616E+03 0.505347001195E+02
MD| Potential energy [hartree] -0.491161072880E+04 -0.491165990404E+04
MD| Kinetic energy [hartree] 0.339458477350E+00 0.364673540949E+00
MD| Temperature [K] 904.577056 971.769274
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.8 0.02841650 -4911.6072601162 -4.91E+03
2 Broy./Diag. 0.40E+00 7.3 0.05035808 -4911.6970245420 -8.98E-02
3 Broy./Diag. 0.40E+00 7.4 0.04899768 -4911.3349031043 3.62E-01
4 Broy./Diag. 0.40E+00 7.0 0.02485512 -4911.6793199809 -3.44E-01
5 Broy./Diag. 0.40E+00 7.2 0.01187911 -4911.5985681140 8.08E-02
6 Broy./Diag. 0.40E+00 7.1 0.00334391 -4911.6084413584 -9.87E-03
7 Broy./Diag. 0.40E+00 7.3 0.00230922 -4911.6043864216 4.05E-03
8 Broy./Diag. 0.40E+00 7.0 0.00151793 -4911.6129441155 -8.56E-03
9 Broy./Diag. 0.40E+00 6.8 0.00085475 -4911.6098072874 3.14E-03
10 Broy./Diag. 0.40E+00 7.0 0.00054430 -4911.6046126691 5.19E-03
11 Broy./Diag. 0.40E+00 7.0 0.00047939 -4911.6094249402 -4.81E-03
12 Broy./Diag. 0.40E+00 7.5 0.00036583 -4911.6083991977 1.03E-03
13 Broy./Diag. 0.40E+00 7.3 0.00017233 -4911.6086301263 -2.31E-04
14 Broy./Diag. 0.40E+00 7.7 0.00020028 -4911.6083983915 2.32E-04
15 Broy./Diag. 0.40E+00 7.2 0.00016673 -4911.6087650513 -3.67E-04
16 Broy./Diag. 0.40E+00 7.1 0.00011435 -4911.6085839067 1.81E-04
17 Broy./Diag. 0.40E+00 6.9 0.00008947 -4911.6079569825 6.27E-04
18 Broy./Diag. 0.40E+00 7.1 0.00008611 -4911.6086757666 -7.19E-04
19 Broy./Diag. 0.40E+00 7.5 0.00006194 -4911.6085052545 1.71E-04
20 Broy./Diag. 0.40E+00 7.5 0.00002714 -4911.6085495728 -4.43E-05
21 Broy./Diag. 0.40E+00 7.1 0.00001628 -4911.6085182437 3.13E-05
22 Broy./Diag. 0.40E+00 7.7 0.00002109 -4911.6085606608 -4.24E-05
23 Broy./Diag. 0.40E+00 7.2 0.00001732 -4911.6085847777 -2.41E-05
24 Broy./Diag. 0.40E+00 7.1 0.00000780 -4911.6085479867 3.68E-05
25 Broy./Diag. 0.40E+00 7.1 0.00001397 -4911.6086072913 -5.93E-05
26 Broy./Diag. 0.40E+00 6.9 0.00001119 -4911.6085599813 4.73E-05
27 Broy./Diag. 0.40E+00 7.0 0.00000501 -4911.6085807654 -2.08E-05
28 Broy./Diag. 0.40E+00 7.4 0.00000445 -4911.6085812026 -4.37E-07
29 Broy./Diag. 0.40E+00 6.7 0.00000113 -4911.6085961747 -1.50E-05
30 Broy./Diag. 0.40E+00 6.9 0.00000194 -4911.6085984366 -2.26E-06
31 Broy./Diag. 0.40E+00 7.1 0.00000307 -4911.6086003446 -1.91E-06
32 Broy./Diag. 0.40E+00 7.3 0.00000341 -4911.6085982102 2.13E-06
33 Broy./Diag. 0.40E+00 7.3 0.00000176 -4911.6086059594 -7.75E-06
34 Broy./Diag. 0.40E+00 7.3 0.00000092 -4911.6086024059 3.55E-06
*** SCF run converged in 34 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008241579532
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.82142952590357
Hartree energy: 1781.42394962213211
Exchange-correlation energy: -779.52596339381989
Electronic entropic energy: -0.23767807497059
Fermi energy: 0.08801581475039
Total energy: -4911.60860240588681
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.608599976053483
MD| ***************************************************************************
MD| Step number 93
MD| Time [fs] 186.000000
MD| Conserved quantity [hartree] -0.491126659596E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 252.778783 297.434257
MD| Energy drift per atom [K] 0.109886850380E+03 0.511728952836E+02
MD| Potential energy [hartree] -0.491160859998E+04 -0.491165935238E+04
MD| Kinetic energy [hartree] 0.342004011238E+00 0.364429782565E+00
MD| Temperature [K] 911.360306 971.119715
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.03133052 -4911.6049161803 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.05246473 -4911.6756993467 -7.08E-02
3 Broy./Diag. 0.40E+00 7.3 0.04714758 -4911.3732358189 3.02E-01
4 Broy./Diag. 0.40E+00 7.6 0.02609782 -4911.6783827916 -3.05E-01
5 Broy./Diag. 0.40E+00 7.3 0.01272197 -4911.5911823382 8.72E-02
6 Broy./Diag. 0.40E+00 7.4 0.00383635 -4911.6088748740 -1.77E-02
7 Broy./Diag. 0.40E+00 7.1 0.00253012 -4911.6023354688 6.54E-03
8 Broy./Diag. 0.40E+00 6.9 0.00166010 -4911.6105173508 -8.18E-03
9 Broy./Diag. 0.40E+00 6.7 0.00081198 -4911.6079917339 2.53E-03
10 Broy./Diag. 0.40E+00 6.9 0.00051559 -4911.6025756938 5.42E-03
11 Broy./Diag. 0.40E+00 7.1 0.00047327 -4911.6071851431 -4.61E-03
12 Broy./Diag. 0.40E+00 7.5 0.00039600 -4911.6062237067 9.61E-04
13 Broy./Diag. 0.40E+00 7.1 0.00019636 -4911.6066427438 -4.19E-04
14 Broy./Diag. 0.40E+00 7.2 0.00020632 -4911.6061726867 4.70E-04
15 Broy./Diag. 0.40E+00 6.9 0.00017346 -4911.6064771279 -3.04E-04
16 Broy./Diag. 0.40E+00 7.3 0.00011774 -4911.6064010340 7.61E-05
17 Broy./Diag. 0.40E+00 7.1 0.00009483 -4911.6056785703 7.22E-04
18 Broy./Diag. 0.40E+00 7.5 0.00008928 -4911.6064132092 -7.35E-04
19 Broy./Diag. 0.40E+00 7.1 0.00006882 -4911.6062657577 1.47E-04
20 Broy./Diag. 0.40E+00 7.0 0.00002939 -4911.6063400301 -7.43E-05
21 Broy./Diag. 0.40E+00 7.3 0.00002192 -4911.6062638702 7.62E-05
22 Broy./Diag. 0.40E+00 6.9 0.00002405 -4911.6063031248 -3.93E-05
23 Broy./Diag. 0.40E+00 7.0 0.00001735 -4911.6063457785 -4.27E-05
24 Broy./Diag. 0.40E+00 6.8 0.00001702 -4911.6062692409 7.65E-05
25 Broy./Diag. 0.40E+00 7.1 0.00002114 -4911.6063518972 -8.27E-05
26 Broy./Diag. 0.40E+00 7.4 0.00001237 -4911.6063149144 3.70E-05
27 Broy./Diag. 0.40E+00 6.9 0.00000688 -4911.6063339748 -1.91E-05
28 Broy./Diag. 0.40E+00 7.3 0.00000701 -4911.6063236127 1.04E-05
29 Broy./Diag. 0.40E+00 7.1 0.00000912 -4911.6063291329 -5.52E-06
30 Broy./Diag. 0.40E+00 7.3 0.00000561 -4911.6063671332 -3.80E-05
31 Broy./Diag. 0.40E+00 7.1 0.00000786 -4911.6063322895 3.48E-05
32 Broy./Diag. 0.40E+00 7.5 0.00000650 -4911.6063523558 -2.01E-05
33 Broy./Diag. 0.40E+00 7.4 0.00000291 -4911.6063433445 9.01E-06
34 Broy./Diag. 0.40E+00 8.8 0.00000270 -4911.6063480263 -4.68E-06
35 Broy./Diag. 0.40E+00 6.9 0.00000283 -4911.6063497738 -1.75E-06
36 Broy./Diag. 0.40E+00 10.1 0.00000231 -4911.6063440770 5.70E-06
37 Broy./Diag. 0.40E+00 9.7 0.00000317 -4911.6063569466 -1.29E-05
38 Broy./Diag. 0.40E+00 11.8 0.00000256 -4911.6063473002 9.65E-06
39 Broy./Diag. 0.40E+00 9.7 0.00000130 -4911.6063523753 -5.08E-06
40 Broy./Diag. 0.40E+00 7.1 0.00000127 -4911.6063519554 4.20E-07
41 Broy./Diag. 0.40E+00 7.2 0.00000127 -4911.6063504114 1.54E-06
42 Broy./Diag. 0.40E+00 7.9 0.00000100 -4911.6063534250 -3.01E-06
*** SCF run converged in 42 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008246436669
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.83092305470700
Hartree energy: 1781.41808739474436
Exchange-correlation energy: -779.52738360581895
Electronic entropic energy: -0.23764019256891
Fermi energy: 0.08804907579626
Total energy: -4911.60635342498153
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.606352969517502
MD| ***************************************************************************
MD| Step number 94
MD| Time [fs] 188.000000
MD| Conserved quantity [hartree] -0.491126774368E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 324.120340 297.718152
MD| Energy drift per atom [K] 0.107502514290E+03 0.517721465496E+02
MD| Potential energy [hartree] -0.491160635297E+04 -0.491165878856E+04
MD| Kinetic energy [hartree] 0.338609290380E+00 0.364155096478E+00
MD| Temperature [K] 902.314173 970.387742
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.03075333 -4911.6029742446 -4.91E+03
2 Broy./Diag. 0.40E+00 7.5 0.05863438 -4911.6745692080 -7.16E-02
3 Broy./Diag. 0.40E+00 7.3 0.04740698 -4911.3997045660 2.75E-01
4 Broy./Diag. 0.40E+00 7.1 0.02685034 -4911.6777171532 -2.78E-01
5 Broy./Diag. 0.40E+00 6.9 0.01321681 -4911.5881036517 8.96E-02
6 Broy./Diag. 0.40E+00 7.1 0.00384018 -4911.6091463106 -2.10E-02
7 Broy./Diag. 0.40E+00 7.1 0.00234680 -4911.6012596308 7.89E-03
8 Broy./Diag. 0.40E+00 6.9 0.00160116 -4911.6091909222 -7.93E-03
9 Broy./Diag. 0.40E+00 7.1 0.00074762 -4911.6062105792 2.98E-03
10 Broy./Diag. 0.40E+00 6.9 0.00048114 -4911.6013458901 4.86E-03
11 Broy./Diag. 0.40E+00 7.3 0.00044710 -4911.6055874040 -4.24E-03
12 Broy./Diag. 0.40E+00 7.4 0.00040943 -4911.6045156118 1.07E-03
13 Broy./Diag. 0.40E+00 6.8 0.00022218 -4911.6049865171 -4.71E-04
14 Broy./Diag. 0.40E+00 8.2 0.00018065 -4911.6044274861 5.59E-04
15 Broy./Diag. 0.40E+00 7.4 0.00016112 -4911.6047336216 -3.06E-04
16 Broy./Diag. 0.40E+00 9.5 0.00010910 -4911.6045703046 1.63E-04
17 Broy./Diag. 0.40E+00 7.9 0.00008044 -4911.6039228832 6.47E-04
18 Broy./Diag. 0.40E+00 10.2 0.00008324 -4911.6045813364 -6.58E-04
19 Broy./Diag. 0.40E+00 8.4 0.00006881 -4911.6043768836 2.04E-04
20 Broy./Diag. 0.40E+00 6.6 0.00003069 -4911.6044501768 -7.33E-05
21 Broy./Diag. 0.40E+00 7.4 0.00002120 -4911.6043800490 7.01E-05
22 Broy./Diag. 0.40E+00 6.9 0.00002308 -4911.6044244943 -4.44E-05
23 Broy./Diag. 0.40E+00 7.1 0.00001756 -4911.6044545201 -3.00E-05
24 Broy./Diag. 0.40E+00 7.0 0.00001720 -4911.6043719508 8.26E-05
25 Broy./Diag. 0.40E+00 7.5 0.00002283 -4911.6044651954 -9.32E-05
26 Broy./Diag. 0.40E+00 7.0 0.00001402 -4911.6044224107 4.28E-05
27 Broy./Diag. 0.40E+00 7.7 0.00000693 -4911.6044397672 -1.74E-05
28 Broy./Diag. 0.40E+00 6.8 0.00000792 -4911.6044281791 1.16E-05
29 Broy./Diag. 0.40E+00 7.3 0.00000873 -4911.6044341498 -5.97E-06
30 Broy./Diag. 0.40E+00 7.3 0.00000624 -4911.6044693284 -3.52E-05
31 Broy./Diag. 0.40E+00 6.8 0.00000815 -4911.6044314856 3.78E-05
32 Broy./Diag. 0.40E+00 7.1 0.00000676 -4911.6044560853 -2.46E-05
33 Broy./Diag. 0.40E+00 6.9 0.00000291 -4911.6044477718 8.31E-06
34 Broy./Diag. 0.40E+00 6.9 0.00000287 -4911.6044530103 -5.24E-06
35 Broy./Diag. 0.40E+00 6.9 0.00000308 -4911.6044539904 -9.80E-07
36 Broy./Diag. 0.40E+00 7.3 0.00000237 -4911.6044473871 6.60E-06
37 Broy./Diag. 0.40E+00 7.1 0.00000308 -4911.6044620257 -1.46E-05
38 Broy./Diag. 0.40E+00 7.1 0.00000253 -4911.6044519073 1.01E-05
39 Broy./Diag. 0.40E+00 7.3 0.00000123 -4911.6044564386 -4.53E-06
40 Broy./Diag. 0.40E+00 7.0 0.00000126 -4911.6044562881 1.51E-07
41 Broy./Diag. 0.40E+00 7.8 0.00000127 -4911.6044558103 4.78E-07
42 Broy./Diag. 0.40E+00 7.1 0.00000100 -4911.6044587240 -2.91E-06
*** SCF run converged in 42 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008250869542
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.83485741612367
Hartree energy: 1781.41581880154195
Exchange-correlation energy: -779.52726078493288
Electronic entropic energy: -0.23753412202497
Fermi energy: 0.08807400258959
Total energy: -4911.60445872399669
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.604459274474721
MD| ***************************************************************************
MD| Step number 95
MD| Time [fs] 190.000000
MD| Conserved quantity [hartree] -0.491128296660E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 316.265198 297.913384
MD| Energy drift per atom [K] 0.758774232379E+02 0.520258863042E+02
MD| Potential energy [hartree] -0.491160445927E+04 -0.491165821667E+04
MD| Kinetic energy [hartree] 0.321492670154E+00 0.363706018306E+00
MD| Temperature [K] 856.702403 969.191054
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.6 0.02703277 -4911.6016175978 -4.91E+03
2 Broy./Diag. 0.40E+00 6.9 0.05693231 -4911.6400803257 -3.85E-02
3 Broy./Diag. 0.40E+00 7.1 0.05014739 -4911.4915669200 1.49E-01
4 Broy./Diag. 0.40E+00 7.1 0.01525124 -4911.6475095519 -1.56E-01
5 Broy./Diag. 0.40E+00 7.3 0.01147832 -4911.5940894591 5.34E-02
6 Broy./Diag. 0.40E+00 7.1 0.00771095 -4911.6163983235 -2.23E-02
7 Broy./Diag. 0.40E+00 7.3 0.00243454 -4911.5980382989 1.84E-02
8 Broy./Diag. 0.40E+00 6.9 0.00153577 -4911.6100147681 -1.20E-02
9 Broy./Diag. 0.40E+00 6.8 0.00050758 -4911.6040482188 5.97E-03
10 Broy./Diag. 0.40E+00 7.5 0.00034399 -4911.6014224719 2.63E-03
11 Broy./Diag. 0.40E+00 6.6 0.00022406 -4911.6039078389 -2.49E-03
12 Broy./Diag. 0.40E+00 7.5 0.00041595 -4911.6030939279 8.14E-04
13 Broy./Diag. 0.40E+00 7.4 0.00034319 -4911.6037979264 -7.04E-04
14 Broy./Diag. 0.40E+00 6.9 0.00016099 -4911.6029378433 8.60E-04
15 Broy./Diag. 0.40E+00 7.1 0.00013317 -4911.6035616280 -6.24E-04
16 Broy./Diag. 0.40E+00 6.8 0.00008789 -4911.6031751011 3.87E-04
17 Broy./Diag. 0.40E+00 7.3 0.00006332 -4911.6028627140 3.12E-04
18 Broy./Diag. 0.40E+00 7.3 0.00005348 -4911.6032876859 -4.25E-04
19 Broy./Diag. 0.40E+00 6.8 0.00006982 -4911.6030455491 2.42E-04
20 Broy./Diag. 0.40E+00 7.1 0.00004933 -4911.6031948610 -1.49E-04
21 Broy./Diag. 0.40E+00 7.1 0.00002085 -4911.6030797018 1.15E-04
22 Broy./Diag. 0.40E+00 7.1 0.00002201 -4911.6031758902 -9.62E-05
23 Broy./Diag. 0.40E+00 6.7 0.00001675 -4911.6031669158 8.97E-06
24 Broy./Diag. 0.40E+00 7.5 0.00001235 -4911.6031200657 4.69E-05
25 Broy./Diag. 0.40E+00 7.1 0.00001951 -4911.6032055680 -8.55E-05
26 Broy./Diag. 0.40E+00 6.9 0.00001765 -4911.6031434369 6.21E-05
27 Broy./Diag. 0.40E+00 7.3 0.00000981 -4911.6031764912 -3.31E-05
28 Broy./Diag. 0.40E+00 7.2 0.00000823 -4911.6031487665 2.77E-05
29 Broy./Diag. 0.40E+00 6.9 0.00000674 -4911.6031725454 -2.38E-05
30 Broy./Diag. 0.40E+00 7.0 0.00000570 -4911.6031886081 -1.61E-05
31 Broy./Diag. 0.40E+00 6.7 0.00000539 -4911.6031607923 2.78E-05
32 Broy./Diag. 0.40E+00 7.1 0.00000735 -4911.6031877952 -2.70E-05
33 Broy./Diag. 0.40E+00 6.9 0.00000446 -4911.6031729555 1.48E-05
34 Broy./Diag. 0.40E+00 7.4 0.00000312 -4911.6031832123 -1.03E-05
35 Broy./Diag. 0.40E+00 7.7 0.00000227 -4911.6031766343 6.58E-06
36 Broy./Diag. 0.40E+00 7.1 0.00000228 -4911.6031771692 -5.35E-07
37 Broy./Diag. 0.40E+00 7.1 0.00000170 -4911.6031879035 -1.07E-05
38 Broy./Diag. 0.40E+00 6.9 0.00000249 -4911.6031780005 9.90E-06
39 Broy./Diag. 0.40E+00 7.1 0.00000187 -4911.6031841779 -6.18E-06
40 Broy./Diag. 0.40E+00 7.3 0.00000116 -4911.6031817541 2.42E-06
41 Broy./Diag. 0.40E+00 6.9 0.00000105 -4911.6031840677 -2.31E-06
42 Broy./Diag. 0.40E+00 7.1 0.00000084 -4911.6031837701 2.98E-07
*** SCF run converged in 42 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008254175732
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.83086403894504
Hartree energy: 1781.41842056167161
Exchange-correlation energy: -779.52475297238630
Electronic entropic energy: -0.23737541082285
Fermi energy: 0.08808754710660
Total energy: -4911.60318377008934
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.603184525597499
MD| ***************************************************************************
MD| Step number 96
MD| Time [fs] 192.000000
MD| Conserved quantity [hartree] -0.491130459825E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 307.029721 298.008346
MD| Energy drift per atom [K] 0.309384451606E+02 0.518062254590E+02
MD| Potential energy [hartree] -0.491160318453E+04 -0.491165764342E+04
MD| Kinetic energy [hartree] 0.298586277593E+00 0.363027687674E+00
MD| Temperature [K] 795.662250 967.383462
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.02316662 -4911.6010093436 -4.91E+03
2 Broy./Diag. 0.40E+00 7.5 0.04910898 -4911.6133700897 -1.24E-02
3 Broy./Diag. 0.40E+00 7.1 0.04688613 -4911.5416919365 7.17E-02
4 Broy./Diag. 0.40E+00 7.1 0.01843221 -4911.6247533842 -8.31E-02
5 Broy./Diag. 0.40E+00 7.3 0.00611019 -4911.6027258126 2.20E-02
6 Broy./Diag. 0.40E+00 7.7 0.00411078 -4911.5987435454 3.98E-03
7 Broy./Diag. 0.40E+00 7.0 0.00193106 -4911.6032802247 -4.54E-03
8 Broy./Diag. 0.40E+00 7.3 0.00166833 -4911.6074390008 -4.16E-03
9 Broy./Diag. 0.40E+00 6.8 0.00070039 -4911.6017488475 5.69E-03
10 Broy./Diag. 0.40E+00 7.2 0.00035530 -4911.6035033192 -1.75E-03
11 Broy./Diag. 0.40E+00 6.9 0.00023003 -4911.6027637607 7.40E-04
12 Broy./Diag. 0.40E+00 7.7 0.00022053 -4911.6022492560 5.15E-04
13 Broy./Diag. 0.40E+00 7.0 0.00019958 -4911.6027112892 -4.62E-04
14 Broy./Diag. 0.40E+00 7.8 0.00012856 -4911.6026638066 4.75E-05
15 Broy./Diag. 0.40E+00 7.1 0.00015905 -4911.6027595092 -9.57E-05
16 Broy./Diag. 0.40E+00 7.1 0.00014110 -4911.6023496115 4.10E-04
17 Broy./Diag. 0.40E+00 7.3 0.00005123 -4911.6028020032 -4.52E-04
18 Broy./Diag. 0.40E+00 7.1 0.00004030 -4911.6026576883 1.44E-04
19 Broy./Diag. 0.40E+00 7.1 0.00002808 -4911.6026292907 2.84E-05
20 Broy./Diag. 0.40E+00 7.1 0.00002493 -4911.6027318509 -1.03E-04
21 Broy./Diag. 0.40E+00 7.5 0.00001901 -4911.6026897723 4.21E-05
22 Broy./Diag. 0.40E+00 7.8 0.00001573 -4911.6026943086 -4.54E-06
23 Broy./Diag. 0.40E+00 7.3 0.00001520 -4911.6026843007 1.00E-05
24 Broy./Diag. 0.40E+00 6.8 0.00000802 -4911.6027194715 -3.52E-05
25 Broy./Diag. 0.40E+00 7.3 0.00000700 -4911.6027001015 1.94E-05
26 Broy./Diag. 0.40E+00 7.1 0.00000449 -4911.6027475237 -4.74E-05
27 Broy./Diag. 0.40E+00 7.1 0.00000595 -4911.6027261867 2.13E-05
28 Broy./Diag. 0.40E+00 7.0 0.00000314 -4911.6027246361 1.55E-06
29 Broy./Diag. 0.40E+00 6.9 0.00000421 -4911.6027290990 -4.46E-06
30 Broy./Diag. 0.40E+00 7.1 0.00000339 -4911.6027365812 -7.48E-06
31 Broy./Diag. 0.40E+00 7.1 0.00000211 -4911.6027312057 5.38E-06
32 Broy./Diag. 0.40E+00 6.7 0.00000138 -4911.6027404900 -9.28E-06
33 Broy./Diag. 0.40E+00 7.2 0.00000200 -4911.6027372061 3.28E-06
34 Broy./Diag. 0.40E+00 7.1 0.00000163 -4911.6027370072 1.99E-07
35 Broy./Diag. 0.40E+00 7.6 0.00000189 -4911.6027368511 1.56E-07
36 Broy./Diag. 0.40E+00 7.1 0.00000134 -4911.6027405840 -3.73E-06
37 Broy./Diag. 0.40E+00 7.5 0.00000074 -4911.6027364983 4.09E-06
*** SCF run converged in 37 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008256367238
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.82048649197168
Hartree energy: 1781.42458947820842
Exchange-correlation energy: -779.52030128056504
Electronic entropic energy: -0.23717126243574
Fermi energy: 0.08809419898214
Total energy: -4911.60273649826013
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.602733701236502
MD| ***************************************************************************
MD| Step number 97
MD| Time [fs] 194.000000
MD| Conserved quantity [hartree] -0.491129354938E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 275.048314 297.771644
MD| Energy drift per atom [K] 0.538920851258E+02 0.518277291669E+02
MD| Potential energy [hartree] -0.491160273370E+04 -0.491165707734E+04
MD| Kinetic energy [hartree] 0.309184323994E+00 0.362472601450E+00
MD| Temperature [K] 823.903553 965.904288
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.9 0.02441511 -4911.6012369369 -4.91E+03
2 Broy./Diag. 0.40E+00 6.9 0.03965634 -4911.5983678213 2.87E-03
3 Broy./Diag. 0.40E+00 7.5 0.04296772 -4911.5557414176 4.26E-02
4 Broy./Diag. 0.40E+00 6.8 0.02044610 -4911.6267035808 -7.10E-02
5 Broy./Diag. 0.40E+00 7.1 0.00542400 -4911.5990316167 2.77E-02
6 Broy./Diag. 0.40E+00 7.6 0.00574969 -4911.6098987794 -1.09E-02
7 Broy./Diag. 0.40E+00 7.0 0.00391068 -4911.5994183006 1.05E-02
8 Broy./Diag. 0.40E+00 7.3 0.00201369 -4911.6100088533 -1.06E-02
9 Broy./Diag. 0.40E+00 7.1 0.00046063 -4911.6024778497 7.53E-03
10 Broy./Diag. 0.40E+00 7.3 0.00036811 -4911.6036531862 -1.18E-03
11 Broy./Diag. 0.40E+00 7.5 0.00023430 -4911.6029751010 6.78E-04
12 Broy./Diag. 0.40E+00 7.1 0.00017270 -4911.6024918126 4.83E-04
13 Broy./Diag. 0.40E+00 7.1 0.00017648 -4911.6031466795 -6.55E-04
14 Broy./Diag. 0.40E+00 7.3 0.00019894 -4911.6027235530 4.23E-04
15 Broy./Diag. 0.40E+00 7.1 0.00014178 -4911.6030921079 -3.69E-04
16 Broy./Diag. 0.40E+00 7.3 0.00009201 -4911.6027512888 3.41E-04
17 Broy./Diag. 0.40E+00 7.0 0.00004105 -4911.6031091361 -3.58E-04
18 Broy./Diag. 0.40E+00 6.9 0.00002655 -4911.6029294905 1.80E-04
19 Broy./Diag. 0.40E+00 7.3 0.00002715 -4911.6030683196 -1.39E-04
20 Broy./Diag. 0.40E+00 7.3 0.00002982 -4911.6029939070 7.44E-05
21 Broy./Diag. 0.40E+00 7.1 0.00002339 -4911.6030461543 -5.22E-05
22 Broy./Diag. 0.40E+00 6.9 0.00001462 -4911.6030074705 3.87E-05
23 Broy./Diag. 0.40E+00 6.9 0.00000733 -4911.6030640848 -5.66E-05
24 Broy./Diag. 0.40E+00 6.9 0.00000481 -4911.6030332696 3.08E-05
25 Broy./Diag. 0.40E+00 7.1 0.00000559 -4911.6030682204 -3.50E-05
26 Broy./Diag. 0.40E+00 7.4 0.00000751 -4911.6030541072 1.41E-05
27 Broy./Diag. 0.40E+00 7.3 0.00000613 -4911.6030668297 -1.27E-05
28 Broy./Diag. 0.40E+00 6.8 0.00000531 -4911.6030631872 3.64E-06
29 Broy./Diag. 0.40E+00 6.9 0.00000300 -4911.6030842277 -2.10E-05
30 Broy./Diag. 0.40E+00 7.3 0.00000174 -4911.6030711384 1.31E-05
31 Broy./Diag. 0.40E+00 6.8 0.00000162 -4911.6030833243 -1.22E-05
32 Broy./Diag. 0.40E+00 7.5 0.00000242 -4911.6030782649 5.06E-06
33 Broy./Diag. 0.40E+00 7.3 0.00000258 -4911.6030811655 -2.90E-06
34 Broy./Diag. 0.40E+00 6.6 0.00000203 -4911.6030787988 2.37E-06
35 Broy./Diag. 0.40E+00 7.1 0.00000125 -4911.6030854478 -6.65E-06
36 Broy./Diag. 0.40E+00 7.1 0.00000064 -4911.6030786353 6.81E-06
*** SCF run converged in 36 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008256200545
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.80389672962701
Hartree energy: 1781.43400224254401
Exchange-correlation energy: -779.51370433138209
Electronic entropic energy: -0.23693335254896
Fermi energy: 0.08809361548051
Total energy: -4911.60307863527123
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.603074542528702
MD| ***************************************************************************
MD| Step number 98
MD| Time [fs] 196.000000
MD| Conserved quantity [hartree] -0.491129051729E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 265.622280 297.443590
MD| Energy drift per atom [K] 0.601911387499E+02 0.519130700810E+02
MD| Potential energy [hartree] -0.491160307454E+04 -0.491165652629E+04
MD| Kinetic energy [hartree] 0.312557252115E+00 0.361963261151E+00
MD| Temperature [K] 832.891614 964.547016
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.02416344 -4911.6018965211 -4.91E+03
2 Broy./Diag. 0.40E+00 7.3 0.03069826 -4911.5745988589 2.73E-02
3 Broy./Diag. 0.40E+00 7.3 0.03488911 -4911.5896494471 -1.51E-02
4 Broy./Diag. 0.40E+00 6.9 0.01869894 -4911.6069979932 -1.73E-02
5 Broy./Diag. 0.40E+00 6.9 0.00621294 -4911.6016414486 5.36E-03
6 Broy./Diag. 0.40E+00 7.0 0.00644916 -4911.5970154350 4.63E-03
7 Broy./Diag. 0.40E+00 6.9 0.00414267 -4911.6129345475 -1.59E-02
8 Broy./Diag. 0.40E+00 7.1 0.00209616 -4911.5939521773 1.90E-02
9 Broy./Diag. 0.40E+00 7.3 0.00077531 -4911.6032137195 -9.26E-03
10 Broy./Diag. 0.40E+00 7.2 0.00058061 -4911.6053304615 -2.12E-03
11 Broy./Diag. 0.40E+00 7.2 0.00028229 -4911.6035258989 1.80E-03
12 Broy./Diag. 0.40E+00 7.3 0.00022082 -4911.6030450070 4.81E-04
13 Broy./Diag. 0.40E+00 7.1 0.00028726 -4911.6033651193 -3.20E-04
14 Broy./Diag. 0.40E+00 7.1 0.00024930 -4911.6042645678 -8.99E-04
15 Broy./Diag. 0.40E+00 7.1 0.00012989 -4911.6031727650 1.09E-03
16 Broy./Diag. 0.40E+00 6.8 0.00014226 -4911.6036272487 -4.54E-04
17 Broy./Diag. 0.40E+00 7.5 0.00009340 -4911.6039332953 -3.06E-04
18 Broy./Diag. 0.40E+00 6.7 0.00006835 -4911.6036959289 2.37E-04
19 Broy./Diag. 0.40E+00 6.9 0.00006990 -4911.6036514779 4.45E-05
20 Broy./Diag. 0.40E+00 7.1 0.00006919 -4911.6036254544 2.60E-05
21 Broy./Diag. 0.40E+00 7.1 0.00004366 -4911.6039034814 -2.78E-04
22 Broy./Diag. 0.40E+00 7.4 0.00003700 -4911.6037202658 1.83E-04
23 Broy./Diag. 0.40E+00 7.0 0.00002767 -4911.6037160145 4.25E-06
24 Broy./Diag. 0.40E+00 7.1 0.00001834 -4911.6037959456 -7.99E-05
25 Broy./Diag. 0.40E+00 7.3 0.00001747 -4911.6037974733 -1.53E-06
26 Broy./Diag. 0.40E+00 7.5 0.00002403 -4911.6037985584 -1.09E-06
27 Broy./Diag. 0.40E+00 7.1 0.00001763 -4911.6037197554 7.88E-05
28 Broy./Diag. 0.40E+00 7.3 0.00001239 -4911.6038076795 -8.79E-05
29 Broy./Diag. 0.40E+00 6.9 0.00001091 -4911.6038057383 1.94E-06
30 Broy./Diag. 0.40E+00 7.1 0.00000671 -4911.6037836127 2.21E-05
31 Broy./Diag. 0.40E+00 8.0 0.00000595 -4911.6037942344 -1.06E-05
32 Broy./Diag. 0.40E+00 7.3 0.00000815 -4911.6037957065 -1.47E-06
33 Broy./Diag. 0.40E+00 6.8 0.00000660 -4911.6038218548 -2.61E-05
34 Broy./Diag. 0.40E+00 7.1 0.00000505 -4911.6037928901 2.90E-05
35 Broy./Diag. 0.40E+00 7.3 0.00000445 -4911.6037994968 -6.61E-06
36 Broy./Diag. 0.40E+00 7.1 0.00000302 -4911.6038115150 -1.20E-05
37 Broy./Diag. 0.40E+00 7.3 0.00000231 -4911.6038083517 3.16E-06
38 Broy./Diag. 0.40E+00 6.8 0.00000358 -4911.6038107822 -2.43E-06
39 Broy./Diag. 0.40E+00 7.2 0.00000299 -4911.6038024217 8.36E-06
40 Broy./Diag. 0.40E+00 7.5 0.00000187 -4911.6038164322 -1.40E-05
41 Broy./Diag. 0.40E+00 6.9 0.00000194 -4911.6038138772 2.55E-06
42 Broy./Diag. 0.40E+00 7.1 0.00000133 -4911.6038109255 2.95E-06
43 Broy./Diag. 0.40E+00 7.3 0.00000103 -4911.6038142303 -3.30E-06
44 Broy./Diag. 0.40E+00 7.7 0.00000148 -4911.6038141986 3.18E-08
45 Broy./Diag. 0.40E+00 6.7 0.00000141 -4911.6038180211 -3.82E-06
46 Broy./Diag. 0.40E+00 7.1 0.00000090 -4911.6038126609 5.36E-06
*** SCF run converged in 46 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008252868689
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.78271373555845
Hartree energy: 1781.44569214106150
Exchange-correlation energy: -779.50520450888666
Electronic entropic energy: -0.23667406205343
Fermi energy: 0.08808494343167
Total energy: -4911.60381266094464
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.603819210310576
MD| ***************************************************************************
MD| Step number 99
MD| Time [fs] 198.000000
MD| Conserved quantity [hartree] -0.491129166201E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 336.797279 297.841102
MD| Energy drift per atom [K] 0.578130197397E+02 0.519726655321E+02
MD| Potential energy [hartree] -0.491160381921E+04 -0.491165599390E+04
MD| Kinetic energy [hartree] 0.312157198204E+00 0.361460169606E+00
MD| Temperature [K] 831.825564 963.206395
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.02542322 -4911.6024933781 -4.91E+03
2 Broy./Diag. 0.40E+00 7.3 0.02230183 -4911.5613151183 4.12E-02
3 Broy./Diag. 0.40E+00 7.1 0.02709747 -4911.6090383293 -4.77E-02
4 Broy./Diag. 0.40E+00 7.7 0.01522136 -4911.5831366709 2.59E-02
5 Broy./Diag. 0.40E+00 7.4 0.01289338 -4911.6109839822 -2.78E-02
6 Broy./Diag. 0.40E+00 7.3 0.00863809 -4911.5862061103 2.48E-02
7 Broy./Diag. 0.40E+00 7.1 0.00275914 -4911.6144626317 -2.83E-02
8 Broy./Diag. 0.40E+00 7.3 0.00169365 -4911.5967002890 1.78E-02
9 Broy./Diag. 0.40E+00 7.3 0.00077034 -4911.6032187058 -6.52E-03
10 Broy./Diag. 0.40E+00 7.3 0.00058262 -4911.6067445616 -3.53E-03
11 Broy./Diag. 0.40E+00 7.1 0.00022914 -4911.6038399574 2.90E-03
12 Broy./Diag. 0.40E+00 7.2 0.00035620 -4911.6038064373 3.35E-05
13 Broy./Diag. 0.40E+00 6.9 0.00029354 -4911.6037023736 1.04E-04
14 Broy./Diag. 0.40E+00 6.9 0.00014842 -4911.6047218421 -1.02E-03
15 Broy./Diag. 0.40E+00 6.9 0.00011834 -4911.6039469751 7.75E-04
16 Broy./Diag. 0.40E+00 6.7 0.00012762 -4911.6042756894 -3.29E-04
17 Broy./Diag. 0.40E+00 7.3 0.00007521 -4911.6045812951 -3.06E-04
18 Broy./Diag. 0.40E+00 7.2 0.00004818 -4911.6042617682 3.20E-04
19 Broy./Diag. 0.40E+00 7.3 0.00005098 -4911.6044405636 -1.79E-04
20 Broy./Diag. 0.40E+00 6.9 0.00005472 -4911.6044220829 1.85E-05
21 Broy./Diag. 0.40E+00 7.0 0.00003195 -4911.6045697583 -1.48E-04
22 Broy./Diag. 0.40E+00 6.9 0.00002410 -4911.6044211216 1.49E-04
23 Broy./Diag. 0.40E+00 6.6 0.00002025 -4911.6044750493 -5.39E-05
24 Broy./Diag. 0.40E+00 7.2 0.00001635 -4911.6045229803 -4.79E-05
25 Broy./Diag. 0.40E+00 7.3 0.00001028 -4911.6044686108 5.44E-05
26 Broy./Diag. 0.40E+00 7.5 0.00001127 -4911.6045124102 -4.38E-05
27 Broy./Diag. 0.40E+00 7.1 0.00001370 -4911.6045094772 2.93E-06
28 Broy./Diag. 0.40E+00 7.1 0.00000729 -4911.6045584916 -4.90E-05
29 Broy./Diag. 0.40E+00 7.0 0.00000740 -4911.6045215655 3.69E-05
30 Broy./Diag. 0.40E+00 8.3 0.00000493 -4911.6045181891 3.38E-06
31 Broy./Diag. 0.40E+00 8.1 0.00000348 -4911.6045385225 -2.03E-05
32 Broy./Diag. 0.40E+00 9.7 0.00000372 -4911.6045294243 9.10E-06
33 Broy./Diag. 0.40E+00 10.3 0.00000376 -4911.6045390151 -9.59E-06
34 Broy./Diag. 0.40E+00 10.6 0.00000286 -4911.6045334397 5.58E-06
35 Broy./Diag. 0.40E+00 10.0 0.00000199 -4911.6045458122 -1.24E-05
36 Broy./Diag. 0.40E+00 7.3 0.00000220 -4911.6045399233 5.89E-06
37 Broy./Diag. 0.40E+00 6.8 0.00000145 -4911.6045345612 5.36E-06
38 Broy./Diag. 0.40E+00 7.1 0.00000099 -4911.6045406936 -6.13E-06
*** SCF run converged in 38 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008246426782
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.75628492288615
Hartree energy: 1781.46020675105456
Exchange-correlation energy: -779.49426632367647
Electronic entropic energy: -0.23642597221075
Fermi energy: 0.08806703541472
Total energy: -4911.60454069362277
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.604535521113576
MD| ***************************************************************************
MD| Step number 100
MD| Time [fs] 200.000000
MD| Conserved quantity [hartree] -0.491127900737E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 295.442665 297.817117
MD| Energy drift per atom [K] 0.841025904342E+02 0.522939647811E+02
MD| Potential energy [hartree] -0.491160453552E+04 -0.491165547931E+04
MD| Kinetic energy [hartree] 0.325528149816E+00 0.361100849408E+00
MD| Temperature [K] 867.456008 962.248891
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.02474966 -4911.6029281175 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.02513109 -4911.5479056586 5.50E-02
3 Broy./Diag. 0.40E+00 7.3 0.03466707 -4911.6364939105 -8.86E-02
4 Broy./Diag. 0.40E+00 7.3 0.02857519 -4911.5390834777 9.74E-02
5 Broy./Diag. 0.40E+00 7.3 0.01422608 -4911.6233007892 -8.42E-02
6 Broy./Diag. 0.40E+00 7.6 0.00691255 -4911.5864219049 3.69E-02
7 Broy./Diag. 0.40E+00 7.3 0.00385665 -4911.6108190026 -2.44E-02
8 Broy./Diag. 0.40E+00 7.5 0.00201325 -4911.6011962005 9.62E-03
9 Broy./Diag. 0.40E+00 6.9 0.00071922 -4911.6033674822 -2.17E-03
10 Broy./Diag. 0.40E+00 7.1 0.00058722 -4911.6073207136 -3.95E-03
11 Broy./Diag. 0.40E+00 7.2 0.00037545 -4911.6037066896 3.61E-03
12 Broy./Diag. 0.40E+00 7.3 0.00038028 -4911.6043440347 -6.37E-04
13 Broy./Diag. 0.40E+00 7.1 0.00022766 -4911.6041015589 2.42E-04
14 Broy./Diag. 0.40E+00 8.6 0.00013144 -4911.6048889217 -7.87E-04
15 Broy./Diag. 0.40E+00 7.3 0.00011880 -4911.6043967606 4.92E-04
16 Broy./Diag. 0.40E+00 10.2 0.00012067 -4911.6046781140 -2.81E-04
17 Broy./Diag. 0.40E+00 7.8 0.00007457 -4911.6050577173 -3.80E-04
18 Broy./Diag. 0.40E+00 10.4 0.00005136 -4911.6046610993 3.97E-04
19 Broy./Diag. 0.40E+00 7.9 0.00005090 -4911.6050387599 -3.78E-04
20 Broy./Diag. 0.40E+00 7.3 0.00004961 -4911.6049714593 6.73E-05
21 Broy./Diag. 0.40E+00 7.1 0.00002777 -4911.6050501312 -7.87E-05
22 Broy./Diag. 0.40E+00 6.8 0.00002112 -4911.6049612680 8.89E-05
23 Broy./Diag. 0.40E+00 7.1 0.00001394 -4911.6050516934 -9.04E-05
24 Broy./Diag. 0.40E+00 7.5 0.00001761 -4911.6050667682 -1.51E-05
25 Broy./Diag. 0.40E+00 8.5 0.00001191 -4911.6049789508 8.78E-05
26 Broy./Diag. 0.40E+00 6.9 0.00000508 -4911.6050682454 -8.93E-05
27 Broy./Diag. 0.40E+00 7.3 0.00000828 -4911.6050707840 -2.54E-06
28 Broy./Diag. 0.40E+00 7.1 0.00000810 -4911.6050778505 -7.07E-06
29 Broy./Diag. 0.40E+00 7.3 0.00000473 -4911.6050578104 2.00E-05
30 Broy./Diag. 0.40E+00 7.3 0.00000258 -4911.6050789333 -2.11E-05
31 Broy./Diag. 0.40E+00 6.9 0.00000181 -4911.6050778924 1.04E-06
32 Broy./Diag. 0.40E+00 7.1 0.00000184 -4911.6050732871 4.61E-06
33 Broy./Diag. 0.40E+00 7.1 0.00000236 -4911.6050835624 -1.03E-05
34 Broy./Diag. 0.40E+00 7.3 0.00000217 -4911.6050726430 1.09E-05
35 Broy./Diag. 0.40E+00 7.3 0.00000197 -4911.6050687748 3.87E-06
36 Broy./Diag. 0.40E+00 6.7 0.00000112 -4911.6050767029 -7.93E-06
37 Broy./Diag. 0.40E+00 7.1 0.00000089 -4911.6050729432 3.76E-06
*** SCF run converged in 37 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008237491330
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.72432499945035
Hartree energy: 1781.47799437794583
Exchange-correlation energy: -779.48083298615779
Electronic entropic energy: -0.23621920805481
Fermi energy: 0.08803554760622
Total energy: -4911.60507294317449
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.605067411803248
MD| ***************************************************************************
MD| Step number 101
MD| Time [fs] 202.000000
MD| Conserved quantity [hartree] -0.491126836322E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 284.804181 297.688276
MD| Energy drift per atom [K] 0.106215442672E+03 0.528278407998E+02
MD| Potential energy [hartree] -0.491160506741E+04 -0.491165498019E+04
MD| Kinetic energy [hartree] 0.336704193108E+00 0.360859298356E+00
MD| Temperature [K] 897.237536 961.605214
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.0 0.02186844 -4911.6029870505 -4.91E+03
2 Broy./Diag. 0.40E+00 7.3 0.03101888 -4911.5340828802 6.89E-02
3 Broy./Diag. 0.40E+00 8.1 0.05170389 -4911.6708921836 -1.37E-01
4 Broy./Diag. 0.40E+00 6.9 0.03615653 -4911.5088653834 1.62E-01
5 Broy./Diag. 0.40E+00 7.1 0.01325387 -4911.6257298417 -1.17E-01
6 Broy./Diag. 0.40E+00 7.3 0.00528494 -4911.5904837332 3.52E-02
7 Broy./Diag. 0.40E+00 7.5 0.00475328 -4911.6084695994 -1.80E-02
8 Broy./Diag. 0.40E+00 7.6 0.00240923 -4911.6029567967 5.51E-03
9 Broy./Diag. 0.40E+00 7.1 0.00066644 -4911.6029010085 5.58E-05
10 Broy./Diag. 0.40E+00 7.1 0.00054370 -4911.6070090380 -4.11E-03
11 Broy./Diag. 0.40E+00 7.7 0.00045294 -4911.6033093057 3.70E-03
12 Broy./Diag. 0.40E+00 6.8 0.00033821 -4911.6042077625 -8.98E-04
13 Broy./Diag. 0.40E+00 7.4 0.00018201 -4911.6040409981 1.67E-04
14 Broy./Diag. 0.40E+00 6.5 0.00016123 -4911.6045420135 -5.01E-04
15 Broy./Diag. 0.40E+00 7.6 0.00015285 -4911.6043205211 2.21E-04
16 Broy./Diag. 0.40E+00 7.3 0.00014005 -4911.6045604475 -2.40E-04
17 Broy./Diag. 0.40E+00 7.3 0.00006910 -4911.6051616460 -6.01E-04
18 Broy./Diag. 0.40E+00 6.9 0.00008222 -4911.6045975068 5.64E-04
19 Broy./Diag. 0.40E+00 7.4 0.00007598 -4911.6050371550 -4.40E-04
20 Broy./Diag. 0.40E+00 7.3 0.00004303 -4911.6050127973 2.44E-05
21 Broy./Diag. 0.40E+00 7.2 0.00003779 -4911.6050742153 -6.14E-05
22 Broy./Diag. 0.40E+00 7.3 0.00003503 -4911.6050014916 7.27E-05
23 Broy./Diag. 0.40E+00 6.9 0.00002469 -4911.6049997420 1.75E-06
24 Broy./Diag. 0.40E+00 7.1 0.00002301 -4911.6051428629 -1.43E-04
25 Broy./Diag. 0.40E+00 7.0 0.00002607 -4911.6049989234 1.44E-04
26 Broy./Diag. 0.40E+00 7.0 0.00001500 -4911.6050632627 -6.43E-05
27 Broy./Diag. 0.40E+00 6.9 0.00001370 -4911.6050763566 -1.31E-05
28 Broy./Diag. 0.40E+00 7.5 0.00001270 -4911.6051160915 -3.97E-05
29 Broy./Diag. 0.40E+00 7.8 0.00000995 -4911.6051002904 1.58E-05
30 Broy./Diag. 0.40E+00 7.2 0.00000550 -4911.6050484187 5.19E-05
31 Broy./Diag. 0.40E+00 7.1 0.00000913 -4911.6051052920 -5.69E-05
32 Broy./Diag. 0.40E+00 7.1 0.00000757 -4911.6050860911 1.92E-05
33 Broy./Diag. 0.40E+00 7.3 0.00000465 -4911.6050879612 -1.87E-06
34 Broy./Diag. 0.40E+00 7.3 0.00000438 -4911.6050811648 6.80E-06
35 Broy./Diag. 0.40E+00 6.9 0.00000366 -4911.6050921509 -1.10E-05
36 Broy./Diag. 0.40E+00 7.0 0.00000224 -4911.6051085221 -1.64E-05
37 Broy./Diag. 0.40E+00 7.0 0.00000278 -4911.6050857332 2.28E-05
38 Broy./Diag. 0.40E+00 7.1 0.00000261 -4911.6050951691 -9.44E-06
39 Broy./Diag. 0.40E+00 7.1 0.00000173 -4911.6050952720 -1.03E-07
40 Broy./Diag. 0.40E+00 6.7 0.00000187 -4911.6050987671 -3.50E-06
41 Broy./Diag. 0.40E+00 7.1 0.00000166 -4911.6050946806 4.09E-06
42 Broy./Diag. 0.40E+00 7.1 0.00000108 -4911.6050906980 3.98E-06
43 Broy./Diag. 0.40E+00 7.3 0.00000144 -4911.6051015244 -1.08E-05
44 Broy./Diag. 0.40E+00 7.3 0.00000141 -4911.6050967573 4.77E-06
45 Broy./Diag. 0.40E+00 7.1 0.00000075 -4911.6050973402 -5.83E-07
*** SCF run converged in 45 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008228948106
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.69493231569777
Hartree energy: 1781.49439566750493
Exchange-correlation energy: -779.46803064359528
Electronic entropic energy: -0.23605444912009
Fermi energy: 0.08800198155961
Total energy: -4911.60509734023071
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.605099167672961
MD| ***************************************************************************
MD| Step number 102
MD| Time [fs] 204.000000
MD| Conserved quantity [hartree] -0.491125893972E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 331.719949 298.021920
MD| Energy drift per atom [K] 0.125792423014E+03 0.535431798411E+02
MD| Potential energy [hartree] -0.491160509917E+04 -0.491165449116E+04
MD| Kinetic energy [hartree] 0.346159444599E+00 0.360715182142E+00
MD| Temperature [K] 922.433559 961.221178
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.0 0.02127344 -4911.6026863202 -4.91E+03
2 Broy./Diag. 0.40E+00 7.3 0.02433873 -4911.5594757054 4.32E-02
3 Broy./Diag. 0.40E+00 7.8 0.03722765 -4911.6198356345 -6.04E-02
4 Broy./Diag. 0.40E+00 7.0 0.03038799 -4911.5468429836 7.30E-02
5 Broy./Diag. 0.40E+00 7.1 0.01377993 -4911.6289723282 -8.21E-02
6 Broy./Diag. 0.40E+00 7.5 0.00540749 -4911.5858087964 4.32E-02
7 Broy./Diag. 0.40E+00 7.1 0.00374095 -4911.6084875576 -2.27E-02
8 Broy./Diag. 0.40E+00 7.0 0.00227548 -4911.6009073861 7.58E-03
9 Broy./Diag. 0.40E+00 7.1 0.00078726 -4911.6029194985 -2.01E-03
10 Broy./Diag. 0.40E+00 7.3 0.00053241 -4911.6057315958 -2.81E-03
11 Broy./Diag. 0.40E+00 7.1 0.00044114 -4911.6029438011 2.79E-03
12 Broy./Diag. 0.40E+00 7.1 0.00038365 -4911.6040280129 -1.08E-03
13 Broy./Diag. 0.40E+00 7.5 0.00020277 -4911.6034298953 5.98E-04
14 Broy./Diag. 0.40E+00 7.5 0.00015416 -4911.6041378739 -7.08E-04
15 Broy./Diag. 0.40E+00 7.8 0.00017737 -4911.6038104695 3.27E-04
16 Broy./Diag. 0.40E+00 7.5 0.00016729 -4911.6041284631 -3.18E-04
17 Broy./Diag. 0.40E+00 7.5 0.00009445 -4911.6049090215 -7.81E-04
18 Broy./Diag. 0.40E+00 6.7 0.00012195 -4911.6042628450 6.46E-04
19 Broy./Diag. 0.40E+00 7.1 0.00010172 -4911.6045895641 -3.27E-04
20 Broy./Diag. 0.40E+00 7.2 0.00004528 -4911.6045102643 7.93E-05
21 Broy./Diag. 0.40E+00 6.8 0.00005002 -4911.6047123531 -2.02E-04
22 Broy./Diag. 0.40E+00 7.3 0.00005032 -4911.6046059379 1.06E-04
23 Broy./Diag. 0.40E+00 7.9 0.00003005 -4911.6045095670 9.64E-05
24 Broy./Diag. 0.40E+00 7.4 0.00003377 -4911.6047440056 -2.34E-04
25 Broy./Diag. 0.40E+00 6.9 0.00002810 -4911.6046543095 8.97E-05
26 Broy./Diag. 0.40E+00 7.5 0.00001384 -4911.6046800093 -2.57E-05
27 Broy./Diag. 0.40E+00 7.3 0.00001538 -4911.6046278723 5.21E-05
28 Broy./Diag. 0.40E+00 7.1 0.00001484 -4911.6046870040 -5.91E-05
29 Broy./Diag. 0.40E+00 7.5 0.00001189 -4911.6047133931 -2.64E-05
30 Broy./Diag. 0.40E+00 7.1 0.00001291 -4911.6046335584 7.98E-05
31 Broy./Diag. 0.40E+00 7.1 0.00001135 -4911.6046899384 -5.64E-05
32 Broy./Diag. 0.40E+00 6.9 0.00000595 -4911.6046890899 8.48E-07
33 Broy./Diag. 0.40E+00 7.0 0.00000619 -4911.6047144928 -2.54E-05
34 Broy./Diag. 0.40E+00 6.6 0.00000680 -4911.6046919813 2.25E-05
35 Broy./Diag. 0.40E+00 7.3 0.00000510 -4911.6046840811 7.90E-06
36 Broy./Diag. 0.40E+00 7.3 0.00000541 -4911.6047218403 -3.78E-05
37 Broy./Diag. 0.40E+00 7.1 0.00000557 -4911.6046995338 2.23E-05
38 Broy./Diag. 0.40E+00 7.1 0.00000312 -4911.6047051987 -5.66E-06
39 Broy./Diag. 0.40E+00 7.1 0.00000310 -4911.6047002467 4.95E-06
40 Broy./Diag. 0.40E+00 7.5 0.00000345 -4911.6047162855 -1.60E-05
41 Broy./Diag. 0.40E+00 7.5 0.00000276 -4911.6047204368 -4.15E-06
42 Broy./Diag. 0.40E+00 7.1 0.00000260 -4911.6047056408 1.48E-05
43 Broy./Diag. 0.40E+00 7.4 0.00000289 -4911.6047192865 -1.36E-05
44 Broy./Diag. 0.40E+00 6.9 0.00000158 -4911.6047174766 1.81E-06
45 Broy./Diag. 0.40E+00 7.1 0.00000137 -4911.6047215459 -4.07E-06
46 Broy./Diag. 0.40E+00 7.1 0.00000178 -4911.6047157114 5.83E-06
47 Broy./Diag. 0.40E+00 7.1 0.00000147 -4911.6047158719 -1.61E-07
48 Broy./Diag. 0.40E+00 7.1 0.00000124 -4911.6047248499 -8.98E-06
49 Broy./Diag. 0.40E+00 7.2 0.00000156 -4911.6047188210 6.03E-06
50 Broy./Diag. 0.40E+00 7.1 0.00000096 -4911.6047211854 -2.36E-06
*** SCF run converged in 50 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008222613304
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.67185243403765
Hartree energy: 1781.50733336048961
Exchange-correlation energy: -779.45766587305127
Electronic entropic energy: -0.23590080854264
Fermi energy: 0.08797417824891
Total energy: -4911.60472118544294
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.604726292840496
MD| ***************************************************************************
MD| Step number 103
MD| Time [fs] 206.000000
MD| Conserved quantity [hartree] -0.491124536057E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 369.171030 298.712688
MD| Energy drift per atom [K] 0.154002634030E+03 0.545185143478E+02
MD| Potential energy [hartree] -0.491160472629E+04 -0.491165400800E+04
MD| Kinetic energy [hartree] 0.359365722188E+00 0.360702080589E+00
MD| Temperature [K] 957.625185 961.186266
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.0 0.02237263 -4911.6022191356 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.02619227 -4911.5701816023 3.20E-02
3 Broy./Diag. 0.40E+00 6.7 0.04469486 -4911.6162078981 -4.60E-02
4 Broy./Diag. 0.40E+00 7.1 0.03318416 -4911.5480364166 6.82E-02
5 Broy./Diag. 0.40E+00 7.1 0.01287368 -4911.6295410710 -8.15E-02
6 Broy./Diag. 0.40E+00 7.1 0.00457176 -4911.5859151861 4.36E-02
7 Broy./Diag. 0.40E+00 7.3 0.00365368 -4911.6083146903 -2.24E-02
8 Broy./Diag. 0.40E+00 7.1 0.00199806 -4911.5981205703 1.02E-02
9 Broy./Diag. 0.40E+00 7.2 0.00041455 -4911.6033005700 -5.18E-03
10 Broy./Diag. 0.40E+00 7.1 0.00034506 -4911.6036988503 -3.98E-04
11 Broy./Diag. 0.40E+00 7.1 0.00034504 -4911.6024865155 1.21E-03
12 Broy./Diag. 0.40E+00 7.2 0.00032580 -4911.6039344195 -1.45E-03
13 Broy./Diag. 0.40E+00 7.7 0.00017881 -4911.6031540814 7.80E-04
14 Broy./Diag. 0.40E+00 6.9 0.00011183 -4911.6033648086 -2.11E-04
15 Broy./Diag. 0.40E+00 6.8 0.00010574 -4911.6034754026 -1.11E-04
16 Broy./Diag. 0.40E+00 7.1 0.00007690 -4911.6040210187 -5.46E-04
17 Broy./Diag. 0.40E+00 6.7 0.00005559 -4911.6039270632 9.40E-05
18 Broy./Diag. 0.40E+00 7.3 0.00005190 -4911.6038011785 1.26E-04
19 Broy./Diag. 0.40E+00 7.3 0.00005506 -4911.6042939158 -4.93E-04
20 Broy./Diag. 0.40E+00 7.2 0.00004347 -4911.6040782512 2.16E-04
21 Broy./Diag. 0.40E+00 7.5 0.00002810 -4911.6041395019 -6.13E-05
22 Broy./Diag. 0.40E+00 7.1 0.00001976 -4911.6041799433 -4.04E-05
23 Broy./Diag. 0.40E+00 7.1 0.00001199 -4911.6042546523 -7.47E-05
24 Broy./Diag. 0.40E+00 6.9 0.00001467 -4911.6042095335 4.51E-05
25 Broy./Diag. 0.40E+00 6.7 0.00001152 -4911.6041253489 8.42E-05
26 Broy./Diag. 0.40E+00 7.0 0.00000978 -4911.6042407918 -1.15E-04
27 Broy./Diag. 0.40E+00 6.8 0.00000992 -4911.6042205847 2.02E-05
28 Broy./Diag. 0.40E+00 6.9 0.00000793 -4911.6042211705 -5.86E-07
29 Broy./Diag. 0.40E+00 7.5 0.00000503 -4911.6042174224 3.75E-06
30 Broy./Diag. 0.40E+00 6.9 0.00000260 -4911.6042341582 -1.67E-05
31 Broy./Diag. 0.40E+00 6.8 0.00000367 -4911.6042281128 6.05E-06
32 Broy./Diag. 0.40E+00 7.1 0.00000417 -4911.6041986293 2.95E-05
33 Broy./Diag. 0.40E+00 7.1 0.00000311 -4911.6042278042 -2.92E-05
34 Broy./Diag. 0.40E+00 7.3 0.00000303 -4911.6042251718 2.63E-06
35 Broy./Diag. 0.40E+00 7.3 0.00000245 -4911.6042235879 1.58E-06
36 Broy./Diag. 0.40E+00 7.1 0.00000154 -4911.6042189577 4.63E-06
37 Broy./Diag. 0.40E+00 7.4 0.00000112 -4911.6042215342 -2.58E-06
38 Broy./Diag. 0.40E+00 7.1 0.00000161 -4911.6042248584 -3.32E-06
39 Broy./Diag. 0.40E+00 7.5 0.00000177 -4911.6042137078 1.12E-05
40 Broy./Diag. 0.40E+00 7.3 0.00000109 -4911.6042186119 -4.90E-06
41 Broy./Diag. 0.40E+00 6.4 0.00000112 -4911.6042190991 -4.87E-07
42 Broy./Diag. 0.40E+00 6.7 0.00000069 -4911.6042198974 -7.98E-07
*** SCF run converged in 42 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008217962830
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.64951708486933
Hartree energy: 1781.52024048765293
Exchange-correlation energy: -779.44789080931605
Electronic entropic energy: -0.23574632747005
Fermi energy: 0.08794587567795
Total energy: -4911.60421989741189
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.604215456686688
MD| ***************************************************************************
MD| Step number 104
MD| Time [fs] 208.000000
MD| Conserved quantity [hartree] -0.491123406410E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 305.924482 298.782032
MD| Energy drift per atom [K] 0.177470649576E+03 0.557007464173E+02
MD| Potential energy [hartree] -0.491160421546E+04 -0.491165352923E+04
MD| Kinetic energy [hartree] 0.370151354533E+00 0.360792938993E+00
MD| Temperature [K] 986.366360 961.428382
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.02442689 -4911.6014344486 -4.91E+03
2 Broy./Diag. 0.40E+00 7.3 0.03327538 -4911.5644270023 3.70E-02
3 Broy./Diag. 0.40E+00 7.5 0.05125688 -4911.6394666663 -7.50E-02
4 Broy./Diag. 0.40E+00 7.5 0.03412840 -4911.5367727832 1.03E-01
5 Broy./Diag. 0.40E+00 7.8 0.01187216 -4911.6281239378 -9.14E-02
6 Broy./Diag. 0.40E+00 7.1 0.00410712 -4911.5874811558 4.06E-02
7 Broy./Diag. 0.40E+00 7.1 0.00313900 -4911.6076441578 -2.02E-02
8 Broy./Diag. 0.40E+00 7.5 0.00174298 -4911.5974223403 1.02E-02
9 Broy./Diag. 0.40E+00 7.1 0.00066275 -4911.6020681309 -4.65E-03
10 Broy./Diag. 0.40E+00 7.5 0.00043101 -4911.6036696163 -1.60E-03
11 Broy./Diag. 0.40E+00 7.1 0.00036165 -4911.6016192129 2.05E-03
12 Broy./Diag. 0.40E+00 7.3 0.00031072 -4911.6028059736 -1.19E-03
13 Broy./Diag. 0.40E+00 7.6 0.00015639 -4911.6023839123 4.22E-04
14 Broy./Diag. 0.40E+00 7.3 0.00009051 -4911.6026590690 -2.75E-04
15 Broy./Diag. 0.40E+00 7.0 0.00009738 -4911.6025365236 1.23E-04
16 Broy./Diag. 0.40E+00 7.2 0.00012040 -4911.6030551545 -5.19E-04
17 Broy./Diag. 0.40E+00 7.1 0.00007897 -4911.6033266310 -2.71E-04
18 Broy./Diag. 0.40E+00 7.1 0.00007853 -4911.6028957947 4.31E-04
19 Broy./Diag. 0.40E+00 7.1 0.00007354 -4911.6033616229 -4.66E-04
20 Broy./Diag. 0.40E+00 7.4 0.00003528 -4911.6032840706 7.76E-05
21 Broy./Diag. 0.40E+00 7.1 0.00002634 -4911.6033138096 -2.97E-05
22 Broy./Diag. 0.40E+00 7.3 0.00002989 -4911.6032566428 5.72E-05
23 Broy./Diag. 0.40E+00 7.7 0.00002723 -4911.6033126165 -5.60E-05
24 Broy./Diag. 0.40E+00 7.4 0.00002141 -4911.6034246567 -1.12E-04
25 Broy./Diag. 0.40E+00 7.0 0.00002336 -4911.6032782602 1.46E-04
26 Broy./Diag. 0.40E+00 7.1 0.00001336 -4911.6033350146 -5.68E-05
27 Broy./Diag. 0.40E+00 7.3 0.00001002 -4911.6033457516 -1.07E-05
28 Broy./Diag. 0.40E+00 7.0 0.00000826 -4911.6033777340 -3.20E-05
29 Broy./Diag. 0.40E+00 7.5 0.00000938 -4911.6033553604 2.24E-05
30 Broy./Diag. 0.40E+00 8.2 0.00000586 -4911.6033238018 3.16E-05
31 Broy./Diag. 0.40E+00 7.2 0.00000749 -4911.6033765511 -5.27E-05
32 Broy./Diag. 0.40E+00 7.1 0.00000561 -4911.6033587222 1.78E-05
33 Broy./Diag. 0.40E+00 7.0 0.00000386 -4911.6033581125 6.10E-07
34 Broy./Diag. 0.40E+00 7.1 0.00000311 -4911.6033513352 6.78E-06
35 Broy./Diag. 0.40E+00 6.7 0.00000317 -4911.6033641229 -1.28E-05
36 Broy./Diag. 0.40E+00 7.5 0.00000239 -4911.6033732565 -9.13E-06
37 Broy./Diag. 0.40E+00 7.5 0.00000279 -4911.6033534186 1.98E-05
38 Broy./Diag. 0.40E+00 7.9 0.00000218 -4911.6033650394 -1.16E-05
39 Broy./Diag. 0.40E+00 7.1 0.00000161 -4911.6033664342 -1.39E-06
40 Broy./Diag. 0.40E+00 6.9 0.00000136 -4911.6033694581 -3.02E-06
41 Broy./Diag. 0.40E+00 7.5 0.00000154 -4911.6033653319 4.13E-06
42 Broy./Diag. 0.40E+00 7.2 0.00000110 -4911.6033630019 2.33E-06
43 Broy./Diag. 0.40E+00 7.1 0.00000135 -4911.6033727414 -9.74E-06
44 Broy./Diag. 0.40E+00 6.9 0.00000119 -4911.6033675879 5.15E-06
45 Broy./Diag. 0.40E+00 7.4 0.00000078 -4911.6033682821 -6.94E-07
*** SCF run converged in 45 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008213935623
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.62660024897468
Hartree energy: 1781.53413113663805
Exchange-correlation energy: -779.43817270995419
Electronic entropic energy: -0.23558657994664
Fermi energy: 0.08791521825099
Total energy: -4911.60336828212166
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.603373245576222
MD| ***************************************************************************
MD| Step number 105
MD| Time [fs] 210.000000
MD| Conserved quantity [hartree] -0.491121787341E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 335.964171 299.136148
MD| Energy drift per atom [K] 0.211106232655E+03 0.571807986672E+02
MD| Potential energy [hartree] -0.491160337325E+04 -0.491165305155E+04
MD| Kinetic energy [hartree] 0.385499830870E+00 0.361028242725E+00
MD| Temperature [K] 1027.266442 962.055411
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.02431066 -4911.6006812258 -4.91E+03
2 Broy./Diag. 0.40E+00 6.9 0.03299014 -4911.5652826011 3.54E-02
3 Broy./Diag. 0.40E+00 7.6 0.04739188 -4911.6371138271 -7.18E-02
4 Broy./Diag. 0.40E+00 7.4 0.03107506 -4911.5482439062 8.89E-02
5 Broy./Diag. 0.40E+00 7.5 0.01190977 -4911.6274143244 -7.92E-02
6 Broy./Diag. 0.40E+00 7.5 0.00395483 -4911.5873142275 4.01E-02
7 Broy./Diag. 0.40E+00 6.9 0.00266676 -4911.6080768133 -2.08E-02
8 Broy./Diag. 0.40E+00 6.9 0.00156633 -4911.5953598727 1.27E-02
9 Broy./Diag. 0.40E+00 7.1 0.00066982 -4911.6012512344 -5.89E-03
10 Broy./Diag. 0.40E+00 7.4 0.00040515 -4911.6031361557 -1.88E-03
11 Broy./Diag. 0.40E+00 7.6 0.00030585 -4911.6011448338 1.99E-03
12 Broy./Diag. 0.40E+00 7.1 0.00027482 -4911.6019486007 -8.04E-04
13 Broy./Diag. 0.40E+00 9.0 0.00014505 -4911.6016225883 3.26E-04
14 Broy./Diag. 0.40E+00 7.2 0.00007740 -4911.6019861257 -3.64E-04
15 Broy./Diag. 0.40E+00 9.2 0.00007631 -4911.6018252981 1.61E-04
16 Broy./Diag. 0.40E+00 9.9 0.00009855 -4911.6023115299 -4.86E-04
17 Broy./Diag. 0.40E+00 10.1 0.00006838 -4911.6024053614 -9.38E-05
18 Broy./Diag. 0.40E+00 11.6 0.00003465 -4911.6021452684 2.60E-04
19 Broy./Diag. 0.40E+00 7.0 0.00003883 -4911.6025152757 -3.70E-04
20 Broy./Diag. 0.40E+00 6.8 0.00003640 -4911.6024062768 1.09E-04
21 Broy./Diag. 0.40E+00 7.4 0.00001757 -4911.6024812774 -7.50E-05
22 Broy./Diag. 0.40E+00 7.3 0.00001186 -4911.6024743791 6.90E-06
23 Broy./Diag. 0.40E+00 6.9 0.00001008 -4911.6025427309 -6.84E-05
24 Broy./Diag. 0.40E+00 7.5 0.00001377 -4911.6025134754 2.93E-05
25 Broy./Diag. 0.40E+00 7.1 0.00001114 -4911.6024663434 4.71E-05
26 Broy./Diag. 0.40E+00 7.2 0.00000387 -4911.6025365060 -7.02E-05
27 Broy./Diag. 0.40E+00 7.7 0.00000496 -4911.6025358342 6.72E-07
28 Broy./Diag. 0.40E+00 6.9 0.00000260 -4911.6025271761 8.66E-06
29 Broy./Diag. 0.40E+00 7.5 0.00000202 -4911.6025375006 -1.03E-05
30 Broy./Diag. 0.40E+00 7.4 0.00000323 -4911.6025339721 3.53E-06
31 Broy./Diag. 0.40E+00 7.7 0.00000335 -4911.6025218286 1.21E-05
32 Broy./Diag. 0.40E+00 7.2 0.00000167 -4911.6025340713 -1.22E-05
33 Broy./Diag. 0.40E+00 7.1 0.00000170 -4911.6025323740 1.70E-06
34 Broy./Diag. 0.40E+00 7.1 0.00000109 -4911.6025262780 6.10E-06
35 Broy./Diag. 0.40E+00 7.1 0.00000078 -4911.6025302226 -3.94E-06
*** SCF run converged in 35 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008209521611
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.60532452956750
Hartree energy: 1781.54743680403499
Exchange-correlation energy: -779.42953457936574
Electronic entropic energy: -0.23541655388347
Fermi energy: 0.08788458938852
Total energy: -4911.60253022263350
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.602522486867201
MD| ***************************************************************************
MD| Step number 106
MD| Time [fs] 212.000000
MD| Conserved quantity [hartree] -0.491120498446E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 274.792445 298.906490
MD| Energy drift per atom [K] 0.237882580454E+03 0.588855324577E+02
MD| Potential energy [hartree] -0.491160252249E+04 -0.491165257486E+04
MD| Kinetic energy [hartree] 0.397538026017E+00 0.361372674643E+00
MD| Temperature [K] 1059.345402 962.973241
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.01793021 -4911.6005489648 -4.91E+03
2 Broy./Diag. 0.40E+00 10.1 0.02622972 -4911.5698192747 3.07E-02
3 Broy./Diag. 0.40E+00 8.1 0.03747798 -4911.6333970044 -6.36E-02
4 Broy./Diag. 0.40E+00 9.3 0.02624585 -4911.5666744435 6.67E-02
5 Broy./Diag. 0.40E+00 9.1 0.01143793 -4911.6181026144 -5.14E-02
6 Broy./Diag. 0.40E+00 7.8 0.00429124 -4911.5883825817 2.97E-02
7 Broy./Diag. 0.40E+00 6.8 0.00196975 -4911.6102883287 -2.19E-02
8 Broy./Diag. 0.40E+00 7.5 0.00125075 -4911.5897995053 2.05E-02
9 Broy./Diag. 0.40E+00 7.1 0.00057241 -4911.6022418587 -1.24E-02
10 Broy./Diag. 0.40E+00 7.6 0.00039215 -4911.6023785987 -1.37E-04
11 Broy./Diag. 0.40E+00 7.9 0.00019027 -4911.6017613563 6.17E-04
12 Broy./Diag. 0.40E+00 6.9 0.00022622 -4911.6018669685 -1.06E-04
13 Broy./Diag. 0.40E+00 7.2 0.00014563 -4911.6017364084 1.31E-04
14 Broy./Diag. 0.40E+00 6.9 0.00006965 -4911.6024197755 -6.83E-04
15 Broy./Diag. 0.40E+00 6.7 0.00006544 -4911.6018065187 6.13E-04
16 Broy./Diag. 0.40E+00 7.5 0.00007737 -4911.6023770290 -5.71E-04
17 Broy./Diag. 0.40E+00 7.1 0.00006085 -4911.6021711515 2.06E-04
18 Broy./Diag. 0.40E+00 7.3 0.00003397 -4911.6022144913 -4.33E-05
19 Broy./Diag. 0.40E+00 6.9 0.00003200 -4911.6023089737 -9.45E-05
20 Broy./Diag. 0.40E+00 7.0 0.00003249 -4911.6022769919 3.20E-05
21 Broy./Diag. 0.40E+00 7.3 0.00001678 -4911.6023823942 -1.05E-04
22 Broy./Diag. 0.40E+00 7.1 0.00001000 -4911.6022809676 1.01E-04
23 Broy./Diag. 0.40E+00 6.8 0.00001225 -4911.6023844552 -1.03E-04
24 Broy./Diag. 0.40E+00 7.3 0.00001451 -4911.6023570551 2.74E-05
25 Broy./Diag. 0.40E+00 7.6 0.00000757 -4911.6023595854 -2.53E-06
26 Broy./Diag. 0.40E+00 7.3 0.00000441 -4911.6023726621 -1.31E-05
27 Broy./Diag. 0.40E+00 8.0 0.00000586 -4911.6023692687 3.39E-06
28 Broy./Diag. 0.40E+00 7.5 0.00000414 -4911.6023827935 -1.35E-05
29 Broy./Diag. 0.40E+00 6.8 0.00000240 -4911.6023600481 2.27E-05
30 Broy./Diag. 0.40E+00 6.9 0.00000116 -4911.6023785680 -1.85E-05
31 Broy./Diag. 0.40E+00 6.6 0.00000066 -4911.6023764106 2.16E-06
*** SCF run converged in 31 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008204833160
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.58601621250091
Hartree energy: 1781.55958001073463
Exchange-correlation energy: -779.42242692864534
Electronic entropic energy: -0.23520524077569
Fermi energy: 0.08785727271741
Total energy: -4911.60237641058029
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.602372852584267
MD| ***************************************************************************
MD| Step number 107
MD| Time [fs] 214.000000
MD| Conserved quantity [hartree] -0.491120155626E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 240.768424 298.363144
MD| Energy drift per atom [K] 0.245004538756E+03 0.606249624231E+02
MD| Potential energy [hartree] -0.491160237285E+04 -0.491165210568E+04
MD| Kinetic energy [hartree] 0.400816588611E+00 0.361741309353E+00
MD| Temperature [K] 1068.082001 963.955566
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.01813885 -4911.6008594429 -4.91E+03
2 Broy./Diag. 0.40E+00 6.9 0.02377750 -4911.5738771044 2.70E-02
3 Broy./Diag. 0.40E+00 7.3 0.03122823 -4911.6169661351 -4.31E-02
4 Broy./Diag. 0.40E+00 7.1 0.02277004 -4911.5865867979 3.04E-02
5 Broy./Diag. 0.40E+00 7.3 0.01060572 -4911.6094883346 -2.29E-02
6 Broy./Diag. 0.40E+00 7.3 0.00503422 -4911.5879339632 2.16E-02
7 Broy./Diag. 0.40E+00 7.1 0.00240501 -4911.6130507044 -2.51E-02
8 Broy./Diag. 0.40E+00 6.8 0.00197654 -4911.5881224680 2.49E-02
9 Broy./Diag. 0.40E+00 7.3 0.00072698 -4911.6019259400 -1.38E-02
10 Broy./Diag. 0.40E+00 7.5 0.00035832 -4911.6033609781 -1.44E-03
11 Broy./Diag. 0.40E+00 7.1 0.00033918 -4911.6020378497 1.32E-03
12 Broy./Diag. 0.40E+00 7.1 0.00029238 -4911.6021325206 -9.47E-05
13 Broy./Diag. 0.40E+00 7.7 0.00014091 -4911.6016373429 4.95E-04
14 Broy./Diag. 0.40E+00 7.1 0.00015044 -4911.6028438460 -1.21E-03
15 Broy./Diag. 0.40E+00 7.0 0.00017537 -4911.6016344447 1.21E-03
16 Broy./Diag. 0.40E+00 7.7 0.00011280 -4911.6022947276 -6.60E-04
17 Broy./Diag. 0.40E+00 7.1 0.00008893 -4911.6027055430 -4.11E-04
18 Broy./Diag. 0.40E+00 6.9 0.00010362 -4911.6025609914 1.45E-04
19 Broy./Diag. 0.40E+00 7.1 0.00006990 -4911.6026476407 -8.66E-05
20 Broy./Diag. 0.40E+00 7.4 0.00005004 -4911.6022054858 4.42E-04
21 Broy./Diag. 0.40E+00 7.1 0.00006377 -4911.6028479615 -6.42E-04
22 Broy./Diag. 0.40E+00 7.1 0.00004654 -4911.6025819026 2.66E-04
23 Broy./Diag. 0.40E+00 7.5 0.00003221 -4911.6025138783 6.80E-05
24 Broy./Diag. 0.40E+00 7.2 0.00003395 -4911.6026161866 -1.02E-04
25 Broy./Diag. 0.40E+00 7.3 0.00002158 -4911.6026269853 -1.08E-05
26 Broy./Diag. 0.40E+00 7.0 0.00001279 -4911.6027432877 -1.16E-04
27 Broy./Diag. 0.40E+00 7.5 0.00002441 -4911.6025821819 1.61E-04
28 Broy./Diag. 0.40E+00 6.8 0.00002098 -4911.6026903275 -1.08E-04
29 Broy./Diag. 0.40E+00 6.8 0.00001218 -4911.6027176654 -2.73E-05
30 Broy./Diag. 0.40E+00 7.2 0.00001859 -4911.6026808279 3.68E-05
31 Broy./Diag. 0.40E+00 7.1 0.00001334 -4911.6026894138 -8.59E-06
32 Broy./Diag. 0.40E+00 7.3 0.00000756 -4911.6026490408 4.04E-05
33 Broy./Diag. 0.40E+00 7.3 0.00000958 -4911.6027415442 -9.25E-05
34 Broy./Diag. 0.40E+00 7.0 0.00000906 -4911.6026973310 4.42E-05
35 Broy./Diag. 0.40E+00 7.3 0.00000463 -4911.6026977228 -3.92E-07
36 Broy./Diag. 0.40E+00 7.1 0.00000669 -4911.6027159877 -1.83E-05
37 Broy./Diag. 0.40E+00 7.0 0.00000508 -4911.6027129723 3.02E-06
38 Broy./Diag. 0.40E+00 7.0 0.00000350 -4911.6027285329 -1.56E-05
39 Broy./Diag. 0.40E+00 7.1 0.00000453 -4911.6026934471 3.51E-05
40 Broy./Diag. 0.40E+00 6.9 0.00000522 -4911.6027268167 -3.34E-05
41 Broy./Diag. 0.40E+00 7.3 0.00000317 -4911.6027256023 1.21E-06
42 Broy./Diag. 0.40E+00 6.9 0.00000379 -4911.6027199814 5.62E-06
43 Broy./Diag. 0.40E+00 7.1 0.00000309 -4911.6027254360 -5.45E-06
44 Broy./Diag. 0.40E+00 6.9 0.00000147 -4911.6027187814 6.65E-06
45 Broy./Diag. 0.40E+00 7.0 0.00000148 -4911.6027338428 -1.51E-05
46 Broy./Diag. 0.40E+00 7.2 0.00000203 -4911.6027243253 9.52E-06
47 Broy./Diag. 0.40E+00 7.5 0.00000146 -4911.6027263036 -1.98E-06
48 Broy./Diag. 0.40E+00 7.5 0.00000148 -4911.6027304177 -4.11E-06
49 Broy./Diag. 0.40E+00 7.5 0.00000159 -4911.6027290830 1.33E-06
50 Broy./Diag. 0.40E+00 6.9 0.00000081 -4911.6027327020 -3.62E-06
*** SCF run converged in 50 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008200208711
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.56470698924386
Hartree energy: 1781.57314048937860
Exchange-correlation energy: -779.41527318874819
Electronic entropic energy: -0.23496644410966
Fermi energy: 0.08782555996761
Total energy: -4911.60273270198832
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.602735403967017
MD| ***************************************************************************
MD| Step number 108
MD| Time [fs] 216.000000
MD| Conserved quantity [hartree] -0.491118089653E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 366.704502 298.995934
MD| Energy drift per atom [K] 0.287924412241E+03 0.627295869584E+02
MD| Potential energy [hartree] -0.491160273540E+04 -0.491165164855E+04
MD| Kinetic energy [hartree] 0.421838875704E+00 0.362297768300E+00
MD| Temperature [K] 1124.101455 965.438398
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.01990269 -4911.6018756479 -4.91E+03
2 Broy./Diag. 0.40E+00 7.6 0.02410062 -4911.5572524493 4.46E-02
3 Broy./Diag. 0.40E+00 7.3 0.02698330 -4911.6323969337 -7.51E-02
4 Broy./Diag. 0.40E+00 7.5 0.01902441 -4911.5910475380 4.13E-02
5 Broy./Diag. 0.40E+00 7.1 0.00935768 -4911.5998292943 -8.78E-03
6 Broy./Diag. 0.40E+00 7.2 0.00519541 -4911.5963001941 3.53E-03
7 Broy./Diag. 0.40E+00 7.3 0.00327695 -4911.6178574878 -2.16E-02
8 Broy./Diag. 0.40E+00 7.1 0.00227974 -4911.5896412007 2.82E-02
9 Broy./Diag. 0.40E+00 6.9 0.00076799 -4911.6013925977 -1.18E-02
10 Broy./Diag. 0.40E+00 7.1 0.00046324 -4911.6042490632 -2.86E-03
11 Broy./Diag. 0.40E+00 7.3 0.00038994 -4911.6030216859 1.23E-03
12 Broy./Diag. 0.40E+00 7.3 0.00027290 -4911.6027743849 2.47E-04
13 Broy./Diag. 0.40E+00 7.3 0.00015378 -4911.6023928062 3.82E-04
14 Broy./Diag. 0.40E+00 7.1 0.00018597 -4911.6036189925 -1.23E-03
15 Broy./Diag. 0.40E+00 7.1 0.00017150 -4911.6025107301 1.11E-03
16 Broy./Diag. 0.40E+00 7.1 0.00009462 -4911.6029357654 -4.25E-04
17 Broy./Diag. 0.40E+00 7.1 0.00009047 -4911.6034480263 -5.12E-04
18 Broy./Diag. 0.40E+00 7.3 0.00009175 -4911.6034351560 1.29E-05
19 Broy./Diag. 0.40E+00 7.1 0.00006542 -4911.6034669692 -3.18E-05
20 Broy./Diag. 0.40E+00 7.2 0.00006346 -4911.6030620968 4.05E-04
21 Broy./Diag. 0.40E+00 7.1 0.00006626 -4911.6036670690 -6.05E-04
22 Broy./Diag. 0.40E+00 7.1 0.00004125 -4911.6034963325 1.71E-04
23 Broy./Diag. 0.40E+00 6.8 0.00003538 -4911.6033761097 1.20E-04
24 Broy./Diag. 0.40E+00 7.2 0.00003466 -4911.6034591510 -8.30E-05
25 Broy./Diag. 0.40E+00 6.7 0.00002316 -4911.6035184846 -5.93E-05
26 Broy./Diag. 0.40E+00 7.2 0.00001778 -4911.6036438605 -1.25E-04
27 Broy./Diag. 0.40E+00 8.6 0.00002470 -4911.6034865969 1.57E-04
28 Broy./Diag. 0.40E+00 7.3 0.00001781 -4911.6035557773 -6.92E-05
29 Broy./Diag. 0.40E+00 7.1 0.00001172 -4911.6036140471 -5.83E-05
30 Broy./Diag. 0.40E+00 6.8 0.00001628 -4911.6035924407 2.16E-05
31 Broy./Diag. 0.40E+00 7.5 0.00001275 -4911.6035766468 1.58E-05
32 Broy./Diag. 0.40E+00 7.2 0.00000873 -4911.6035460535 3.06E-05
33 Broy./Diag. 0.40E+00 7.5 0.00001130 -4911.6036431546 -9.71E-05
34 Broy./Diag. 0.40E+00 7.1 0.00000916 -4911.6036103014 3.29E-05
35 Broy./Diag. 0.40E+00 7.0 0.00000506 -4911.6035975495 1.28E-05
36 Broy./Diag. 0.40E+00 7.1 0.00000667 -4911.6036158941 -1.83E-05
37 Broy./Diag. 0.40E+00 7.1 0.00000483 -4911.6036223465 -6.45E-06
38 Broy./Diag. 0.40E+00 7.5 0.00000365 -4911.6036361274 -1.38E-05
39 Broy./Diag. 0.40E+00 6.8 0.00000497 -4911.6035994141 3.67E-05
40 Broy./Diag. 0.40E+00 7.1 0.00000457 -4911.6036279521 -2.85E-05
41 Broy./Diag. 0.40E+00 7.5 0.00000305 -4911.6036355777 -7.63E-06
42 Broy./Diag. 0.40E+00 6.9 0.00000368 -4911.6036293439 6.23E-06
43 Broy./Diag. 0.40E+00 6.9 0.00000296 -4911.6036306231 -1.28E-06
44 Broy./Diag. 0.40E+00 7.0 0.00000160 -4911.6036265718 4.05E-06
45 Broy./Diag. 0.40E+00 7.5 0.00000197 -4911.6036443778 -1.78E-05
46 Broy./Diag. 0.40E+00 6.8 0.00000186 -4911.6036346394 9.74E-06
47 Broy./Diag. 0.40E+00 7.2 0.00000134 -4911.6036340863 5.53E-07
48 Broy./Diag. 0.40E+00 6.9 0.00000141 -4911.6036384868 -4.40E-06
49 Broy./Diag. 0.40E+00 7.1 0.00000141 -4911.6036395661 -1.08E-06
50 Broy./Diag. 0.40E+00 7.5 0.00000086 -4911.6036416865 -2.12E-06
*** SCF run converged in 50 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008195092213
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.53772140815363
Hartree energy: 1781.59017195842080
Exchange-correlation energy: -779.40646294743749
Electronic entropic energy: -0.23473150276593
Fermi energy: 0.08778308433950
Total energy: -4911.60364168651449
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.603645619702547
MD| ***************************************************************************
MD| Step number 109
MD| Time [fs] 218.000000
MD| Conserved quantity [hartree] -0.491118557880E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 368.044869 299.629411
MD| Energy drift per atom [K] 0.278197153982E+03 0.647063536284E+02
MD| Potential energy [hartree] -0.491160364562E+04 -0.491165120816E+04
MD| Kinetic energy [hartree] 0.418066817972E+00 0.362809410958E+00
MD| Temperature [K] 1114.049808 966.801806
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.01988614 -4911.6038672939 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.03125214 -4911.5433329338 6.05E-02
3 Broy./Diag. 0.40E+00 7.3 0.02792613 -4911.6503115892 -1.07E-01
4 Broy./Diag. 0.40E+00 6.9 0.01797057 -4911.5891839381 6.11E-02
5 Broy./Diag. 0.40E+00 6.7 0.00813901 -4911.5946144087 -5.43E-03
6 Broy./Diag. 0.40E+00 7.1 0.00501125 -4911.6045333381 -9.92E-03
7 Broy./Diag. 0.40E+00 7.0 0.00282230 -4911.6188111259 -1.43E-02
8 Broy./Diag. 0.40E+00 7.6 0.00203989 -4911.5920332901 2.68E-02
9 Broy./Diag. 0.40E+00 7.1 0.00073671 -4911.6033215041 -1.13E-02
10 Broy./Diag. 0.40E+00 7.0 0.00044201 -4911.6056707789 -2.35E-03
11 Broy./Diag. 0.40E+00 7.1 0.00030596 -4911.6045988406 1.07E-03
12 Broy./Diag. 0.40E+00 7.2 0.00026207 -4911.6043720616 2.27E-04
13 Broy./Diag. 0.40E+00 7.3 0.00015840 -4911.6043508580 2.12E-05
14 Broy./Diag. 0.40E+00 6.9 0.00016934 -4911.6052245601 -8.74E-04
15 Broy./Diag. 0.40E+00 7.3 0.00016827 -4911.6042237361 1.00E-03
16 Broy./Diag. 0.40E+00 7.5 0.00009163 -4911.6048922045 -6.68E-04
17 Broy./Diag. 0.40E+00 6.7 0.00006728 -4911.6053245244 -4.32E-04
18 Broy./Diag. 0.40E+00 6.9 0.00007858 -4911.6052910475 3.35E-05
19 Broy./Diag. 0.40E+00 7.1 0.00006914 -4911.6052959958 -4.95E-06
20 Broy./Diag. 0.40E+00 7.1 0.00004407 -4911.6050523900 2.44E-04
21 Broy./Diag. 0.40E+00 7.0 0.00005901 -4911.6055779193 -5.26E-04
22 Broy./Diag. 0.40E+00 7.0 0.00003996 -4911.6053649994 2.13E-04
23 Broy./Diag. 0.40E+00 7.5 0.00002427 -4911.6053462416 1.88E-05
24 Broy./Diag. 0.40E+00 6.8 0.00002519 -4911.6054305476 -8.43E-05
25 Broy./Diag. 0.40E+00 7.5 0.00001893 -4911.6054744898 -4.39E-05
26 Broy./Diag. 0.40E+00 7.3 0.00001343 -4911.6055294393 -5.49E-05
27 Broy./Diag. 0.40E+00 7.2 0.00001858 -4911.6054144449 1.15E-04
28 Broy./Diag. 0.40E+00 6.9 0.00001400 -4911.6054957951 -8.14E-05
29 Broy./Diag. 0.40E+00 7.1 0.00000863 -4911.6055138672 -1.81E-05
30 Broy./Diag. 0.40E+00 6.7 0.00001127 -4911.6054964153 1.75E-05
31 Broy./Diag. 0.40E+00 7.0 0.00000940 -4911.6054917896 4.63E-06
32 Broy./Diag. 0.40E+00 6.9 0.00000676 -4911.6054933807 -1.59E-06
33 Broy./Diag. 0.40E+00 7.3 0.00000852 -4911.6055504543 -5.71E-05
34 Broy./Diag. 0.40E+00 7.3 0.00000725 -4911.6055178500 3.26E-05
35 Broy./Diag. 0.40E+00 7.8 0.00000400 -4911.6055189429 -1.09E-06
36 Broy./Diag. 0.40E+00 7.0 0.00000452 -4911.6055328018 -1.39E-05
37 Broy./Diag. 0.40E+00 7.7 0.00000371 -4911.6055362892 -3.49E-06
38 Broy./Diag. 0.40E+00 7.3 0.00000289 -4911.6055404385 -4.15E-06
39 Broy./Diag. 0.40E+00 7.0 0.00000341 -4911.6055206242 1.98E-05
40 Broy./Diag. 0.40E+00 7.1 0.00000357 -4911.6055435519 -2.29E-05
41 Broy./Diag. 0.40E+00 7.3 0.00000231 -4911.6055431450 4.07E-07
42 Broy./Diag. 0.40E+00 6.9 0.00000221 -4911.6055413213 1.82E-06
43 Broy./Diag. 0.40E+00 8.1 0.00000215 -4911.6055430882 -1.77E-06
44 Broy./Diag. 0.40E+00 7.3 0.00000137 -4911.6055417378 1.35E-06
45 Broy./Diag. 0.40E+00 7.2 0.00000142 -4911.6055516295 -9.89E-06
46 Broy./Diag. 0.40E+00 7.2 0.00000150 -4911.6055440423 7.59E-06
47 Broy./Diag. 0.40E+00 7.3 0.00000104 -4911.6055463891 -2.35E-06
48 Broy./Diag. 0.40E+00 7.0 0.00000085 -4911.6055483696 -1.98E-06
*** SCF run converged in 48 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008189096087
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.50251313356603
Hartree energy: 1781.61187210340518
Exchange-correlation energy: -779.39506113928815
Electronic entropic energy: -0.23453183867511
Fermi energy: 0.08772739633384
Total energy: -4911.60554836957635
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.605553649473222
MD| ***************************************************************************
MD| Step number 110
MD| Time [fs] 220.000000
MD| Conserved quantity [hartree] -0.491120093959E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 351.687308 300.102664
MD| Energy drift per atom [K] 0.246285652483E+03 0.663570745270E+02
MD| Potential energy [hartree] -0.491160555365E+04 -0.491165079312E+04
MD| Kinetic energy [hartree] 0.404614057192E+00 0.363189453196E+00
MD| Temperature [K] 1078.201362 967.814529
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.6 0.02100509 -4911.6064432228 -4.91E+03
2 Broy./Diag. 0.40E+00 7.7 0.03535535 -4911.5366552493 6.98E-02
3 Broy./Diag. 0.40E+00 6.9 0.03412689 -4911.6528341395 -1.16E-01
4 Broy./Diag. 0.40E+00 7.7 0.02109436 -4911.5989437235 5.39E-02
5 Broy./Diag. 0.40E+00 7.1 0.01037027 -4911.5858477070 1.31E-02
6 Broy./Diag. 0.40E+00 6.9 0.00407814 -4911.6221932383 -3.63E-02
7 Broy./Diag. 0.40E+00 7.5 0.00281937 -4911.6143009664 7.89E-03
8 Broy./Diag. 0.40E+00 7.1 0.00185856 -4911.5943708635 1.99E-02
9 Broy./Diag. 0.40E+00 6.8 0.00047783 -4911.6072066405 -1.28E-02
10 Broy./Diag. 0.40E+00 7.2 0.00032086 -4911.6079744575 -7.68E-04
11 Broy./Diag. 0.40E+00 7.6 0.00024841 -4911.6072002617 7.74E-04
12 Broy./Diag. 0.40E+00 6.7 0.00024832 -4911.6068354993 3.65E-04
13 Broy./Diag. 0.40E+00 7.6 0.00011599 -4911.6077194935 -8.84E-04
14 Broy./Diag. 0.40E+00 7.1 0.00010559 -4911.6077087407 1.08E-05
15 Broy./Diag. 0.40E+00 7.2 0.00010483 -4911.6072097677 4.99E-04
16 Broy./Diag. 0.40E+00 7.3 0.00006748 -4911.6079591750 -7.49E-04
17 Broy./Diag. 0.40E+00 7.3 0.00004682 -4911.6080817129 -1.23E-04
18 Broy./Diag. 0.40E+00 7.1 0.00006195 -4911.6079988257 8.29E-05
19 Broy./Diag. 0.40E+00 7.1 0.00005872 -4911.6079800401 1.88E-05
20 Broy./Diag. 0.40E+00 7.1 0.00002915 -4911.6081786885 -1.99E-04
21 Broy./Diag. 0.40E+00 7.1 0.00002989 -4911.6082870218 -1.08E-04
22 Broy./Diag. 0.40E+00 7.3 0.00002321 -4911.6081069238 1.80E-04
23 Broy./Diag. 0.40E+00 7.3 0.00001631 -4911.6082212555 -1.14E-04
24 Broy./Diag. 0.40E+00 7.1 0.00001468 -4911.6082689974 -4.77E-05
25 Broy./Diag. 0.40E+00 7.1 0.00001507 -4911.6082760335 -7.04E-06
26 Broy./Diag. 0.40E+00 6.9 0.00001009 -4911.6082361426 3.99E-05
27 Broy./Diag. 0.40E+00 7.1 0.00000975 -4911.6082235645 1.26E-05
28 Broy./Diag. 0.40E+00 7.2 0.00000750 -4911.6082938237 -7.03E-05
29 Broy./Diag. 0.40E+00 7.5 0.00000547 -4911.6082612922 3.25E-05
30 Broy./Diag. 0.40E+00 6.6 0.00000538 -4911.6082553171 5.98E-06
31 Broy./Diag. 0.40E+00 7.3 0.00000521 -4911.6082597327 -4.42E-06
32 Broy./Diag. 0.40E+00 6.9 0.00000298 -4911.6082751180 -1.54E-05
33 Broy./Diag. 0.40E+00 7.1 0.00000340 -4911.6082759838 -8.66E-07
34 Broy./Diag. 0.40E+00 7.1 0.00000289 -4911.6082551127 2.09E-05
35 Broy./Diag. 0.40E+00 7.7 0.00000201 -4911.6082708724 -1.58E-05
36 Broy./Diag. 0.40E+00 6.8 0.00000210 -4911.6082728458 -1.97E-06
37 Broy./Diag. 0.40E+00 7.5 0.00000220 -4911.6082728392 6.61E-09
38 Broy./Diag. 0.40E+00 7.0 0.00000140 -4911.6082688208 4.02E-06
39 Broy./Diag. 0.40E+00 6.9 0.00000137 -4911.6082696947 -8.74E-07
40 Broy./Diag. 0.40E+00 7.2 0.00000126 -4911.6082777125 -8.02E-06
41 Broy./Diag. 0.40E+00 9.2 0.00000090 -4911.6082720594 5.65E-06
*** SCF run converged in 41 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008182286845
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.46390506258967
Hartree energy: 1781.63514069301914
Exchange-correlation energy: -779.38262301965335
Electronic entropic energy: -0.23435411824655
Fermi energy: 0.08766771714199
Total energy: -4911.60827205944224
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.608277698113852
MD| ***************************************************************************
MD| Step number 111
MD| Time [fs] 222.000000
MD| Conserved quantity [hartree] -0.491118934755E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 304.546009 300.142695
MD| Energy drift per atom [K] 0.270367702292E+03 0.681950081105E+02
MD| Potential energy [hartree] -0.491160827770E+04 -0.491165041010E+04
MD| Kinetic energy [hartree] 0.418930143367E+00 0.363691621576E+00
MD| Temperature [K] 1116.350367 969.152690
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 10.0 0.02334356 -4911.6089793512 -4.91E+03
2 Broy./Diag. 0.40E+00 8.0 0.03981322 -4911.5329804193 7.60E-02
3 Broy./Diag. 0.40E+00 12.3 0.03835664 -4911.6499077260 -1.17E-01
4 Broy./Diag. 0.40E+00 7.1 0.02430357 -4911.6089078560 4.10E-02
5 Broy./Diag. 0.40E+00 7.1 0.01083566 -4911.5813179601 2.76E-02
6 Broy./Diag. 0.40E+00 6.9 0.00445493 -4911.6360608316 -5.47E-02
7 Broy./Diag. 0.40E+00 7.0 0.00211132 -4911.6100974212 2.60E-02
8 Broy./Diag. 0.40E+00 7.3 0.00166243 -4911.6085045148 1.59E-03
9 Broy./Diag. 0.40E+00 7.3 0.00058819 -4911.6088822367 -3.78E-04
10 Broy./Diag. 0.40E+00 7.3 0.00033889 -4911.6118262442 -2.94E-03
11 Broy./Diag. 0.40E+00 6.8 0.00023501 -4911.6100312866 1.79E-03
12 Broy./Diag. 0.40E+00 6.8 0.00022586 -4911.6094562822 5.75E-04
13 Broy./Diag. 0.40E+00 6.9 0.00011892 -4911.6107076417 -1.25E-03
14 Broy./Diag. 0.40E+00 7.1 0.00008234 -4911.6102990929 4.09E-04
15 Broy./Diag. 0.40E+00 7.0 0.00008143 -4911.6105057382 -2.07E-04
16 Broy./Diag. 0.40E+00 7.1 0.00005833 -4911.6106416580 -1.36E-04
17 Broy./Diag. 0.40E+00 7.4 0.00003594 -4911.6109764924 -3.35E-04
18 Broy./Diag. 0.40E+00 7.2 0.00004558 -4911.6108056156 1.71E-04
19 Broy./Diag. 0.40E+00 7.3 0.00004094 -4911.6108865573 -8.09E-05
20 Broy./Diag. 0.40E+00 7.1 0.00002604 -4911.6111215673 -2.35E-04
21 Broy./Diag. 0.40E+00 7.0 0.00001355 -4911.6110443511 7.72E-05
22 Broy./Diag. 0.40E+00 8.6 0.00001527 -4911.6110776050 -3.33E-05
23 Broy./Diag. 0.40E+00 7.2 0.00001233 -4911.6110807987 -3.19E-06
24 Broy./Diag. 0.40E+00 9.6 0.00000787 -4911.6111330291 -5.22E-05
25 Broy./Diag. 0.40E+00 8.7 0.00000804 -4911.6111074389 2.56E-05
26 Broy./Diag. 0.40E+00 9.3 0.00000673 -4911.6111086596 -1.22E-06
27 Broy./Diag. 0.40E+00 9.1 0.00000471 -4911.6111482859 -3.96E-05
28 Broy./Diag. 0.40E+00 7.1 0.00000254 -4911.6111296592 1.86E-05
29 Broy./Diag. 0.40E+00 7.3 0.00000231 -4911.6111270688 2.59E-06
30 Broy./Diag. 0.40E+00 7.1 0.00000223 -4911.6111250224 2.05E-06
31 Broy./Diag. 0.40E+00 7.5 0.00000187 -4911.6111326320 -7.61E-06
32 Broy./Diag. 0.40E+00 7.3 0.00000151 -4911.6111271332 5.50E-06
33 Broy./Diag. 0.40E+00 7.6 0.00000070 -4911.6111251800 1.95E-06
*** SCF run converged in 33 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008176006475
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.42851388224426
Hartree energy: 1781.65613938734191
Exchange-correlation energy: -779.37121948421270
Electronic entropic energy: -0.23421824229470
Fermi energy: 0.08761050880536
Total energy: -4911.61112518003029
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.611119928592416
MD| ***************************************************************************
MD| Step number 112
MD| Time [fs] 224.000000
MD| Conserved quantity [hartree] -0.491117514383E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 263.362407 299.814299
MD| Energy drift per atom [K] 0.299875438527E+03 0.702635833821E+02
MD| Potential energy [hartree] -0.491161111993E+04 -0.491165005929E+04
MD| Kinetic energy [hartree] 0.435976097727E+00 0.364337018685E+00
MD| Temperature [K] 1161.773829 970.872521
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.6 0.02300124 -4911.6114118422 -4.91E+03
2 Broy./Diag. 0.40E+00 7.7 0.03609391 -4911.5551918238 5.62E-02
3 Broy./Diag. 0.40E+00 7.3 0.04214235 -4911.6139724348 -5.88E-02
4 Broy./Diag. 0.40E+00 7.3 0.02471120 -4911.6352315839 -2.13E-02
5 Broy./Diag. 0.40E+00 7.3 0.00770549 -4911.5838590700 5.14E-02
6 Broy./Diag. 0.40E+00 7.1 0.00490364 -4911.6433310735 -5.95E-02
7 Broy./Diag. 0.40E+00 7.1 0.00322627 -4911.6121433719 3.12E-02
8 Broy./Diag. 0.40E+00 7.2 0.00177591 -4911.6099770029 2.17E-03
9 Broy./Diag. 0.40E+00 6.7 0.00066210 -4911.6120732377 -2.10E-03
10 Broy./Diag. 0.40E+00 7.7 0.00050876 -4911.6139326718 -1.86E-03
11 Broy./Diag. 0.40E+00 6.9 0.00026446 -4911.6129307646 1.00E-03
12 Broy./Diag. 0.40E+00 7.7 0.00017000 -4911.6117766535 1.15E-03
13 Broy./Diag. 0.40E+00 6.9 0.00009760 -4911.6133246454 -1.55E-03
14 Broy./Diag. 0.40E+00 6.9 0.00009196 -4911.6129457560 3.79E-04
15 Broy./Diag. 0.40E+00 8.1 0.00007399 -4911.6130503267 -1.05E-04
16 Broy./Diag. 0.40E+00 7.4 0.00006135 -4911.6131858842 -1.36E-04
17 Broy./Diag. 0.40E+00 7.1 0.00005049 -4911.6134506465 -2.65E-04
18 Broy./Diag. 0.40E+00 7.0 0.00005073 -4911.6134270350 2.36E-05
19 Broy./Diag. 0.40E+00 7.3 0.00002932 -4911.6133614809 6.56E-05
20 Broy./Diag. 0.40E+00 7.1 0.00002279 -4911.6136451487 -2.84E-04
21 Broy./Diag. 0.40E+00 7.1 0.00001780 -4911.6135892010 5.59E-05
22 Broy./Diag. 0.40E+00 7.3 0.00001555 -4911.6136084093 -1.92E-05
23 Broy./Diag. 0.40E+00 7.3 0.00001301 -4911.6136044379 3.97E-06
24 Broy./Diag. 0.40E+00 7.1 0.00001094 -4911.6136532170 -4.88E-05
25 Broy./Diag. 0.40E+00 7.2 0.00000884 -4911.6136681890 -1.50E-05
26 Broy./Diag. 0.40E+00 7.2 0.00000583 -4911.6136237081 4.45E-05
27 Broy./Diag. 0.40E+00 7.3 0.00000586 -4911.6136619528 -3.82E-05
28 Broy./Diag. 0.40E+00 7.0 0.00000384 -4911.6136637070 -1.75E-06
29 Broy./Diag. 0.40E+00 7.0 0.00000392 -4911.6136593180 4.39E-06
30 Broy./Diag. 0.40E+00 7.2 0.00000398 -4911.6136480178 1.13E-05
31 Broy./Diag. 0.40E+00 7.4 0.00000294 -4911.6136516298 -3.61E-06
32 Broy./Diag. 0.40E+00 7.3 0.00000186 -4911.6136664120 -1.48E-05
33 Broy./Diag. 0.40E+00 7.4 0.00000153 -4911.6136537432 1.27E-05
34 Broy./Diag. 0.40E+00 7.1 0.00000140 -4911.6136536033 1.40E-07
35 Broy./Diag. 0.40E+00 7.2 0.00000121 -4911.6136558384 -2.24E-06
36 Broy./Diag. 0.40E+00 7.0 0.00000118 -4911.6136577719 -1.93E-06
37 Broy./Diag. 0.40E+00 7.2 0.00000107 -4911.6136555750 2.20E-06
38 Broy./Diag. 0.40E+00 7.4 0.00000076 -4911.6136506170 4.96E-06
*** SCF run converged in 38 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008171473393
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.39970798962077
Hartree energy: 1781.67288250727643
Exchange-correlation energy: -779.36174144286883
Electronic entropic energy: -0.23415890150330
Fermi energy: 0.08755742407802
Total energy: -4911.61365061701963
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.613652517854462
MD| ***************************************************************************
MD| Step number 113
MD| Time [fs] 226.000000
MD| Conserved quantity [hartree] -0.491118385774E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 282.961982 299.665164
MD| Energy drift per atom [K] 0.281772595531E+03 0.721353445515E+02
MD| Potential energy [hartree] -0.491161365252E+04 -0.491164973711E+04
MD| Kinetic energy [hartree] 0.429794776124E+00 0.364916290875E+00
MD| Temperature [K] 1145.302060 972.416146
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.0 0.02415707 -4911.6133667816 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.03736398 -4911.5788580194 3.45E-02
3 Broy./Diag. 0.40E+00 7.1 0.04653992 -4911.5764839617 2.37E-03
4 Broy./Diag. 0.40E+00 7.1 0.02306557 -4911.6599723329 -8.35E-02
5 Broy./Diag. 0.40E+00 7.3 0.00854813 -4911.5886261819 7.13E-02
6 Broy./Diag. 0.40E+00 6.9 0.00568939 -4911.6425573553 -5.39E-02
7 Broy./Diag. 0.40E+00 7.5 0.00308955 -4911.6161096067 2.64E-02
8 Broy./Diag. 0.40E+00 7.3 0.00191084 -4911.6094000182 6.71E-03
9 Broy./Diag. 0.40E+00 6.9 0.00055162 -4911.6148084434 -5.41E-03
10 Broy./Diag. 0.40E+00 7.1 0.00043379 -4911.6155550834 -7.47E-04
11 Broy./Diag. 0.40E+00 7.1 0.00019946 -4911.6149338549 6.21E-04
12 Broy./Diag. 0.40E+00 7.4 0.00016284 -4911.6140809421 8.53E-04
13 Broy./Diag. 0.40E+00 6.7 0.00009257 -4911.6153716801 -1.29E-03
14 Broy./Diag. 0.40E+00 7.5 0.00006007 -4911.6150428671 3.29E-04
15 Broy./Diag. 0.40E+00 7.3 0.00004435 -4911.6151409508 -9.81E-05
16 Broy./Diag. 0.40E+00 7.5 0.00003531 -4911.6153813104 -2.40E-04
17 Broy./Diag. 0.40E+00 7.0 0.00001818 -4911.6154113464 -3.00E-05
18 Broy./Diag. 0.40E+00 7.3 0.00002395 -4911.6154149910 -3.64E-06
19 Broy./Diag. 0.40E+00 7.0 0.00002201 -4911.6156725840 -2.58E-04
20 Broy./Diag. 0.40E+00 7.1 0.00001452 -4911.6155651523 1.07E-04
21 Broy./Diag. 0.40E+00 7.0 0.00000988 -4911.6155939816 -2.88E-05
22 Broy./Diag. 0.40E+00 7.3 0.00000665 -4911.6156364825 -4.25E-05
23 Broy./Diag. 0.40E+00 7.2 0.00000385 -4911.6156337603 2.72E-06
24 Broy./Diag. 0.40E+00 7.1 0.00000305 -4911.6156260069 7.75E-06
25 Broy./Diag. 0.40E+00 7.3 0.00000310 -4911.6156561222 -3.01E-05
26 Broy./Diag. 0.40E+00 6.8 0.00000284 -4911.6156367892 1.93E-05
27 Broy./Diag. 0.40E+00 7.1 0.00000276 -4911.6156384563 -1.67E-06
28 Broy./Diag. 0.40E+00 7.5 0.00000167 -4911.6156430207 -4.56E-06
29 Broy./Diag. 0.40E+00 7.5 0.00000095 -4911.6156409685 2.05E-06
*** SCF run converged in 29 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008168713155
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.37644316122896
Hartree energy: 1781.68596490762502
Exchange-correlation energy: -779.35354197387028
Electronic entropic energy: -0.23416620947315
Fermi energy: 0.08750822366419
Total energy: -4911.61564096853817
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.615624462969208
MD| ***************************************************************************
MD| Step number 114
MD| Time [fs] 228.000000
MD| Conserved quantity [hartree] -0.491117387836E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 216.070725 298.931879
MD| Energy drift per atom [K] 0.302504400265E+03 0.741561257420E+02
MD| Potential energy [hartree] -0.491161562446E+04 -0.491164943787E+04
MD| Kinetic energy [hartree] 0.441746098433E+00 0.365590236555E+00
MD| Temperature [K] 1177.149525 974.212053
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.1 0.02467922 -4911.6150806374 -4.91E+03
2 Broy./Diag. 0.40E+00 7.3 0.03182395 -4911.5835186678 3.16E-02
3 Broy./Diag. 0.40E+00 7.1 0.04134643 -4911.5826601768 8.58E-04
4 Broy./Diag. 0.40E+00 7.8 0.02096175 -4911.6527011471 -7.00E-02
5 Broy./Diag. 0.40E+00 6.9 0.00853420 -4911.5971696196 5.55E-02
6 Broy./Diag. 0.40E+00 6.9 0.00571515 -4911.6425895461 -4.54E-02
7 Broy./Diag. 0.40E+00 7.3 0.00251021 -4911.6157476167 2.68E-02
8 Broy./Diag. 0.40E+00 7.2 0.00163319 -4911.6133347321 2.41E-03
9 Broy./Diag. 0.40E+00 7.3 0.00042089 -4911.6169157098 -3.58E-03
10 Broy./Diag. 0.40E+00 7.1 0.00033073 -4911.6168135345 1.02E-04
11 Broy./Diag. 0.40E+00 7.1 0.00014674 -4911.6167516441 6.19E-05
12 Broy./Diag. 0.40E+00 7.0 0.00009186 -4911.6164969898 2.55E-04
13 Broy./Diag. 0.40E+00 7.8 0.00008357 -4911.6172463077 -7.49E-04
14 Broy./Diag. 0.40E+00 7.3 0.00007060 -4911.6169268700 3.19E-04
15 Broy./Diag. 0.40E+00 7.1 0.00006007 -4911.6169137780 1.31E-05
16 Broy./Diag. 0.40E+00 7.4 0.00003804 -4911.6172964592 -3.83E-04
17 Broy./Diag. 0.40E+00 7.7 0.00002624 -4911.6172295678 6.69E-05
18 Broy./Diag. 0.40E+00 7.4 0.00001478 -4911.6172441973 -1.46E-05
19 Broy./Diag. 0.40E+00 7.3 0.00001417 -4911.6174205844 -1.76E-04
20 Broy./Diag. 0.40E+00 7.2 0.00001279 -4911.6173069489 1.14E-04
21 Broy./Diag. 0.40E+00 7.1 0.00001279 -4911.6173320706 -2.51E-05
22 Broy./Diag. 0.40E+00 7.1 0.00000697 -4911.6173964640 -6.44E-05
23 Broy./Diag. 0.40E+00 6.9 0.00000388 -4911.6173644442 3.20E-05
24 Broy./Diag. 0.40E+00 7.1 0.00000245 -4911.6173640918 3.52E-07
25 Broy./Diag. 0.40E+00 6.9 0.00000270 -4911.6173946424 -3.06E-05
26 Broy./Diag. 0.40E+00 6.9 0.00000200 -4911.6173652154 2.94E-05
27 Broy./Diag. 0.40E+00 7.2 0.00000299 -4911.6173703493 -5.13E-06
28 Broy./Diag. 0.40E+00 7.1 0.00000240 -4911.6173823523 -1.20E-05
29 Broy./Diag. 0.40E+00 8.4 0.00000145 -4911.6173689218 1.34E-05
30 Broy./Diag. 0.40E+00 7.1 0.00000084 -4911.6173668668 2.06E-06
*** SCF run converged in 30 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008166473318
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.35541589913555
Hartree energy: 1781.69746679009359
Exchange-correlation energy: -779.34566116602343
Electronic entropic energy: -0.23424759728579
Fermi energy: 0.08745954567961
Total energy: -4911.61736686678978
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.617360431257111
MD| ***************************************************************************
MD| Step number 115
MD| Time [fs] 230.000000
MD| Conserved quantity [hartree] -0.491118831436E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 225.320672 298.291782
MD| Energy drift per atom [K] 0.272514135419E+03 0.758809780001E+02
MD| Potential energy [hartree] -0.491161736043E+04 -0.491164915894E+04
MD| Kinetic energy [hartree] 0.429046074829E+00 0.366142026453E+00
MD| Temperature [K] 1143.306947 975.682443
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.02575613 -4911.6166212523 -4.91E+03
2 Broy./Diag. 0.40E+00 7.0 0.03574030 -4911.5894524197 2.72E-02
3 Broy./Diag. 0.40E+00 6.9 0.03988924 -4911.6024450694 -1.30E-02
4 Broy./Diag. 0.40E+00 6.9 0.01721095 -4911.6334696813 -3.10E-02
5 Broy./Diag. 0.40E+00 7.0 0.00841923 -4911.6054899161 2.80E-02
6 Broy./Diag. 0.40E+00 7.1 0.00601456 -4911.6428012501 -3.73E-02
7 Broy./Diag. 0.40E+00 7.3 0.00212552 -4911.6158016663 2.70E-02
8 Broy./Diag. 0.40E+00 7.0 0.00114477 -4911.6183990306 -2.60E-03
9 Broy./Diag. 0.40E+00 6.9 0.00031544 -4911.6189295964 -5.31E-04
10 Broy./Diag. 0.40E+00 7.3 0.00027279 -4911.6181321156 7.97E-04
11 Broy./Diag. 0.40E+00 7.2 0.00011002 -4911.6190555110 -9.23E-04
12 Broy./Diag. 0.40E+00 7.2 0.00011796 -4911.6185842871 4.71E-04
13 Broy./Diag. 0.40E+00 7.4 0.00011331 -4911.6188255133 -2.41E-04
14 Broy./Diag. 0.40E+00 7.5 0.00008109 -4911.6189828491 -1.57E-04
15 Broy./Diag. 0.40E+00 7.3 0.00005741 -4911.6185797819 4.03E-04
16 Broy./Diag. 0.40E+00 7.7 0.00005029 -4911.6189080923 -3.28E-04
17 Broy./Diag. 0.40E+00 7.3 0.00003574 -4911.6190551831 -1.47E-04
18 Broy./Diag. 0.40E+00 7.3 0.00001881 -4911.6188635028 1.92E-04
19 Broy./Diag. 0.40E+00 7.1 0.00002305 -4911.6189879059 -1.24E-04
20 Broy./Diag. 0.40E+00 7.3 0.00002040 -4911.6189969799 -9.07E-06
21 Broy./Diag. 0.40E+00 7.5 0.00001005 -4911.6189080959 8.89E-05
22 Broy./Diag. 0.40E+00 6.8 0.00000915 -4911.6189813935 -7.33E-05
23 Broy./Diag. 0.40E+00 7.7 0.00000650 -4911.6190000901 -1.87E-05
24 Broy./Diag. 0.40E+00 7.1 0.00000366 -4911.6189600741 4.00E-05
25 Broy./Diag. 0.40E+00 7.3 0.00000335 -4911.6189831527 -2.31E-05
26 Broy./Diag. 0.40E+00 7.2 0.00000424 -4911.6189799907 3.16E-06
27 Broy./Diag. 0.40E+00 7.2 0.00000321 -4911.6189566662 2.33E-05
28 Broy./Diag. 0.40E+00 6.7 0.00000191 -4911.6189744562 -1.78E-05
29 Broy./Diag. 0.40E+00 6.9 0.00000217 -4911.6189743022 1.54E-07
30 Broy./Diag. 0.40E+00 7.3 0.00000131 -4911.6189573910 1.69E-05
31 Broy./Diag. 0.40E+00 7.4 0.00000101 -4911.6189638995 -6.51E-06
32 Broy./Diag. 0.40E+00 7.0 0.00000134 -4911.6189624225 1.48E-06
33 Broy./Diag. 0.40E+00 7.0 0.00000155 -4911.6189535253 8.90E-06
34 Broy./Diag. 0.40E+00 7.3 0.00000079 -4911.6189606821 -7.16E-06
*** SCF run converged in 34 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008165213087
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.34242057846041
Hartree energy: 1781.70385192666663
Exchange-correlation energy: -779.34049333163375
Electronic entropic energy: -0.23439900893684
Fermi energy: 0.08742266881239
Total energy: -4911.61896068211081
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.618957943715031
MD| ***************************************************************************
MD| Step number 116
MD| Time [fs] 232.000000
MD| Conserved quantity [hartree] -0.491118253246E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 252.324890 297.895515
MD| Energy drift per atom [K] 0.284525819814E+03 0.776796404295E+02
MD| Potential energy [hartree] -0.491161895794E+04 -0.491164889859E+04
MD| Kinetic energy [hartree] 0.436425482826E+00 0.366747918318E+00
MD| Temperature [K] 1162.971335 977.297002
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.02491707 -4911.6175994288 -4.91E+03
2 Broy./Diag. 0.40E+00 6.9 0.03589206 -4911.6204149997 -2.82E-03
3 Broy./Diag. 0.40E+00 7.4 0.04331088 -4911.5507784878 6.96E-02
4 Broy./Diag. 0.40E+00 7.2 0.01932172 -4911.6585980460 -1.08E-01
5 Broy./Diag. 0.40E+00 7.0 0.00784163 -4911.6119368754 4.67E-02
6 Broy./Diag. 0.40E+00 7.4 0.00548459 -4911.6265260671 -1.46E-02
7 Broy./Diag. 0.40E+00 7.0 0.00196161 -4911.6165629563 9.96E-03
8 Broy./Diag. 0.40E+00 6.9 0.00121290 -4911.6240105410 -7.45E-03
9 Broy./Diag. 0.40E+00 7.1 0.00016497 -4911.6194165046 4.59E-03
10 Broy./Diag. 0.40E+00 7.5 0.00027900 -4911.6191120836 3.04E-04
11 Broy./Diag. 0.40E+00 7.1 0.00019803 -4911.6204119451 -1.30E-03
12 Broy./Diag. 0.40E+00 7.4 0.00016012 -4911.6196899192 7.22E-04
13 Broy./Diag. 0.40E+00 7.1 0.00013747 -4911.6192615192 4.28E-04
14 Broy./Diag. 0.40E+00 7.1 0.00008070 -4911.6199732534 -7.12E-04
15 Broy./Diag. 0.40E+00 7.3 0.00009167 -4911.6198268133 1.46E-04
16 Broy./Diag. 0.40E+00 7.3 0.00003433 -4911.6198372702 -1.05E-05
17 Broy./Diag. 0.40E+00 7.7 0.00002865 -4911.6199732089 -1.36E-04
18 Broy./Diag. 0.40E+00 7.7 0.00002239 -4911.6199656916 7.52E-06
19 Broy./Diag. 0.40E+00 7.1 0.00002936 -4911.6199433654 2.23E-05
20 Broy./Diag. 0.40E+00 7.2 0.00001986 -4911.6200677943 -1.24E-04
21 Broy./Diag. 0.40E+00 7.9 0.00001520 -4911.6200033197 6.45E-05
22 Broy./Diag. 0.40E+00 6.9 0.00000788 -4911.6200051808 -1.86E-06
23 Broy./Diag. 0.40E+00 7.5 0.00000424 -4911.6200180485 -1.29E-05
24 Broy./Diag. 0.40E+00 7.3 0.00000435 -4911.6200136487 4.40E-06
25 Broy./Diag. 0.40E+00 7.3 0.00000493 -4911.6200029392 1.07E-05
26 Broy./Diag. 0.40E+00 7.3 0.00000471 -4911.6200143896 -1.15E-05
27 Broy./Diag. 0.40E+00 6.9 0.00000440 -4911.6199987171 1.57E-05
28 Broy./Diag. 0.40E+00 7.3 0.00000309 -4911.6199984962 2.21E-07
29 Broy./Diag. 0.40E+00 7.7 0.00000140 -4911.6199974387 1.06E-06
30 Broy./Diag. 0.40E+00 7.2 0.00000114 -4911.6199936651 3.77E-06
31 Broy./Diag. 0.40E+00 7.5 0.00000171 -4911.6199899080 3.76E-06
32 Broy./Diag. 0.40E+00 7.1 0.00000182 -4911.6199903838 -4.76E-07
33 Broy./Diag. 0.40E+00 6.8 0.00000178 -4911.6199838334 6.55E-06
34 Broy./Diag. 0.40E+00 7.0 0.00000149 -4911.6199846337 -8.00E-07
35 Broy./Diag. 0.40E+00 7.0 0.00000053 -4911.6199831098 1.52E-06
*** SCF run converged in 35 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999974 -0.0000000026
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008165244480
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.33377960202779
Hartree energy: 1781.70769914330822
Exchange-correlation energy: -779.33650027754879
Electronic entropic energy: -0.23462071875028
Fermi energy: 0.08739077595200
Total energy: -4911.61998310981289
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.619984753952849
MD| ***************************************************************************
MD| Step number 117
MD| Time [fs] 234.000000
MD| Conserved quantity [hartree] -0.491117562716E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 261.556056 297.584922
MD| Energy drift per atom [K] 0.298871329974E+03 0.795701676906E+02
MD| Potential energy [hartree] -0.491161998475E+04 -0.491164865146E+04
MD| Kinetic energy [hartree] 0.444357589480E+00 0.367411248841E+00
MD| Temperature [K] 1184.108535 979.064622
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.1 0.02372159 -4911.6177987804 -4.91E+03
2 Broy./Diag. 0.40E+00 7.3 0.03749977 -4911.6207394489 -2.94E-03
3 Broy./Diag. 0.40E+00 7.1 0.04744770 -4911.5292583370 9.15E-02
4 Broy./Diag. 0.40E+00 6.9 0.02225384 -4911.6729654615 -1.44E-01
5 Broy./Diag. 0.40E+00 7.2 0.00728929 -4911.6123986570 6.06E-02
6 Broy./Diag. 0.40E+00 7.2 0.00502804 -4911.6157254827 -3.33E-03
7 Broy./Diag. 0.40E+00 7.1 0.00173041 -4911.6176841299 -1.96E-03
8 Broy./Diag. 0.40E+00 7.5 0.00111578 -4911.6252188233 -7.53E-03
9 Broy./Diag. 0.40E+00 7.3 0.00013177 -4911.6186579659 6.56E-03
10 Broy./Diag. 0.40E+00 7.8 0.00028766 -4911.6194405645 -7.83E-04
11 Broy./Diag. 0.40E+00 6.9 0.00021105 -4911.6190584141 3.82E-04
12 Broy./Diag. 0.40E+00 7.1 0.00016420 -4911.6197338511 -6.75E-04
13 Broy./Diag. 0.40E+00 7.2 0.00010081 -4911.6195603005 1.74E-04
14 Broy./Diag. 0.40E+00 6.9 0.00008334 -4911.6199945423 -4.34E-04
15 Broy./Diag. 0.40E+00 7.4 0.00006968 -4911.6197264321 2.68E-04
16 Broy./Diag. 0.40E+00 7.3 0.00003269 -4911.6201652157 -4.39E-04
17 Broy./Diag. 0.40E+00 7.3 0.00003877 -4911.6201668683 -1.65E-06
18 Broy./Diag. 0.40E+00 7.1 0.00002816 -4911.6202790163 -1.12E-04
19 Broy./Diag. 0.40E+00 6.9 0.00002199 -4911.6202572215 2.18E-05
20 Broy./Diag. 0.40E+00 7.5 0.00001426 -4911.6203337342 -7.65E-05
21 Broy./Diag. 0.40E+00 7.5 0.00000972 -4911.6202853121 4.84E-05
22 Broy./Diag. 0.40E+00 7.3 0.00000529 -4911.6203288552 -4.35E-05
23 Broy./Diag. 0.40E+00 6.6 0.00000677 -4911.6203148277 1.40E-05
24 Broy./Diag. 0.40E+00 6.9 0.00000724 -4911.6203245469 -9.72E-06
25 Broy./Diag. 0.40E+00 7.1 0.00000373 -4911.6203106274 1.39E-05
26 Broy./Diag. 0.40E+00 7.5 0.00000312 -4911.6203127862 -2.16E-06
27 Broy./Diag. 0.40E+00 7.6 0.00000284 -4911.6202987924 1.40E-05
28 Broy./Diag. 0.40E+00 7.3 0.00000231 -4911.6203065564 -7.76E-06
29 Broy./Diag. 0.40E+00 7.0 0.00000190 -4911.6202939261 1.26E-05
30 Broy./Diag. 0.40E+00 7.5 0.00000190 -4911.6202946272 -7.01E-07
31 Broy./Diag. 0.40E+00 6.9 0.00000157 -4911.6202878663 6.76E-06
32 Broy./Diag. 0.40E+00 6.8 0.00000141 -4911.6202857582 2.11E-06
33 Broy./Diag. 0.40E+00 6.9 0.00000111 -4911.6202783914 7.37E-06
34 Broy./Diag. 0.40E+00 7.0 0.00000083 -4911.6202810810 -2.69E-06
*** SCF run converged in 34 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008166050894
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.32315197719618
Hartree energy: 1781.71316131497497
Exchange-correlation energy: -779.33133236515073
Electronic entropic energy: -0.23492115387584
Fermi energy: 0.08735188336062
Total energy: -4911.62028108098730
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.620278609921115
MD| ***************************************************************************
MD| Step number 118
MD| Time [fs] 236.000000
MD| Conserved quantity [hartree] -0.491116977526E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 252.046340 297.199001
MD| Energy drift per atom [K] 0.311028460681E+03 0.815316786481E+02
MD| Potential energy [hartree] -0.491162027861E+04 -0.491164841101E+04
MD| Kinetic energy [hartree] 0.450503352432E+00 0.368115419210E+00
MD| Temperature [K] 1200.485548 980.941071
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.02856408 -4911.6171144920 -4.91E+03
2 Broy./Diag. 0.40E+00 7.5 0.03976634 -4911.6218072056 -4.69E-03
3 Broy./Diag. 0.40E+00 7.5 0.04881804 -4911.5151476235 1.07E-01
4 Broy./Diag. 0.40E+00 7.2 0.02184774 -4911.6698272611 -1.55E-01
5 Broy./Diag. 0.40E+00 9.0 0.00745225 -4911.6137484953 5.61E-02
6 Broy./Diag. 0.40E+00 7.4 0.00498370 -4911.6095182508 4.23E-03
7 Broy./Diag. 0.40E+00 12.3 0.00190906 -4911.6177422761 -8.22E-03
8 Broy./Diag. 0.40E+00 9.2 0.00114320 -4911.6253645762 -7.62E-03
9 Broy./Diag. 0.40E+00 12.3 0.00023715 -4911.6179614317 7.40E-03
10 Broy./Diag. 0.40E+00 6.9 0.00028852 -4911.6192711326 -1.31E-03
11 Broy./Diag. 0.40E+00 7.2 0.00022974 -4911.6182762167 9.95E-04
12 Broy./Diag. 0.40E+00 7.2 0.00017351 -4911.6191298481 -8.54E-04
13 Broy./Diag. 0.40E+00 7.2 0.00009389 -4911.6191274693 2.38E-06
14 Broy./Diag. 0.40E+00 6.9 0.00010782 -4911.6195236823 -3.96E-04
15 Broy./Diag. 0.40E+00 7.2 0.00007764 -4911.6191429617 3.81E-04
16 Broy./Diag. 0.40E+00 7.0 0.00004566 -4911.6196662323 -5.23E-04
17 Broy./Diag. 0.40E+00 7.1 0.00004741 -4911.6195764978 8.97E-05
18 Broy./Diag. 0.40E+00 7.1 0.00003034 -4911.6197178698 -1.41E-04
19 Broy./Diag. 0.40E+00 7.3 0.00002052 -4911.6196983894 1.95E-05
20 Broy./Diag. 0.40E+00 6.5 0.00001720 -4911.6197636253 -6.52E-05
21 Broy./Diag. 0.40E+00 7.4 0.00001143 -4911.6197029720 6.07E-05
22 Broy./Diag. 0.40E+00 7.2 0.00000688 -4911.6197591060 -5.61E-05
23 Broy./Diag. 0.40E+00 6.8 0.00000917 -4911.6197361761 2.29E-05
24 Broy./Diag. 0.40E+00 7.2 0.00000804 -4911.6197507990 -1.46E-05
25 Broy./Diag. 0.40E+00 7.3 0.00000412 -4911.6197367408 1.41E-05
26 Broy./Diag. 0.40E+00 6.9 0.00000333 -4911.6197366868 5.40E-08
27 Broy./Diag. 0.40E+00 7.1 0.00000314 -4911.6197214103 1.53E-05
28 Broy./Diag. 0.40E+00 8.1 0.00000291 -4911.6197292771 -7.87E-06
29 Broy./Diag. 0.40E+00 7.6 0.00000273 -4911.6197135261 1.58E-05
30 Broy./Diag. 0.40E+00 7.8 0.00000253 -4911.6197158950 -2.37E-06
31 Broy./Diag. 0.40E+00 9.4 0.00000156 -4911.6197078508 8.04E-06
32 Broy./Diag. 0.40E+00 8.6 0.00000122 -4911.6197051931 2.66E-06
33 Broy./Diag. 0.40E+00 10.0 0.00000124 -4911.6196978832 7.31E-06
34 Broy./Diag. 0.40E+00 7.1 0.00000113 -4911.6197002965 -2.41E-06
35 Broy./Diag. 0.40E+00 7.1 0.00000107 -4911.6196947564 5.54E-06
36 Broy./Diag. 0.40E+00 7.1 0.00000115 -4911.6196967493 -1.99E-06
37 Broy./Diag. 0.40E+00 7.3 0.00000062 -4911.6196939585 2.79E-06
*** SCF run converged in 37 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008167918067
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.31862947900481
Hartree energy: 1781.71500961196762
Exchange-correlation energy: -779.32768757974077
Electronic entropic energy: -0.23530464941563
Fermi energy: 0.08732181140363
Total energy: -4911.61969395845881
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.619698987760785
MD| ***************************************************************************
MD| Step number 119
MD| Time [fs] 238.000000
MD| Conserved quantity [hartree] -0.491117843134E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 295.209738 297.182285
MD| Energy drift per atom [K] 0.293045759640E+03 0.833091079002E+02
MD| Potential energy [hartree] -0.491161969899E+04 -0.491164816973E+04
MD| Kinetic energy [hartree] 0.441267650449E+00 0.368730143843E+00
MD| Temperature [K] 1175.874573 982.579167
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.6 0.02939386 -4911.6156727901 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.03035942 -4911.6569221715 -4.12E-02
3 Broy./Diag. 0.40E+00 7.3 0.03762324 -4911.4544045635 2.03E-01
4 Broy./Diag. 0.40E+00 7.3 0.01751972 -4911.7075779220 -2.53E-01
5 Broy./Diag. 0.40E+00 7.1 0.00705614 -4911.6126264564 9.50E-02
6 Broy./Diag. 0.40E+00 7.0 0.00436285 -4911.5962832215 1.63E-02
7 Broy./Diag. 0.40E+00 7.5 0.00187455 -4911.6194231807 -2.31E-02
8 Broy./Diag. 0.40E+00 7.0 0.00106122 -4911.6224074715 -2.98E-03
9 Broy./Diag. 0.40E+00 7.1 0.00024661 -4911.6168627585 5.54E-03
10 Broy./Diag. 0.40E+00 7.5 0.00024635 -4911.6183894027 -1.53E-03
11 Broy./Diag. 0.40E+00 7.4 0.00021657 -4911.6166850175 1.70E-03
12 Broy./Diag. 0.40E+00 7.1 0.00015841 -4911.6176647605 -9.80E-04
13 Broy./Diag. 0.40E+00 7.1 0.00010750 -4911.6178245845 -1.60E-04
14 Broy./Diag. 0.40E+00 7.1 0.00009516 -4911.6180952578 -2.71E-04
15 Broy./Diag. 0.40E+00 6.8 0.00007364 -4911.6177999013 2.95E-04
16 Broy./Diag. 0.40E+00 7.4 0.00005223 -4911.6181268629 -3.27E-04
17 Broy./Diag. 0.40E+00 8.5 0.00004099 -4911.6181079771 1.89E-05
18 Broy./Diag. 0.40E+00 7.5 0.00002840 -4911.6182005423 -9.26E-05
19 Broy./Diag. 0.40E+00 7.3 0.00002216 -4911.6181562954 4.42E-05
20 Broy./Diag. 0.40E+00 7.1 0.00001804 -4911.6182429215 -8.66E-05
21 Broy./Diag. 0.40E+00 7.3 0.00001421 -4911.6181774998 6.54E-05
22 Broy./Diag. 0.40E+00 6.9 0.00000690 -4911.6182110917 -3.36E-05
23 Broy./Diag. 0.40E+00 7.3 0.00000803 -4911.6182107229 3.69E-07
24 Broy./Diag. 0.40E+00 7.2 0.00000660 -4911.6182128348 -2.11E-06
25 Broy./Diag. 0.40E+00 7.3 0.00000419 -4911.6181906984 2.21E-05
26 Broy./Diag. 0.40E+00 6.9 0.00000428 -4911.6182005855 -9.89E-06
27 Broy./Diag. 0.40E+00 7.3 0.00000398 -4911.6181837974 1.68E-05
28 Broy./Diag. 0.40E+00 7.1 0.00000238 -4911.6181848123 -1.01E-06
29 Broy./Diag. 0.40E+00 6.9 0.00000233 -4911.6181802453 4.57E-06
30 Broy./Diag. 0.40E+00 7.2 0.00000218 -4911.6181782860 1.96E-06
31 Broy./Diag. 0.40E+00 7.7 0.00000140 -4911.6181678128 1.05E-05
32 Broy./Diag. 0.40E+00 7.5 0.00000132 -4911.6181699641 -2.15E-06
33 Broy./Diag. 0.40E+00 7.3 0.00000191 -4911.6181641046 5.86E-06
34 Broy./Diag. 0.40E+00 7.3 0.00000115 -4911.6181621465 1.96E-06
35 Broy./Diag. 0.40E+00 7.1 0.00000095 -4911.6181610373 1.11E-06
*** SCF run converged in 35 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008171389237
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.32366028328897
Hartree energy: 1781.71113185391619
Exchange-correlation energy: -779.32688744251470
Electronic entropic energy: -0.23572495176253
Fermi energy: 0.08730823796060
Total energy: -4911.61816103728142
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.618164304518359
MD| ***************************************************************************
MD| Step number 120
MD| Time [fs] 240.000000
MD| Conserved quantity [hartree] -0.491117743106E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 262.079010 296.889758
MD| Energy drift per atom [K] 0.295123793434E+03 0.850742302796E+02
MD| Potential energy [hartree] -0.491161816430E+04 -0.491164791969E+04
MD| Kinetic energy [hartree] 0.440733241100E+00 0.369330169653E+00
MD| Temperature [K] 1174.450498 984.178095
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.02527722 -4911.6136364932 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.02729201 -4911.6661150158 -5.25E-02
3 Broy./Diag. 0.40E+00 7.1 0.03153275 -4911.4310212512 2.35E-01
4 Broy./Diag. 0.40E+00 7.1 0.01579712 -4911.7134087231 -2.82E-01
5 Broy./Diag. 0.40E+00 7.2 0.00623802 -4911.6105764844 1.03E-01
6 Broy./Diag. 0.40E+00 7.1 0.00370115 -4911.5905793366 2.00E-02
7 Broy./Diag. 0.40E+00 7.1 0.00169089 -4911.6187492579 -2.82E-02
8 Broy./Diag. 0.40E+00 7.1 0.00096743 -4911.6170252286 1.72E-03
9 Broy./Diag. 0.40E+00 7.2 0.00022956 -4911.6147335710 2.29E-03
10 Broy./Diag. 0.40E+00 7.5 0.00023617 -4911.6158389472 -1.11E-03
11 Broy./Diag. 0.40E+00 6.9 0.00018098 -4911.6143556450 1.48E-03
12 Broy./Diag. 0.40E+00 7.5 0.00014605 -4911.6152869733 -9.31E-04
13 Broy./Diag. 0.40E+00 7.3 0.00010990 -4911.6155965603 -3.10E-04
14 Broy./Diag. 0.40E+00 7.3 0.00008251 -4911.6156801862 -8.36E-05
15 Broy./Diag. 0.40E+00 6.9 0.00006517 -4911.6156585269 2.17E-05
16 Broy./Diag. 0.40E+00 6.9 0.00004916 -4911.6158890426 -2.31E-04
17 Broy./Diag. 0.40E+00 6.7 0.00003434 -4911.6159769654 -8.79E-05
18 Broy./Diag. 0.40E+00 7.3 0.00002293 -4911.6159922864 -1.53E-05
19 Broy./Diag. 0.40E+00 7.3 0.00002130 -4911.6160184830 -2.62E-05
20 Broy./Diag. 0.40E+00 7.1 0.00001593 -4911.6160594364 -4.10E-05
21 Broy./Diag. 0.40E+00 7.3 0.00001342 -4911.6160368326 2.26E-05
22 Broy./Diag. 0.40E+00 7.2 0.00000639 -4911.6160461082 -9.28E-06
23 Broy./Diag. 0.40E+00 7.2 0.00000619 -4911.6160592237 -1.31E-05
24 Broy./Diag. 0.40E+00 7.2 0.00000573 -4911.6160466883 1.25E-05
25 Broy./Diag. 0.40E+00 7.1 0.00000364 -4911.6160343938 1.23E-05
26 Broy./Diag. 0.40E+00 7.3 0.00000420 -4911.6160411376 -6.74E-06
27 Broy./Diag. 0.40E+00 7.0 0.00000384 -4911.6160306089 1.05E-05
28 Broy./Diag. 0.40E+00 7.1 0.00000209 -4911.6160250077 5.60E-06
29 Broy./Diag. 0.40E+00 7.2 0.00000212 -4911.6160258762 -8.68E-07
30 Broy./Diag. 0.40E+00 7.3 0.00000163 -4911.6160181925 7.68E-06
31 Broy./Diag. 0.40E+00 7.3 0.00000120 -4911.6160100791 8.11E-06
32 Broy./Diag. 0.40E+00 6.9 0.00000136 -4911.6160126352 -2.56E-06
33 Broy./Diag. 0.40E+00 7.1 0.00000177 -4911.6160056586 6.98E-06
34 Broy./Diag. 0.40E+00 6.7 0.00000102 -4911.6160027664 2.89E-06
35 Broy./Diag. 0.40E+00 7.1 0.00000093 -4911.6160032749 -5.08E-07
*** SCF run converged in 35 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008176141689
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.33328825637091
Hartree energy: 1781.70492488096488
Exchange-correlation energy: -779.32770138498040
Electronic entropic energy: -0.23617428155377
Fermi energy: 0.08729521209747
Total energy: -4911.61600327485030
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.616004601615714
MD| ***************************************************************************
MD| Step number 121
MD| Time [fs] 242.000000
MD| Conserved quantity [hartree] -0.491117383145E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 258.245332 296.570382
MD| Energy drift per atom [K] 0.302601860626E+03 0.868719792907E+02
MD| Potential energy [hartree] -0.491161600460E+04 -0.491164765593E+04
MD| Kinetic energy [hartree] 0.442173150201E+00 0.369932177757E+00
MD| Temperature [K] 1178.287517 985.782305
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.02222810 -4911.6113849620 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.02304297 -4911.6613070509 -4.99E-02
3 Broy./Diag. 0.40E+00 8.2 0.02925820 -4911.4305609436 2.31E-01
4 Broy./Diag. 0.40E+00 7.1 0.01591001 -4911.7089895143 -2.78E-01
5 Broy./Diag. 0.40E+00 6.9 0.00574407 -4911.6069490620 1.02E-01
6 Broy./Diag. 0.40E+00 7.4 0.00395745 -4911.5906523661 1.63E-02
7 Broy./Diag. 0.40E+00 7.4 0.00197129 -4911.6165821170 -2.59E-02
8 Broy./Diag. 0.40E+00 7.3 0.00106145 -4911.6117149199 4.87E-03
9 Broy./Diag. 0.40E+00 7.5 0.00030354 -4911.6124761874 -7.61E-04
10 Broy./Diag. 0.40E+00 6.9 0.00030632 -4911.6129515874 -4.75E-04
11 Broy./Diag. 0.40E+00 7.6 0.00018764 -4911.6123080729 6.44E-04
12 Broy./Diag. 0.40E+00 7.4 0.00014360 -4911.6128288535 -5.21E-04
13 Broy./Diag. 0.40E+00 7.1 0.00010914 -4911.6129452189 -1.16E-04
14 Broy./Diag. 0.40E+00 7.6 0.00009641 -4911.6131156258 -1.70E-04
15 Broy./Diag. 0.40E+00 7.1 0.00007717 -4911.6132925385 -1.77E-04
16 Broy./Diag. 0.40E+00 7.5 0.00005474 -4911.6133881930 -9.57E-05
17 Broy./Diag. 0.40E+00 7.2 0.00004278 -4911.6135319441 -1.44E-04
18 Broy./Diag. 0.40E+00 6.9 0.00002322 -4911.6135725699 -4.06E-05
19 Broy./Diag. 0.40E+00 7.1 0.00001909 -4911.6135608626 1.17E-05
20 Broy./Diag. 0.40E+00 6.9 0.00001938 -4911.6136138533 -5.30E-05
21 Broy./Diag. 0.40E+00 7.0 0.00001342 -4911.6136421848 -2.83E-05
22 Broy./Diag. 0.40E+00 7.1 0.00000741 -4911.6136105648 3.16E-05
23 Broy./Diag. 0.40E+00 7.6 0.00000718 -4911.6136277678 -1.72E-05
24 Broy./Diag. 0.40E+00 6.9 0.00000546 -4911.6136238334 3.93E-06
25 Broy./Diag. 0.40E+00 7.1 0.00000343 -4911.6136014966 2.23E-05
26 Broy./Diag. 0.40E+00 6.9 0.00000499 -4911.6136125884 -1.11E-05
27 Broy./Diag. 0.40E+00 7.2 0.00000450 -4911.6136175406 -4.95E-06
28 Broy./Diag. 0.40E+00 7.5 0.00000239 -4911.6135971963 2.03E-05
29 Broy./Diag. 0.40E+00 6.7 0.00000211 -4911.6135982854 -1.09E-06
30 Broy./Diag. 0.40E+00 7.2 0.00000183 -4911.6135946394 3.65E-06
31 Broy./Diag. 0.40E+00 7.1 0.00000115 -4911.6135828069 1.18E-05
32 Broy./Diag. 0.40E+00 7.1 0.00000178 -4911.6135855418 -2.73E-06
33 Broy./Diag. 0.40E+00 7.1 0.00000232 -4911.6135840928 1.45E-06
34 Broy./Diag. 0.40E+00 7.1 0.00000105 -4911.6135720609 1.20E-05
35 Broy./Diag. 0.40E+00 7.1 0.00000079 -4911.6135740455 -1.98E-06
*** SCF run converged in 35 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008180853835
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.34330093947528
Hartree energy: 1781.69866109150644
Exchange-correlation energy: -779.32856277765859
Electronic entropic energy: -0.23663261951714
Fermi energy: 0.08728102892465
Total energy: -4911.61357404547653
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.613576984846077
MD| ***************************************************************************
MD| Step number 122
MD| Time [fs] 244.000000
MD| Conserved quantity [hartree] -0.491118625969E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 260.109708 296.271524
MD| Energy drift per atom [K] 0.276782634108E+03 0.884286240023E+02
MD| Potential energy [hartree] -0.491161357698E+04 -0.491164737659E+04
MD| Kinetic energy [hartree] 0.427317295584E+00 0.370402547575E+00
MD| Temperature [K] 1138.700157 987.035730
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.01747600 -4911.6092318249 -4.91E+03
2 Broy./Diag. 0.40E+00 6.6 0.02363102 -4911.6499473729 -4.07E-02
3 Broy./Diag. 0.40E+00 7.3 0.03058725 -4911.4375674456 2.12E-01
4 Broy./Diag. 0.40E+00 7.1 0.01703365 -4911.7246269777 -2.87E-01
5 Broy./Diag. 0.40E+00 7.1 0.00521883 -4911.5988205579 1.26E-01
6 Broy./Diag. 0.40E+00 7.0 0.00363847 -4911.5905824048 8.24E-03
7 Broy./Diag. 0.40E+00 7.3 0.00178518 -4911.6143659421 -2.38E-02
8 Broy./Diag. 0.40E+00 7.3 0.00105639 -4911.6079980243 6.37E-03
9 Broy./Diag. 0.40E+00 7.3 0.00017432 -4911.6103844738 -2.39E-03
10 Broy./Diag. 0.40E+00 7.2 0.00024255 -4911.6102577286 1.27E-04
11 Broy./Diag. 0.40E+00 6.8 0.00020418 -4911.6097544994 5.03E-04
12 Broy./Diag. 0.40E+00 7.4 0.00014090 -4911.6105512391 -7.97E-04
13 Broy./Diag. 0.40E+00 7.3 0.00010504 -4911.6104373160 1.14E-04
14 Broy./Diag. 0.40E+00 6.9 0.00010093 -4911.6107184552 -2.81E-04
15 Broy./Diag. 0.40E+00 7.2 0.00006405 -4911.6109545182 -2.36E-04
16 Broy./Diag. 0.40E+00 7.5 0.00004593 -4911.6109729482 -1.84E-05
17 Broy./Diag. 0.40E+00 7.1 0.00003235 -4911.6112072004 -2.34E-04
18 Broy./Diag. 0.40E+00 7.0 0.00003110 -4911.6111704955 3.67E-05
19 Broy./Diag. 0.40E+00 7.2 0.00002365 -4911.6111597452 1.08E-05
20 Broy./Diag. 0.40E+00 6.6 0.00001731 -4911.6112738038 -1.14E-04
21 Broy./Diag. 0.40E+00 7.5 0.00001292 -4911.6112632390 1.06E-05
22 Broy./Diag. 0.40E+00 7.3 0.00000686 -4911.6112271524 3.61E-05
23 Broy./Diag. 0.40E+00 6.9 0.00000532 -4911.6112720821 -4.49E-05
24 Broy./Diag. 0.40E+00 7.0 0.00000491 -4911.6112354925 3.66E-05
25 Broy./Diag. 0.40E+00 6.8 0.00000569 -4911.6112348672 6.25E-07
26 Broy./Diag. 0.40E+00 7.1 0.00000340 -4911.6112580412 -2.32E-05
27 Broy./Diag. 0.40E+00 7.1 0.00000373 -4911.6112434547 1.46E-05
28 Broy./Diag. 0.40E+00 6.9 0.00000267 -4911.6112292568 1.42E-05
29 Broy./Diag. 0.40E+00 7.1 0.00000167 -4911.6112422446 -1.30E-05
30 Broy./Diag. 0.40E+00 6.6 0.00000169 -4911.6112255702 1.67E-05
31 Broy./Diag. 0.40E+00 7.1 0.00000190 -4911.6112208097 4.76E-06
32 Broy./Diag. 0.40E+00 7.1 0.00000144 -4911.6112271345 -6.32E-06
33 Broy./Diag. 0.40E+00 7.4 0.00000198 -4911.6112144526 1.27E-05
34 Broy./Diag. 0.40E+00 7.3 0.00000111 -4911.6112083291 6.12E-06
35 Broy./Diag. 0.40E+00 7.1 0.00000075 -4911.6112130538 -4.72E-06
*** SCF run converged in 35 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008184914992
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.34911659771296
Hartree energy: 1781.69480025632856
Exchange-correlation energy: -779.32774116260271
Electronic entropic energy: -0.23704806563417
Fermi energy: 0.08726283841619
Total energy: -4911.61121305378765
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.611212195280132
MD| ***************************************************************************
MD| Step number 123
MD| Time [fs] 246.000000
MD| Conserved quantity [hartree] -0.491117831421E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 257.137552 295.953362
MD| Energy drift per atom [K] 0.293289082490E+03 0.900941561852E+02
MD| Potential energy [hartree] -0.491161121220E+04 -0.491164708257E+04
MD| Kinetic energy [hartree] 0.432897982866E+00 0.370910640545E+00
MD| Temperature [K] 1153.571377 988.389679
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.01432222 -4911.6074298761 -4.91E+03
2 Broy./Diag. 0.40E+00 8.0 0.02228825 -4911.6327826147 -2.54E-02
3 Broy./Diag. 0.40E+00 7.1 0.02863236 -4911.4696775004 1.63E-01
4 Broy./Diag. 0.40E+00 7.3 0.01570908 -4911.7060359832 -2.36E-01
5 Broy./Diag. 0.40E+00 7.5 0.00452103 -4911.5994027941 1.07E-01
6 Broy./Diag. 0.40E+00 7.1 0.00345189 -4911.5877120920 1.17E-02
7 Broy./Diag. 0.40E+00 7.3 0.00149204 -4911.6125780130 -2.49E-02
8 Broy./Diag. 0.40E+00 7.3 0.00064497 -4911.6088963106 3.68E-03
9 Broy./Diag. 0.40E+00 7.1 0.00025834 -4911.6081567425 7.40E-04
10 Broy./Diag. 0.40E+00 7.1 0.00036368 -4911.6080805173 7.62E-05
11 Broy./Diag. 0.40E+00 7.3 0.00021755 -4911.6086397160 -5.59E-04
12 Broy./Diag. 0.40E+00 6.8 0.00013543 -4911.6084876699 1.52E-04
13 Broy./Diag. 0.40E+00 7.3 0.00010253 -4911.6084075984 8.01E-05
14 Broy./Diag. 0.40E+00 7.5 0.00007227 -4911.6090209542 -6.13E-04
15 Broy./Diag. 0.40E+00 7.5 0.00005712 -4911.6087575826 2.63E-04
16 Broy./Diag. 0.40E+00 7.5 0.00005641 -4911.6090970409 -3.39E-04
17 Broy./Diag. 0.40E+00 7.3 0.00005066 -4911.6092697812 -1.73E-04
18 Broy./Diag. 0.40E+00 6.9 0.00002672 -4911.6091770148 9.28E-05
19 Broy./Diag. 0.40E+00 7.2 0.00002079 -4911.6091995736 -2.26E-05
20 Broy./Diag. 0.40E+00 7.1 0.00001119 -4911.6093156753 -1.16E-04
21 Broy./Diag. 0.40E+00 7.1 0.00000832 -4911.6092430548 7.26E-05
22 Broy./Diag. 0.40E+00 7.1 0.00001113 -4911.6092649033 -2.18E-05
23 Broy./Diag. 0.40E+00 7.6 0.00000825 -4911.6093054169 -4.05E-05
24 Broy./Diag. 0.40E+00 7.1 0.00000453 -4911.6092667617 3.87E-05
25 Broy./Diag. 0.40E+00 7.1 0.00000462 -4911.6092666365 1.25E-07
26 Broy./Diag. 0.40E+00 7.3 0.00000214 -4911.6092910522 -2.44E-05
27 Broy./Diag. 0.40E+00 6.7 0.00000225 -4911.6092657566 2.53E-05
28 Broy./Diag. 0.40E+00 7.1 0.00000304 -4911.6092636674 2.09E-06
29 Broy./Diag. 0.40E+00 7.3 0.00000299 -4911.6092746896 -1.10E-05
30 Broy./Diag. 0.40E+00 7.3 0.00000194 -4911.6092543523 2.03E-05
31 Broy./Diag. 0.40E+00 6.9 0.00000149 -4911.6092498203 4.53E-06
32 Broy./Diag. 0.40E+00 7.1 0.00000116 -4911.6092578559 -8.04E-06
33 Broy./Diag. 0.40E+00 7.1 0.00000120 -4911.6092421846 1.57E-05
34 Broy./Diag. 0.40E+00 7.1 0.00000089 -4911.6092411323 1.05E-06
*** SCF run converged in 34 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008188124242
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.35192605077009
Hartree energy: 1781.69250615987812
Exchange-correlation energy: -779.32596488885531
Electronic entropic energy: -0.23736787252686
Fermi energy: 0.08724461116894
Total energy: -4911.60924113225883
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.609242290354814
MD| ***************************************************************************
MD| Step number 124
MD| Time [fs] 248.000000
MD| Conserved quantity [hartree] -0.491118517253E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 253.913525 295.614331
MD| Energy drift per atom [K] 0.279041160071E+03 0.916179223455E+02
MD| Potential energy [hartree] -0.491160924229E+04 -0.491164677741E+04
MD| Kinetic energy [hartree] 0.424069755962E+00 0.371339343089E+00
MD| Temperature [K] 1130.046227 989.532070
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.01311396 -4911.6059876925 -4.91E+03
2 Broy./Diag. 0.40E+00 7.3 0.01976638 -4911.6209878604 -1.50E-02
3 Broy./Diag. 0.40E+00 6.7 0.02466279 -4911.5054402647 1.16E-01
4 Broy./Diag. 0.40E+00 7.3 0.01258897 -4911.6845293335 -1.79E-01
5 Broy./Diag. 0.40E+00 8.0 0.00384706 -4911.5996837328 8.48E-02
6 Broy./Diag. 0.40E+00 7.1 0.00350432 -4911.5948190138 4.86E-03
7 Broy./Diag. 0.40E+00 6.8 0.00205775 -4911.6094945808 -1.47E-02
8 Broy./Diag. 0.40E+00 7.0 0.00114195 -4911.6108065526 -1.31E-03
9 Broy./Diag. 0.40E+00 7.1 0.00033803 -4911.6065331454 4.27E-03
10 Broy./Diag. 0.40E+00 7.1 0.00031786 -4911.6077948704 -1.26E-03
11 Broy./Diag. 0.40E+00 7.1 0.00009920 -4911.6069788048 8.16E-04
12 Broy./Diag. 0.40E+00 7.0 0.00012964 -4911.6074482723 -4.69E-04
13 Broy./Diag. 0.40E+00 7.2 0.00010981 -4911.6073722749 7.60E-05
14 Broy./Diag. 0.40E+00 7.3 0.00012582 -4911.6076595303 -2.87E-04
15 Broy./Diag. 0.40E+00 7.2 0.00008683 -4911.6073266957 3.33E-04
16 Broy./Diag. 0.40E+00 7.1 0.00004216 -4911.6077257433 -3.99E-04
17 Broy./Diag. 0.40E+00 6.9 0.00002558 -4911.6077141441 1.16E-05
18 Broy./Diag. 0.40E+00 7.1 0.00002225 -4911.6077243624 -1.02E-05
19 Broy./Diag. 0.40E+00 7.1 0.00002096 -4911.6077309761 -6.61E-06
20 Broy./Diag. 0.40E+00 7.3 0.00001807 -4911.6077728991 -4.19E-05
21 Broy./Diag. 0.40E+00 6.9 0.00001454 -4911.6077285520 4.43E-05
22 Broy./Diag. 0.40E+00 7.3 0.00000812 -4911.6077823710 -5.38E-05
23 Broy./Diag. 0.40E+00 7.1 0.00000502 -4911.6077639782 1.84E-05
24 Broy./Diag. 0.40E+00 7.2 0.00000344 -4911.6077525495 1.14E-05
25 Broy./Diag. 0.40E+00 7.1 0.00000461 -4911.6077565032 -3.95E-06
26 Broy./Diag. 0.40E+00 7.1 0.00000330 -4911.6077583224 -1.82E-06
27 Broy./Diag. 0.40E+00 7.3 0.00000450 -4911.6077468044 1.15E-05
28 Broy./Diag. 0.40E+00 7.0 0.00000348 -4911.6077600995 -1.33E-05
29 Broy./Diag. 0.40E+00 7.3 0.00000146 -4911.6077456621 1.44E-05
30 Broy./Diag. 0.40E+00 7.1 0.00000149 -4911.6077389886 6.67E-06
31 Broy./Diag. 0.40E+00 7.0 0.00000177 -4911.6077405302 -1.54E-06
32 Broy./Diag. 0.40E+00 7.1 0.00000123 -4911.6077361548 4.38E-06
33 Broy./Diag. 0.40E+00 7.1 0.00000180 -4911.6077312815 4.87E-06
34 Broy./Diag. 0.40E+00 7.9 0.00000147 -4911.6077354836 -4.20E-06
35 Broy./Diag. 0.40E+00 9.0 0.00000069 -4911.6077298211 5.66E-06
*** SCF run converged in 35 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008190866413
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.35639959067248
Hartree energy: 1781.68853367830934
Exchange-correlation energy: -779.32473657860464
Electronic entropic energy: -0.23758590857004
Fermi energy: 0.08724127017249
Total energy: -4911.60772982108665
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.607732730380121
MD| ***************************************************************************
MD| Step number 125
MD| Time [fs] 250.000000
MD| Conserved quantity [hartree] -0.491118806016E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 261.126799 295.338431
MD| Energy drift per atom [K] 0.273042210498E+03 0.930693166508E+02
MD| Potential energy [hartree] -0.491160773273E+04 -0.491164646505E+04
MD| Kinetic energy [hartree] 0.419672566024E+00 0.371726008872E+00
MD| Temperature [K] 1118.328749 990.562444
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 8.4 0.01265698 -4911.6049186240 -4.91E+03
2 Broy./Diag. 0.40E+00 11.4 0.02079100 -4911.6200765511 -1.52E-02
3 Broy./Diag. 0.40E+00 9.7 0.02832990 -4911.5233212272 9.68E-02
4 Broy./Diag. 0.40E+00 7.5 0.01812712 -4911.6719931176 -1.49E-01
5 Broy./Diag. 0.40E+00 7.1 0.00737536 -4911.5986114669 7.34E-02
6 Broy./Diag. 0.40E+00 7.6 0.00490462 -4911.6029229826 -4.31E-03
7 Broy./Diag. 0.40E+00 7.1 0.00162731 -4911.6065293934 -3.61E-03
8 Broy./Diag. 0.40E+00 6.9 0.00079993 -4911.6083742531 -1.84E-03
9 Broy./Diag. 0.40E+00 6.9 0.00018599 -4911.6064155072 1.96E-03
10 Broy./Diag. 0.40E+00 7.2 0.00024169 -4911.6064014113 1.41E-05
11 Broy./Diag. 0.40E+00 6.9 0.00014096 -4911.6063561233 4.53E-05
12 Broy./Diag. 0.40E+00 7.1 0.00018433 -4911.6068397637 -4.84E-04
13 Broy./Diag. 0.40E+00 7.7 0.00016664 -4911.6061661873 6.74E-04
14 Broy./Diag. 0.40E+00 6.9 0.00009310 -4911.6067060212 -5.40E-04
15 Broy./Diag. 0.40E+00 6.7 0.00005784 -4911.6069807744 -2.75E-04
16 Broy./Diag. 0.40E+00 7.3 0.00004010 -4911.6065410757 4.40E-04
17 Broy./Diag. 0.40E+00 7.1 0.00003547 -4911.6066254016 -8.43E-05
18 Broy./Diag. 0.40E+00 7.2 0.00001832 -4911.6067755997 -1.50E-04
19 Broy./Diag. 0.40E+00 7.1 0.00003358 -4911.6066400952 1.36E-04
20 Broy./Diag. 0.40E+00 7.1 0.00003020 -4911.6067547859 -1.15E-04
21 Broy./Diag. 0.40E+00 7.6 0.00000992 -4911.6067430253 1.18E-05
22 Broy./Diag. 0.40E+00 7.8 0.00000719 -4911.6066982850 4.47E-05
23 Broy./Diag. 0.40E+00 7.4 0.00000582 -4911.6067017089 -3.42E-06
24 Broy./Diag. 0.40E+00 10.9 0.00000518 -4911.6067403292 -3.86E-05
25 Broy./Diag. 0.40E+00 7.2 0.00000737 -4911.6066916249 4.87E-05
26 Broy./Diag. 0.40E+00 10.4 0.00000553 -4911.6067128661 -2.12E-05
27 Broy./Diag. 0.40E+00 8.7 0.00000346 -4911.6067035516 9.31E-06
28 Broy./Diag. 0.40E+00 7.3 0.00000259 -4911.6067005178 3.03E-06
29 Broy./Diag. 0.40E+00 7.2 0.00000226 -4911.6066934452 7.07E-06
30 Broy./Diag. 0.40E+00 7.0 0.00000150 -4911.6067020412 -8.60E-06
31 Broy./Diag. 0.40E+00 7.1 0.00000197 -4911.6066910947 1.09E-05
32 Broy./Diag. 0.40E+00 8.1 0.00000321 -4911.6066920622 -9.68E-07
33 Broy./Diag. 0.40E+00 6.9 0.00000236 -4911.6066899494 2.11E-06
34 Broy./Diag. 0.40E+00 7.5 0.00000104 -4911.6066899565 -7.07E-09
35 Broy./Diag. 0.40E+00 7.1 0.00000082 -4911.6066861671 3.79E-06
*** SCF run converged in 35 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008193295149
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.36225536187385
Hartree energy: 1781.68339300858156
Exchange-correlation energy: -779.32425205182551
Electronic entropic energy: -0.23774192113178
Fermi energy: 0.08725212967288
Total energy: -4911.60668616713156
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.606690937151143
MD| ***************************************************************************
MD| Step number 126
MD| Time [fs] 252.000000
MD| Conserved quantity [hartree] -0.491117692322E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 281.672693 295.229972
MD| Energy drift per atom [K] 0.296178821768E+03 0.946812968501E+02
MD| Potential energy [hartree] -0.491160669094E+04 -0.491164614938E+04
MD| Kinetic energy [hartree] 0.429767717880E+00 0.372186657356E+00
MD| Temperature [K] 1145.229956 991.789964
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.01348679 -4911.6040755204 -4.91E+03
2 Broy./Diag. 0.40E+00 7.0 0.02440069 -4911.6311380300 -2.71E-02
3 Broy./Diag. 0.40E+00 6.9 0.03255846 -4911.5209640350 1.10E-01
4 Broy./Diag. 0.40E+00 7.1 0.02006887 -4911.6694607843 -1.48E-01
5 Broy./Diag. 0.40E+00 7.3 0.00825116 -4911.5991520553 7.03E-02
6 Broy./Diag. 0.40E+00 7.1 0.00506750 -4911.6051909354 -6.04E-03
7 Broy./Diag. 0.40E+00 7.3 0.00144232 -4911.6059892597 -7.98E-04
8 Broy./Diag. 0.40E+00 7.3 0.00078524 -4911.6074801999 -1.49E-03
9 Broy./Diag. 0.40E+00 7.4 0.00034341 -4911.6062487920 1.23E-03
10 Broy./Diag. 0.40E+00 7.5 0.00030041 -4911.6055439875 7.05E-04
11 Broy./Diag. 0.40E+00 7.3 0.00019842 -4911.6062280263 -6.84E-04
12 Broy./Diag. 0.40E+00 7.2 0.00019000 -4911.6060027066 2.25E-04
13 Broy./Diag. 0.40E+00 7.5 0.00010940 -4911.6061003089 -9.76E-05
14 Broy./Diag. 0.40E+00 7.0 0.00009062 -4911.6057526292 3.48E-04
15 Broy./Diag. 0.40E+00 7.2 0.00008377 -4911.6063964363 -6.44E-04
16 Broy./Diag. 0.40E+00 7.3 0.00004291 -4911.6058580825 5.38E-04
17 Broy./Diag. 0.40E+00 7.3 0.00003792 -4911.6058541427 3.94E-06
18 Broy./Diag. 0.40E+00 6.7 0.00002353 -4911.6059225560 -6.84E-05
19 Broy./Diag. 0.40E+00 7.2 0.00002149 -4911.6058737703 4.88E-05
20 Broy./Diag. 0.40E+00 6.8 0.00002162 -4911.6058130325 6.07E-05
21 Broy./Diag. 0.40E+00 7.1 0.00001786 -4911.6059456159 -1.33E-04
22 Broy./Diag. 0.40E+00 7.3 0.00000908 -4911.6058283124 1.17E-04
23 Broy./Diag. 0.40E+00 7.3 0.00000584 -4911.6058179017 1.04E-05
24 Broy./Diag. 0.40E+00 7.2 0.00000653 -4911.6058503987 -3.25E-05
25 Broy./Diag. 0.40E+00 7.1 0.00000447 -4911.6058222915 2.81E-05
26 Broy./Diag. 0.40E+00 7.5 0.00000498 -4911.6058161360 6.16E-06
27 Broy./Diag. 0.40E+00 7.2 0.00000366 -4911.6058484950 -3.24E-05
28 Broy./Diag. 0.40E+00 6.9 0.00000321 -4911.6058196048 2.89E-05
29 Broy./Diag. 0.40E+00 6.7 0.00000221 -4911.6058188540 7.51E-07
30 Broy./Diag. 0.40E+00 7.5 0.00000185 -4911.6058336692 -1.48E-05
31 Broy./Diag. 0.40E+00 7.0 0.00000147 -4911.6058245944 9.07E-06
32 Broy./Diag. 0.40E+00 7.1 0.00000190 -4911.6058226144 1.98E-06
33 Broy./Diag. 0.40E+00 7.1 0.00000220 -4911.6058332362 -1.06E-05
34 Broy./Diag. 0.40E+00 7.3 0.00000169 -4911.6058169140 1.63E-05
35 Broy./Diag. 0.40E+00 7.1 0.00000089 -4911.6058206370 -3.72E-06
*** SCF run converged in 35 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008195915312
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.37142731806443
Hartree energy: 1781.67628017100947
Exchange-correlation energy: -779.32533554654242
Electronic entropic energy: -0.23785205072912
Fermi energy: 0.08727098492186
Total energy: -4911.60582063700531
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.605827237320227
MD| ***************************************************************************
MD| Step number 127
MD| Time [fs] 254.000000
MD| Conserved quantity [hartree] -0.491119555518E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 259.120369 294.945645
MD| Energy drift per atom [K] 0.257471575151E+03 0.959631100651E+02
MD| Potential energy [hartree] -0.491160582724E+04 -0.491164583189E+04
MD| Kinetic energy [hartree] 0.410272055272E+00 0.372486542379E+00
MD| Temperature [K] 1093.278597 992.589087
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.01527016 -4911.6034385644 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.02236672 -4911.6438125193 -4.04E-02
3 Broy./Diag. 0.40E+00 7.2 0.02873111 -4911.5210058368 1.23E-01
4 Broy./Diag. 0.40E+00 7.4 0.01765127 -4911.6654190327 -1.44E-01
5 Broy./Diag. 0.40E+00 7.5 0.00847313 -4911.6008422841 6.46E-02
6 Broy./Diag. 0.40E+00 7.3 0.00554144 -4911.6067260870 -5.88E-03
7 Broy./Diag. 0.40E+00 7.0 0.00196666 -4911.6060003328 7.26E-04
8 Broy./Diag. 0.40E+00 7.5 0.00094286 -4911.6080444227 -2.04E-03
9 Broy./Diag. 0.40E+00 7.0 0.00041974 -4911.6060371418 2.01E-03
10 Broy./Diag. 0.40E+00 7.3 0.00037323 -4911.6064055716 -3.68E-04
11 Broy./Diag. 0.40E+00 7.2 0.00017096 -4911.6059199102 4.86E-04
12 Broy./Diag. 0.40E+00 7.3 0.00018591 -4911.6056070309 3.13E-04
13 Broy./Diag. 0.40E+00 7.6 0.00012523 -4911.6060037305 -3.97E-04
14 Broy./Diag. 0.40E+00 6.8 0.00009683 -4911.6053745079 6.29E-04
15 Broy./Diag. 0.40E+00 6.9 0.00006965 -4911.6057794294 -4.05E-04
16 Broy./Diag. 0.40E+00 7.1 0.00004932 -4911.6055782386 2.01E-04
17 Broy./Diag. 0.40E+00 7.1 0.00003398 -4911.6052059407 3.72E-04
18 Broy./Diag. 0.40E+00 7.3 0.00002997 -4911.6052939758 -8.80E-05
19 Broy./Diag. 0.40E+00 6.9 0.00001995 -4911.6052905802 3.40E-06
20 Broy./Diag. 0.40E+00 6.9 0.00001902 -4911.6051452388 1.45E-04
21 Broy./Diag. 0.40E+00 7.0 0.00001839 -4911.6052340954 -8.89E-05
22 Broy./Diag. 0.40E+00 7.3 0.00001098 -4911.6051658902 6.82E-05
23 Broy./Diag. 0.40E+00 7.1 0.00000634 -4911.6051280757 3.78E-05
24 Broy./Diag. 0.40E+00 6.9 0.00000685 -4911.6051469066 -1.88E-05
25 Broy./Diag. 0.40E+00 7.1 0.00000526 -4911.6051572385 -1.03E-05
26 Broy./Diag. 0.40E+00 7.3 0.00000431 -4911.6051197364 3.75E-05
27 Broy./Diag. 0.40E+00 7.1 0.00000344 -4911.6051446618 -2.49E-05
28 Broy./Diag. 0.40E+00 7.3 0.00000420 -4911.6051321357 1.25E-05
29 Broy./Diag. 0.40E+00 6.7 0.00000259 -4911.6051264735 5.66E-06
30 Broy./Diag. 0.40E+00 7.3 0.00000183 -4911.6051375544 -1.11E-05
31 Broy./Diag. 0.40E+00 7.4 0.00000160 -4911.6051424072 -4.85E-06
32 Broy./Diag. 0.40E+00 7.0 0.00000165 -4911.6051327485 9.66E-06
33 Broy./Diag. 0.40E+00 6.8 0.00000204 -4911.6051454196 -1.27E-05
34 Broy./Diag. 0.40E+00 7.1 0.00000181 -4911.6051404977 4.92E-06
35 Broy./Diag. 0.40E+00 7.8 0.00000113 -4911.6051418851 -1.39E-06
36 Broy./Diag. 0.40E+00 7.1 0.00000083 -4911.6051463702 -4.49E-06
*** SCF run converged in 36 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008198798598
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.38324635416348
Hartree energy: 1781.66765840529160
Exchange-correlation energy: -779.32780015830576
Electronic entropic energy: -0.23791045673116
Fermi energy: 0.08729579974578
Total energy: -4911.60514637016331
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.605150188889638
MD| ***************************************************************************
MD| Step number 128
MD| Time [fs] 256.000000
MD| Conserved quantity [hartree] -0.491119141915E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 266.403724 294.722661
MD| Energy drift per atom [K] 0.266064032790E+03 0.972920235239E+02
MD| Potential energy [hartree] -0.491160515019E+04 -0.491164551406E+04
MD| Kinetic energy [hartree] 0.413731037298E+00 0.372808764996E+00
MD| Temperature [K] 1102.495972 993.447734
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.0 0.01756642 -4911.6033972313 -4.91E+03
2 Broy./Diag. 0.40E+00 7.5 0.01808222 -4911.6363768836 -3.30E-02
3 Broy./Diag. 0.40E+00 7.3 0.02496505 -4911.5691432592 6.72E-02
4 Broy./Diag. 0.40E+00 6.9 0.01688975 -4911.6393051655 -7.02E-02
5 Broy./Diag. 0.40E+00 7.3 0.00862082 -4911.6007304149 3.86E-02
6 Broy./Diag. 0.40E+00 8.5 0.00564792 -4911.6150381766 -1.43E-02
7 Broy./Diag. 0.40E+00 7.5 0.00254689 -4911.6037938221 1.12E-02
8 Broy./Diag. 0.40E+00 7.0 0.00113912 -4911.6095835826 -5.79E-03
9 Broy./Diag. 0.40E+00 7.5 0.00040004 -4911.6069944484 2.59E-03
10 Broy./Diag. 0.40E+00 6.9 0.00037226 -4911.6058580047 1.14E-03
11 Broy./Diag. 0.40E+00 7.3 0.00018712 -4911.6064813244 -6.23E-04
12 Broy./Diag. 0.40E+00 7.3 0.00020358 -4911.6065463327 -6.50E-05
13 Broy./Diag. 0.40E+00 7.5 0.00015942 -4911.6062091204 3.37E-04
14 Broy./Diag. 0.40E+00 6.9 0.00011243 -4911.6054732249 7.36E-04
15 Broy./Diag. 0.40E+00 6.9 0.00005442 -4911.6059869627 -5.14E-04
16 Broy./Diag. 0.40E+00 7.3 0.00005953 -4911.6057847414 2.02E-04
17 Broy./Diag. 0.40E+00 7.3 0.00003432 -4911.6053344850 4.50E-04
18 Broy./Diag. 0.40E+00 7.1 0.00004028 -4911.6053946643 -6.02E-05
19 Broy./Diag. 0.40E+00 6.9 0.00003058 -4911.6052989738 9.57E-05
20 Broy./Diag. 0.40E+00 7.3 0.00003250 -4911.6051939073 1.05E-04
21 Broy./Diag. 0.40E+00 6.9 0.00002101 -4911.6051475464 4.64E-05
22 Broy./Diag. 0.40E+00 7.0 0.00001362 -4911.6052325825 -8.50E-05
23 Broy./Diag. 0.40E+00 7.9 0.00000784 -4911.6051093571 1.23E-04
24 Broy./Diag. 0.40E+00 7.5 0.00000612 -4911.6051203691 -1.10E-05
25 Broy./Diag. 0.40E+00 7.3 0.00000552 -4911.6051423196 -2.20E-05
26 Broy./Diag. 0.40E+00 6.9 0.00000360 -4911.6051122739 3.00E-05
27 Broy./Diag. 0.40E+00 7.3 0.00000313 -4911.6051091619 3.11E-06
28 Broy./Diag. 0.40E+00 7.1 0.00000360 -4911.6051283171 -1.92E-05
29 Broy./Diag. 0.40E+00 8.0 0.00000305 -4911.6051079783 2.03E-05
30 Broy./Diag. 0.40E+00 7.3 0.00000191 -4911.6051147902 -6.81E-06
31 Broy./Diag. 0.40E+00 7.3 0.00000115 -4911.6051257225 -1.09E-05
32 Broy./Diag. 0.40E+00 7.1 0.00000119 -4911.6051232167 2.51E-06
33 Broy./Diag. 0.40E+00 7.0 0.00000152 -4911.6051257280 -2.51E-06
34 Broy./Diag. 0.40E+00 6.9 0.00000149 -4911.6051403199 -1.46E-05
35 Broy./Diag. 0.40E+00 7.2 0.00000101 -4911.6051327258 7.59E-06
36 Broy./Diag. 0.40E+00 7.1 0.00000083 -4911.6051395347 -6.81E-06
*** SCF run converged in 36 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008202043778
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.39678173190623
Hartree energy: 1781.65791839597364
Exchange-correlation energy: -779.33160848767011
Electronic entropic energy: -0.23789068688153
Fermi energy: 0.08733035824261
Total energy: -4911.60513953473856
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.605145142420952
MD| ***************************************************************************
MD| Step number 129
MD| Time [fs] 258.000000
MD| Conserved quantity [hartree] -0.491119306844E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 269.280659 294.525436
MD| Energy drift per atom [K] 0.262637687237E+03 0.985737728550E+02
MD| Potential energy [hartree] -0.491160514514E+04 -0.491164520112E+04
MD| Kinetic energy [hartree] 0.412076699071E+00 0.373113167586E+00
MD| Temperature [K] 1098.087549 994.258896
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.01962079 -4911.6035963551 -4.91E+03
2 Broy./Diag. 0.40E+00 7.0 0.02774706 -4911.6338649780 -3.03E-02
3 Broy./Diag. 0.40E+00 7.1 0.03665854 -4911.5880552229 4.58E-02
4 Broy./Diag. 0.40E+00 7.1 0.02389589 -4911.6310213853 -4.30E-02
5 Broy./Diag. 0.40E+00 7.1 0.01055242 -4911.5958078163 3.52E-02
6 Broy./Diag. 0.40E+00 7.3 0.00461874 -4911.6202423127 -2.44E-02
7 Broy./Diag. 0.40E+00 7.1 0.00246236 -4911.6037191341 1.65E-02
8 Broy./Diag. 0.40E+00 7.1 0.00165762 -4911.6115697173 -7.85E-03
9 Broy./Diag. 0.40E+00 7.1 0.00046068 -4911.6079702730 3.60E-03
10 Broy./Diag. 0.40E+00 7.5 0.00034961 -4911.6059928350 1.98E-03
11 Broy./Diag. 0.40E+00 7.1 0.00028809 -4911.6070161313 -1.02E-03
12 Broy./Diag. 0.40E+00 7.1 0.00025026 -4911.6071371277 -1.21E-04
13 Broy./Diag. 0.40E+00 7.3 0.00015056 -4911.6069114531 2.26E-04
14 Broy./Diag. 0.40E+00 7.1 0.00009594 -4911.6059458946 9.66E-04
15 Broy./Diag. 0.40E+00 7.2 0.00010766 -4911.6064635926 -5.18E-04
16 Broy./Diag. 0.40E+00 6.9 0.00009203 -4911.6063219112 1.42E-04
17 Broy./Diag. 0.40E+00 7.0 0.00006415 -4911.6057575308 5.64E-04
18 Broy./Diag. 0.40E+00 7.0 0.00008874 -4911.6057483421 9.19E-06
19 Broy./Diag. 0.40E+00 7.4 0.00008217 -4911.6057978036 -4.95E-05
20 Broy./Diag. 0.40E+00 7.1 0.00004770 -4911.6059219730 -1.24E-04
21 Broy./Diag. 0.40E+00 7.1 0.00004082 -4911.6054825773 4.39E-04
22 Broy./Diag. 0.40E+00 7.0 0.00003584 -4911.6055718436 -8.93E-05
23 Broy./Diag. 0.40E+00 7.3 0.00002592 -4911.6056852355 -1.13E-04
24 Broy./Diag. 0.40E+00 6.9 0.00002830 -4911.6056135587 7.17E-05
25 Broy./Diag. 0.40E+00 7.3 0.00002301 -4911.6055524700 6.11E-05
26 Broy./Diag. 0.40E+00 7.1 0.00001599 -4911.6055151022 3.74E-05
27 Broy./Diag. 0.40E+00 7.0 0.00001526 -4911.6056506104 -1.36E-04
28 Broy./Diag. 0.40E+00 7.3 0.00001144 -4911.6055694203 8.12E-05
29 Broy./Diag. 0.40E+00 6.7 0.00000985 -4911.6055195499 4.99E-05
30 Broy./Diag. 0.40E+00 7.3 0.00001210 -4911.6055451153 -2.56E-05
31 Broy./Diag. 0.40E+00 7.2 0.00001168 -4911.6055627956 -1.77E-05
32 Broy./Diag. 0.40E+00 6.8 0.00000723 -4911.6055623542 4.41E-07
33 Broy./Diag. 0.40E+00 7.6 0.00000699 -4911.6054964123 6.59E-05
34 Broy./Diag. 0.40E+00 7.4 0.00000564 -4911.6055345450 -3.81E-05
35 Broy./Diag. 0.40E+00 7.5 0.00000423 -4911.6055469850 -1.24E-05
36 Broy./Diag. 0.40E+00 7.3 0.00000496 -4911.6055240396 2.29E-05
37 Broy./Diag. 0.40E+00 7.3 0.00000537 -4911.6055113515 1.27E-05
38 Broy./Diag. 0.40E+00 7.3 0.00000384 -4911.6055123791 -1.03E-06
39 Broy./Diag. 0.40E+00 6.9 0.00000380 -4911.6055376431 -2.53E-05
40 Broy./Diag. 0.40E+00 7.3 0.00000310 -4911.6055100543 2.76E-05
41 Broy./Diag. 0.40E+00 7.3 0.00000216 -4911.6055026078 7.45E-06
42 Broy./Diag. 0.40E+00 6.9 0.00000256 -4911.6055125098 -9.90E-06
43 Broy./Diag. 0.40E+00 7.1 0.00000301 -4911.6055154934 -2.98E-06
44 Broy./Diag. 0.40E+00 7.9 0.00000199 -4911.6055123319 3.16E-06
45 Broy./Diag. 0.40E+00 7.1 0.00000173 -4911.6054983131 1.40E-05
46 Broy./Diag. 0.40E+00 7.1 0.00000167 -4911.6055099536 -1.16E-05
47 Broy./Diag. 0.40E+00 7.2 0.00000112 -4911.6055116097 -1.66E-06
48 Broy./Diag. 0.40E+00 6.9 0.00000118 -4911.6055036473 7.96E-06
49 Broy./Diag. 0.40E+00 7.3 0.00000149 -4911.6055013274 2.32E-06
50 Broy./Diag. 0.40E+00 6.9 0.00000119 -4911.6055025938 -1.27E-06
51 Broy./Diag. 0.40E+00 7.2 0.00000094 -4911.6055092690 -6.68E-06
*** SCF run converged in 51 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008205745818
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.41133713607178
Hartree energy: 1781.64738169893849
Exchange-correlation energy: -779.33608085228127
Electronic entropic energy: -0.23780676440329
Fermi energy: 0.08737039893460
Total energy: -4911.60550926896485
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.605498491040635
MD| ***************************************************************************
MD| Step number 130
MD| Time [fs] 260.000000
MD| Conserved quantity [hartree] -0.491120020716E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 373.444878 295.132509
MD| Energy drift per atom [K] 0.247807250648E+03 0.997217226842E+02
MD| Potential energy [hartree] -0.491160549849E+04 -0.491164489572E+04
MD| Kinetic energy [hartree] 0.405291329062E+00 0.373360691905E+00
MD| Temperature [K] 1080.006133 994.918490
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.6 0.01942734 -4911.6036964630 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.03282586 -4911.6322566059 -2.86E-02
3 Broy./Diag. 0.40E+00 7.3 0.03996674 -4911.6035051141 2.88E-02
4 Broy./Diag. 0.40E+00 7.6 0.02436409 -4911.6205760933 -1.71E-02
5 Broy./Diag. 0.40E+00 7.3 0.01149542 -4911.5968590800 2.37E-02
6 Broy./Diag. 0.40E+00 7.7 0.00538985 -4911.6236021642 -2.67E-02
7 Broy./Diag. 0.40E+00 7.5 0.00262828 -4911.6026908692 2.09E-02
8 Broy./Diag. 0.40E+00 7.1 0.00182449 -4911.6134944464 -1.08E-02
9 Broy./Diag. 0.40E+00 7.3 0.00065434 -4911.6088337935 4.66E-03
10 Broy./Diag. 0.40E+00 7.0 0.00046699 -4911.6066498692 2.18E-03
11 Broy./Diag. 0.40E+00 6.7 0.00034944 -4911.6072749390 -6.25E-04
12 Broy./Diag. 0.40E+00 7.5 0.00027994 -4911.6076242094 -3.49E-04
13 Broy./Diag. 0.40E+00 7.4 0.00017196 -4911.6077029835 -7.88E-05
14 Broy./Diag. 0.40E+00 7.1 0.00010925 -4911.6063992227 1.30E-03
15 Broy./Diag. 0.40E+00 7.3 0.00013152 -4911.6068542541 -4.55E-04
16 Broy./Diag. 0.40E+00 6.9 0.00011815 -4911.6067232731 1.31E-04
17 Broy./Diag. 0.40E+00 7.7 0.00009304 -4911.6062236108 5.00E-04
18 Broy./Diag. 0.40E+00 6.9 0.00010099 -4911.6060413131 1.82E-04
19 Broy./Diag. 0.40E+00 7.2 0.00008985 -4911.6060902313 -4.89E-05
20 Broy./Diag. 0.40E+00 6.9 0.00005468 -4911.6064019459 -3.12E-04
21 Broy./Diag. 0.40E+00 6.9 0.00004821 -4911.6058562962 5.46E-04
22 Broy./Diag. 0.40E+00 6.9 0.00004497 -4911.6058902177 -3.39E-05
23 Broy./Diag. 0.40E+00 7.4 0.00002983 -4911.6059662676 -7.60E-05
24 Broy./Diag. 0.40E+00 7.4 0.00003371 -4911.6059673899 -1.12E-06
25 Broy./Diag. 0.40E+00 6.9 0.00002214 -4911.6059142802 5.31E-05
26 Broy./Diag. 0.40E+00 7.1 0.00001660 -4911.6058232749 9.10E-05
27 Broy./Diag. 0.40E+00 7.1 0.00001776 -4911.6059808783 -1.58E-04
28 Broy./Diag. 0.40E+00 7.1 0.00001590 -4911.6059106903 7.02E-05
29 Broy./Diag. 0.40E+00 7.0 0.00001276 -4911.6058465845 6.41E-05
30 Broy./Diag. 0.40E+00 7.8 0.00001599 -4911.6058369978 9.59E-06
31 Broy./Diag. 0.40E+00 6.9 0.00001305 -4911.6058614452 -2.44E-05
32 Broy./Diag. 0.40E+00 7.5 0.00000730 -4911.6058887622 -2.73E-05
33 Broy./Diag. 0.40E+00 6.8 0.00000682 -4911.6058067905 8.20E-05
34 Broy./Diag. 0.40E+00 7.0 0.00000660 -4911.6058325066 -2.57E-05
35 Broy./Diag. 0.40E+00 7.7 0.00000520 -4911.6058503829 -1.79E-05
36 Broy./Diag. 0.40E+00 7.3 0.00000618 -4911.6058407397 9.64E-06
37 Broy./Diag. 0.40E+00 7.4 0.00000607 -4911.6058197337 2.10E-05
38 Broy./Diag. 0.40E+00 7.5 0.00000420 -4911.6058091624 1.06E-05
39 Broy./Diag. 0.40E+00 7.5 0.00000419 -4911.6058450466 -3.59E-05
40 Broy./Diag. 0.40E+00 6.8 0.00000402 -4911.6058180009 2.70E-05
41 Broy./Diag. 0.40E+00 7.3 0.00000302 -4911.6058051980 1.28E-05
42 Broy./Diag. 0.40E+00 7.2 0.00000302 -4911.6058078749 -2.68E-06
43 Broy./Diag. 0.40E+00 6.7 0.00000323 -4911.6058150649 -7.19E-06
44 Broy./Diag. 0.40E+00 7.1 0.00000192 -4911.6058197157 -4.65E-06
45 Broy./Diag. 0.40E+00 7.3 0.00000167 -4911.6058001780 1.95E-05
46 Broy./Diag. 0.40E+00 7.3 0.00000191 -4911.6058098555 -9.68E-06
47 Broy./Diag. 0.40E+00 9.0 0.00000158 -4911.6058130606 -3.21E-06
48 Broy./Diag. 0.40E+00 6.9 0.00000151 -4911.6058078337 5.23E-06
49 Broy./Diag. 0.40E+00 11.4 0.00000163 -4911.6058023860 5.45E-06
50 Broy./Diag. 0.40E+00 9.7 0.00000119 -4911.6058004745 1.91E-06
51 Broy./Diag. 0.40E+00 11.6 0.00000095 -4911.6058103973 -9.92E-06
*** SCF run converged in 51 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008209786512
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.43031588593249
Hartree energy: 1781.63391206170127
Exchange-correlation energy: -779.34201348738827
Electronic entropic energy: -0.23768441405555
Fermi energy: 0.08741816157424
Total energy: -4911.60581039732187
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.605798434391545
MD| ***************************************************************************
MD| Step number 131
MD| Time [fs] 262.000000
MD| Conserved quantity [hartree] -0.491120271205E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 389.532821 295.853122
MD| Energy drift per atom [K] 0.242603438677E+03 0.100812422806E+03
MD| Potential energy [hartree] -0.491160579843E+04 -0.491164459727E+04
MD| Kinetic energy [hartree] 0.403086386651E+00 0.373587605605E+00
MD| Temperature [K] 1074.130479 995.523161
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.0 0.01965574 -4911.6035970609 -4.91E+03
2 Broy./Diag. 0.40E+00 7.0 0.02952710 -4911.6510202857 -4.74E-02
3 Broy./Diag. 0.40E+00 7.3 0.03707109 -4911.5812252837 6.98E-02
4 Broy./Diag. 0.40E+00 7.3 0.02224319 -4911.6257788919 -4.46E-02
5 Broy./Diag. 0.40E+00 7.3 0.01108891 -4911.6049418287 2.08E-02
6 Broy./Diag. 0.40E+00 7.3 0.00618286 -4911.6193422806 -1.44E-02
7 Broy./Diag. 0.40E+00 7.1 0.00308083 -4911.6026742074 1.67E-02
8 Broy./Diag. 0.40E+00 7.4 0.00175122 -4911.6146551881 -1.20E-02
9 Broy./Diag. 0.40E+00 7.3 0.00081230 -4911.6089478013 5.71E-03
10 Broy./Diag. 0.40E+00 7.6 0.00059617 -4911.6071473546 1.80E-03
11 Broy./Diag. 0.40E+00 7.1 0.00035662 -4911.6074045803 -2.57E-04
12 Broy./Diag. 0.40E+00 7.0 0.00032336 -4911.6078353602 -4.31E-04
13 Broy./Diag. 0.40E+00 7.4 0.00021097 -4911.6079389499 -1.04E-04
14 Broy./Diag. 0.40E+00 6.8 0.00013350 -4911.6066076189 1.33E-03
15 Broy./Diag. 0.40E+00 7.1 0.00013963 -4911.6069758802 -3.68E-04
16 Broy./Diag. 0.40E+00 7.0 0.00014231 -4911.6067391385 2.37E-04
17 Broy./Diag. 0.40E+00 7.1 0.00010404 -4911.6063369180 4.02E-04
18 Broy./Diag. 0.40E+00 7.6 0.00009893 -4911.6060815271 2.55E-04
19 Broy./Diag. 0.40E+00 7.3 0.00009662 -4911.6061234457 -4.19E-05
20 Broy./Diag. 0.40E+00 10.2 0.00006307 -4911.6063924867 -2.69E-04
21 Broy./Diag. 0.40E+00 7.5 0.00004393 -4911.6058974581 4.95E-04
22 Broy./Diag. 0.40E+00 10.1 0.00004789 -4911.6059297231 -3.23E-05
23 Broy./Diag. 0.40E+00 8.6 0.00003456 -4911.6059564146 -2.67E-05
24 Broy./Diag. 0.40E+00 7.0 0.00003210 -4911.6059894692 -3.31E-05
25 Broy./Diag. 0.40E+00 7.6 0.00002345 -4911.6059342313 5.52E-05
26 Broy./Diag. 0.40E+00 7.3 0.00001818 -4911.6058450270 8.92E-05
27 Broy./Diag. 0.40E+00 6.7 0.00001351 -4911.6059877748 -1.43E-04
28 Broy./Diag. 0.40E+00 8.0 0.00001508 -4911.6059259167 6.19E-05
29 Broy./Diag. 0.40E+00 7.1 0.00001325 -4911.6058825456 4.34E-05
30 Broy./Diag. 0.40E+00 7.3 0.00001205 -4911.6058587746 2.38E-05
31 Broy./Diag. 0.40E+00 6.9 0.00001121 -4911.6058838247 -2.51E-05
32 Broy./Diag. 0.40E+00 7.1 0.00000713 -4911.6059091436 -2.53E-05
33 Broy./Diag. 0.40E+00 6.9 0.00000468 -4911.6058419419 6.72E-05
34 Broy./Diag. 0.40E+00 7.0 0.00000609 -4911.6058619296 -2.00E-05
35 Broy./Diag. 0.40E+00 7.1 0.00000582 -4911.6058739772 -1.20E-05
36 Broy./Diag. 0.40E+00 7.7 0.00000502 -4911.6058721597 1.82E-06
37 Broy./Diag. 0.40E+00 7.8 0.00000545 -4911.6058496697 2.25E-05
38 Broy./Diag. 0.40E+00 7.6 0.00000410 -4911.6058390601 1.06E-05
39 Broy./Diag. 0.40E+00 6.9 0.00000276 -4911.6058688402 -2.98E-05
40 Broy./Diag. 0.40E+00 7.4 0.00000319 -4911.6058489480 1.99E-05
41 Broy./Diag. 0.40E+00 7.2 0.00000289 -4911.6058396607 9.29E-06
42 Broy./Diag. 0.40E+00 7.1 0.00000212 -4911.6058382529 1.41E-06
43 Broy./Diag. 0.40E+00 7.3 0.00000280 -4911.6058462121 -7.96E-06
44 Broy./Diag. 0.40E+00 7.1 0.00000190 -4911.6058505402 -4.33E-06
45 Broy./Diag. 0.40E+00 7.2 0.00000123 -4911.6058328987 1.76E-05
46 Broy./Diag. 0.40E+00 6.9 0.00000165 -4911.6058410523 -8.15E-06
47 Broy./Diag. 0.40E+00 6.9 0.00000162 -4911.6058428311 -1.78E-06
48 Broy./Diag. 0.40E+00 7.3 0.00000109 -4911.6058402789 2.55E-06
49 Broy./Diag. 0.40E+00 6.7 0.00000128 -4911.6058342902 5.99E-06
50 Broy./Diag. 0.40E+00 7.2 0.00000104 -4911.6058327853 1.50E-06
51 Broy./Diag. 0.40E+00 6.8 0.00000061 -4911.6058408317 -8.05E-06
*** SCF run converged in 51 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008214194737
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.45568181770932
Hartree energy: 1781.61634897826843
Exchange-correlation energy: -779.34997607069647
Electronic entropic energy: -0.23755516571464
Fermi energy: 0.08747660467394
Total energy: -4911.60584083165486
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.605830951602911
MD| ***************************************************************************
MD| Step number 132
MD| Time [fs] 264.000000
MD| Conserved quantity [hartree] -0.491119490963E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 383.640338 296.518177
MD| Energy drift per atom [K] 0.258812688149E+03 0.102009394513E+03
MD| Potential energy [hartree] -0.491160583095E+04 -0.491164430358E+04
MD| Kinetic energy [hartree] 0.410921322252E+00 0.373870436792E+00
MD| Temperature [K] 1095.008741 996.276840
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.02144307 -4911.6034400194 -4.91E+03
2 Broy./Diag. 0.40E+00 6.9 0.03804972 -4911.6821354755 -7.87E-02
3 Broy./Diag. 0.40E+00 6.9 0.04751301 -4911.5344120482 1.48E-01
4 Broy./Diag. 0.40E+00 7.1 0.02763092 -4911.6462951142 -1.12E-01
5 Broy./Diag. 0.40E+00 7.5 0.01149885 -4911.6098047833 3.65E-02
6 Broy./Diag. 0.40E+00 7.1 0.00509099 -4911.6129077259 -3.10E-03
7 Broy./Diag. 0.40E+00 6.9 0.00248336 -4911.6025986202 1.03E-02
8 Broy./Diag. 0.40E+00 7.2 0.00169496 -4911.6166514746 -1.41E-02
9 Broy./Diag. 0.40E+00 7.1 0.00091633 -4911.6085632062 8.09E-03
10 Broy./Diag. 0.40E+00 7.2 0.00064206 -4911.6067529996 1.81E-03
11 Broy./Diag. 0.40E+00 7.1 0.00042870 -4911.6076180239 -8.65E-04
12 Broy./Diag. 0.40E+00 6.9 0.00034059 -4911.6077339313 -1.16E-04
13 Broy./Diag. 0.40E+00 7.3 0.00018356 -4911.6076868652 4.71E-05
14 Broy./Diag. 0.40E+00 7.1 0.00011393 -4911.6066451801 1.04E-03
15 Broy./Diag. 0.40E+00 7.1 0.00014571 -4911.6071110708 -4.66E-04
16 Broy./Diag. 0.40E+00 7.0 0.00015013 -4911.6065854837 5.26E-04
17 Broy./Diag. 0.40E+00 7.0 0.00010221 -4911.6062010946 3.84E-04
18 Broy./Diag. 0.40E+00 7.1 0.00010651 -4911.6061217300 7.94E-05
19 Broy./Diag. 0.40E+00 6.8 0.00008638 -4911.6061309050 -9.18E-06
20 Broy./Diag. 0.40E+00 7.7 0.00004863 -4911.6062382151 -1.07E-04
21 Broy./Diag. 0.40E+00 7.1 0.00003850 -4911.6058416007 3.97E-04
22 Broy./Diag. 0.40E+00 7.4 0.00004846 -4911.6059624048 -1.21E-04
23 Broy./Diag. 0.40E+00 6.9 0.00003379 -4911.6059535274 8.88E-06
24 Broy./Diag. 0.40E+00 7.1 0.00003314 -4911.6059278978 2.56E-05
25 Broy./Diag. 0.40E+00 7.0 0.00002540 -4911.6058852904 4.26E-05
26 Broy./Diag. 0.40E+00 6.8 0.00001464 -4911.6058364104 4.89E-05
27 Broy./Diag. 0.40E+00 6.7 0.00001044 -4911.6059586253 -1.22E-04
28 Broy./Diag. 0.40E+00 6.8 0.00001349 -4911.6058759637 8.27E-05
29 Broy./Diag. 0.40E+00 7.4 0.00001210 -4911.6058633807 1.26E-05
30 Broy./Diag. 0.40E+00 7.2 0.00000980 -4911.6058606606 2.72E-06
31 Broy./Diag. 0.40E+00 7.3 0.00000984 -4911.6058735629 -1.29E-05
32 Broy./Diag. 0.40E+00 7.3 0.00000575 -4911.6058831015 -9.54E-06
33 Broy./Diag. 0.40E+00 7.2 0.00000357 -4911.6058328562 5.02E-05
34 Broy./Diag. 0.40E+00 7.5 0.00000531 -4911.6058622203 -2.94E-05
35 Broy./Diag. 0.40E+00 7.3 0.00000522 -4911.6058616404 5.80E-07
36 Broy./Diag. 0.40E+00 7.1 0.00000392 -4911.6058558065 5.83E-06
37 Broy./Diag. 0.40E+00 7.1 0.00000435 -4911.6058438925 1.19E-05
38 Broy./Diag. 0.40E+00 7.2 0.00000294 -4911.6058401704 3.72E-06
39 Broy./Diag. 0.40E+00 7.1 0.00000172 -4911.6058592417 -1.91E-05
40 Broy./Diag. 0.40E+00 6.8 0.00000226 -4911.6058400202 1.92E-05
41 Broy./Diag. 0.40E+00 6.7 0.00000233 -4911.6058389143 1.11E-06
42 Broy./Diag. 0.40E+00 7.7 0.00000164 -4911.6058396837 -7.69E-07
43 Broy./Diag. 0.40E+00 7.7 0.00000229 -4911.6058433469 -3.66E-06
44 Broy./Diag. 0.40E+00 7.3 0.00000151 -4911.6058436102 -2.63E-07
45 Broy./Diag. 0.40E+00 7.0 0.00000086 -4911.6058327651 1.08E-05
*** SCF run converged in 45 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008217946829
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.47752899270199
Hartree energy: 1781.60115377417105
Exchange-correlation energy: -779.35679285694130
Electronic entropic energy: -0.23738239366071
Fermi energy: 0.08753330287583
Total energy: -4911.60583276512170
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.605831526533620
MD| ***************************************************************************
MD| Step number 133
MD| Time [fs] 266.000000
MD| Conserved quantity [hartree] -0.491120162955E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 329.682863 296.767535
MD| Energy drift per atom [K] 0.244852299839E+03 0.103083401320E+03
MD| Potential energy [hartree] -0.491160583153E+04 -0.491164401432E+04
MD| Kinetic energy [hartree] 0.404201981454E+00 0.374098493518E+00
MD| Temperature [K] 1077.103277 996.884558
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.02351748 -4911.6029892895 -4.91E+03
2 Broy./Diag. 0.40E+00 7.3 0.03975268 -4911.6623914041 -5.94E-02
3 Broy./Diag. 0.40E+00 7.1 0.04879913 -4911.5686069694 9.38E-02
4 Broy./Diag. 0.40E+00 7.1 0.02949469 -4911.6329524000 -6.43E-02
5 Broy./Diag. 0.40E+00 7.9 0.01366988 -4911.6040809783 2.89E-02
6 Broy./Diag. 0.40E+00 7.5 0.00523192 -4911.6192802986 -1.52E-02
7 Broy./Diag. 0.40E+00 7.1 0.00217915 -4911.6025772690 1.67E-02
8 Broy./Diag. 0.40E+00 7.3 0.00125919 -4911.6155615713 -1.30E-02
9 Broy./Diag. 0.40E+00 7.3 0.00051180 -4911.6083451931 7.22E-03
10 Broy./Diag. 0.40E+00 6.9 0.00033873 -4911.6056521137 2.69E-03
11 Broy./Diag. 0.40E+00 6.9 0.00021390 -4911.6076267645 -1.97E-03
12 Broy./Diag. 0.40E+00 7.1 0.00019082 -4911.6076540450 -2.73E-05
13 Broy./Diag. 0.40E+00 7.5 0.00015192 -4911.6065105875 1.14E-03
14 Broy./Diag. 0.40E+00 8.1 0.00011883 -4911.6063968854 1.14E-04
15 Broy./Diag. 0.40E+00 7.4 0.00009167 -4911.6065400425 -1.43E-04
16 Broy./Diag. 0.40E+00 7.1 0.00007524 -4911.6056404527 9.00E-04
17 Broy./Diag. 0.40E+00 7.2 0.00004415 -4911.6059765897 -3.36E-04
18 Broy./Diag. 0.40E+00 6.9 0.00003880 -4911.6056931589 2.83E-04
19 Broy./Diag. 0.40E+00 7.4 0.00002945 -4911.6055668265 1.26E-04
20 Broy./Diag. 0.40E+00 7.1 0.00002377 -4911.6055626414 4.19E-06
21 Broy./Diag. 0.40E+00 6.9 0.00001670 -4911.6055756488 -1.30E-05
22 Broy./Diag. 0.40E+00 6.8 0.00001196 -4911.6054506232 1.25E-04
23 Broy./Diag. 0.40E+00 6.8 0.00000676 -4911.6055056578 -5.50E-05
24 Broy./Diag. 0.40E+00 7.3 0.00000875 -4911.6054815080 2.41E-05
25 Broy./Diag. 0.40E+00 7.1 0.00000752 -4911.6054617090 1.98E-05
26 Broy./Diag. 0.40E+00 7.2 0.00000435 -4911.6054712387 -9.53E-06
27 Broy./Diag. 0.40E+00 7.3 0.00000438 -4911.6054820692 -1.08E-05
28 Broy./Diag. 0.40E+00 7.6 0.00000352 -4911.6054559298 2.61E-05
29 Broy./Diag. 0.40E+00 7.3 0.00000264 -4911.6054806026 -2.47E-05
30 Broy./Diag. 0.40E+00 7.8 0.00000202 -4911.6054822899 -1.69E-06
31 Broy./Diag. 0.40E+00 7.3 0.00000215 -4911.6054806364 1.65E-06
32 Broy./Diag. 0.40E+00 7.2 0.00000194 -4911.6054894526 -8.82E-06
33 Broy./Diag. 0.40E+00 7.3 0.00000200 -4911.6054970989 -7.65E-06
34 Broy./Diag. 0.40E+00 7.5 0.00000145 -4911.6054879270 9.17E-06
35 Broy./Diag. 0.40E+00 7.1 0.00000081 -4911.6055008523 -1.29E-05
*** SCF run converged in 35 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008221317139
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.49697284268495
Hartree energy: 1781.58788737421901
Exchange-correlation energy: -779.36284381002190
Electronic entropic energy: -0.23717696052570
Fermi energy: 0.08758790204464
Total energy: -4911.60550085230716
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.605505054487367
MD| ***************************************************************************
MD| Step number 134
MD| Time [fs] 268.000000
MD| Conserved quantity [hartree] -0.491120142475E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 261.765671 296.506327
MD| Energy drift per atom [K] 0.245277752522E+03 0.104144553195E+03
MD| Potential energy [hartree] -0.491160550505E+04 -0.491164372694E+04
MD| Kinetic energy [hartree] 0.404080303581E+00 0.374322238370E+00
MD| Temperature [K] 1076.779034 997.480785
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.02501222 -4911.6019627453 -4.91E+03
2 Broy./Diag. 0.40E+00 7.3 0.03892856 -4911.6771054367 -7.51E-02
3 Broy./Diag. 0.40E+00 6.9 0.04764352 -4911.5208913691 1.56E-01
4 Broy./Diag. 0.40E+00 7.0 0.02933069 -4911.6608466573 -1.40E-01
5 Broy./Diag. 0.40E+00 7.1 0.01426246 -4911.5963082441 6.45E-02
6 Broy./Diag. 0.40E+00 6.8 0.00571011 -4911.6182887779 -2.20E-02
7 Broy./Diag. 0.40E+00 7.5 0.00204480 -4911.6020089303 1.63E-02
8 Broy./Diag. 0.40E+00 7.5 0.00120276 -4911.6117712228 -9.76E-03
9 Broy./Diag. 0.40E+00 7.3 0.00078423 -4911.6077786143 3.99E-03
10 Broy./Diag. 0.40E+00 7.5 0.00048924 -4911.6030785371 4.70E-03
11 Broy./Diag. 0.40E+00 7.2 0.00026354 -4911.6061912593 -3.11E-03
12 Broy./Diag. 0.40E+00 7.0 0.00029289 -4911.6060478436 1.43E-04
13 Broy./Diag. 0.40E+00 7.1 0.00022088 -4911.6055672959 4.81E-04
14 Broy./Diag. 0.40E+00 7.1 0.00012195 -4911.6049020389 6.65E-04
15 Broy./Diag. 0.40E+00 6.9 0.00009286 -4911.6053577621 -4.56E-04
16 Broy./Diag. 0.40E+00 7.3 0.00010577 -4911.6048929019 4.65E-04
17 Broy./Diag. 0.40E+00 7.3 0.00007951 -4911.6045350062 3.58E-04
18 Broy./Diag. 0.40E+00 7.1 0.00004219 -4911.6048380425 -3.03E-04
19 Broy./Diag. 0.40E+00 7.4 0.00004404 -4911.6045985857 2.39E-04
20 Broy./Diag. 0.40E+00 7.0 0.00004229 -4911.6044976101 1.01E-04
21 Broy./Diag. 0.40E+00 7.1 0.00002808 -4911.6044673812 3.02E-05
22 Broy./Diag. 0.40E+00 7.0 0.00001325 -4911.6045569263 -8.95E-05
23 Broy./Diag. 0.40E+00 7.1 0.00001771 -4911.6044457883 1.11E-04
24 Broy./Diag. 0.40E+00 6.9 0.00001622 -4911.6044147381 3.11E-05
25 Broy./Diag. 0.40E+00 7.0 0.00000805 -4911.6044873544 -7.26E-05
26 Broy./Diag. 0.40E+00 7.7 0.00000910 -4911.6044583519 2.90E-05
27 Broy./Diag. 0.40E+00 7.3 0.00000969 -4911.6044357348 2.26E-05
28 Broy./Diag. 0.40E+00 7.1 0.00000762 -4911.6044215274 1.42E-05
29 Broy./Diag. 0.40E+00 7.3 0.00000444 -4911.6044637335 -4.22E-05
30 Broy./Diag. 0.40E+00 6.9 0.00000605 -4911.6044461045 1.76E-05
31 Broy./Diag. 0.40E+00 6.9 0.00000439 -4911.6044239989 2.21E-05
32 Broy./Diag. 0.40E+00 7.7 0.00000383 -4911.6044517771 -2.78E-05
33 Broy./Diag. 0.40E+00 7.3 0.00000365 -4911.6044565508 -4.77E-06
34 Broy./Diag. 0.40E+00 7.7 0.00000270 -4911.6044535882 2.96E-06
35 Broy./Diag. 0.40E+00 7.1 0.00000203 -4911.6044432284 1.04E-05
36 Broy./Diag. 0.40E+00 6.9 0.00000198 -4911.6044570522 -1.38E-05
37 Broy./Diag. 0.40E+00 7.5 0.00000188 -4911.6044608590 -3.81E-06
38 Broy./Diag. 0.40E+00 7.7 0.00000104 -4911.6044512593 9.60E-06
39 Broy./Diag. 0.40E+00 7.3 0.00000166 -4911.6044580588 -6.80E-06
40 Broy./Diag. 0.40E+00 6.9 0.00000133 -4911.6044600304 -1.97E-06
41 Broy./Diag. 0.40E+00 7.1 0.00000059 -4911.6044627415 -2.71E-06
*** SCF run converged in 41 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008224891075
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.51816035649426
Hartree energy: 1781.57406784176010
Exchange-correlation energy: -779.36933358926308
Electronic entropic energy: -0.23701707066504
Fermi energy: 0.08764164700615
Total energy: -4911.60446274146216
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.604462232839978
MD| ***************************************************************************
MD| Step number 135
MD| Time [fs] 270.000000
MD| Conserved quantity [hartree] -0.491120513958E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 303.700328 296.559616
MD| Energy drift per atom [K] 0.237560316998E+03 0.105132818112E+03
MD| Potential energy [hartree] -0.491160446223E+04 -0.491164343609E+04
MD| Kinetic energy [hartree] 0.399322648563E+00 0.374507426593E+00
MD| Temperature [K] 1064.101002 997.974268
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.02525542 -4911.6005080333 -4.91E+03
2 Broy./Diag. 0.40E+00 7.3 0.04881075 -4911.7150611499 -1.15E-01
3 Broy./Diag. 0.40E+00 7.7 0.05719933 -4911.4270220576 2.88E-01
4 Broy./Diag. 0.40E+00 7.5 0.03065860 -4911.7034093352 -2.76E-01
5 Broy./Diag. 0.40E+00 7.4 0.01081005 -4911.5932903056 1.10E-01
6 Broy./Diag. 0.40E+00 7.3 0.00385902 -4911.6096460083 -1.64E-02
7 Broy./Diag. 0.40E+00 7.4 0.00233044 -4911.6018950438 7.75E-03
8 Broy./Diag. 0.40E+00 7.1 0.00120736 -4911.6099423745 -8.05E-03
9 Broy./Diag. 0.40E+00 7.1 0.00043792 -4911.6052372927 4.71E-03
10 Broy./Diag. 0.40E+00 7.8 0.00045278 -4911.6020230635 3.21E-03
11 Broy./Diag. 0.40E+00 7.0 0.00024312 -4911.6048758048 -2.85E-03
12 Broy./Diag. 0.40E+00 7.2 0.00018371 -4911.6045815991 2.94E-04
13 Broy./Diag. 0.40E+00 7.1 0.00012738 -4911.6035713059 1.01E-03
14 Broy./Diag. 0.40E+00 7.3 0.00009989 -4911.6036689820 -9.77E-05
15 Broy./Diag. 0.40E+00 6.8 0.00007907 -4911.6036531983 1.58E-05
16 Broy./Diag. 0.40E+00 6.9 0.00008096 -4911.6028598091 7.93E-04
17 Broy./Diag. 0.40E+00 7.1 0.00005687 -4911.6035104762 -6.51E-04
18 Broy./Diag. 0.40E+00 6.9 0.00003414 -4911.6031164590 3.94E-04
19 Broy./Diag. 0.40E+00 8.2 0.00002533 -4911.6029764010 1.40E-04
20 Broy./Diag. 0.40E+00 7.3 0.00001304 -4911.6030469487 -7.05E-05
21 Broy./Diag. 0.40E+00 6.8 0.00001188 -4911.6030287671 1.82E-05
22 Broy./Diag. 0.40E+00 6.9 0.00000820 -4911.6029343925 9.44E-05
23 Broy./Diag. 0.40E+00 7.1 0.00000662 -4911.6030044609 -7.01E-05
24 Broy./Diag. 0.40E+00 7.1 0.00000943 -4911.6029613856 4.31E-05
25 Broy./Diag. 0.40E+00 6.9 0.00000783 -4911.6029380607 2.33E-05
26 Broy./Diag. 0.40E+00 6.9 0.00000341 -4911.6029729807 -3.49E-05
27 Broy./Diag. 0.40E+00 7.1 0.00000267 -4911.6029655269 7.45E-06
28 Broy./Diag. 0.40E+00 7.4 0.00000240 -4911.6029583590 7.17E-06
29 Broy./Diag. 0.40E+00 7.5 0.00000253 -4911.6029744101 -1.61E-05
30 Broy./Diag. 0.40E+00 7.1 0.00000284 -4911.6029703017 4.11E-06
31 Broy./Diag. 0.40E+00 7.2 0.00000205 -4911.6029687236 1.58E-06
32 Broy./Diag. 0.40E+00 6.7 0.00000155 -4911.6029787177 -9.99E-06
33 Broy./Diag. 0.40E+00 7.6 0.00000131 -4911.6029812321 -2.51E-06
34 Broy./Diag. 0.40E+00 6.9 0.00000080 -4911.6029800778 1.15E-06
*** SCF run converged in 34 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008228840648
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.54062072492889
Hartree energy: 1781.55964061766872
Exchange-correlation energy: -779.37601118031648
Electronic entropic energy: -0.23689001694782
Fermi energy: 0.08769658017500
Total energy: -4911.60298007779329
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.602990725017662
MD| ***************************************************************************
MD| Step number 136
MD| Time [fs] 272.000000
MD| Conserved quantity [hartree] -0.491120583772E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 252.918251 296.238724
MD| Energy drift per atom [K] 0.236109968371E+03 0.106095885393E+03
MD| Potential energy [hartree] -0.491160299073E+04 -0.491164313869E+04
MD| Kinetic energy [hartree] 0.397153006825E+00 0.374673938213E+00
MD| Temperature [K] 1058.319417 998.417982
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.6 0.02566408 -4911.5984963870 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.05597062 -4911.7274095465 -1.29E-01
3 Broy./Diag. 0.40E+00 7.1 0.05884319 -4911.3754111744 3.52E-01
4 Broy./Diag. 0.40E+00 7.1 0.02511293 -4911.7032548732 -3.28E-01
5 Broy./Diag. 0.40E+00 7.4 0.01003322 -4911.5962207228 1.07E-01
6 Broy./Diag. 0.40E+00 7.3 0.00440003 -4911.6052479680 -9.03E-03
7 Broy./Diag. 0.40E+00 7.1 0.00321842 -4911.6005743548 4.67E-03
8 Broy./Diag. 0.40E+00 6.9 0.00245664 -4911.6062988382 -5.72E-03
9 Broy./Diag. 0.40E+00 7.5 0.00117920 -4911.6048280853 1.47E-03
10 Broy./Diag. 0.40E+00 7.1 0.00087005 -4911.5993989759 5.43E-03
11 Broy./Diag. 0.40E+00 7.6 0.00059221 -4911.6035023619 -4.10E-03
12 Broy./Diag. 0.40E+00 7.9 0.00028697 -4911.6020568298 1.45E-03
13 Broy./Diag. 0.40E+00 7.2 0.00022873 -4911.6022686254 -2.12E-04
14 Broy./Diag. 0.40E+00 7.1 0.00023976 -4911.6015909475 6.78E-04
15 Broy./Diag. 0.40E+00 6.9 0.00026016 -4911.6016774549 -8.65E-05
16 Broy./Diag. 0.40E+00 7.7 0.00016024 -4911.6017874747 -1.10E-04
17 Broy./Diag. 0.40E+00 7.2 0.00015071 -4911.6009600897 8.27E-04
18 Broy./Diag. 0.40E+00 7.1 0.00013677 -4911.6012818794 -3.22E-04
19 Broy./Diag. 0.40E+00 7.3 0.00007138 -4911.6010213359 2.61E-04
20 Broy./Diag. 0.40E+00 7.3 0.00005973 -4911.6011740903 -1.53E-04
21 Broy./Diag. 0.40E+00 7.1 0.00007649 -4911.6009193637 2.55E-04
22 Broy./Diag. 0.40E+00 7.3 0.00005912 -4911.6008370644 8.23E-05
23 Broy./Diag. 0.40E+00 7.2 0.00003195 -4911.6010066971 -1.70E-04
24 Broy./Diag. 0.40E+00 6.9 0.00003905 -4911.6008512227 1.55E-04
25 Broy./Diag. 0.40E+00 7.3 0.00002549 -4911.6009073872 -5.62E-05
26 Broy./Diag. 0.40E+00 7.0 0.00001586 -4911.6008003605 1.07E-04
27 Broy./Diag. 0.40E+00 7.0 0.00002381 -4911.6008604640 -6.01E-05
28 Broy./Diag. 0.40E+00 7.1 0.00002045 -4911.6008909250 -3.05E-05
29 Broy./Diag. 0.40E+00 7.1 0.00001098 -4911.6008105345 8.04E-05
30 Broy./Diag. 0.40E+00 9.4 0.00001329 -4911.6008386969 -2.82E-05
31 Broy./Diag. 0.40E+00 8.3 0.00000962 -4911.6008109737 2.77E-05
32 Broy./Diag. 0.40E+00 10.3 0.00000639 -4911.6008419252 -3.10E-05
33 Broy./Diag. 0.40E+00 9.7 0.00000690 -4911.6008071790 3.47E-05
34 Broy./Diag. 0.40E+00 12.3 0.00000731 -4911.6007947139 1.25E-05
35 Broy./Diag. 0.40E+00 7.3 0.00000480 -4911.6008219154 -2.72E-05
36 Broy./Diag. 0.40E+00 6.9 0.00000533 -4911.6008093233 1.26E-05
37 Broy./Diag. 0.40E+00 7.2 0.00000420 -4911.6008113011 -1.98E-06
38 Broy./Diag. 0.40E+00 7.6 0.00000238 -4911.6007921165 1.92E-05
39 Broy./Diag. 0.40E+00 7.2 0.00000301 -4911.6008077168 -1.56E-05
40 Broy./Diag. 0.40E+00 7.3 0.00000302 -4911.6008079564 -2.40E-07
41 Broy./Diag. 0.40E+00 7.4 0.00000205 -4911.6007946710 1.33E-05
42 Broy./Diag. 0.40E+00 7.1 0.00000191 -4911.6007973440 -2.67E-06
43 Broy./Diag. 0.40E+00 7.1 0.00000188 -4911.6007964043 9.40E-07
44 Broy./Diag. 0.40E+00 6.9 0.00000117 -4911.6008045152 -8.11E-06
45 Broy./Diag. 0.40E+00 7.1 0.00000119 -4911.6007937712 1.07E-05
46 Broy./Diag. 0.40E+00 6.9 0.00000153 -4911.6007938478 -7.66E-08
47 Broy./Diag. 0.40E+00 7.3 0.00000113 -4911.6007995310 -5.68E-06
48 Broy./Diag. 0.40E+00 7.3 0.00000099 -4911.6007962796 3.25E-06
*** SCF run converged in 48 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008234080295
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.56789491239715
Hartree energy: 1781.54225220470107
Exchange-correlation energy: -779.38381713602132
Electronic entropic energy: -0.23678609781253
Fermi energy: 0.08776090168980
Total energy: -4911.60079627964660
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.600792803387776
MD| ***************************************************************************
MD| Step number 137
MD| Time [fs] 274.000000
MD| Conserved quantity [hartree] -0.491119949022E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 368.660699 296.767351
MD| Energy drift per atom [K] 0.249296663768E+03 0.107141146549E+03
MD| Potential energy [hartree] -0.491160079280E+04 -0.491164282960E+04
MD| Kinetic energy [hartree] 0.401302579250E+00 0.374868307855E+00
MD| Temperature [K] 1069.377052 998.935932
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.02525469 -4911.5955511221 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.06276718 -4911.7435998718 -1.48E-01
3 Broy./Diag. 0.40E+00 7.1 0.06574166 -4911.3254493672 4.18E-01
4 Broy./Diag. 0.40E+00 8.0 0.02973582 -4911.6967685805 -3.71E-01
5 Broy./Diag. 0.40E+00 7.3 0.01094090 -4911.6040015668 9.28E-02
6 Broy./Diag. 0.40E+00 10.5 0.00468373 -4911.5949721051 9.03E-03
7 Broy./Diag. 0.40E+00 7.9 0.00449780 -4911.5999943162 -5.02E-03
8 Broy./Diag. 0.40E+00 10.7 0.00243767 -4911.6026670320 -2.67E-03
9 Broy./Diag. 0.40E+00 8.7 0.00096311 -4911.6014598360 1.21E-03
10 Broy./Diag. 0.40E+00 7.3 0.00078630 -4911.5961725861 5.29E-03
11 Broy./Diag. 0.40E+00 7.1 0.00068930 -4911.6007959287 -4.62E-03
12 Broy./Diag. 0.40E+00 6.8 0.00029426 -4911.5993328570 1.46E-03
13 Broy./Diag. 0.40E+00 7.3 0.00024540 -4911.5988467574 4.86E-04
14 Broy./Diag. 0.40E+00 8.2 0.00030861 -4911.5987959118 5.08E-05
15 Broy./Diag. 0.40E+00 6.8 0.00025239 -4911.5988361730 -4.03E-05
16 Broy./Diag. 0.40E+00 7.3 0.00012965 -4911.5987402851 9.59E-05
17 Broy./Diag. 0.40E+00 7.2 0.00019587 -4911.5977975624 9.43E-04
18 Broy./Diag. 0.40E+00 7.1 0.00015837 -4911.5982420894 -4.45E-04
19 Broy./Diag. 0.40E+00 7.1 0.00006674 -4911.5980800643 1.62E-04
20 Broy./Diag. 0.40E+00 6.9 0.00009309 -4911.5979550631 1.25E-04
21 Broy./Diag. 0.40E+00 7.1 0.00008262 -4911.5978176488 1.37E-04
22 Broy./Diag. 0.40E+00 6.9 0.00005118 -4911.5977823101 3.53E-05
23 Broy./Diag. 0.40E+00 6.9 0.00004684 -4911.5979690582 -1.87E-04
24 Broy./Diag. 0.40E+00 6.8 0.00004292 -4911.5977377465 2.31E-04
25 Broy./Diag. 0.40E+00 6.7 0.00002226 -4911.5977704265 -3.27E-05
26 Broy./Diag. 0.40E+00 7.3 0.00002291 -4911.5977719917 -1.57E-06
27 Broy./Diag. 0.40E+00 7.2 0.00002422 -4911.5977543221 1.77E-05
28 Broy./Diag. 0.40E+00 7.1 0.00001756 -4911.5977749819 -2.07E-05
29 Broy./Diag. 0.40E+00 7.0 0.00001488 -4911.5977055241 6.95E-05
30 Broy./Diag. 0.40E+00 7.3 0.00001643 -4911.5977620703 -5.65E-05
31 Broy./Diag. 0.40E+00 8.1 0.00000843 -4911.5977275333 3.45E-05
32 Broy./Diag. 0.40E+00 6.9 0.00000922 -4911.5977223961 5.14E-06
33 Broy./Diag. 0.40E+00 6.8 0.00000900 -4911.5977214575 9.39E-07
34 Broy./Diag. 0.40E+00 7.3 0.00000681 -4911.5977014958 2.00E-05
35 Broy./Diag. 0.40E+00 6.9 0.00000524 -4911.5977236716 -2.22E-05
36 Broy./Diag. 0.40E+00 6.9 0.00000675 -4911.5976996502 2.40E-05
37 Broy./Diag. 0.40E+00 6.9 0.00000392 -4911.5977087713 -9.12E-06
38 Broy./Diag. 0.40E+00 6.9 0.00000314 -4911.5977012007 7.57E-06
39 Broy./Diag. 0.40E+00 7.1 0.00000339 -4911.5977014832 -2.82E-07
40 Broy./Diag. 0.40E+00 7.3 0.00000257 -4911.5977047427 -3.26E-06
41 Broy./Diag. 0.40E+00 7.3 0.00000181 -4911.5976946387 1.01E-05
42 Broy./Diag. 0.40E+00 6.9 0.00000256 -4911.5977001178 -5.48E-06
43 Broy./Diag. 0.40E+00 7.1 0.00000182 -4911.5976946376 5.48E-06
44 Broy./Diag. 0.40E+00 7.3 0.00000155 -4911.5976982288 -3.59E-06
45 Broy./Diag. 0.40E+00 6.9 0.00000172 -4911.5976949944 3.23E-06
46 Broy./Diag. 0.40E+00 7.1 0.00000134 -4911.5976917147 3.28E-06
47 Broy./Diag. 0.40E+00 7.1 0.00000076 -4911.5976959397 -4.22E-06
*** SCF run converged in 47 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008242368641
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.60405671416038
Hartree energy: 1781.51959207474374
Exchange-correlation energy: -779.39431539090583
Electronic entropic energy: -0.23668923532532
Fermi energy: 0.08783904572229
Total energy: -4911.59769593971760
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.597689447976336
MD| ***************************************************************************
MD| Step number 138
MD| Time [fs] 276.000000
MD| Conserved quantity [hartree] -0.491119864845E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 353.232495 297.176519
MD| Energy drift per atom [K] 0.251045424467E+03 0.108183931172E+03
MD| Potential energy [hartree] -0.491159768945E+04 -0.491164250250E+04
MD| Kinetic energy [hartree] 0.399041000176E+00 0.375043472292E+00
MD| Temperature [K] 1063.350475 999.402704
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.02537326 -4911.5919016251 -4.91E+03
2 Broy./Diag. 0.40E+00 7.3 0.06786988 -4911.7510770266 -1.59E-01
3 Broy./Diag. 0.40E+00 6.9 0.06969094 -4911.2833545156 4.68E-01
4 Broy./Diag. 0.40E+00 6.7 0.03038075 -4911.6928167902 -4.09E-01
5 Broy./Diag. 0.40E+00 7.2 0.01148117 -4911.6070067421 8.58E-02
6 Broy./Diag. 0.40E+00 7.1 0.00605571 -4911.5891735196 1.78E-02
7 Broy./Diag. 0.40E+00 7.1 0.00428467 -4911.5956283916 -6.45E-03
8 Broy./Diag. 0.40E+00 7.4 0.00197766 -4911.6011278344 -5.50E-03
9 Broy./Diag. 0.40E+00 7.3 0.00087326 -4911.5974672455 3.66E-03
10 Broy./Diag. 0.40E+00 6.9 0.00084426 -4911.5930503113 4.42E-03
11 Broy./Diag. 0.40E+00 7.1 0.00072397 -4911.5976015080 -4.55E-03
12 Broy./Diag. 0.40E+00 7.2 0.00032488 -4911.5959380656 1.66E-03
13 Broy./Diag. 0.40E+00 7.3 0.00029763 -4911.5951176973 8.20E-04
14 Broy./Diag. 0.40E+00 6.9 0.00027635 -4911.5952582830 -1.41E-04
15 Broy./Diag. 0.40E+00 7.2 0.00022337 -4911.5955132304 -2.55E-04
16 Broy./Diag. 0.40E+00 7.9 0.00012008 -4911.5949964777 5.17E-04
17 Broy./Diag. 0.40E+00 6.8 0.00019442 -4911.5941229363 8.74E-04
18 Broy./Diag. 0.40E+00 7.3 0.00016127 -4911.5946070588 -4.84E-04
19 Broy./Diag. 0.40E+00 7.5 0.00009185 -4911.5944589312 1.48E-04
20 Broy./Diag. 0.40E+00 7.5 0.00008527 -4911.5942284192 2.31E-04
21 Broy./Diag. 0.40E+00 7.3 0.00006596 -4911.5940828895 1.46E-04
22 Broy./Diag. 0.40E+00 7.1 0.00004777 -4911.5941544260 -7.15E-05
23 Broy./Diag. 0.40E+00 7.5 0.00004581 -4911.5942648803 -1.10E-04
24 Broy./Diag. 0.40E+00 6.7 0.00004112 -4911.5940285838 2.36E-04
25 Broy./Diag. 0.40E+00 7.1 0.00002560 -4911.5940638823 -3.53E-05
26 Broy./Diag. 0.40E+00 7.1 0.00002510 -4911.5940991327 -3.53E-05
27 Broy./Diag. 0.40E+00 6.9 0.00001790 -4911.5940723184 2.68E-05
28 Broy./Diag. 0.40E+00 7.0 0.00001296 -4911.5940596378 1.27E-05
29 Broy./Diag. 0.40E+00 6.6 0.00001432 -4911.5940234709 3.62E-05
30 Broy./Diag. 0.40E+00 7.3 0.00001644 -4911.5940851529 -6.17E-05
31 Broy./Diag. 0.40E+00 7.1 0.00000821 -4911.5940456395 3.95E-05
32 Broy./Diag. 0.40E+00 7.2 0.00000978 -4911.5940322558 1.34E-05
33 Broy./Diag. 0.40E+00 7.3 0.00000841 -4911.5940363420 -4.09E-06
34 Broy./Diag. 0.40E+00 6.9 0.00000539 -4911.5940252700 1.11E-05
35 Broy./Diag. 0.40E+00 7.2 0.00000438 -4911.5940379854 -1.27E-05
36 Broy./Diag. 0.40E+00 7.7 0.00000595 -4911.5940145936 2.34E-05
37 Broy./Diag. 0.40E+00 7.4 0.00000358 -4911.5940254772 -1.09E-05
38 Broy./Diag. 0.40E+00 6.8 0.00000270 -4911.5940228870 2.59E-06
39 Broy./Diag. 0.40E+00 7.4 0.00000274 -4911.5940196765 3.21E-06
40 Broy./Diag. 0.40E+00 7.4 0.00000203 -4911.5940209337 -1.26E-06
41 Broy./Diag. 0.40E+00 7.0 0.00000163 -4911.5940139690 6.96E-06
42 Broy./Diag. 0.40E+00 7.6 0.00000263 -4911.5940194402 -5.47E-06
43 Broy./Diag. 0.40E+00 7.1 0.00000203 -4911.5940128601 6.58E-06
44 Broy./Diag. 0.40E+00 7.1 0.00000151 -4911.5940149861 -2.13E-06
45 Broy./Diag. 0.40E+00 6.9 0.00000154 -4911.5940133680 1.62E-06
46 Broy./Diag. 0.40E+00 7.1 0.00000104 -4911.5940110498 2.32E-06
47 Broy./Diag. 0.40E+00 7.0 0.00000056 -4911.5940135139 -2.46E-06
*** SCF run converged in 47 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008253278816
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.64204771156892
Hartree energy: 1781.49582501670648
Exchange-correlation energy: -779.40499085528836
Electronic entropic energy: -0.23655539660122
Fermi energy: 0.08792008057924
Total energy: -4911.59401351390079
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.594007601575868
MD| ***************************************************************************
MD| Step number 139
MD| Time [fs] 278.000000
MD| Conserved quantity [hartree] -0.491121397278E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 344.522489 297.517137
MD| Energy drift per atom [K] 0.219209658104E+03 0.108982677409E+03
MD| Potential energy [hartree] -0.491159400760E+04 -0.491164215361E+04
MD| Kinetic energy [hartree] 0.380034818780E+00 0.375079381260E+00
MD| Temperature [K] 1012.703469 999.498393
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.02760659 -4911.5889467064 -4.91E+03
2 Broy./Diag. 0.40E+00 7.8 0.07488349 -4911.7150246144 -1.26E-01
3 Broy./Diag. 0.40E+00 7.0 0.07732990 -4911.3275988744 3.87E-01
4 Broy./Diag. 0.40E+00 7.3 0.03305944 -4911.6830952625 -3.55E-01
5 Broy./Diag. 0.40E+00 7.1 0.01121278 -4911.6029546424 8.01E-02
6 Broy./Diag. 0.40E+00 7.4 0.00655146 -4911.5889098286 1.40E-02
7 Broy./Diag. 0.40E+00 7.1 0.00348028 -4911.5920929465 -3.18E-03
8 Broy./Diag. 0.40E+00 7.5 0.00157543 -4911.5993369107 -7.24E-03
9 Broy./Diag. 0.40E+00 7.1 0.00061298 -4911.5943903924 4.95E-03
10 Broy./Diag. 0.40E+00 7.2 0.00075592 -4911.5905699475 3.82E-03
11 Broy./Diag. 0.40E+00 7.1 0.00067444 -4911.5943312904 -3.76E-03
12 Broy./Diag. 0.40E+00 7.5 0.00030927 -4911.5928726877 1.46E-03
13 Broy./Diag. 0.40E+00 7.3 0.00029999 -4911.5922221141 6.51E-04
14 Broy./Diag. 0.40E+00 7.3 0.00020105 -4911.5922497094 -2.76E-05
15 Broy./Diag. 0.40E+00 7.0 0.00015222 -4911.5923287698 -7.91E-05
16 Broy./Diag. 0.40E+00 7.2 0.00008472 -4911.5918182002 5.11E-04
17 Broy./Diag. 0.40E+00 7.5 0.00014604 -4911.5911430464 6.75E-04
18 Broy./Diag. 0.40E+00 7.5 0.00014063 -4911.5914935218 -3.50E-04
19 Broy./Diag. 0.40E+00 7.8 0.00008027 -4911.5913015768 1.92E-04
20 Broy./Diag. 0.40E+00 7.4 0.00006632 -4911.5911201727 1.81E-04
21 Broy./Diag. 0.40E+00 6.8 0.00004087 -4911.5910386382 8.15E-05
22 Broy./Diag. 0.40E+00 7.0 0.00002983 -4911.5910881792 -4.95E-05
23 Broy./Diag. 0.40E+00 7.2 0.00002977 -4911.5910950811 -6.90E-06
24 Broy./Diag. 0.40E+00 7.0 0.00003498 -4911.5909466087 1.48E-04
25 Broy./Diag. 0.40E+00 7.1 0.00002136 -4911.5910032284 -5.66E-05
26 Broy./Diag. 0.40E+00 7.3 0.00002175 -4911.5910119570 -8.73E-06
27 Broy./Diag. 0.40E+00 7.0 0.00001276 -4911.5910041491 7.81E-06
28 Broy./Diag. 0.40E+00 7.4 0.00000891 -4911.5909871105 1.70E-05
29 Broy./Diag. 0.40E+00 6.6 0.00000819 -4911.5909724631 1.46E-05
30 Broy./Diag. 0.40E+00 6.8 0.00001213 -4911.5910127558 -4.03E-05
31 Broy./Diag. 0.40E+00 7.5 0.00000751 -4911.5909808655 3.19E-05
32 Broy./Diag. 0.40E+00 7.3 0.00000675 -4911.5909816494 -7.84E-07
33 Broy./Diag. 0.40E+00 7.1 0.00000528 -4911.5909809429 7.07E-07
34 Broy./Diag. 0.40E+00 7.5 0.00000302 -4911.5909805008 4.42E-07
35 Broy./Diag. 0.40E+00 7.4 0.00000196 -4911.5909870574 -6.56E-06
36 Broy./Diag. 0.40E+00 7.1 0.00000387 -4911.5909742758 1.28E-05
37 Broy./Diag. 0.40E+00 6.6 0.00000320 -4911.5909832518 -8.98E-06
38 Broy./Diag. 0.40E+00 7.3 0.00000180 -4911.5909795432 3.71E-06
39 Broy./Diag. 0.40E+00 7.0 0.00000197 -4911.5909799334 -3.90E-07
40 Broy./Diag. 0.40E+00 6.9 0.00000138 -4911.5909797977 1.36E-07
41 Broy./Diag. 0.40E+00 7.2 0.00000078 -4911.5909754876 4.31E-06
*** SCF run converged in 41 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008263499883
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.67323931830879
Hartree energy: 1781.47569916876228
Exchange-correlation energy: -779.41319137300729
Electronic entropic energy: -0.23638275586852
Fermi energy: 0.08799218698214
Total energy: -4911.59097548760201
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.590974948945586
MD| ***************************************************************************
MD| Step number 140
MD| Time [fs] 280.000000
MD| Conserved quantity [hartree] -0.491122053611E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 303.588841 297.560507
MD| Energy drift per atom [K] 0.205574577159E+03 0.109672619550E+03
MD| Potential energy [hartree] -0.491159097495E+04 -0.491164178805E+04
MD| Kinetic energy [hartree] 0.370438839051E+00 0.375046234530E+00
MD| Temperature [K] 987.132439 999.410065
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.02790908 -4911.5872645946 -4.91E+03
2 Broy./Diag. 0.40E+00 6.9 0.06871287 -4911.6836506756 -9.64E-02
3 Broy./Diag. 0.40E+00 7.1 0.07757887 -4911.3893656577 2.94E-01
4 Broy./Diag. 0.40E+00 7.1 0.03617498 -4911.6869397709 -2.98E-01
5 Broy./Diag. 0.40E+00 7.2 0.00939411 -4911.5996810860 8.73E-02
6 Broy./Diag. 0.40E+00 6.9 0.00642801 -4911.5855270281 1.42E-02
7 Broy./Diag. 0.40E+00 6.5 0.00298822 -4911.5912456422 -5.72E-03
8 Broy./Diag. 0.40E+00 7.3 0.00136755 -4911.5981296923 -6.88E-03
9 Broy./Diag. 0.40E+00 7.3 0.00047723 -4911.5921812434 5.95E-03
10 Broy./Diag. 0.40E+00 7.1 0.00057026 -4911.5898376423 2.34E-03
11 Broy./Diag. 0.40E+00 7.2 0.00061027 -4911.5924373205 -2.60E-03
12 Broy./Diag. 0.40E+00 7.0 0.00029954 -4911.5909729660 1.46E-03
13 Broy./Diag. 0.40E+00 7.1 0.00024628 -4911.5903581104 6.15E-04
14 Broy./Diag. 0.40E+00 7.1 0.00017089 -4911.5905255040 -1.67E-04
15 Broy./Diag. 0.40E+00 7.4 0.00011287 -4911.5904237890 1.02E-04
16 Broy./Diag. 0.40E+00 7.5 0.00009089 -4911.5898908883 5.33E-04
17 Broy./Diag. 0.40E+00 7.9 0.00008676 -4911.5895085917 3.82E-04
18 Broy./Diag. 0.40E+00 7.3 0.00011803 -4911.5897363411 -2.28E-04
19 Broy./Diag. 0.40E+00 7.1 0.00007118 -4911.5894746821 2.62E-04
20 Broy./Diag. 0.40E+00 7.1 0.00004495 -4911.5893554890 1.19E-04
21 Broy./Diag. 0.40E+00 7.3 0.00003429 -4911.5893536320 1.86E-06
22 Broy./Diag. 0.40E+00 7.2 0.00002331 -4911.5893765783 -2.29E-05
23 Broy./Diag. 0.40E+00 6.9 0.00001492 -4911.5893163877 6.02E-05
24 Broy./Diag. 0.40E+00 7.1 0.00001997 -4911.5892371805 7.92E-05
25 Broy./Diag. 0.40E+00 7.1 0.00002240 -4911.5893096107 -7.24E-05
26 Broy./Diag. 0.40E+00 6.9 0.00001172 -4911.5892948527 1.48E-05
27 Broy./Diag. 0.40E+00 7.1 0.00000988 -4911.5892817975 1.31E-05
28 Broy./Diag. 0.40E+00 7.2 0.00000774 -4911.5892671402 1.47E-05
29 Broy./Diag. 0.40E+00 6.9 0.00000605 -4911.5892843136 -1.72E-05
30 Broy./Diag. 0.40E+00 8.3 0.00000777 -4911.5892956729 -1.14E-05
31 Broy./Diag. 0.40E+00 7.1 0.00000794 -4911.5892588713 3.68E-05
32 Broy./Diag. 0.40E+00 7.2 0.00000428 -4911.5892809664 -2.21E-05
33 Broy./Diag. 0.40E+00 7.1 0.00000362 -4911.5892852210 -4.25E-06
34 Broy./Diag. 0.40E+00 7.4 0.00000277 -4911.5892918377 -6.62E-06
35 Broy./Diag. 0.40E+00 7.9 0.00000209 -4911.5892857576 6.08E-06
36 Broy./Diag. 0.40E+00 7.0 0.00000182 -4911.5892821349 3.62E-06
37 Broy./Diag. 0.40E+00 6.7 0.00000289 -4911.5892967740 -1.46E-05
38 Broy./Diag. 0.40E+00 7.3 0.00000186 -4911.5892877438 9.03E-06
39 Broy./Diag. 0.40E+00 7.2 0.00000145 -4911.5892892708 -1.53E-06
40 Broy./Diag. 0.40E+00 6.6 0.00000112 -4911.5892888750 3.96E-07
41 Broy./Diag. 0.40E+00 7.2 0.00000097 -4911.5892933224 -4.45E-06
*** SCF run converged in 41 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008270102863
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.69946946714845
Hartree energy: 1781.45776626698148
Exchange-correlation energy: -779.41998959563693
Electronic entropic energy: -0.23619966124803
Fermi energy: 0.08805873529904
Total energy: -4911.58929332237767
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.589296638078849
MD| ***************************************************************************
MD| Step number 141
MD| Time [fs] 282.000000
MD| Conserved quantity [hartree] -0.491121120363E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 302.158375 297.593116
MD| Energy drift per atom [K] 0.224962481033E+03 0.110490278142E+03
MD| Potential energy [hartree] -0.491158929664E+04 -0.491164141577E+04
MD| Kinetic energy [hartree] 0.378093010727E+00 0.375067842872E+00
MD| Temperature [K] 1007.529007 999.467646
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.9 0.02638592 -4911.5874125142 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.05053466 -4911.6744354640 -8.70E-02
3 Broy./Diag. 0.40E+00 7.0 0.06431498 -4911.4110765251 2.63E-01
4 Broy./Diag. 0.40E+00 7.4 0.03550261 -4911.6959641503 -2.85E-01
5 Broy./Diag. 0.40E+00 7.1 0.00968392 -4911.6027686290 9.32E-02
6 Broy./Diag. 0.40E+00 7.9 0.00552287 -4911.5828354271 1.99E-02
7 Broy./Diag. 0.40E+00 7.4 0.00233631 -4911.5877186431 -4.88E-03
8 Broy./Diag. 0.40E+00 7.3 0.00129028 -4911.6015383067 -1.38E-02
9 Broy./Diag. 0.40E+00 7.1 0.00064189 -4911.5905716118 1.10E-02
10 Broy./Diag. 0.40E+00 7.1 0.00061300 -4911.5910307969 -4.59E-04
11 Broy./Diag. 0.40E+00 6.9 0.00062536 -4911.5923122452 -1.28E-03
12 Broy./Diag. 0.40E+00 6.8 0.00030760 -4911.5905067135 1.81E-03
13 Broy./Diag. 0.40E+00 6.9 0.00022058 -4911.5900840666 4.23E-04
14 Broy./Diag. 0.40E+00 7.0 0.00012467 -4911.5904203241 -3.36E-04
15 Broy./Diag. 0.40E+00 7.4 0.00012286 -4911.5906676748 -2.47E-04
16 Broy./Diag. 0.40E+00 7.2 0.00008356 -4911.5897173864 9.50E-04
17 Broy./Diag. 0.40E+00 6.9 0.00006954 -4911.5897529417 -3.56E-05
18 Broy./Diag. 0.40E+00 8.3 0.00009746 -4911.5897376075 1.53E-05
19 Broy./Diag. 0.40E+00 6.9 0.00007339 -4911.5894933830 2.44E-04
20 Broy./Diag. 0.40E+00 7.3 0.00003102 -4911.5895018180 -8.43E-06
21 Broy./Diag. 0.40E+00 7.1 0.00002324 -4911.5894618597 4.00E-05
22 Broy./Diag. 0.40E+00 7.1 0.00001637 -4911.5894744599 -1.26E-05
23 Broy./Diag. 0.40E+00 7.3 0.00001284 -4911.5893916166 8.28E-05
24 Broy./Diag. 0.40E+00 7.5 0.00001064 -4911.5894063341 -1.47E-05
25 Broy./Diag. 0.40E+00 7.0 0.00000773 -4911.5894020783 4.26E-06
26 Broy./Diag. 0.40E+00 7.3 0.00001006 -4911.5893916427 1.04E-05
27 Broy./Diag. 0.40E+00 7.1 0.00000843 -4911.5893937761 -2.13E-06
28 Broy./Diag. 0.40E+00 7.3 0.00000456 -4911.5893775578 1.62E-05
29 Broy./Diag. 0.40E+00 7.0 0.00000242 -4911.5893998738 -2.23E-05
30 Broy./Diag. 0.40E+00 7.2 0.00000171 -4911.5893903402 9.53E-06
31 Broy./Diag. 0.40E+00 7.1 0.00000178 -4911.5894003442 -1.00E-05
32 Broy./Diag. 0.40E+00 7.1 0.00000378 -4911.5894057023 -5.36E-06
33 Broy./Diag. 0.40E+00 7.2 0.00000376 -4911.5894049882 7.14E-07
34 Broy./Diag. 0.40E+00 7.3 0.00000170 -4911.5894034472 1.54E-06
35 Broy./Diag. 0.40E+00 7.3 0.00000073 -4911.5894168748 -1.34E-05
*** SCF run converged in 35 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008268134903
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.71718249709920
Hartree energy: 1781.44429489347544
Exchange-correlation energy: -779.42454106253854
Electronic entropic energy: -0.23601332188835
Fermi energy: 0.08811349424235
Total energy: -4911.58941687480092
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.589422552310680
MD| ***************************************************************************
MD| Step number 142
MD| Time [fs] 284.000000
MD| Conserved quantity [hartree] -0.491122288532E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 260.447339 297.331526
MD| Energy drift per atom [K] 0.200694171938E+03 0.111125516831E+03
MD| Potential energy [hartree] -0.491158942255E+04 -0.491164104962E+04
MD| Kinetic energy [hartree] 0.366537230413E+00 0.375007768136E+00
MD| Temperature [K] 976.735569 999.307561
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.02011569 -4911.5892536811 -4.91E+03
2 Broy./Diag. 0.40E+00 7.3 0.02237375 -4911.6431922023 -5.39E-02
3 Broy./Diag. 0.40E+00 7.1 0.03315197 -4911.5037660594 1.39E-01
4 Broy./Diag. 0.40E+00 7.1 0.02457799 -4911.6738201628 -1.70E-01
5 Broy./Diag. 0.40E+00 7.1 0.01183495 -4911.5958033223 7.80E-02
6 Broy./Diag. 0.40E+00 6.9 0.00616184 -4911.5929579150 2.85E-03
7 Broy./Diag. 0.40E+00 7.5 0.00253477 -4911.5857344955 7.22E-03
8 Broy./Diag. 0.40E+00 7.1 0.00147193 -4911.6070683790 -2.13E-02
9 Broy./Diag. 0.40E+00 7.1 0.00044699 -4911.5925473198 1.45E-02
10 Broy./Diag. 0.40E+00 6.8 0.00040053 -4911.5926783558 -1.31E-04
11 Broy./Diag. 0.40E+00 7.2 0.00026829 -4911.5929199336 -2.42E-04
12 Broy./Diag. 0.40E+00 8.1 0.00033916 -4911.5919890294 9.31E-04
13 Broy./Diag. 0.40E+00 8.3 0.00022738 -4911.5923863350 -3.97E-04
14 Broy./Diag. 0.40E+00 11.2 0.00010321 -4911.5920866546 3.00E-04
15 Broy./Diag. 0.40E+00 10.3 0.00009626 -4911.5918875168 1.99E-04
16 Broy./Diag. 0.40E+00 11.4 0.00007960 -4911.5915447404 3.43E-04
17 Broy./Diag. 0.40E+00 7.3 0.00005030 -4911.5915485207 -3.78E-06
18 Broy./Diag. 0.40E+00 7.5 0.00004908 -4911.5914199294 1.29E-04
19 Broy./Diag. 0.40E+00 7.3 0.00004615 -4911.5913404769 7.95E-05
20 Broy./Diag. 0.40E+00 7.5 0.00003011 -4911.5912682867 7.22E-05
21 Broy./Diag. 0.40E+00 6.9 0.00001438 -4911.5913099985 -4.17E-05
22 Broy./Diag. 0.40E+00 7.5 0.00000996 -4911.5912095381 1.00E-04
23 Broy./Diag. 0.40E+00 7.1 0.00000712 -4911.5912603250 -5.08E-05
24 Broy./Diag. 0.40E+00 7.1 0.00000776 -4911.5912254478 3.49E-05
25 Broy./Diag. 0.40E+00 7.1 0.00001012 -4911.5912401444 -1.47E-05
26 Broy./Diag. 0.40E+00 7.0 0.00000778 -4911.5912239408 1.62E-05
27 Broy./Diag. 0.40E+00 7.1 0.00000393 -4911.5912399190 -1.60E-05
28 Broy./Diag. 0.40E+00 7.3 0.00000278 -4911.5912263174 1.36E-05
29 Broy./Diag. 0.40E+00 6.9 0.00000226 -4911.5912456081 -1.93E-05
30 Broy./Diag. 0.40E+00 7.1 0.00000251 -4911.5912404361 5.17E-06
31 Broy./Diag. 0.40E+00 7.1 0.00000355 -4911.5912495721 -9.14E-06
32 Broy./Diag. 0.40E+00 7.5 0.00000317 -4911.5912516706 -2.10E-06
33 Broy./Diag. 0.40E+00 6.9 0.00000190 -4911.5912581311 -6.46E-06
34 Broy./Diag. 0.40E+00 7.7 0.00000158 -4911.5912564742 1.66E-06
35 Broy./Diag. 0.40E+00 7.8 0.00000085 -4911.5912674691 -1.10E-05
*** SCF run converged in 35 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008255888315
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.72915457247836
Hartree energy: 1781.43385782262590
Exchange-correlation energy: -779.42811390551071
Electronic entropic energy: -0.23582596482109
Fermi energy: 0.08815869591991
Total energy: -4911.59126746906168
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.591270145767339
MD| ***************************************************************************
MD| Step number 143
MD| Time [fs] 286.000000
MD| Conserved quantity [hartree] -0.491122445198E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 273.871875 297.167472
MD| Energy drift per atom [K] 0.197439499628E+03 0.111729111116E+03
MD| Potential energy [hartree] -0.491159127015E+04 -0.491164070151E+04
MD| Kinetic energy [hartree] 0.366818168045E+00 0.374950498205E+00
MD| Temperature [K] 977.484201 999.154950
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 10.0 0.01466161 -4911.5926018730 -4.91E+03
2 Broy./Diag. 0.40E+00 8.1 0.01888480 -4911.6331580753 -4.06E-02
3 Broy./Diag. 0.40E+00 11.1 0.02851804 -4911.5607457664 7.24E-02
4 Broy./Diag. 0.40E+00 7.0 0.01689690 -4911.6035832766 -4.28E-02
5 Broy./Diag. 0.40E+00 6.8 0.01232273 -4911.6244034476 -2.08E-02
6 Broy./Diag. 0.40E+00 7.3 0.00766158 -4911.5603614876 6.40E-02
7 Broy./Diag. 0.40E+00 7.3 0.00302964 -4911.5937901271 -3.34E-02
8 Broy./Diag. 0.40E+00 7.5 0.00157647 -4911.6065091189 -1.27E-02
9 Broy./Diag. 0.40E+00 7.8 0.00040960 -4911.5954445893 1.11E-02
10 Broy./Diag. 0.40E+00 7.3 0.00036925 -4911.5965820399 -1.14E-03
11 Broy./Diag. 0.40E+00 7.3 0.00014060 -4911.5954502735 1.13E-03
12 Broy./Diag. 0.40E+00 7.7 0.00015072 -4911.5952122624 2.38E-04
13 Broy./Diag. 0.40E+00 6.9 0.00017314 -4911.5959914036 -7.79E-04
14 Broy./Diag. 0.40E+00 7.9 0.00018292 -4911.5951118254 8.80E-04
15 Broy./Diag. 0.40E+00 7.0 0.00010757 -4911.5948876231 2.24E-04
16 Broy./Diag. 0.40E+00 7.3 0.00006339 -4911.5948170352 7.06E-05
17 Broy./Diag. 0.40E+00 7.2 0.00002866 -4911.5949495314 -1.32E-04
18 Broy./Diag. 0.40E+00 6.7 0.00002476 -4911.5946922855 2.57E-04
19 Broy./Diag. 0.40E+00 7.1 0.00003033 -4911.5946976914 -5.41E-06
20 Broy./Diag. 0.40E+00 7.3 0.00002375 -4911.5946928450 4.85E-06
21 Broy./Diag. 0.40E+00 7.3 0.00002626 -4911.5946356126 5.72E-05
22 Broy./Diag. 0.40E+00 7.1 0.00001221 -4911.5946039328 3.17E-05
23 Broy./Diag. 0.40E+00 6.7 0.00000511 -4911.5946738914 -7.00E-05
24 Broy./Diag. 0.40E+00 7.2 0.00000423 -4911.5946160958 5.78E-05
25 Broy./Diag. 0.40E+00 7.5 0.00000511 -4911.5946416658 -2.56E-05
26 Broy./Diag. 0.40E+00 8.0 0.00000565 -4911.5946308215 1.08E-05
27 Broy./Diag. 0.40E+00 7.3 0.00000600 -4911.5946353723 -4.55E-06
28 Broy./Diag. 0.40E+00 6.9 0.00000385 -4911.5946297928 5.58E-06
29 Broy./Diag. 0.40E+00 7.1 0.00000221 -4911.5946497509 -2.00E-05
30 Broy./Diag. 0.40E+00 7.4 0.00000189 -4911.5946349554 1.48E-05
31 Broy./Diag. 0.40E+00 6.9 0.00000136 -4911.5946489997 -1.40E-05
32 Broy./Diag. 0.40E+00 7.3 0.00000172 -4911.5946497517 -7.52E-07
33 Broy./Diag. 0.40E+00 6.9 0.00000276 -4911.5946542823 -4.53E-06
34 Broy./Diag. 0.40E+00 7.4 0.00000217 -4911.5946534894 7.93E-07
35 Broy./Diag. 0.40E+00 7.1 0.00000088 -4911.5946640754 -1.06E-05
*** SCF run converged in 35 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008235030108
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.73279246305356
Hartree energy: 1781.42832998819995
Exchange-correlation energy: -779.42984260055414
Electronic entropic energy: -0.23560372809715
Fermi energy: 0.08818937353248
Total energy: -4911.59466407543005
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.594662778516067
MD| ***************************************************************************
MD| Step number 144
MD| Time [fs] 288.000000
MD| Conserved quantity [hartree] -0.491122925676E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 270.038128 296.979074
MD| Energy drift per atom [K] 0.187457725377E+03 0.112255004271E+03
MD| Potential energy [hartree] -0.491159466278E+04 -0.491164038180E+04
MD| Kinetic energy [hartree] 0.365406014545E+00 0.374884217069E+00
MD| Temperature [K] 973.721144 998.978326
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.01569272 -4911.5969318872 -4.91E+03
2 Broy./Diag. 0.40E+00 7.5 0.03956840 -4911.6158621749 -1.89E-02
3 Broy./Diag. 0.40E+00 7.5 0.05870647 -4911.6192801859 -3.42E-03
4 Broy./Diag. 0.40E+00 6.9 0.03290850 -4911.5348608551 8.44E-02
5 Broy./Diag. 0.40E+00 6.9 0.00853062 -4911.6308496898 -9.60E-02
6 Broy./Diag. 0.40E+00 7.5 0.00640144 -4911.5795863409 5.13E-02
7 Broy./Diag. 0.40E+00 7.7 0.00363613 -4911.5941806642 -1.46E-02
8 Broy./Diag. 0.40E+00 6.9 0.00165267 -4911.6131721508 -1.90E-02
9 Broy./Diag. 0.40E+00 7.3 0.00031956 -4911.5991024499 1.41E-02
10 Broy./Diag. 0.40E+00 7.0 0.00039601 -4911.6005942764 -1.49E-03
11 Broy./Diag. 0.40E+00 7.3 0.00026811 -4911.5992823047 1.31E-03
12 Broy./Diag. 0.40E+00 7.3 0.00017674 -4911.5993743567 -9.21E-05
13 Broy./Diag. 0.40E+00 6.7 0.00008334 -4911.5993947336 -2.04E-05
14 Broy./Diag. 0.40E+00 7.3 0.00008286 -4911.5997834544 -3.89E-04
15 Broy./Diag. 0.40E+00 7.3 0.00005826 -4911.5987790843 1.00E-03
16 Broy./Diag. 0.40E+00 6.9 0.00007294 -4911.5993972274 -6.18E-04
17 Broy./Diag. 0.40E+00 7.3 0.00007023 -4911.5990662900 3.31E-04
18 Broy./Diag. 0.40E+00 7.1 0.00003808 -4911.5990881977 -2.19E-05
19 Broy./Diag. 0.40E+00 7.5 0.00002111 -4911.5991109194 -2.27E-05
20 Broy./Diag. 0.40E+00 7.0 0.00001213 -4911.5991259657 -1.50E-05
21 Broy./Diag. 0.40E+00 7.1 0.00001097 -4911.5990001641 1.26E-04
22 Broy./Diag. 0.40E+00 7.1 0.00000841 -4911.5990785013 -7.83E-05
23 Broy./Diag. 0.40E+00 7.1 0.00000793 -4911.5990674771 1.10E-05
24 Broy./Diag. 0.40E+00 7.4 0.00000961 -4911.5990486614 1.88E-05
25 Broy./Diag. 0.40E+00 6.9 0.00000670 -4911.5990547591 -6.10E-06
26 Broy./Diag. 0.40E+00 7.0 0.00000366 -4911.5990710586 -1.63E-05
27 Broy./Diag. 0.40E+00 6.7 0.00000274 -4911.5990366378 3.44E-05
28 Broy./Diag. 0.40E+00 7.3 0.00000248 -4911.5990643562 -2.77E-05
29 Broy./Diag. 0.40E+00 7.3 0.00000292 -4911.5990590620 5.29E-06
30 Broy./Diag. 0.40E+00 6.8 0.00000279 -4911.5990580465 1.02E-06
31 Broy./Diag. 0.40E+00 7.1 0.00000235 -4911.5990618844 -3.84E-06
32 Broy./Diag. 0.40E+00 7.2 0.00000160 -4911.5990684454 -6.56E-06
33 Broy./Diag. 0.40E+00 6.9 0.00000127 -4911.5990601381 8.31E-06
34 Broy./Diag. 0.40E+00 7.0 0.00000110 -4911.5990725696 -1.24E-05
35 Broy./Diag. 0.40E+00 7.7 0.00000090 -4911.5990700908 2.48E-06
*** SCF run converged in 35 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008210675692
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.72401798192050
Hartree energy: 1781.43063986031098
Exchange-correlation energy: -779.42804922698463
Electronic entropic energy: -0.23533831461997
Fermi energy: 0.08819685234267
Total energy: -4911.59907009075596
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.599071999724401
MD| ***************************************************************************
MD| Step number 145
MD| Time [fs] 290.000000
MD| Conserved quantity [hartree] -0.491124572367E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 258.924732 296.716630
MD| Energy drift per atom [K] 0.153248309651E+03 0.112537716722E+03
MD| Potential energy [hartree] -0.491159907200E+04 -0.491164009690E+04
MD| Kinetic energy [hartree] 0.353348330557E+00 0.374735693714E+00
MD| Temperature [K] 941.590250 998.582546
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.02007201 -4911.6008978066 -4.91E+03
2 Broy./Diag. 0.40E+00 7.3 0.05243377 -4911.5994872248 1.41E-03
3 Broy./Diag. 0.40E+00 6.9 0.07290604 -4911.6569272107 -5.74E-02
4 Broy./Diag. 0.40E+00 7.4 0.03744227 -4911.5133058995 1.44E-01
5 Broy./Diag. 0.40E+00 7.5 0.00830533 -4911.6281802168 -1.15E-01
6 Broy./Diag. 0.40E+00 6.8 0.00587963 -4911.5907861026 3.74E-02
7 Broy./Diag. 0.40E+00 7.3 0.00425258 -4911.5983657371 -7.58E-03
8 Broy./Diag. 0.40E+00 7.3 0.00230296 -4911.6161260448 -1.78E-02
9 Broy./Diag. 0.40E+00 7.4 0.00042405 -4911.6026684862 1.35E-02
10 Broy./Diag. 0.40E+00 7.1 0.00034764 -4911.6037473028 -1.08E-03
11 Broy./Diag. 0.40E+00 7.6 0.00031622 -4911.6035044483 2.43E-04
12 Broy./Diag. 0.40E+00 7.8 0.00029582 -4911.6033845122 1.20E-04
13 Broy./Diag. 0.40E+00 6.9 0.00015312 -4911.6027455052 6.39E-04
14 Broy./Diag. 0.40E+00 6.7 0.00010036 -4911.6037725132 -1.03E-03
15 Broy./Diag. 0.40E+00 7.5 0.00010981 -4911.6032404023 5.32E-04
16 Broy./Diag. 0.40E+00 7.1 0.00008964 -4911.6027757906 4.65E-04
17 Broy./Diag. 0.40E+00 7.5 0.00003399 -4911.6034461224 -6.70E-04
18 Broy./Diag. 0.40E+00 7.3 0.00002309 -4911.6032246838 2.21E-04
19 Broy./Diag. 0.40E+00 7.1 0.00002143 -4911.6031831254 4.16E-05
20 Broy./Diag. 0.40E+00 7.6 0.00001722 -4911.6033171476 -1.34E-04
21 Broy./Diag. 0.40E+00 6.8 0.00001958 -4911.6032233699 9.38E-05
22 Broy./Diag. 0.40E+00 7.1 0.00001434 -4911.6031467923 7.66E-05
23 Broy./Diag. 0.40E+00 6.9 0.00000577 -4911.6032588849 -1.12E-04
24 Broy./Diag. 0.40E+00 6.9 0.00000533 -4911.6032081627 5.07E-05
25 Broy./Diag. 0.40E+00 7.2 0.00000425 -4911.6032137434 -5.58E-06
26 Broy./Diag. 0.40E+00 7.3 0.00000512 -4911.6032288112 -1.51E-05
27 Broy./Diag. 0.40E+00 7.0 0.00000495 -4911.6032181683 1.06E-05
28 Broy./Diag. 0.40E+00 7.1 0.00000382 -4911.6031988471 1.93E-05
29 Broy./Diag. 0.40E+00 7.1 0.00000240 -4911.6032285716 -2.97E-05
30 Broy./Diag. 0.40E+00 6.6 0.00000158 -4911.6032144857 1.41E-05
31 Broy./Diag. 0.40E+00 7.0 0.00000141 -4911.6032123715 2.11E-06
32 Broy./Diag. 0.40E+00 7.0 0.00000140 -4911.6032229856 -1.06E-05
33 Broy./Diag. 0.40E+00 6.9 0.00000158 -4911.6032163658 6.62E-06
34 Broy./Diag. 0.40E+00 7.0 0.00000171 -4911.6032129285 3.44E-06
35 Broy./Diag. 0.40E+00 7.2 0.00000122 -4911.6032264658 -1.35E-05
36 Broy./Diag. 0.40E+00 7.3 0.00000080 -4911.6032195068 6.96E-06
*** SCF run converged in 36 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008189843848
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.71130525458966
Hartree energy: 1781.43603928750599
Exchange-correlation energy: -779.42517944732469
Electronic entropic energy: -0.23504399703727
Fermi energy: 0.08819168859102
Total energy: -4911.60321950683010
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.603221132065300
MD| ***************************************************************************
MD| Step number 146
MD| Time [fs] 292.000000
MD| Conserved quantity [hartree] -0.491123420341E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 266.197112 296.507593
MD| Energy drift per atom [K] 0.177181245500E+03 0.112980480617E+03
MD| Potential energy [hartree] -0.491160322113E+04 -0.491163984433E+04
MD| Kinetic energy [hartree] 0.369017723543E+00 0.374696529534E+00
MD| Temperature [K] 983.345500 998.478183
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.02616620 -4911.6036243621 -4.91E+03
2 Broy./Diag. 0.40E+00 6.9 0.05548373 -4911.6158978246 -1.23E-02
3 Broy./Diag. 0.40E+00 7.0 0.07739844 -4911.6356480682 -1.98E-02
4 Broy./Diag. 0.40E+00 6.9 0.04173661 -4911.5143781324 1.21E-01
5 Broy./Diag. 0.40E+00 7.0 0.01088524 -4911.6417982831 -1.27E-01
6 Broy./Diag. 0.40E+00 7.0 0.00548630 -4911.5903049877 5.15E-02
7 Broy./Diag. 0.40E+00 7.6 0.00494547 -4911.5994483076 -9.14E-03
8 Broy./Diag. 0.40E+00 6.8 0.00281890 -4911.6209874132 -2.15E-02
9 Broy./Diag. 0.40E+00 6.8 0.00058199 -4911.6059584788 1.50E-02
10 Broy./Diag. 0.40E+00 6.8 0.00053160 -4911.6061020241 -1.44E-04
11 Broy./Diag. 0.40E+00 6.9 0.00044915 -4911.6059705392 1.31E-04
12 Broy./Diag. 0.40E+00 7.1 0.00032356 -4911.6066708432 -7.00E-04
13 Broy./Diag. 0.40E+00 6.8 0.00013977 -4911.6053504260 1.32E-03
14 Broy./Diag. 0.40E+00 7.4 0.00014559 -4911.6062945899 -9.44E-04
15 Broy./Diag. 0.40E+00 7.0 0.00014702 -4911.6064602919 -1.66E-04
16 Broy./Diag. 0.40E+00 7.2 0.00010534 -4911.6055541927 9.06E-04
17 Broy./Diag. 0.40E+00 7.1 0.00006864 -4911.6060916089 -5.37E-04
18 Broy./Diag. 0.40E+00 7.5 0.00009862 -4911.6062270935 -1.35E-04
19 Broy./Diag. 0.40E+00 7.2 0.00008036 -4911.6063016678 -7.46E-05
20 Broy./Diag. 0.40E+00 7.1 0.00004000 -4911.6059382531 3.63E-04
21 Broy./Diag. 0.40E+00 7.1 0.00004083 -4911.6061036154 -1.65E-04
22 Broy./Diag. 0.40E+00 7.8 0.00003211 -4911.6062409620 -1.37E-04
23 Broy./Diag. 0.40E+00 7.5 0.00001908 -4911.6060403148 2.01E-04
24 Broy./Diag. 0.40E+00 7.3 0.00002540 -4911.6060694993 -2.92E-05
25 Broy./Diag. 0.40E+00 6.9 0.00002351 -4911.6060937044 -2.42E-05
26 Broy./Diag. 0.40E+00 6.7 0.00001163 -4911.6061798876 -8.62E-05
27 Broy./Diag. 0.40E+00 6.9 0.00001311 -4911.6061078049 7.21E-05
28 Broy./Diag. 0.40E+00 7.0 0.00001025 -4911.6060705765 3.72E-05
29 Broy./Diag. 0.40E+00 7.3 0.00000603 -4911.6061326396 -6.21E-05
30 Broy./Diag. 0.40E+00 7.1 0.00000833 -4911.6061170980 1.55E-05
31 Broy./Diag. 0.40E+00 6.9 0.00000834 -4911.6061099877 7.11E-06
32 Broy./Diag. 0.40E+00 7.5 0.00000459 -4911.6060860560 2.39E-05
33 Broy./Diag. 0.40E+00 7.1 0.00000497 -4911.6061144171 -2.84E-05
34 Broy./Diag. 0.40E+00 7.5 0.00000462 -4911.6061263554 -1.19E-05
35 Broy./Diag. 0.40E+00 7.3 0.00000254 -4911.6060997990 2.66E-05
36 Broy./Diag. 0.40E+00 7.1 0.00000309 -4911.6061078214 -8.02E-06
37 Broy./Diag. 0.40E+00 7.1 0.00000346 -4911.6061098168 -2.00E-06
38 Broy./Diag. 0.40E+00 7.4 0.00000216 -4911.6061185201 -8.70E-06
39 Broy./Diag. 0.40E+00 7.1 0.00000180 -4911.6061067890 1.17E-05
40 Broy./Diag. 0.40E+00 7.0 0.00000199 -4911.6061043589 2.43E-06
41 Broy./Diag. 0.40E+00 7.3 0.00000133 -4911.6061152312 -1.09E-05
42 Broy./Diag. 0.40E+00 7.1 0.00000154 -4911.6061107823 4.45E-06
43 Broy./Diag. 0.40E+00 7.7 0.00000170 -4911.6061104124 3.70E-07
44 Broy./Diag. 0.40E+00 7.3 0.00000117 -4911.6061069615 3.45E-06
45 Broy./Diag. 0.40E+00 7.3 0.00000094 -4911.6061126601 -5.70E-06
*** SCF run converged in 45 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008175771167
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.70181873037109
Hartree energy: 1781.44036059560790
Exchange-correlation energy: -779.42320085202323
Electronic entropic energy: -0.23475038408450
Fermi energy: 0.08818583455935
Total energy: -4911.60611266011892
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.606111916154077
MD| ***************************************************************************
MD| Step number 147
MD| Time [fs] 294.000000
MD| Conserved quantity [hartree] -0.491124072731E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 330.285955 296.737377
MD| Energy drift per atom [K] 0.163628063613E+03 0.113325021998E+03
MD| Potential energy [hartree] -0.491160611192E+04 -0.491163961486E+04
MD| Kinetic energy [hartree] 0.365384603130E+00 0.374633183096E+00
MD| Temperature [K] 973.664088 998.309380
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.03228966 -4911.6053570673 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.04428108 -4911.6410853269 -3.57E-02
3 Broy./Diag. 0.40E+00 7.1 0.06583846 -4911.5850676135 5.60E-02
4 Broy./Diag. 0.40E+00 7.0 0.04177756 -4911.5378837740 4.72E-02
5 Broy./Diag. 0.40E+00 7.3 0.01491442 -4911.6556605031 -1.18E-01
6 Broy./Diag. 0.40E+00 7.1 0.00590421 -4911.5854404428 7.02E-02
7 Broy./Diag. 0.40E+00 6.9 0.00553750 -4911.6005116913 -1.51E-02
8 Broy./Diag. 0.40E+00 6.9 0.00310193 -4911.6224428148 -2.19E-02
9 Broy./Diag. 0.40E+00 6.7 0.00070171 -4911.6078333072 1.46E-02
10 Broy./Diag. 0.40E+00 7.2 0.00076393 -4911.6073858318 4.47E-04
11 Broy./Diag. 0.40E+00 7.3 0.00058978 -4911.6071915951 1.94E-04
12 Broy./Diag. 0.40E+00 6.9 0.00034491 -4911.6084784343 -1.29E-03
13 Broy./Diag. 0.40E+00 7.9 0.00017901 -4911.6067765450 1.70E-03
14 Broy./Diag. 0.40E+00 6.9 0.00021079 -4911.6076786316 -9.02E-04
15 Broy./Diag. 0.40E+00 7.0 0.00018617 -4911.6086350598 -9.56E-04
16 Broy./Diag. 0.40E+00 7.0 0.00010812 -4911.6075929813 1.04E-03
17 Broy./Diag. 0.40E+00 7.1 0.00016264 -4911.6075692541 2.37E-05
18 Broy./Diag. 0.40E+00 7.5 0.00014022 -4911.6076406589 -7.14E-05
19 Broy./Diag. 0.40E+00 7.5 0.00008734 -4911.6082269639 -5.86E-04
20 Broy./Diag. 0.40E+00 6.9 0.00008565 -4911.6077610348 4.66E-04
21 Broy./Diag. 0.40E+00 7.9 0.00007266 -4911.6075599007 2.01E-04
22 Broy./Diag. 0.40E+00 7.3 0.00004139 -4911.6079858569 -4.26E-04
23 Broy./Diag. 0.40E+00 7.3 0.00004712 -4911.6079323062 5.36E-05
24 Broy./Diag. 0.40E+00 7.0 0.00004289 -4911.6079058529 2.65E-05
25 Broy./Diag. 0.40E+00 7.1 0.00002184 -4911.6077434400 1.62E-04
26 Broy./Diag. 0.40E+00 7.6 0.00002200 -4911.6078759077 -1.32E-04
27 Broy./Diag. 0.40E+00 7.1 0.00002811 -4911.6079175377 -4.16E-05
28 Broy./Diag. 0.40E+00 7.5 0.00001969 -4911.6077672627 1.50E-04
29 Broy./Diag. 0.40E+00 7.1 0.00001998 -4911.6078271205 -5.99E-05
30 Broy./Diag. 0.40E+00 7.5 0.00002416 -4911.6078430435 -1.59E-05
31 Broy./Diag. 0.40E+00 7.4 0.00001475 -4911.6079250037 -8.20E-05
32 Broy./Diag. 0.40E+00 7.1 0.00001058 -4911.6078400707 8.49E-05
33 Broy./Diag. 0.40E+00 7.5 0.00000980 -4911.6078221148 1.80E-05
34 Broy./Diag. 0.40E+00 7.3 0.00000730 -4911.6078745108 -5.24E-05
35 Broy./Diag. 0.40E+00 7.3 0.00000720 -4911.6078541928 2.03E-05
36 Broy./Diag. 0.40E+00 7.4 0.00000902 -4911.6078528937 1.30E-06
37 Broy./Diag. 0.40E+00 8.1 0.00000656 -4911.6078285640 2.43E-05
38 Broy./Diag. 0.40E+00 7.1 0.00000584 -4911.6078659229 -3.74E-05
39 Broy./Diag. 0.40E+00 7.1 0.00000643 -4911.6078742454 -8.32E-06
40 Broy./Diag. 0.40E+00 7.3 0.00000479 -4911.6078414980 3.27E-05
41 Broy./Diag. 0.40E+00 6.9 0.00000375 -4911.6078554926 -1.40E-05
42 Broy./Diag. 0.40E+00 6.9 0.00000432 -4911.6078553258 1.67E-07
43 Broy./Diag. 0.40E+00 7.3 0.00000310 -4911.6078671237 -1.18E-05
44 Broy./Diag. 0.40E+00 7.6 0.00000192 -4911.6078517102 1.54E-05
45 Broy./Diag. 0.40E+00 7.1 0.00000215 -4911.6078511759 5.34E-07
46 Broy./Diag. 0.40E+00 7.3 0.00000210 -4911.6078620055 -1.08E-05
47 Broy./Diag. 0.40E+00 7.3 0.00000192 -4911.6078560306 5.97E-06
48 Broy./Diag. 0.40E+00 6.9 0.00000234 -4911.6078570532 -1.02E-06
49 Broy./Diag. 0.40E+00 7.1 0.00000187 -4911.6078517212 5.33E-06
50 Broy./Diag. 0.40E+00 6.9 0.00000121 -4911.6078605669 -8.85E-06
51 Broy./Diag. 0.40E+00 7.5 0.00000129 -4911.6078605653 1.58E-09
52 Broy./Diag. 0.40E+00 7.7 0.00000091 -4911.6078543680 6.20E-06
*** SCF run converged in 52 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999974 -0.0000000026
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008168037882
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.69477461255474
Hartree energy: 1781.44388891605877
Exchange-correlation energy: -779.42168199845401
Electronic entropic energy: -0.23449508526630
Fermi energy: 0.08818017612858
Total energy: -4911.60785436799597
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.607858443989244
MD| ***************************************************************************
MD| Step number 148
MD| Time [fs] 296.000000
MD| Conserved quantity [hartree] -0.491124619168E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 384.400226 297.329694
MD| Energy drift per atom [K] 0.152276039105E+03 0.113588204546E+03
MD| Potential energy [hartree] -0.491160785844E+04 -0.491163940029E+04
MD| Kinetic energy [hartree] 0.361666766626E+00 0.374545572174E+00
MD| Temperature [K] 963.756927 998.075917
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.03426215 -4911.6066074029 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.03126968 -4911.6495016494 -4.29E-02
3 Broy./Diag. 0.40E+00 7.0 0.03453367 -4911.5581572882 9.13E-02
4 Broy./Diag. 0.40E+00 6.9 0.02815514 -4911.5743381444 -1.62E-02
5 Broy./Diag. 0.40E+00 6.8 0.01653534 -4911.6518437823 -7.75E-02
6 Broy./Diag. 0.40E+00 7.3 0.00835606 -4911.5770816717 7.48E-02
7 Broy./Diag. 0.40E+00 7.1 0.00520736 -4911.6028353003 -2.58E-02
8 Broy./Diag. 0.40E+00 7.2 0.00305607 -4911.6202875954 -1.75E-02
9 Broy./Diag. 0.40E+00 7.1 0.00081009 -4911.6087698946 1.15E-02
10 Broy./Diag. 0.40E+00 6.9 0.00060652 -4911.6071815304 1.59E-03
11 Broy./Diag. 0.40E+00 7.3 0.00051159 -4911.6080581584 -8.77E-04
12 Broy./Diag. 0.40E+00 7.3 0.00044421 -4911.6094303084 -1.37E-03
13 Broy./Diag. 0.40E+00 7.5 0.00027581 -4911.6074223529 2.01E-03
14 Broy./Diag. 0.40E+00 8.8 0.00024447 -4911.6083169920 -8.95E-04
15 Broy./Diag. 0.40E+00 7.4 0.00019239 -4911.6094343467 -1.12E-03
16 Broy./Diag. 0.40E+00 12.0 0.00011832 -4911.6087732299 6.61E-04
17 Broy./Diag. 0.40E+00 9.7 0.00014946 -4911.6084462124 3.27E-04
18 Broy./Diag. 0.40E+00 11.8 0.00014506 -4911.6084130483 3.32E-05
19 Broy./Diag. 0.40E+00 9.0 0.00011167 -4911.6091536868 -7.41E-04
20 Broy./Diag. 0.40E+00 6.9 0.00008978 -4911.6087982859 3.55E-04
21 Broy./Diag. 0.40E+00 7.3 0.00008217 -4911.6085558925 2.42E-04
22 Broy./Diag. 0.40E+00 6.9 0.00004363 -4911.6088869066 -3.31E-04
23 Broy./Diag. 0.40E+00 6.9 0.00004017 -4911.6089605038 -7.36E-05
24 Broy./Diag. 0.40E+00 7.3 0.00004751 -4911.6089598709 6.33E-07
25 Broy./Diag. 0.40E+00 7.0 0.00003064 -4911.6087352884 2.25E-04
26 Broy./Diag. 0.40E+00 7.5 0.00001928 -4911.6088734357 -1.38E-04
27 Broy./Diag. 0.40E+00 7.1 0.00003131 -4911.6089288008 -5.54E-05
28 Broy./Diag. 0.40E+00 7.2 0.00002404 -4911.6088126991 1.16E-04
29 Broy./Diag. 0.40E+00 7.0 0.00001437 -4911.6088393997 -2.67E-05
30 Broy./Diag. 0.40E+00 7.1 0.00002194 -4911.6088603030 -2.09E-05
31 Broy./Diag. 0.40E+00 7.3 0.00001652 -4911.6089600844 -9.98E-05
32 Broy./Diag. 0.40E+00 7.2 0.00000869 -4911.6088892206 7.09E-05
33 Broy./Diag. 0.40E+00 7.3 0.00000842 -4911.6088662575 2.30E-05
34 Broy./Diag. 0.40E+00 7.1 0.00000742 -4911.6089042897 -3.80E-05
35 Broy./Diag. 0.40E+00 7.2 0.00000474 -4911.6088990071 5.28E-06
36 Broy./Diag. 0.40E+00 6.8 0.00000882 -4911.6088974480 1.56E-06
37 Broy./Diag. 0.40E+00 8.0 0.00000774 -4911.6088648915 3.26E-05
38 Broy./Diag. 0.40E+00 7.3 0.00000497 -4911.6089061429 -4.13E-05
39 Broy./Diag. 0.40E+00 9.9 0.00000568 -4911.6089185600 -1.24E-05
40 Broy./Diag. 0.40E+00 8.7 0.00000484 -4911.6088960380 2.25E-05
41 Broy./Diag. 0.40E+00 10.1 0.00000267 -4911.6088997860 -3.75E-06
42 Broy./Diag. 0.40E+00 9.0 0.00000322 -4911.6089015132 -1.73E-06
43 Broy./Diag. 0.40E+00 6.8 0.00000301 -4911.6089146048 -1.31E-05
44 Broy./Diag. 0.40E+00 7.1 0.00000168 -4911.6089004993 1.41E-05
45 Broy./Diag. 0.40E+00 7.0 0.00000180 -4911.6088989982 1.50E-06
46 Broy./Diag. 0.40E+00 7.1 0.00000196 -4911.6089079023 -8.90E-06
47 Broy./Diag. 0.40E+00 7.8 0.00000159 -4911.6089067957 1.11E-06
48 Broy./Diag. 0.40E+00 7.3 0.00000184 -4911.6089072524 -4.57E-07
49 Broy./Diag. 0.40E+00 7.1 0.00000183 -4911.6089013503 5.90E-06
50 Broy./Diag. 0.40E+00 7.4 0.00000108 -4911.6089099379 -8.59E-06
51 Broy./Diag. 0.40E+00 7.3 0.00000106 -4911.6089106688 -7.31E-07
52 Broy./Diag. 0.40E+00 6.9 0.00000079 -4911.6089059050 4.76E-06
*** SCF run converged in 52 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008165359770
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.69022288721862
Hartree energy: 1781.44657535516944
Exchange-correlation energy: -779.42107766774711
Electronic entropic energy: -0.23428562952899
Fermi energy: 0.08817436893985
Total energy: -4911.60890590498730
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.608910279158408
MD| ***************************************************************************
MD| Step number 149
MD| Time [fs] 298.000000
MD| Conserved quantity [hartree] -0.491126820083E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 405.663868 298.056769
MD| Energy drift per atom [K] 0.106552797777E+03 0.113540987051E+03
MD| Potential energy [hartree] -0.491160891028E+04 -0.491163919566E+04
MD| Kinetic energy [hartree] 0.340709448343E+00 0.374318484095E+00
MD| Temperature [K] 907.910600 997.470781
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.03565935 -4911.6076497131 -4.91E+03
2 Broy./Diag. 0.40E+00 7.3 0.03402960 -4911.6662654664 -5.86E-02
3 Broy./Diag. 0.40E+00 6.9 0.03198014 -4911.5153128710 1.51E-01
4 Broy./Diag. 0.40E+00 7.1 0.02248203 -4911.6375717080 -1.22E-01
5 Broy./Diag. 0.40E+00 7.3 0.01227710 -4911.6202114197 1.74E-02
6 Broy./Diag. 0.40E+00 7.1 0.00593426 -4911.5860810325 3.41E-02
7 Broy./Diag. 0.40E+00 6.9 0.00491371 -4911.6078083379 -2.17E-02
8 Broy./Diag. 0.40E+00 7.5 0.00349602 -4911.6216425582 -1.38E-02
9 Broy./Diag. 0.40E+00 7.1 0.00050863 -4911.6075428550 1.41E-02
10 Broy./Diag. 0.40E+00 7.3 0.00046280 -4911.6090481661 -1.51E-03
11 Broy./Diag. 0.40E+00 7.6 0.00031993 -4911.6096890830 -6.41E-04
12 Broy./Diag. 0.40E+00 7.3 0.00034668 -4911.6091420032 5.47E-04
13 Broy./Diag. 0.40E+00 7.5 0.00022898 -4911.6083316346 8.10E-04
14 Broy./Diag. 0.40E+00 7.2 0.00030397 -4911.6091985890 -8.67E-04
15 Broy./Diag. 0.40E+00 6.9 0.00020706 -4911.6103766664 -1.18E-03
16 Broy./Diag. 0.40E+00 7.1 0.00011176 -4911.6093672866 1.01E-03
17 Broy./Diag. 0.40E+00 7.7 0.00012914 -4911.6092379943 1.29E-04
18 Broy./Diag. 0.40E+00 6.9 0.00011343 -4911.6096234045 -3.85E-04
19 Broy./Diag. 0.40E+00 7.0 0.00009304 -4911.6098530800 -2.30E-04
20 Broy./Diag. 0.40E+00 7.1 0.00012573 -4911.6095543158 2.99E-04
21 Broy./Diag. 0.40E+00 6.8 0.00009157 -4911.6092796720 2.75E-04
22 Broy./Diag. 0.40E+00 7.2 0.00003345 -4911.6097725200 -4.93E-04
23 Broy./Diag. 0.40E+00 7.1 0.00004148 -4911.6097800408 -7.52E-06
24 Broy./Diag. 0.40E+00 7.4 0.00003934 -4911.6096867645 9.33E-05
25 Broy./Diag. 0.40E+00 7.0 0.00002466 -4911.6096316761 5.51E-05
26 Broy./Diag. 0.40E+00 7.4 0.00003141 -4911.6097275696 -9.59E-05
27 Broy./Diag. 0.40E+00 7.4 0.00003827 -4911.6097996326 -7.21E-05
28 Broy./Diag. 0.40E+00 7.1 0.00001922 -4911.6096081263 1.92E-04
29 Broy./Diag. 0.40E+00 6.8 0.00001782 -4911.6096953734 -8.72E-05
30 Broy./Diag. 0.40E+00 7.4 0.00002228 -4911.6097408707 -4.55E-05
31 Broy./Diag. 0.40E+00 6.9 0.00001378 -4911.6097817520 -4.09E-05
32 Broy./Diag. 0.40E+00 7.3 0.00001348 -4911.6097443840 3.74E-05
33 Broy./Diag. 0.40E+00 6.7 0.00001099 -4911.6097151854 2.92E-05
34 Broy./Diag. 0.40E+00 6.4 0.00000596 -4911.6097715119 -5.63E-05
35 Broy./Diag. 0.40E+00 7.1 0.00000546 -4911.6097524115 1.91E-05
36 Broy./Diag. 0.40E+00 7.1 0.00000797 -4911.6097499274 2.48E-06
37 Broy./Diag. 0.40E+00 6.9 0.00000657 -4911.6097398298 1.01E-05
38 Broy./Diag. 0.40E+00 7.6 0.00000834 -4911.6097639421 -2.41E-05
39 Broy./Diag. 0.40E+00 7.0 0.00000814 -4911.6097858941 -2.20E-05
40 Broy./Diag. 0.40E+00 7.3 0.00000460 -4911.6097538103 3.21E-05
41 Broy./Diag. 0.40E+00 7.3 0.00000354 -4911.6097666116 -1.28E-05
42 Broy./Diag. 0.40E+00 7.3 0.00000355 -4911.6097689388 -2.33E-06
43 Broy./Diag. 0.40E+00 7.3 0.00000284 -4911.6097774864 -8.55E-06
44 Broy./Diag. 0.40E+00 7.1 0.00000266 -4911.6097698289 7.66E-06
45 Broy./Diag. 0.40E+00 7.3 0.00000241 -4911.6097645781 5.25E-06
46 Broy./Diag. 0.40E+00 7.7 0.00000186 -4911.6097765910 -1.20E-05
47 Broy./Diag. 0.40E+00 7.1 0.00000184 -4911.6097726595 3.93E-06
48 Broy./Diag. 0.40E+00 7.4 0.00000192 -4911.6097743080 -1.65E-06
49 Broy./Diag. 0.40E+00 7.3 0.00000184 -4911.6097712114 3.10E-06
50 Broy./Diag. 0.40E+00 6.9 0.00000177 -4911.6097765760 -5.36E-06
51 Broy./Diag. 0.40E+00 7.1 0.00000162 -4911.6097812720 -4.70E-06
52 Broy./Diag. 0.40E+00 7.6 0.00000085 -4911.6097738435 7.43E-06
*** SCF run converged in 52 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008164565045
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.69091744393018
Hartree energy: 1781.44650511196915
Exchange-correlation energy: -779.42271587404946
Electronic entropic energy: -0.23413967907509
Fermi energy: 0.08817188042931
Total energy: -4911.60977384347370
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.609780707628488
MD| ***************************************************************************
MD| Step number 150
MD| Time [fs] 300.000000
MD| Conserved quantity [hartree] -0.491127264852E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 382.243589 298.618014
MD| Energy drift per atom [K] 0.973128843895E+02 0.113432799700E+03
MD| Potential energy [hartree] -0.491160978071E+04 -0.491163899956E+04
MD| Kinetic energy [hartree] 0.337132189692E+00 0.374070575465E+00
MD| Temperature [K] 898.378046 996.810163
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.03707274 -4911.6084439019 -4.91E+03
2 Broy./Diag. 0.40E+00 7.3 0.03886265 -4911.6939713248 -8.55E-02
3 Broy./Diag. 0.40E+00 7.1 0.04103957 -4911.4286532349 2.65E-01
4 Broy./Diag. 0.40E+00 7.1 0.03228821 -4911.6868813627 -2.58E-01
5 Broy./Diag. 0.40E+00 7.1 0.01707859 -4911.5987115208 8.82E-02
6 Broy./Diag. 0.40E+00 6.9 0.00609227 -4911.6068231727 -8.11E-03
7 Broy./Diag. 0.40E+00 7.5 0.00417209 -4911.6040669000 2.76E-03
8 Broy./Diag. 0.40E+00 7.1 0.00313468 -4911.6219779309 -1.79E-02
9 Broy./Diag. 0.40E+00 6.9 0.00087238 -4911.6079936031 1.40E-02
10 Broy./Diag. 0.40E+00 7.1 0.00052660 -4911.6084652889 -4.72E-04
11 Broy./Diag. 0.40E+00 6.9 0.00044886 -4911.6103748998 -1.91E-03
12 Broy./Diag. 0.40E+00 7.1 0.00043760 -4911.6090349362 1.34E-03
13 Broy./Diag. 0.40E+00 7.1 0.00027300 -4911.6093764613 -3.42E-04
14 Broy./Diag. 0.40E+00 7.1 0.00028025 -4911.6094719438 -9.55E-05
15 Broy./Diag. 0.40E+00 7.5 0.00023963 -4911.6108648823 -1.39E-03
16 Broy./Diag. 0.40E+00 7.8 0.00013778 -4911.6100096315 8.55E-04
17 Broy./Diag. 0.40E+00 7.3 0.00014357 -4911.6097560395 2.54E-04
18 Broy./Diag. 0.40E+00 7.0 0.00015509 -4911.6104795832 -7.24E-04
19 Broy./Diag. 0.40E+00 7.3 0.00011765 -4911.6103672677 1.12E-04
20 Broy./Diag. 0.40E+00 7.5 0.00008071 -4911.6104738236 -1.07E-04
21 Broy./Diag. 0.40E+00 7.7 0.00009657 -4911.6101725018 3.01E-04
22 Broy./Diag. 0.40E+00 6.9 0.00005128 -4911.6105513063 -3.79E-04
23 Broy./Diag. 0.40E+00 7.3 0.00003861 -4911.6105892342 -3.79E-05
24 Broy./Diag. 0.40E+00 7.6 0.00005143 -4911.6104312639 1.58E-04
25 Broy./Diag. 0.40E+00 7.2 0.00003586 -4911.6105012057 -6.99E-05
26 Broy./Diag. 0.40E+00 7.2 0.00001653 -4911.6104910880 1.01E-05
27 Broy./Diag. 0.40E+00 7.1 0.00003414 -4911.6105978426 -1.07E-04
28 Broy./Diag. 0.40E+00 7.1 0.00002676 -4911.6104670299 1.31E-04
29 Broy./Diag. 0.40E+00 6.9 0.00001259 -4911.6105235209 -5.65E-05
30 Broy./Diag. 0.40E+00 7.3 0.00002165 -4911.6105803334 -5.68E-05
31 Broy./Diag. 0.40E+00 6.9 0.00001683 -4911.6105609739 1.94E-05
32 Broy./Diag. 0.40E+00 7.1 0.00000741 -4911.6105846590 -2.37E-05
33 Broy./Diag. 0.40E+00 7.0 0.00000913 -4911.6105379225 4.67E-05
34 Broy./Diag. 0.40E+00 7.2 0.00000955 -4911.6105877567 -4.98E-05
35 Broy./Diag. 0.40E+00 7.3 0.00000533 -4911.6105754690 1.23E-05
36 Broy./Diag. 0.40E+00 7.1 0.00000950 -4911.6105712754 4.19E-06
37 Broy./Diag. 0.40E+00 7.3 0.00000927 -4911.6105825367 -1.13E-05
38 Broy./Diag. 0.40E+00 7.3 0.00000493 -4911.6105762452 6.29E-06
39 Broy./Diag. 0.40E+00 6.9 0.00000535 -4911.6106107954 -3.46E-05
40 Broy./Diag. 0.40E+00 7.3 0.00000560 -4911.6105875892 2.32E-05
41 Broy./Diag. 0.40E+00 8.2 0.00000321 -4911.6105924109 -4.82E-06
42 Broy./Diag. 0.40E+00 7.3 0.00000342 -4911.6105976530 -5.24E-06
43 Broy./Diag. 0.40E+00 7.5 0.00000361 -4911.6105984238 -7.71E-07
44 Broy./Diag. 0.40E+00 7.3 0.00000201 -4911.6106030077 -4.58E-06
45 Broy./Diag. 0.40E+00 6.9 0.00000203 -4911.6105922602 1.07E-05
46 Broy./Diag. 0.40E+00 7.1 0.00000246 -4911.6106044033 -1.21E-05
47 Broy./Diag. 0.40E+00 6.9 0.00000188 -4911.6106036538 7.49E-07
48 Broy./Diag. 0.40E+00 7.1 0.00000197 -4911.6106030996 5.54E-07
49 Broy./Diag. 0.40E+00 7.3 0.00000228 -4911.6106038801 -7.81E-07
50 Broy./Diag. 0.40E+00 7.5 0.00000130 -4911.6106014490 2.43E-06
51 Broy./Diag. 0.40E+00 6.9 0.00000119 -4911.6106097658 -8.32E-06
52 Broy./Diag. 0.40E+00 7.2 0.00000109 -4911.6106031719 6.59E-06
53 Broy./Diag. 0.40E+00 7.0 0.00000084 -4911.6106055934 -2.42E-06
*** SCF run converged in 53 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008163422117
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.68982980936289
Hartree energy: 1781.44800517826616
Exchange-correlation energy: -779.42404714589475
Electronic entropic energy: -0.23405256270590
Fermi energy: 0.08816424458261
Total energy: -4911.61060559342877
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.610610681080288
MD| ***************************************************************************
MD| Step number 151
MD| Time [fs] 302.000000
MD| Conserved quantity [hartree] -0.491127387030E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 390.553058 299.226856
MD| Energy drift per atom [K] 0.947746822176E+02 0.113309236008E+03
MD| Potential energy [hartree] -0.491161061068E+04 -0.491163881155E+04
MD| Kinetic energy [hartree] 0.336740384472E+00 0.373823355657E+00
MD| Temperature [K] 897.333978 996.151380
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.03723314 -4911.6086409267 -4.91E+03
2 Broy./Diag. 0.40E+00 7.3 0.04542436 -4911.6912485056 -8.26E-02
3 Broy./Diag. 0.40E+00 7.1 0.05692654 -4911.4110212329 2.80E-01
4 Broy./Diag. 0.40E+00 7.1 0.04143916 -4911.6860083055 -2.75E-01
5 Broy./Diag. 0.40E+00 7.1 0.01895433 -4911.5930739735 9.29E-02
6 Broy./Diag. 0.40E+00 7.3 0.00469239 -4911.6081038930 -1.50E-02
7 Broy./Diag. 0.40E+00 6.9 0.00266688 -4911.6040011768 4.10E-03
8 Broy./Diag. 0.40E+00 7.1 0.00240057 -4911.6196157031 -1.56E-02
9 Broy./Diag. 0.40E+00 7.2 0.00132395 -4911.6069976647 1.26E-02
10 Broy./Diag. 0.40E+00 7.4 0.00075919 -4911.6087561339 -1.76E-03
11 Broy./Diag. 0.40E+00 7.6 0.00060488 -4911.6104692689 -1.71E-03
12 Broy./Diag. 0.40E+00 7.6 0.00043930 -4911.6088262866 1.64E-03
13 Broy./Diag. 0.40E+00 7.1 0.00023112 -4911.6092284019 -4.02E-04
14 Broy./Diag. 0.40E+00 7.3 0.00022482 -4911.6094231733 -1.95E-04
15 Broy./Diag. 0.40E+00 6.9 0.00025533 -4911.6109487613 -1.53E-03
16 Broy./Diag. 0.40E+00 7.1 0.00022179 -4911.6100749271 8.74E-04
17 Broy./Diag. 0.40E+00 6.7 0.00021884 -4911.6099448954 1.30E-04
18 Broy./Diag. 0.40E+00 6.7 0.00019614 -4911.6107766288 -8.32E-04
19 Broy./Diag. 0.40E+00 7.3 0.00010689 -4911.6106092899 1.67E-04
20 Broy./Diag. 0.40E+00 7.5 0.00007441 -4911.6107313802 -1.22E-04
21 Broy./Diag. 0.40E+00 7.3 0.00009694 -4911.6104187481 3.13E-04
22 Broy./Diag. 0.40E+00 7.5 0.00007128 -4911.6108616020 -4.43E-04
23 Broy./Diag. 0.40E+00 7.1 0.00005653 -4911.6108904661 -2.89E-05
24 Broy./Diag. 0.40E+00 7.4 0.00006521 -4911.6107269769 1.63E-04
25 Broy./Diag. 0.40E+00 6.9 0.00003676 -4911.6108262408 -9.93E-05
26 Broy./Diag. 0.40E+00 6.9 0.00002466 -4911.6107966725 2.96E-05
27 Broy./Diag. 0.40E+00 7.1 0.00003634 -4911.6109219514 -1.25E-04
28 Broy./Diag. 0.40E+00 7.2 0.00003699 -4911.6107562406 1.66E-04
29 Broy./Diag. 0.40E+00 7.3 0.00001899 -4911.6108528268 -9.66E-05
30 Broy./Diag. 0.40E+00 7.3 0.00002883 -4911.6109173073 -6.45E-05
31 Broy./Diag. 0.40E+00 6.9 0.00001874 -4911.6108847551 3.26E-05
32 Broy./Diag. 0.40E+00 7.3 0.00001108 -4911.6109284513 -4.37E-05
33 Broy./Diag. 0.40E+00 7.1 0.00000807 -4911.6108720316 5.64E-05
34 Broy./Diag. 0.40E+00 7.1 0.00001179 -4911.6109312129 -5.92E-05
35 Broy./Diag. 0.40E+00 7.1 0.00000715 -4911.6109096481 2.16E-05
36 Broy./Diag. 0.40E+00 7.5 0.00001172 -4911.6109087272 9.21E-07
37 Broy./Diag. 0.40E+00 7.1 0.00000990 -4911.6109261488 -1.74E-05
38 Broy./Diag. 0.40E+00 6.9 0.00000641 -4911.6109139569 1.22E-05
39 Broy./Diag. 0.40E+00 6.7 0.00000428 -4911.6109544557 -4.05E-05
40 Broy./Diag. 0.40E+00 7.1 0.00000733 -4911.6109290853 2.54E-05
41 Broy./Diag. 0.40E+00 7.7 0.00000481 -4911.6109389294 -9.84E-06
42 Broy./Diag. 0.40E+00 7.3 0.00000454 -4911.6109429507 -4.02E-06
43 Broy./Diag. 0.40E+00 7.1 0.00000394 -4911.6109421046 8.46E-07
44 Broy./Diag. 0.40E+00 7.1 0.00000227 -4911.6109501622 -8.06E-06
45 Broy./Diag. 0.40E+00 7.8 0.00000138 -4911.6109367860 1.34E-05
46 Broy./Diag. 0.40E+00 7.3 0.00000301 -4911.6109506609 -1.39E-05
47 Broy./Diag. 0.40E+00 7.5 0.00000277 -4911.6109482097 2.45E-06
48 Broy./Diag. 0.40E+00 7.7 0.00000257 -4911.6109493853 -1.18E-06
49 Broy./Diag. 0.40E+00 6.9 0.00000256 -4911.6109514450 -2.06E-06
50 Broy./Diag. 0.40E+00 7.0 0.00000114 -4911.6109464963 4.95E-06
51 Broy./Diag. 0.40E+00 7.3 0.00000086 -4911.6109567290 -1.02E-05
*** SCF run converged in 51 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008162900239
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.68923642978552
Hartree energy: 1781.45009831225025
Exchange-correlation energy: -779.42592631792365
Electronic entropic energy: -0.23402423949023
Fermi energy: 0.08815284375520
Total energy: -4911.61095672895590
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.610958353757269
MD| ***************************************************************************
MD| Step number 152
MD| Time [fs] 304.000000
MD| Conserved quantity [hartree] -0.491126141892E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 375.734269 299.730194
MD| Energy drift per atom [K] 0.120641976102E+03 0.113357477719E+03
MD| Potential energy [hartree] -0.491161095835E+04 -0.491163862831E+04
MD| Kinetic energy [hartree] 0.349539432509E+00 0.373663593005E+00
MD| Temperature [K] 931.440432 995.725650
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 7.3 0.03795242 -4911.6079780960 -4.91E+03
2 Broy./Diag. 0.40E+00 7.3 0.06592364 -4911.7054196542 -9.74E-02
3 Broy./Diag. 0.40E+00 7.1 0.08386053 -4911.3549133712 3.51E-01
4 Broy./Diag. 0.40E+00 6.7 0.05219233 -4911.7047957589 -3.50E-01
5 Broy./Diag. 0.40E+00 6.9 0.01839387 -4911.5929976977 1.12E-01
6 Broy./Diag. 0.40E+00 7.3 0.00462314 -4911.6034730457 -1.05E-02
7 Broy./Diag. 0.40E+00 7.4 0.00269119 -4911.6057893156 -2.32E-03
8 Broy./Diag. 0.40E+00 7.1 0.00189535 -4911.6139794912 -8.19E-03
9 Broy./Diag. 0.40E+00 7.5 0.00041413 -4911.6070587820 6.92E-03
10 Broy./Diag. 0.40E+00 6.9 0.00040816 -4911.6087902934 -1.73E-03
11 Broy./Diag. 0.40E+00 7.5 0.00026094 -4911.6083663047 4.24E-04
12 Broy./Diag. 0.40E+00 7.1 0.00024431 -4911.6080941363 2.72E-04
13 Broy./Diag. 0.40E+00 7.1 0.00019587 -4911.6089063158 -8.12E-04
14 Broy./Diag. 0.40E+00 6.9 0.00013683 -4911.6104377255 -1.53E-03
15 Broy./Diag. 0.40E+00 7.1 0.00008804 -4911.6092276083 1.21E-03
16 Broy./Diag. 0.40E+00 7.1 0.00008299 -4911.6101184641 -8.91E-04
17 Broy./Diag. 0.40E+00 7.1 0.00006060 -4911.6102173153 -9.89E-05
18 Broy./Diag. 0.40E+00 8.1 0.00003102 -4911.6102342944 -1.70E-05
19 Broy./Diag. 0.40E+00 7.3 0.00002922 -4911.6103208156 -8.65E-05
20 Broy./Diag. 0.40E+00 7.3 0.00002562 -4911.6105250378 -2.04E-04
21 Broy./Diag. 0.40E+00 6.7 0.00001841 -4911.6103073498 2.18E-04
22 Broy./Diag. 0.40E+00 7.7 0.00001622 -4911.6104370729 -1.30E-04
23 Broy./Diag. 0.40E+00 6.9 0.00001340 -4911.6104618557 -2.48E-05
24 Broy./Diag. 0.40E+00 7.3 0.00001319 -4911.6104457968 1.61E-05
25 Broy./Diag. 0.40E+00 7.4 0.00001013 -4911.6104381856 7.61E-06
26 Broy./Diag. 0.40E+00 7.3 0.00000478 -4911.6105045105 -6.63E-05
27 Broy./Diag. 0.40E+00 7.3 0.00000495 -4911.6104550248 4.95E-05
28 Broy./Diag. 0.40E+00 7.4 0.00000402 -4911.6104710252 -1.60E-05
29 Broy./Diag. 0.40E+00 7.5 0.00000543 -4911.6104771316 -6.11E-06
30 Broy./Diag. 0.40E+00 6.9 0.00000468 -4911.6104617432 1.54E-05
31 Broy./Diag. 0.40E+00 7.5 0.00000341 -4911.6104499046 1.18E-05
32 Broy./Diag. 0.40E+00 6.9 0.00000197 -4911.6104612174 -1.13E-05
33 Broy./Diag. 0.40E+00 7.1 0.00000153 -4911.6104444407 1.68E-05
34 Broy./Diag. 0.40E+00 7.3 0.00000153 -4911.6104438000 6.41E-07
35 Broy./Diag. 0.40E+00 7.1 0.00000158 -4911.6104448667 -1.07E-06
36 Broy./Diag. 0.40E+00 7.1 0.00000194 -4911.6104428244 2.04E-06
37 Broy./Diag. 0.40E+00 7.0 0.00000170 -4911.6104331785 9.65E-06
38 Broy./Diag. 0.40E+00 7.3 0.00000100 -4911.6104377364 -4.56E-06
39 Broy./Diag. 0.40E+00 6.9 0.00000047 -4911.6104357789 1.96E-06
*** SCF run converged in 39 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008164535455
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.69348608064047
Hartree energy: 1781.45014592619873
Exchange-correlation energy: -779.42961304438415
Electronic entropic energy: -0.23411387438744
Fermi energy: 0.08813843843553
Total energy: -4911.61043577894998
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.610434152075868
MD| ***************************************************************************
MD| Step number 153
MD| Time [fs] 306.000000
MD| Conserved quantity [hartree] -0.491125377134E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 289.993330 299.666554
MD| Energy drift per atom [K] 0.136529555275E+03 0.113508929207E+03
MD| Potential energy [hartree] -0.491161043415E+04 -0.491163844403E+04
MD| Kinetic energy [hartree] 0.356662811310E+00 0.373552476785E+00
MD| Temperature [K] 950.422563 995.429551
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.03549822 -4911.6067456966 -4.91E+03
2 Broy./Diag. 0.40E+00 6.9 0.08943464 -4911.7263347970 -1.20E-01
3 Broy./Diag. 0.40E+00 6.9 0.10329657 -4911.2909335205 4.35E-01
4 Broy./Diag. 0.40E+00 7.2 0.05542542 -4911.7002474529 -4.09E-01
5 Broy./Diag. 0.40E+00 7.7 0.01754984 -4911.5982453511 1.02E-01
6 Broy./Diag. 0.40E+00 6.8 0.00584225 -4911.5992846268 -1.04E-03
7 Broy./Diag. 0.40E+00 7.1 0.00321962 -4911.6028689454 -3.58E-03
8 Broy./Diag. 0.40E+00 9.1 0.00193740 -4911.6133659834 -1.05E-02
9 Broy./Diag. 0.40E+00 6.8 0.00177633 -4911.6072851947 6.08E-03
10 Broy./Diag. 0.40E+00 11.6 0.00102335 -4911.6009218709 6.36E-03
11 Broy./Diag. 0.40E+00 8.2 0.00072136 -4911.6082940736 -7.37E-03
12 Broy./Diag. 0.40E+00 12.3 0.00035662 -4911.6070152387 1.28E-03
13 Broy./Diag. 0.40E+00 7.0 0.00031660 -4911.6071063778 -9.11E-05
14 Broy./Diag. 0.40E+00 7.5 0.00025256 -4911.6078927948 -7.86E-04
15 Broy./Diag. 0.40E+00 7.3 0.00016333 -4911.6088225299 -9.30E-04
16 Broy./Diag. 0.40E+00 7.4 0.00022093 -4911.6085329386 2.90E-04
17 Broy./Diag. 0.40E+00 7.3 0.00016214 -4911.6081098402 4.23E-04
18 Broy./Diag. 0.40E+00 7.0 0.00017457 -4911.6093368300 -1.23E-03
19 Broy./Diag. 0.40E+00 7.1 0.00009361 -4911.6090622671 2.75E-04
20 Broy./Diag. 0.40E+00 6.9 0.00005929 -4911.6091233970 -6.11E-05
21 Broy./Diag. 0.40E+00 7.3 0.00004341 -4911.6092143451 -9.09E-05
22 Broy./Diag. 0.40E+00 7.3 0.00004603 -4911.6093601499 -1.46E-04
23 Broy./Diag. 0.40E+00 7.1 0.00004057 -4911.6093371575 2.30E-05
24 Broy./Diag. 0.40E+00 7.1 0.00004782 -4911.6091618918 1.75E-04
25 Broy./Diag. 0.40E+00 6.9 0.00004089 -4911.6093672678 -2.05E-04
26 Broy./Diag. 0.40E+00 7.6 0.00001829 -4911.6093721620 -4.89E-06
27 Broy./Diag. 0.40E+00 7.0 0.00001809 -4911.6093312800 4.09E-05
28 Broy./Diag. 0.40E+00 7.3 0.00001796 -4911.6092988502 3.24E-05
29 Broy./Diag. 0.40E+00 6.7 0.00001902 -4911.6093177808 -1.89E-05
30 Broy./Diag. 0.40E+00 7.3 0.00001493 -4911.6093927693 -7.50E-05
31 Broy./Diag. 0.40E+00 8.3 0.00001409 -4911.6093129563 7.98E-05
32 Broy./Diag. 0.40E+00 7.2 0.00000655 -4911.6093165088 -3.55E-06
33 Broy./Diag. 0.40E+00 9.4 0.00000769 -4911.6093335345 -1.70E-05
34 Broy./Diag. 0.40E+00 8.9 0.00000627 -4911.6093453807 -1.18E-05
35 Broy./Diag. 0.40E+00 8.5 0.00000807 -4911.6093337615 1.16E-05
36 Broy./Diag. 0.40E+00 9.2 0.00000697 -4911.6093088113 2.50E-05
37 Broy./Diag. 0.40E+00 7.1 0.00000650 -4911.6093462704 -3.75E-05
38 Broy./Diag. 0.40E+00 6.9 0.00000266 -4911.6093380458 8.22E-06
39 Broy./Diag. 0.40E+00 7.3 0.00000355 -4911.6093308852 7.16E-06
40 Broy./Diag. 0.40E+00 7.3 0.00000227 -4911.6093251476 5.74E-06
41 Broy./Diag. 0.40E+00 7.5 0.00000373 -4911.6093314093 -6.26E-06
42 Broy./Diag. 0.40E+00 8.0 0.00000291 -4911.6093419612 -1.06E-05
43 Broy./Diag. 0.40E+00 7.3 0.00000311 -4911.6093247068 1.73E-05
44 Broy./Diag. 0.40E+00 7.3 0.00000146 -4911.6093295031 -4.80E-06
45 Broy./Diag. 0.40E+00 6.9 0.00000158 -4911.6093320873 -2.58E-06
46 Broy./Diag. 0.40E+00 7.3 0.00000099 -4911.6093346373 -2.55E-06
*** SCF run converged in 46 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008168426832
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.69509018867620
Hartree energy: 1781.45252384195146
Exchange-correlation energy: -779.43229264002730
Electronic entropic energy: -0.23431519528589
Fermi energy: 0.08810881983233
Total energy: -4911.60933463734273
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.609333411212901
MD| ***************************************************************************
MD| Step number 154
MD| Time [fs] 308.000000
MD| Conserved quantity [hartree] -0.491124017385E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 359.045085 300.052129
MD| Energy drift per atom [K] 0.164777860578E+03 0.113841844345E+03
MD| Potential energy [hartree] -0.491160933341E+04 -0.491163825500E+04
MD| Kinetic energy [hartree] 0.369159559780E+00 0.373523951350E+00
MD| Temperature [K] 983.723460 995.353538
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.03265091 -4911.6056350314 -4.91E+03
2 Broy./Diag. 0.40E+00 7.3 0.10443619 -4911.6975373906 -9.19E-02
3 Broy./Diag. 0.40E+00 7.1 0.11002494 -4911.3230289618 3.75E-01
4 Broy./Diag. 0.40E+00 6.9 0.05089095 -4911.6689348885 -3.46E-01
5 Broy./Diag. 0.40E+00 7.1 0.01674172 -4911.5932111776 7.57E-02
6 Broy./Diag. 0.40E+00 7.3 0.00662161 -4911.6027553699 -9.54E-03
7 Broy./Diag. 0.40E+00 7.2 0.00314892 -4911.5993824742 3.37E-03
8 Broy./Diag. 0.40E+00 6.9 0.00285149 -4911.6107488505 -1.14E-02
9 Broy./Diag. 0.40E+00 7.2 0.00211089 -4911.6072730182 3.48E-03
10 Broy./Diag. 0.40E+00 6.9 0.00162748 -4911.5976102668 9.66E-03
11 Broy./Diag. 0.40E+00 7.9 0.00100599 -4911.6064865991 -8.88E-03
12 Broy./Diag. 0.40E+00 6.7 0.00042233 -4911.6057256786 7.61E-04
13 Broy./Diag. 0.40E+00 7.4 0.00044452 -4911.6056790839 4.66E-05
14 Broy./Diag. 0.40E+00 6.7 0.00036560 -4911.6058908037 -2.12E-04
15 Broy./Diag. 0.40E+00 7.5 0.00039477 -4911.6067953634 -9.05E-04
16 Broy./Diag. 0.40E+00 7.2 0.00037152 -4911.6077481045 -9.53E-04
17 Broy./Diag. 0.40E+00 7.0 0.00050991 -4911.6057203496 2.03E-03
18 Broy./Diag. 0.40E+00 7.0 0.00023293 -4911.6073100582 -1.59E-03
19 Broy./Diag. 0.40E+00 7.1 0.00016822 -4911.6078527842 -5.43E-04
20 Broy./Diag. 0.40E+00 7.9 0.00011030 -4911.6079192510 -6.65E-05
21 Broy./Diag. 0.40E+00 7.0 0.00014979 -4911.6077667117 1.53E-04
22 Broy./Diag. 0.40E+00 7.5 0.00008314 -4911.6076726244 9.41E-05
23 Broy./Diag. 0.40E+00 6.7 0.00011252 -4911.6082465147 -5.74E-04
24 Broy./Diag. 0.40E+00 7.3 0.00007739 -4911.6078785081 3.68E-04
25 Broy./Diag. 0.40E+00 7.1 0.00005433 -4911.6078291728 4.93E-05
26 Broy./Diag. 0.40E+00 6.8 0.00004116 -4911.6079368768 -1.08E-04
27 Broy./Diag. 0.40E+00 7.1 0.00005971 -4911.6081070473 -1.70E-04
28 Broy./Diag. 0.40E+00 7.1 0.00005319 -4911.6080966710 1.04E-05
29 Broy./Diag. 0.40E+00 7.1 0.00004365 -4911.6079396314 1.57E-04
30 Broy./Diag. 0.40E+00 6.9 0.00003238 -4911.6081349878 -1.95E-04
31 Broy./Diag. 0.40E+00 7.0 0.00001644 -4911.6081551190 -2.01E-05
32 Broy./Diag. 0.40E+00 7.2 0.00001680 -4911.6081260395 2.91E-05
33 Broy./Diag. 0.40E+00 7.7 0.00001539 -4911.6080820374 4.40E-05
34 Broy./Diag. 0.40E+00 7.1 0.00001930 -4911.6081256893 -4.37E-05
35 Broy./Diag. 0.40E+00 7.1 0.00001835 -4911.6081837663 -5.81E-05
36 Broy./Diag. 0.40E+00 7.1 0.00001795 -4911.6081065216 7.72E-05
37 Broy./Diag. 0.40E+00 7.5 0.00000870 -4911.6081192494 -1.27E-05
38 Broy./Diag. 0.40E+00 7.0 0.00001050 -4911.6081628514 -4.36E-05
39 Broy./Diag. 0.40E+00 7.1 0.00000672 -4911.6081877610 -2.49E-05
40 Broy./Diag. 0.40E+00 6.9 0.00001125 -4911.6081719285 1.58E-05
41 Broy./Diag. 0.40E+00 7.3 0.00000885 -4911.6081346931 3.72E-05
42 Broy./Diag. 0.40E+00 7.1 0.00000750 -4911.6081874412 -5.27E-05
43 Broy./Diag. 0.40E+00 7.9 0.00000387 -4911.6081839033 3.54E-06
44 Broy./Diag. 0.40E+00 7.2 0.00000470 -4911.6081720264 1.19E-05
45 Broy./Diag. 0.40E+00 7.5 0.00000304 -4911.6081662736 5.75E-06
46 Broy./Diag. 0.40E+00 7.0 0.00000508 -4911.6081848412 -1.86E-05
47 Broy./Diag. 0.40E+00 7.0 0.00000469 -4911.6082004359 -1.56E-05
48 Broy./Diag. 0.40E+00 6.9 0.00000456 -4911.6081744029 2.60E-05
49 Broy./Diag. 0.40E+00 7.4 0.00000211 -4911.6081816121 -7.21E-06
50 Broy./Diag. 0.40E+00 7.1 0.00000181 -4911.6081896711 -8.06E-06
51 Broy./Diag. 0.40E+00 6.9 0.00000158 -4911.6081935077 -3.84E-06
52 Broy./Diag. 0.40E+00 7.3 0.00000211 -4911.6081865012 7.01E-06
53 Broy./Diag. 0.40E+00 7.3 0.00000187 -4911.6081839637 2.54E-06
54 Broy./Diag. 0.40E+00 7.7 0.00000226 -4911.6081970165 -1.31E-05
55 Broy./Diag. 0.40E+00 6.9 0.00000122 -4911.6081935477 3.47E-06
56 Broy./Diag. 0.40E+00 6.8 0.00000104 -4911.6081907810 2.77E-06
57 Broy./Diag. 0.40E+00 7.1 0.00000112 -4911.6081915425 -7.62E-07
58 Broy./Diag. 0.40E+00 7.3 0.00000115 -4911.6081957891 -4.25E-06
59 Broy./Diag. 0.40E+00 7.3 0.00000095 -4911.6081980366 -2.25E-06
*** SCF run converged in 59 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008173138529
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.68908840001495
Hartree energy: 1781.46005887733850
Exchange-correlation energy: -779.43238901754387
Electronic entropic energy: -0.23461548216493
Fermi energy: 0.08805887189636
Total energy: -4911.60819803663981
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.608198824929786
MD| ***************************************************************************
MD| Step number 155
MD| Time [fs] 310.000000
MD| Conserved quantity [hartree] -0.491123930818E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 431.295412 300.898860
MD| Energy drift per atom [K] 0.166576264794E+03 0.114182066413E+03
MD| Potential energy [hartree] -0.491160819882E+04 -0.491163806109E+04
MD| Kinetic energy [hartree] 0.368890646034E+00 0.373494059057E+00
MD| Temperature [K] 983.006868 995.273882
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.03311803 -4911.6047990406 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.10799098 -4911.6631483120 -5.83E-02
3 Broy./Diag. 0.40E+00 6.9 0.10718335 -4911.3650673546 2.98E-01
4 Broy./Diag. 0.40E+00 7.3 0.04401948 -4911.6470682702 -2.82E-01
5 Broy./Diag. 0.40E+00 6.9 0.01574715 -4911.5867965227 6.03E-02
6 Broy./Diag. 0.40E+00 7.1 0.00663886 -4911.6063588258 -1.96E-02
7 Broy./Diag. 0.40E+00 6.9 0.00330776 -4911.5958189121 1.05E-02
8 Broy./Diag. 0.40E+00 7.3 0.00327242 -4911.6083286199 -1.25E-02
9 Broy./Diag. 0.40E+00 7.3 0.00213121 -4911.6076854833 6.43E-04
10 Broy./Diag. 0.40E+00 7.4 0.00188843 -4911.5963798387 1.13E-02
11 Broy./Diag. 0.40E+00 6.9 0.00120741 -4911.6044723648 -8.09E-03
12 Broy./Diag. 0.40E+00 7.3 0.00054690 -4911.6040500223 4.22E-04
13 Broy./Diag. 0.40E+00 6.8 0.00044982 -4911.6046488114 -5.99E-04
14 Broy./Diag. 0.40E+00 7.3 0.00049432 -4911.6042691224 3.80E-04
15 Broy./Diag. 0.40E+00 7.1 0.00046944 -4911.6048097609 -5.41E-04
16 Broy./Diag. 0.40E+00 7.1 0.00051603 -4911.6068458074 -2.04E-03
17 Broy./Diag. 0.40E+00 7.3 0.00061016 -4911.6044714854 2.37E-03
18 Broy./Diag. 0.40E+00 8.2 0.00025325 -4911.6056375866 -1.17E-03
19 Broy./Diag. 0.40E+00 7.5 0.00024312 -4911.6061250219 -4.87E-04
20 Broy./Diag. 0.40E+00 7.1 0.00019400 -4911.6067674466 -6.42E-04
21 Broy./Diag. 0.40E+00 6.4 0.00022554 -4911.6065140464 2.53E-04
22 Broy./Diag. 0.40E+00 7.3 0.00009989 -4911.6060991667 4.15E-04
23 Broy./Diag. 0.40E+00 7.3 0.00013752 -4911.6068592385 -7.60E-04
24 Broy./Diag. 0.40E+00 6.9 0.00007261 -4911.6065978871 2.61E-04
25 Broy./Diag. 0.40E+00 7.1 0.00008204 -4911.6065968469 1.04E-06
26 Broy./Diag. 0.40E+00 7.3 0.00005595 -4911.6064923554 1.04E-04
27 Broy./Diag. 0.40E+00 7.1 0.00011356 -4911.6068675980 -3.75E-04
28 Broy./Diag. 0.40E+00 7.2 0.00006936 -4911.6070100247 -1.42E-04
29 Broy./Diag. 0.40E+00 7.4 0.00010331 -4911.6065967281 4.13E-04
30 Broy./Diag. 0.40E+00 7.1 0.00006029 -4911.6068933001 -2.97E-04
31 Broy./Diag. 0.40E+00 7.1 0.00003913 -4911.6069619352 -6.86E-05
32 Broy./Diag. 0.40E+00 7.7 0.00002826 -4911.6070333397 -7.14E-05
33 Broy./Diag. 0.40E+00 7.1 0.00004194 -4911.6069416127 9.17E-05
34 Broy./Diag. 0.40E+00 7.1 0.00002752 -4911.6068778200 6.38E-05
35 Broy./Diag. 0.40E+00 8.1 0.00003169 -4911.6070561896 -1.78E-04
36 Broy./Diag. 0.40E+00 7.1 0.00002814 -4911.6069787558 7.74E-05
37 Broy./Diag. 0.40E+00 6.9 0.00001807 -4911.6069740639 4.69E-06
38 Broy./Diag. 0.40E+00 7.5 0.00001998 -4911.6069871506 -1.31E-05
39 Broy./Diag. 0.40E+00 7.3 0.00002261 -4911.6070658874 -7.87E-05
40 Broy./Diag. 0.40E+00 7.2 0.00002009 -4911.6071023945 -3.65E-05
41 Broy./Diag. 0.40E+00 7.4 0.00001655 -4911.6069925404 1.10E-04
42 Broy./Diag. 0.40E+00 6.9 0.00001230 -4911.6070588426 -6.63E-05
43 Broy./Diag. 0.40E+00 7.3 0.00000622 -4911.6070643619 -5.52E-06
44 Broy./Diag. 0.40E+00 7.1 0.00000910 -4911.6070734614 -9.10E-06
45 Broy./Diag. 0.40E+00 7.6 0.00000862 -4911.6070456673 2.78E-05
46 Broy./Diag. 0.40E+00 7.1 0.00001052 -4911.6070601028 -1.44E-05
47 Broy./Diag. 0.40E+00 7.2 0.00001053 -4911.6071131511 -5.30E-05
48 Broy./Diag. 0.40E+00 7.1 0.00000961 -4911.6070765835 3.66E-05
49 Broy./Diag. 0.40E+00 7.5 0.00000493 -4911.6070833511 -6.77E-06
50 Broy./Diag. 0.40E+00 7.3 0.00000513 -4911.6070849393 -1.59E-06
51 Broy./Diag. 0.40E+00 7.3 0.00000341 -4911.6071011787 -1.62E-05
52 Broy./Diag. 0.40E+00 7.5 0.00000425 -4911.6071006598 5.19E-07
53 Broy./Diag. 0.40E+00 7.1 0.00000375 -4911.6070818413 1.88E-05
54 Broy./Diag. 0.40E+00 7.1 0.00000354 -4911.6071004790 -1.86E-05
55 Broy./Diag. 0.40E+00 6.7 0.00000222 -4911.6071004346 4.44E-08
56 Broy./Diag. 0.40E+00 6.9 0.00000310 -4911.6071022632 -1.83E-06
57 Broy./Diag. 0.40E+00 6.8 0.00000234 -4911.6070974813 4.78E-06
58 Broy./Diag. 0.40E+00 7.3 0.00000294 -4911.6071007044 -3.22E-06
59 Broy./Diag. 0.40E+00 6.8 0.00000254 -4911.6071137763 -1.31E-05
60 Broy./Diag. 0.40E+00 7.3 0.00000233 -4911.6071025154 1.13E-05
61 Broy./Diag. 0.40E+00 6.9 0.00000106 -4911.6071055035 -2.99E-06
62 Broy./Diag. 0.40E+00 7.1 0.00000104 -4911.6071056367 -1.33E-07
63 Broy./Diag. 0.40E+00 6.9 0.00000097 -4911.6071090824 -3.45E-06
*** SCF run converged in 63 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008179178208
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.67592702995626
Hartree energy: 1781.47231982145286
Exchange-correlation energy: -779.43002379274344
Electronic entropic energy: -0.23499142464190
Fermi energy: 0.08799358522763
Total energy: -4911.60710908240981
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.607114271185310
MD| ***************************************************************************
MD| Step number 156
MD| Time [fs] 312.000000
MD| Conserved quantity [hartree] -0.491124286694E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 461.373534 301.927544
MD| Energy drift per atom [K] 0.159183072601E+03 0.114470534401E+03
MD| Potential energy [hartree] -0.491160711427E+04 -0.491163786271E+04
MD| Kinetic energy [hartree] 0.364247335369E+00 0.373434785188E+00
MD| Temperature [K] 970.633537 995.115931
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 7.0 0.03109332 -4911.6039484194 -4.91E+03
2 Broy./Diag. 0.40E+00 6.8 0.10272006 -4911.6527089718 -4.88E-02
3 Broy./Diag. 0.40E+00 7.7 0.10174075 -4911.3803304702 2.72E-01
4 Broy./Diag. 0.40E+00 6.9 0.03998807 -4911.6450667233 -2.65E-01
5 Broy./Diag. 0.40E+00 7.3 0.01362112 -4911.5890926342 5.60E-02
6 Broy./Diag. 0.40E+00 7.1 0.00702661 -4911.6052646204 -1.62E-02
7 Broy./Diag. 0.40E+00 6.8 0.00329086 -4911.5937849787 1.15E-02
8 Broy./Diag. 0.40E+00 7.2 0.00323546 -4911.6068746741 -1.31E-02
9 Broy./Diag. 0.40E+00 6.9 0.00217007 -4911.6072192641 -3.45E-04
10 Broy./Diag. 0.40E+00 6.9 0.00194249 -4911.5950465916 1.22E-02
11 Broy./Diag. 0.40E+00 7.1 0.00120446 -4911.6028889374 -7.84E-03
12 Broy./Diag. 0.40E+00 7.0 0.00057388 -4911.6027882835 1.01E-04
13 Broy./Diag. 0.40E+00 6.8 0.00046451 -4911.6035746032 -7.86E-04
14 Broy./Diag. 0.40E+00 7.1 0.00049317 -4911.6030617759 5.13E-04
15 Broy./Diag. 0.40E+00 7.1 0.00046121 -4911.6034615725 -4.00E-04
16 Broy./Diag. 0.40E+00 7.2 0.00054083 -4911.6057546037 -2.29E-03
17 Broy./Diag. 0.40E+00 7.3 0.00059892 -4911.6034586769 2.30E-03
18 Broy./Diag. 0.40E+00 7.1 0.00024091 -4911.6044520514 -9.93E-04
19 Broy./Diag. 0.40E+00 7.2 0.00027547 -4911.6047550155 -3.03E-04
20 Broy./Diag. 0.40E+00 7.2 0.00023034 -4911.6056479463 -8.93E-04
21 Broy./Diag. 0.40E+00 7.5 0.00025032 -4911.6054402578 2.08E-04
22 Broy./Diag. 0.40E+00 7.0 0.00012003 -4911.6049134090 5.27E-04
23 Broy./Diag. 0.40E+00 6.9 0.00015123 -4911.6057424517 -8.29E-04
24 Broy./Diag. 0.40E+00 7.2 0.00007229 -4911.6055002250 2.42E-04
25 Broy./Diag. 0.40E+00 7.2 0.00009029 -4911.6055587341 -5.85E-05
26 Broy./Diag. 0.40E+00 7.3 0.00006300 -4911.6053899990 1.69E-04
27 Broy./Diag. 0.40E+00 7.3 0.00012283 -4911.6057433142 -3.53E-04
28 Broy./Diag. 0.40E+00 7.3 0.00007527 -4911.6059608919 -2.18E-04
29 Broy./Diag. 0.40E+00 7.8 0.00011539 -4911.6055404774 4.20E-04
30 Broy./Diag. 0.40E+00 6.8 0.00006386 -4911.6058182736 -2.78E-04
31 Broy./Diag. 0.40E+00 7.5 0.00004808 -4911.6058741295 -5.59E-05
32 Broy./Diag. 0.40E+00 7.5 0.00003330 -4911.6059832009 -1.09E-04
33 Broy./Diag. 0.40E+00 6.9 0.00005197 -4911.6059124244 7.08E-05
34 Broy./Diag. 0.40E+00 7.1 0.00003156 -4911.6057987192 1.14E-04
35 Broy./Diag. 0.40E+00 7.1 0.00003865 -4911.6060136210 -2.15E-04
36 Broy./Diag. 0.40E+00 7.2 0.00003157 -4911.6059427174 7.09E-05
37 Broy./Diag. 0.40E+00 8.3 0.00002464 -4911.6059506817 -7.96E-06
38 Broy./Diag. 0.40E+00 7.2 0.00002481 -4911.6059373556 1.33E-05
39 Broy./Diag. 0.40E+00 7.3 0.00002848 -4911.6060240667 -8.67E-05
40 Broy./Diag. 0.40E+00 6.9 0.00002302 -4911.6060862762 -6.22E-05
41 Broy./Diag. 0.40E+00 7.5 0.00001955 -4911.6059638518 1.22E-04
42 Broy./Diag. 0.40E+00 7.3 0.00001385 -4911.6060315860 -6.77E-05
43 Broy./Diag. 0.40E+00 7.2 0.00000673 -4911.6060322728 -6.87E-07
44 Broy./Diag. 0.40E+00 7.5 0.00001112 -4911.6060518976 -1.96E-05
45 Broy./Diag. 0.40E+00 7.1 0.00001178 -4911.6060249396 2.70E-05
46 Broy./Diag. 0.40E+00 7.1 0.00001298 -4911.6060292592 -4.32E-06
47 Broy./Diag. 0.40E+00 7.1 0.00001298 -4911.6060940146 -6.48E-05
48 Broy./Diag. 0.40E+00 7.2 0.00001128 -4911.6060565483 3.75E-05
49 Broy./Diag. 0.40E+00 7.3 0.00000573 -4911.6060670793 -1.05E-05
50 Broy./Diag. 0.40E+00 7.2 0.00000687 -4911.6060660427 1.04E-06
51 Broy./Diag. 0.40E+00 7.1 0.00000463 -4911.6060819854 -1.59E-05
52 Broy./Diag. 0.40E+00 7.1 0.00000543 -4911.6060873138 -5.33E-06
53 Broy./Diag. 0.40E+00 7.3 0.00000499 -4911.6060634593 2.39E-05
54 Broy./Diag. 0.40E+00 7.6 0.00000446 -4911.6060853433 -2.19E-05
55 Broy./Diag. 0.40E+00 7.3 0.00000274 -4911.6060849285 4.15E-07
56 Broy./Diag. 0.40E+00 7.3 0.00000430 -4911.6060887638 -3.84E-06
57 Broy./Diag. 0.40E+00 6.9 0.00000323 -4911.6060836031 5.16E-06
58 Broy./Diag. 0.40E+00 7.2 0.00000372 -4911.6060855118 -1.91E-06
59 Broy./Diag. 0.40E+00 7.5 0.00000332 -4911.6061020203 -1.65E-05
60 Broy./Diag. 0.40E+00 7.7 0.00000281 -4911.6060890470 1.30E-05
61 Broy./Diag. 0.40E+00 7.1 0.00000133 -4911.6060929902 -3.94E-06
62 Broy./Diag. 0.40E+00 7.1 0.00000144 -4911.6060929958 -5.69E-09
63 Broy./Diag. 0.40E+00 7.1 0.00000133 -4911.6060970057 -4.01E-06
64 Broy./Diag. 0.40E+00 7.1 0.00000190 -4911.6060969745 3.12E-08
65 Broy./Diag. 0.40E+00 7.1 0.00000174 -4911.6060919553 5.02E-06
66 Broy./Diag. 0.40E+00 7.1 0.00000187 -4911.6061010615 -9.11E-06
67 Broy./Diag. 0.40E+00 7.1 0.00000101 -4911.6060991478 1.91E-06
68 Broy./Diag. 0.40E+00 6.5 0.00000110 -4911.6060999122 -7.64E-07
69 Broy./Diag. 0.40E+00 7.4 0.00000077 -4911.6060989728 9.39E-07
*** SCF run converged in 69 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008186738826
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.65743531251928
Hartree energy: 1781.48800147606107
Exchange-correlation energy: -779.42582529512845
Electronic entropic energy: -0.23536981988025
Fermi energy: 0.08791736537040
Total energy: -4911.60609897278664
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.606104517056337
MD| ***************************************************************************
MD| Step number 157
MD| Time [fs] 314.000000
MD| Conserved quantity [hartree] -0.491124693834E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 506.006146 303.227408
MD| Energy drift per atom [K] 0.150724881389E+03 0.114701453809E+03
MD| Potential energy [hartree] -0.491160610452E+04 -0.491163766043E+04
MD| Kinetic energy [hartree] 0.359166180725E+00 0.373343902357E+00
MD| Temperature [K] 957.093454 994.873749
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.03301789 -4911.6034972826 -4.91E+03
2 Broy./Diag. 0.40E+00 6.9 0.08573814 -4911.6181382334 -1.46E-02
3 Broy./Diag. 0.40E+00 7.7 0.09019503 -4911.4610268095 1.57E-01
4 Broy./Diag. 0.40E+00 7.2 0.03898658 -4911.6406979161 -1.80E-01
5 Broy./Diag. 0.40E+00 7.3 0.01260743 -4911.5813033403 5.94E-02
6 Broy./Diag. 0.40E+00 7.1 0.00701526 -4911.6087819293 -2.75E-02
7 Broy./Diag. 0.40E+00 6.9 0.00319962 -4911.5954777105 1.33E-02
8 Broy./Diag. 0.40E+00 6.8 0.00313472 -4911.6033160679 -7.84E-03
9 Broy./Diag. 0.40E+00 6.8 0.00204545 -4911.6065944714 -3.28E-03
10 Broy./Diag. 0.40E+00 7.3 0.00190541 -4911.5960406147 1.06E-02
11 Broy./Diag. 0.40E+00 7.1 0.00119357 -4911.6021453533 -6.10E-03
12 Broy./Diag. 0.40E+00 7.5 0.00056913 -4911.6018154568 3.30E-04
13 Broy./Diag. 0.40E+00 7.7 0.00046930 -4911.6031604293 -1.34E-03
14 Broy./Diag. 0.40E+00 8.4 0.00048439 -4911.6028209448 3.39E-04
15 Broy./Diag. 0.40E+00 8.2 0.00047920 -4911.6026541075 1.67E-04
16 Broy./Diag. 0.40E+00 9.7 0.00053816 -4911.6051111049 -2.46E-03
17 Broy./Diag. 0.40E+00 10.5 0.00056511 -4911.6032638356 1.85E-03
18 Broy./Diag. 0.40E+00 10.7 0.00025001 -4911.6040613094 -7.97E-04
19 Broy./Diag. 0.40E+00 9.0 0.00029399 -4911.6040014190 5.99E-05
20 Broy./Diag. 0.40E+00 7.3 0.00023853 -4911.6049832022 -9.82E-04
21 Broy./Diag. 0.40E+00 7.0 0.00025491 -4911.6049995140 -1.63E-05
22 Broy./Diag. 0.40E+00 7.0 0.00014215 -4911.6044068798 5.93E-04
23 Broy./Diag. 0.40E+00 6.9 0.00016307 -4911.6051755090 -7.69E-04
24 Broy./Diag. 0.40E+00 7.1 0.00007824 -4911.6049540738 2.21E-04
25 Broy./Diag. 0.40E+00 7.3 0.00009980 -4911.6050944256 -1.40E-04
26 Broy./Diag. 0.40E+00 6.9 0.00007434 -4911.6048935109 2.01E-04
27 Broy./Diag. 0.40E+00 6.9 0.00013131 -4911.6051625520 -2.69E-04
28 Broy./Diag. 0.40E+00 7.3 0.00008812 -4911.6054588462 -2.96E-04
29 Broy./Diag. 0.40E+00 7.1 0.00012179 -4911.6050605183 3.98E-04
30 Broy./Diag. 0.40E+00 6.9 0.00006585 -4911.6053135687 -2.53E-04
31 Broy./Diag. 0.40E+00 6.9 0.00005289 -4911.6053413097 -2.77E-05
32 Broy./Diag. 0.40E+00 7.5 0.00003975 -4911.6054563836 -1.15E-04
33 Broy./Diag. 0.40E+00 7.1 0.00005741 -4911.6054187848 3.76E-05
34 Broy./Diag. 0.40E+00 7.5 0.00003441 -4911.6052850764 1.34E-04
35 Broy./Diag. 0.40E+00 7.3 0.00004643 -4911.6055185314 -2.33E-04
36 Broy./Diag. 0.40E+00 6.8 0.00003541 -4911.6054449927 7.35E-05
37 Broy./Diag. 0.40E+00 7.9 0.00003063 -4911.6054596267 -1.46E-05
38 Broy./Diag. 0.40E+00 7.1 0.00003128 -4911.6054418240 1.78E-05
39 Broy./Diag. 0.40E+00 7.2 0.00003410 -4911.6055284662 -8.66E-05
40 Broy./Diag. 0.40E+00 8.2 0.00002566 -4911.6056036850 -7.52E-05
41 Broy./Diag. 0.40E+00 9.1 0.00002313 -4911.6054739105 1.30E-04
42 Broy./Diag. 0.40E+00 7.0 0.00001558 -4911.6055468245 -7.29E-05
43 Broy./Diag. 0.40E+00 8.9 0.00000870 -4911.6055487468 -1.92E-06
44 Broy./Diag. 0.40E+00 9.4 0.00001405 -4911.6055690325 -2.03E-05
45 Broy./Diag. 0.40E+00 7.2 0.00001497 -4911.6055440079 2.50E-05
46 Broy./Diag. 0.40E+00 6.9 0.00001543 -4911.6055422412 1.77E-06
47 Broy./Diag. 0.40E+00 7.5 0.00001582 -4911.6056188256 -7.66E-05
48 Broy./Diag. 0.40E+00 7.9 0.00001265 -4911.6055762960 4.25E-05
49 Broy./Diag. 0.40E+00 7.3 0.00000723 -4911.6055843895 -8.09E-06
50 Broy./Diag. 0.40E+00 7.3 0.00000883 -4911.6055882198 -3.83E-06
51 Broy./Diag. 0.40E+00 7.5 0.00000601 -4911.6056045225 -1.63E-05
52 Broy./Diag. 0.40E+00 7.3 0.00000673 -4911.6056125365 -8.01E-06
53 Broy./Diag. 0.40E+00 7.1 0.00000661 -4911.6055833445 2.92E-05
54 Broy./Diag. 0.40E+00 6.6 0.00000545 -4911.6056102034 -2.69E-05
55 Broy./Diag. 0.40E+00 6.9 0.00000376 -4911.6056116572 -1.45E-06
56 Broy./Diag. 0.40E+00 6.6 0.00000582 -4911.6056134612 -1.80E-06
57 Broy./Diag. 0.40E+00 6.7 0.00000415 -4911.6056071085 6.35E-06
58 Broy./Diag. 0.40E+00 7.3 0.00000469 -4911.6056106535 -3.54E-06
59 Broy./Diag. 0.40E+00 7.0 0.00000441 -4911.6056314865 -2.08E-05
60 Broy./Diag. 0.40E+00 6.9 0.00000335 -4911.6056150974 1.64E-05
61 Broy./Diag. 0.40E+00 6.8 0.00000182 -4911.6056186318 -3.53E-06
62 Broy./Diag. 0.40E+00 7.0 0.00000200 -4911.6056204872 -1.86E-06
63 Broy./Diag. 0.40E+00 7.4 0.00000172 -4911.6056252701 -4.78E-06
64 Broy./Diag. 0.40E+00 7.3 0.00000244 -4911.6056246837 5.86E-07
65 Broy./Diag. 0.40E+00 8.1 0.00000246 -4911.6056175858 7.10E-06
66 Broy./Diag. 0.40E+00 7.3 0.00000232 -4911.6056298251 -1.22E-05
67 Broy./Diag. 0.40E+00 7.1 0.00000143 -4911.6056284296 1.40E-06
68 Broy./Diag. 0.40E+00 6.9 0.00000154 -4911.6056278775 5.52E-07
69 Broy./Diag. 0.40E+00 7.3 0.00000102 -4911.6056268058 1.07E-06
70 Broy./Diag. 0.40E+00 7.3 0.00000119 -4911.6056278547 -1.05E-06
71 Broy./Diag. 0.40E+00 7.1 0.00000100 -4911.6056321942 -4.34E-06
*** SCF run converged in 71 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008193041299
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.63584318204175
Hartree energy: 1781.50485318851520
Exchange-correlation energy: -779.42028205321367
Electronic entropic energy: -0.23570590453238
Fermi energy: 0.08783498404564
Total energy: -4911.60563219415053
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.605634585849657
MD| ***************************************************************************
MD| Step number 158
MD| Time [fs] 316.000000
MD| Conserved quantity [hartree] -0.491123065571E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 538.089865 304.713879
MD| Energy drift per atom [K] 0.184551466365E+03 0.115143542496E+03
MD| Potential energy [hartree] -0.491160563459E+04 -0.491163745774E+04
MD| Kinetic energy [hartree] 0.374978876862E+00 0.373354250297E+00
MD| Temperature [K] 999.230572 994.901324
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.0 0.03943993 -4911.6042715114 -4.91E+03
2 Broy./Diag. 0.40E+00 7.3 0.06036162 -4911.5806305309 2.36E-02
3 Broy./Diag. 0.40E+00 7.0 0.06465624 -4911.5817372745 -1.11E-03
4 Broy./Diag. 0.40E+00 7.3 0.03538707 -4911.5986137237 -1.69E-02
5 Broy./Diag. 0.40E+00 7.1 0.01408987 -4911.5824983961 1.61E-02
6 Broy./Diag. 0.40E+00 6.9 0.00635866 -4911.6134372477 -3.09E-02
7 Broy./Diag. 0.40E+00 7.0 0.00343682 -4911.5947058394 1.87E-02
8 Broy./Diag. 0.40E+00 7.4 0.00239333 -4911.6034267207 -8.72E-03
9 Broy./Diag. 0.40E+00 7.3 0.00165090 -4911.6070815625 -3.65E-03
10 Broy./Diag. 0.40E+00 7.1 0.00141416 -4911.5994330934 7.65E-03
11 Broy./Diag. 0.40E+00 6.8 0.00103606 -4911.6019468596 -2.51E-03
12 Broy./Diag. 0.40E+00 7.2 0.00051310 -4911.6027153372 -7.68E-04
13 Broy./Diag. 0.40E+00 7.1 0.00044310 -4911.6042186820 -1.50E-03
14 Broy./Diag. 0.40E+00 6.9 0.00036452 -4911.6037057173 5.13E-04
15 Broy./Diag. 0.40E+00 7.3 0.00048307 -4911.6035347959 1.71E-04
16 Broy./Diag. 0.40E+00 7.3 0.00044162 -4911.6059227864 -2.39E-03
17 Broy./Diag. 0.40E+00 7.7 0.00046246 -4911.6048427789 1.08E-03
18 Broy./Diag. 0.40E+00 7.1 0.00032549 -4911.6048737362 -3.10E-05
19 Broy./Diag. 0.40E+00 7.3 0.00023697 -4911.6049442008 -7.05E-05
20 Broy./Diag. 0.40E+00 6.9 0.00016736 -4911.6058401905 -8.96E-04
21 Broy./Diag. 0.40E+00 7.1 0.00019270 -4911.6058017159 3.85E-05
22 Broy./Diag. 0.40E+00 7.1 0.00012297 -4911.6053513693 4.50E-04
23 Broy./Diag. 0.40E+00 7.2 0.00013038 -4911.6059075743 -5.56E-04
24 Broy./Diag. 0.40E+00 7.3 0.00008694 -4911.6058464616 6.11E-05
25 Broy./Diag. 0.40E+00 7.3 0.00008427 -4911.6059134447 -6.70E-05
26 Broy./Diag. 0.40E+00 7.0 0.00009825 -4911.6057212591 1.92E-04
27 Broy./Diag. 0.40E+00 7.3 0.00010657 -4911.6060621462 -3.41E-04
28 Broy./Diag. 0.40E+00 7.2 0.00009024 -4911.6062702564 -2.08E-04
29 Broy./Diag. 0.40E+00 7.2 0.00010006 -4911.6059083770 3.62E-04
30 Broy./Diag. 0.40E+00 7.3 0.00006316 -4911.6061092372 -2.01E-04
31 Broy./Diag. 0.40E+00 7.9 0.00003756 -4911.6061701136 -6.09E-05
32 Broy./Diag. 0.40E+00 7.5 0.00004354 -4911.6062537265 -8.36E-05
33 Broy./Diag. 0.40E+00 7.2 0.00003990 -4911.6061875073 6.62E-05
34 Broy./Diag. 0.40E+00 7.1 0.00003429 -4911.6061466549 4.09E-05
35 Broy./Diag. 0.40E+00 6.8 0.00004081 -4911.6063384358 -1.92E-04
36 Broy./Diag. 0.40E+00 7.2 0.00003486 -4911.6062726468 6.58E-05
37 Broy./Diag. 0.40E+00 7.2 0.00002449 -4911.6062460944 2.66E-05
38 Broy./Diag. 0.40E+00 6.9 0.00003445 -4911.6062667176 -2.06E-05
39 Broy./Diag. 0.40E+00 7.0 0.00002566 -4911.6063560311 -8.93E-05
40 Broy./Diag. 0.40E+00 7.3 0.00002439 -4911.6063842835 -2.83E-05
41 Broy./Diag. 0.40E+00 7.1 0.00002044 -4911.6062788139 1.05E-04
42 Broy./Diag. 0.40E+00 7.4 0.00001484 -4911.6063538835 -7.51E-05
43 Broy./Diag. 0.40E+00 7.2 0.00000962 -4911.6063703058 -1.64E-05
44 Broy./Diag. 0.40E+00 7.3 0.00001612 -4911.6063743254 -4.02E-06
45 Broy./Diag. 0.40E+00 7.1 0.00001111 -4911.6063427932 3.15E-05
46 Broy./Diag. 0.40E+00 7.1 0.00001495 -4911.6063683635 -2.56E-05
47 Broy./Diag. 0.40E+00 7.1 0.00001522 -4911.6064333078 -6.49E-05
48 Broy./Diag. 0.40E+00 6.9 0.00001179 -4911.6063829200 5.04E-05
49 Broy./Diag. 0.40E+00 6.9 0.00000755 -4911.6063806097 2.31E-06
50 Broy./Diag. 0.40E+00 7.1 0.00000882 -4911.6063990134 -1.84E-05
51 Broy./Diag. 0.40E+00 8.0 0.00000549 -4911.6064188101 -1.98E-05
52 Broy./Diag. 0.40E+00 6.7 0.00000626 -4911.6064140605 4.75E-06
53 Broy./Diag. 0.40E+00 7.3 0.00000637 -4911.6063928526 2.12E-05
54 Broy./Diag. 0.40E+00 6.9 0.00000514 -4911.6064215642 -2.87E-05
55 Broy./Diag. 0.40E+00 7.3 0.00000406 -4911.6064265472 -4.98E-06
56 Broy./Diag. 0.40E+00 7.1 0.00000600 -4911.6064185671 7.98E-06
57 Broy./Diag. 0.40E+00 6.9 0.00000490 -4911.6064112496 7.32E-06
58 Broy./Diag. 0.40E+00 7.1 0.00000457 -4911.6064242268 -1.30E-05
59 Broy./Diag. 0.40E+00 8.0 0.00000441 -4911.6064412002 -1.70E-05
60 Broy./Diag. 0.40E+00 7.1 0.00000303 -4911.6064232842 1.79E-05
61 Broy./Diag. 0.40E+00 7.0 0.00000185 -4911.6064255146 -2.23E-06
62 Broy./Diag. 0.40E+00 6.8 0.00000199 -4911.6064311879 -5.67E-06
63 Broy./Diag. 0.40E+00 7.3 0.00000227 -4911.6064361612 -4.97E-06
64 Broy./Diag. 0.40E+00 7.3 0.00000248 -4911.6064313015 4.86E-06
65 Broy./Diag. 0.40E+00 7.0 0.00000263 -4911.6064261104 5.19E-06
66 Broy./Diag. 0.40E+00 6.8 0.00000218 -4911.6064398978 -1.38E-05
67 Broy./Diag. 0.40E+00 7.2 0.00000149 -4911.6064391408 7.57E-07
68 Broy./Diag. 0.40E+00 7.1 0.00000147 -4911.6064357604 3.38E-06
69 Broy./Diag. 0.40E+00 7.3 0.00000136 -4911.6064347847 9.76E-07
70 Broy./Diag. 0.40E+00 7.3 0.00000114 -4911.6064386363 -3.85E-06
71 Broy./Diag. 0.40E+00 6.2 0.00000107 -4911.6064417942 -3.16E-06
72 Broy./Diag. 0.40E+00 7.1 0.00000098 -4911.6064370606 4.73E-06
*** SCF run converged in 72 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008193204175
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.60830371956854
Hartree energy: 1781.52438901705045
Exchange-correlation energy: -779.41280979998362
Electronic entropic energy: -0.23597942452108
Fermi energy: 0.08774135097315
Total energy: -4911.60643706063729
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.606444425110567
MD| ***************************************************************************
MD| Step number 159
MD| Time [fs] 318.000000
MD| Conserved quantity [hartree] -0.491122694535E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 524.030042 306.093226
MD| Energy drift per atom [K] 0.192259600837E+03 0.115628549152E+03
MD| Potential energy [hartree] -0.491160644443E+04 -0.491163726268E+04
MD| Kinetic energy [hartree] 0.379499072377E+00 0.373392896976E+00
MD| Temperature [K] 1011.275831 995.004309
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.04075127 -4911.6063223955 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.05174999 -4911.5474048381 5.89E-02
3 Broy./Diag. 0.40E+00 8.0 0.06324580 -4911.7125050621 -1.65E-01
4 Broy./Diag. 0.40E+00 7.1 0.02793793 -4911.4951241566 2.17E-01
5 Broy./Diag. 0.40E+00 6.8 0.01190791 -4911.6246609704 -1.30E-01
6 Broy./Diag. 0.40E+00 7.0 0.00878764 -4911.5882168491 3.64E-02
7 Broy./Diag. 0.40E+00 7.4 0.00459430 -4911.6045495926 -1.63E-02
8 Broy./Diag. 0.40E+00 7.0 0.00178328 -4911.6043622109 1.87E-04
9 Broy./Diag. 0.40E+00 7.3 0.00070125 -4911.6046774719 -3.15E-04
10 Broy./Diag. 0.40E+00 7.2 0.00073007 -4911.6059447133 -1.27E-03
11 Broy./Diag. 0.40E+00 7.3 0.00047191 -4911.6029609036 2.98E-03
12 Broy./Diag. 0.40E+00 7.0 0.00044890 -4911.6065249512 -3.56E-03
13 Broy./Diag. 0.40E+00 6.9 0.00042344 -4911.6059013686 6.24E-04
14 Broy./Diag. 0.40E+00 7.5 0.00029179 -4911.6065198836 -6.19E-04
15 Broy./Diag. 0.40E+00 7.0 0.00018015 -4911.6068203322 -3.00E-04
16 Broy./Diag. 0.40E+00 6.9 0.00015755 -4911.6074360839 -6.16E-04
17 Broy./Diag. 0.40E+00 7.5 0.00014458 -4911.6083448041 -9.09E-04
18 Broy./Diag. 0.40E+00 7.4 0.00016806 -4911.6073705549 9.74E-04
19 Broy./Diag. 0.40E+00 6.8 0.00016984 -4911.6083924297 -1.02E-03
20 Broy./Diag. 0.40E+00 7.6 0.00012077 -4911.6083242678 6.82E-05
21 Broy./Diag. 0.40E+00 7.4 0.00005932 -4911.6084015674 -7.73E-05
22 Broy./Diag. 0.40E+00 7.0 0.00006394 -4911.6082793288 1.22E-04
23 Broy./Diag. 0.40E+00 6.9 0.00005348 -4911.6081484758 1.31E-04
24 Broy./Diag. 0.40E+00 6.9 0.00004759 -4911.6085519329 -4.03E-04
25 Broy./Diag. 0.40E+00 6.8 0.00004763 -4911.6082861132 2.66E-04
26 Broy./Diag. 0.40E+00 6.8 0.00003508 -4911.6083402578 -5.41E-05
27 Broy./Diag. 0.40E+00 7.1 0.00001998 -4911.6083669440 -2.67E-05
28 Broy./Diag. 0.40E+00 7.3 0.00001928 -4911.6084158991 -4.90E-05
29 Broy./Diag. 0.40E+00 6.9 0.00002309 -4911.6084399075 -2.40E-05
30 Broy./Diag. 0.40E+00 6.6 0.00002071 -4911.6082879186 1.52E-04
31 Broy./Diag. 0.40E+00 7.3 0.00002224 -4911.6084287358 -1.41E-04
32 Broy./Diag. 0.40E+00 7.5 0.00001886 -4911.6084202058 8.53E-06
33 Broy./Diag. 0.40E+00 7.2 0.00001108 -4911.6084165119 3.69E-06
34 Broy./Diag. 0.40E+00 7.5 0.00000969 -4911.6083976091 1.89E-05
35 Broy./Diag. 0.40E+00 7.1 0.00001062 -4911.6083972130 3.96E-07
36 Broy./Diag. 0.40E+00 7.1 0.00000864 -4911.6084718969 -7.47E-05
37 Broy./Diag. 0.40E+00 7.1 0.00001016 -4911.6084166748 5.52E-05
38 Broy./Diag. 0.40E+00 6.6 0.00001025 -4911.6084230148 -6.34E-06
39 Broy./Diag. 0.40E+00 7.2 0.00000631 -4911.6084290202 -6.01E-06
40 Broy./Diag. 0.40E+00 6.8 0.00000544 -4911.6084513287 -2.23E-05
41 Broy./Diag. 0.40E+00 7.0 0.00000640 -4911.6084522374 -9.09E-07
42 Broy./Diag. 0.40E+00 7.1 0.00000520 -4911.6084138232 3.84E-05
43 Broy./Diag. 0.40E+00 7.6 0.00000542 -4911.6084544080 -4.06E-05
44 Broy./Diag. 0.40E+00 7.0 0.00000503 -4911.6084548767 -4.69E-07
45 Broy./Diag. 0.40E+00 7.3 0.00000331 -4911.6084541546 7.22E-07
46 Broy./Diag. 0.40E+00 7.7 0.00000269 -4911.6084448094 9.35E-06
47 Broy./Diag. 0.40E+00 7.1 0.00000278 -4911.6084480795 -3.27E-06
48 Broy./Diag. 0.40E+00 7.5 0.00000271 -4911.6084681047 -2.00E-05
49 Broy./Diag. 0.40E+00 7.1 0.00000328 -4911.6084480995 2.00E-05
50 Broy./Diag. 0.40E+00 7.2 0.00000318 -4911.6084513616 -3.26E-06
51 Broy./Diag. 0.40E+00 7.1 0.00000216 -4911.6084558172 -4.46E-06
52 Broy./Diag. 0.40E+00 6.9 0.00000168 -4911.6084631351 -7.32E-06
53 Broy./Diag. 0.40E+00 7.6 0.00000161 -4911.6084623212 8.14E-07
54 Broy./Diag. 0.40E+00 7.7 0.00000147 -4911.6084523282 9.99E-06
55 Broy./Diag. 0.40E+00 6.7 0.00000150 -4911.6084643715 -1.20E-05
56 Broy./Diag. 0.40E+00 7.4 0.00000145 -4911.6084634452 9.26E-07
57 Broy./Diag. 0.40E+00 7.1 0.00000118 -4911.6084623644 1.08E-06
58 Broy./Diag. 0.40E+00 7.4 0.00000100 -4911.6084592007 3.16E-06
*** SCF run converged in 58 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008186192408
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.57596735525431
Hartree energy: 1781.54611668088819
Exchange-correlation energy: -779.40401933560929
Electronic entropic energy: -0.23618325244158
Fermi energy: 0.08764194140508
Total energy: -4911.60845920072461
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.608467724243383
MD| ***************************************************************************
MD| Step number 160
MD| Time [fs] 320.000000
MD| Conserved quantity [hartree] -0.491124173984E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 422.677441 306.821877
MD| Energy drift per atom [K] 0.161524565927E+03 0.115915399257E+03
MD| Potential energy [hartree] -0.491160846772E+04 -0.491163708272E+04
MD| Kinetic energy [hartree] 0.366727880131E+00 0.373351240621E+00
MD| Temperature [K] 977.243605 994.893304
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.0 0.03724717 -4911.6098142683 -4.91E+03
2 Broy./Diag. 0.40E+00 7.7 0.04095061 -4911.5215478613 8.83E-02
3 Broy./Diag. 0.40E+00 7.5 0.04875931 -4911.8175887359 -2.96E-01
4 Broy./Diag. 0.40E+00 7.5 0.02803217 -4911.4474327289 3.70E-01
5 Broy./Diag. 0.40E+00 6.8 0.01156131 -4911.6258803571 -1.78E-01
6 Broy./Diag. 0.40E+00 7.4 0.00690933 -4911.6015358116 2.43E-02
7 Broy./Diag. 0.40E+00 7.2 0.00379028 -4911.6066998446 -5.16E-03
8 Broy./Diag. 0.40E+00 7.2 0.00170736 -4911.6088669513 -2.17E-03
9 Broy./Diag. 0.40E+00 7.6 0.00140858 -4911.6090095194 -1.43E-04
10 Broy./Diag. 0.40E+00 7.3 0.00085926 -4911.6106454837 -1.64E-03
11 Broy./Diag. 0.40E+00 7.9 0.00066444 -4911.6057620115 4.88E-03
12 Broy./Diag. 0.40E+00 7.3 0.00045040 -4911.6101357285 -4.37E-03
13 Broy./Diag. 0.40E+00 6.6 0.00034687 -4911.6099069735 2.29E-04
14 Broy./Diag. 0.40E+00 7.6 0.00027934 -4911.6101272084 -2.20E-04
15 Broy./Diag. 0.40E+00 7.2 0.00027584 -4911.6100225065 1.05E-04
16 Broy./Diag. 0.40E+00 7.2 0.00030663 -4911.6106193527 -5.97E-04
17 Broy./Diag. 0.40E+00 7.0 0.00023547 -4911.6117352527 -1.12E-03
18 Broy./Diag. 0.40E+00 7.7 0.00028682 -4911.6103465532 1.39E-03
19 Broy./Diag. 0.40E+00 7.2 0.00018132 -4911.6114106696 -1.06E-03
20 Broy./Diag. 0.40E+00 7.5 0.00013283 -4911.6113487858 6.19E-05
21 Broy./Diag. 0.40E+00 7.1 0.00009257 -4911.6115090694 -1.60E-04
22 Broy./Diag. 0.40E+00 6.9 0.00011010 -4911.6115472508 -3.82E-05
23 Broy./Diag. 0.40E+00 6.9 0.00005591 -4911.6112092829 3.38E-04
24 Broy./Diag. 0.40E+00 7.5 0.00007675 -4911.6116195767 -4.10E-04
25 Broy./Diag. 0.40E+00 7.0 0.00007597 -4911.6114360501 1.84E-04
26 Broy./Diag. 0.40E+00 7.0 0.00004828 -4911.6115433719 -1.07E-04
27 Broy./Diag. 0.40E+00 7.8 0.00004316 -4911.6115889889 -4.56E-05
28 Broy./Diag. 0.40E+00 6.6 0.00007150 -4911.6115403894 4.86E-05
29 Broy./Diag. 0.40E+00 7.0 0.00004466 -4911.6117859816 -2.46E-04
30 Broy./Diag. 0.40E+00 7.4 0.00004354 -4911.6115846941 2.01E-04
31 Broy./Diag. 0.40E+00 7.2 0.00003530 -4911.6117149044 -1.30E-04
32 Broy./Diag. 0.40E+00 7.0 0.00001995 -4911.6116572392 5.77E-05
33 Broy./Diag. 0.40E+00 7.1 0.00001675 -4911.6116909953 -3.38E-05
34 Broy./Diag. 0.40E+00 7.1 0.00002562 -4911.6117433894 -5.24E-05
35 Broy./Diag. 0.40E+00 7.2 0.00002242 -4911.6116722921 7.11E-05
36 Broy./Diag. 0.40E+00 7.5 0.00002688 -4911.6117664604 -9.42E-05
37 Broy./Diag. 0.40E+00 7.3 0.00002505 -4911.6117093666 5.71E-05
38 Broy./Diag. 0.40E+00 7.7 0.00001491 -4911.6117966899 -8.73E-05
39 Broy./Diag. 0.40E+00 6.9 0.00001506 -4911.6117602813 3.64E-05
40 Broy./Diag. 0.40E+00 7.0 0.00001531 -4911.6117344102 2.59E-05
41 Broy./Diag. 0.40E+00 7.8 0.00001218 -4911.6118029329 -6.85E-05
42 Broy./Diag. 0.40E+00 7.1 0.00001143 -4911.6117657378 3.72E-05
43 Broy./Diag. 0.40E+00 7.0 0.00001017 -4911.6117985419 -3.28E-05
44 Broy./Diag. 0.40E+00 7.0 0.00000747 -4911.6117734693 2.51E-05
45 Broy./Diag. 0.40E+00 6.8 0.00000882 -4911.6117967414 -2.33E-05
46 Broy./Diag. 0.40E+00 6.8 0.00000896 -4911.6118201072 -2.34E-05
47 Broy./Diag. 0.40E+00 7.1 0.00000916 -4911.6117831214 3.70E-05
48 Broy./Diag. 0.40E+00 7.0 0.00000845 -4911.6118130907 -3.00E-05
49 Broy./Diag. 0.40E+00 6.7 0.00000708 -4911.6117974568 1.56E-05
50 Broy./Diag. 0.40E+00 7.3 0.00000388 -4911.6118225625 -2.51E-05
51 Broy./Diag. 0.40E+00 7.0 0.00000451 -4911.6118129297 9.63E-06
52 Broy./Diag. 0.40E+00 7.4 0.00000370 -4911.6118059609 6.97E-06
53 Broy./Diag. 0.40E+00 6.6 0.00000393 -4911.6118256206 -1.97E-05
54 Broy./Diag. 0.40E+00 7.1 0.00000398 -4911.6118169713 8.65E-06
55 Broy./Diag. 0.40E+00 7.0 0.00000465 -4911.6118269046 -9.93E-06
56 Broy./Diag. 0.40E+00 7.3 0.00000298 -4911.6118120124 1.49E-05
57 Broy./Diag. 0.40E+00 8.0 0.00000345 -4911.6118260261 -1.40E-05
58 Broy./Diag. 0.40E+00 8.0 0.00000276 -4911.6118319413 -5.92E-06
59 Broy./Diag. 0.40E+00 7.9 0.00000270 -4911.6118192776 1.27E-05
60 Broy./Diag. 0.40E+00 9.9 0.00000199 -4911.6118284454 -9.17E-06
61 Broy./Diag. 0.40E+00 8.8 0.00000217 -4911.6118252213 3.22E-06
62 Broy./Diag. 0.40E+00 9.4 0.00000132 -4911.6118328968 -7.68E-06
63 Broy./Diag. 0.40E+00 11.6 0.00000176 -4911.6118288007 4.10E-06
64 Broy./Diag. 0.40E+00 7.0 0.00000147 -4911.6118265821 2.22E-06
65 Broy./Diag. 0.40E+00 7.2 0.00000172 -4911.6118352580 -8.68E-06
66 Broy./Diag. 0.40E+00 6.8 0.00000137 -4911.6118305508 4.71E-06
67 Broy./Diag. 0.40E+00 7.2 0.00000166 -4911.6118340558 -3.50E-06
68 Broy./Diag. 0.40E+00 7.3 0.00000102 -4911.6118291763 4.88E-06
69 Broy./Diag. 0.40E+00 7.5 0.00000087 -4911.6118336203 -4.44E-06
*** SCF run converged in 69 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008174302941
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.54570068022440
Hartree energy: 1781.56509884386287
Exchange-correlation energy: -779.39599034491619
Electronic entropic energy: -0.23630204058332
Fermi energy: 0.08755952918153
Total energy: -4911.61183362031807
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.611837755393935
MD| ***************************************************************************
MD| Step number 161
MD| Time [fs] 322.000000
MD| Conserved quantity [hartree] -0.491123621958E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 516.547516 308.124521
MD| Energy drift per atom [K] 0.172992730559E+03 0.116269916843E+03
MD| Potential energy [hartree] -0.491161183776E+04 -0.491163692592E+04
MD| Kinetic energy [hartree] 0.375618180357E+00 0.373365320992E+00
MD| Temperature [K] 1000.934166 994.930825
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.03640269 -4911.6140116597 -4.91E+03
2 Broy./Diag. 0.40E+00 7.3 0.05569205 -4911.5307925385 8.32E-02
3 Broy./Diag. 0.40E+00 7.1 0.07055431 -4911.8433135896 -3.13E-01
4 Broy./Diag. 0.40E+00 7.4 0.03554448 -4911.4494700066 3.94E-01
5 Broy./Diag. 0.40E+00 7.2 0.01082085 -4911.6221823722 -1.73E-01
6 Broy./Diag. 0.40E+00 7.2 0.00615532 -4911.6139476053 8.23E-03
7 Broy./Diag. 0.40E+00 7.2 0.00410340 -4911.6052512770 8.70E-03
8 Broy./Diag. 0.40E+00 7.3 0.00197742 -4911.6162057476 -1.10E-02
9 Broy./Diag. 0.40E+00 7.0 0.00100955 -4911.6154983876 7.07E-04
10 Broy./Diag. 0.40E+00 7.0 0.00069740 -4911.6138628857 1.64E-03
11 Broy./Diag. 0.40E+00 7.9 0.00057731 -4911.6112489447 2.61E-03
12 Broy./Diag. 0.40E+00 7.2 0.00040462 -4911.6152440776 -4.00E-03
13 Broy./Diag. 0.40E+00 9.4 0.00027236 -4911.6146376598 6.06E-04
14 Broy./Diag. 0.40E+00 8.3 0.00023213 -4911.6142186564 4.19E-04
15 Broy./Diag. 0.40E+00 9.3 0.00019952 -4911.6148907547 -6.72E-04
16 Broy./Diag. 0.40E+00 7.8 0.00018876 -4911.6153969487 -5.06E-04
17 Broy./Diag. 0.40E+00 7.1 0.00016920 -4911.6157536164 -3.57E-04
18 Broy./Diag. 0.40E+00 7.1 0.00021193 -4911.6149651199 7.88E-04
19 Broy./Diag. 0.40E+00 7.2 0.00015333 -4911.6159344868 -9.69E-04
20 Broy./Diag. 0.40E+00 7.7 0.00008862 -4911.6159352573 -7.70E-07
21 Broy./Diag. 0.40E+00 7.9 0.00008806 -4911.6157703519 1.65E-04
22 Broy./Diag. 0.40E+00 7.0 0.00006558 -4911.6157641060 6.25E-06
23 Broy./Diag. 0.40E+00 7.1 0.00004355 -4911.6157821494 -1.80E-05
24 Broy./Diag. 0.40E+00 7.0 0.00006221 -4911.6160308285 -2.49E-04
25 Broy./Diag. 0.40E+00 7.5 0.00005411 -4911.6157860991 2.45E-04
26 Broy./Diag. 0.40E+00 7.1 0.00002368 -4911.6158589022 -7.28E-05
27 Broy./Diag. 0.40E+00 7.1 0.00003280 -4911.6159459909 -8.71E-05
28 Broy./Diag. 0.40E+00 7.4 0.00003451 -4911.6159222405 2.38E-05
29 Broy./Diag. 0.40E+00 7.0 0.00002346 -4911.6159882558 -6.60E-05
30 Broy./Diag. 0.40E+00 7.3 0.00002940 -4911.6158845922 1.04E-04
31 Broy./Diag. 0.40E+00 7.1 0.00002926 -4911.6160113194 -1.27E-04
32 Broy./Diag. 0.40E+00 6.9 0.00001437 -4911.6159745463 3.68E-05
33 Broy./Diag. 0.40E+00 7.1 0.00001253 -4911.6159747932 -2.47E-07
34 Broy./Diag. 0.40E+00 7.3 0.00001430 -4911.6160046682 -2.99E-05
35 Broy./Diag. 0.40E+00 7.2 0.00001149 -4911.6159714468 3.32E-05
36 Broy./Diag. 0.40E+00 7.3 0.00001402 -4911.6160334160 -6.20E-05
37 Broy./Diag. 0.40E+00 7.8 0.00001561 -4911.6160017458 3.17E-05
38 Broy./Diag. 0.40E+00 7.9 0.00001020 -4911.6160304653 -2.87E-05
39 Broy./Diag. 0.40E+00 7.0 0.00000833 -4911.6160181687 1.23E-05
40 Broy./Diag. 0.40E+00 7.4 0.00000914 -4911.6160185077 -3.39E-07
41 Broy./Diag. 0.40E+00 6.9 0.00000710 -4911.6160568882 -3.84E-05
42 Broy./Diag. 0.40E+00 7.2 0.00000742 -4911.6160230630 3.38E-05
43 Broy./Diag. 0.40E+00 7.7 0.00000701 -4911.6160421798 -1.91E-05
44 Broy./Diag. 0.40E+00 6.9 0.00000508 -4911.6160381454 4.03E-06
45 Broy./Diag. 0.40E+00 7.3 0.00000401 -4911.6160514858 -1.33E-05
46 Broy./Diag. 0.40E+00 7.3 0.00000475 -4911.6160545197 -3.03E-06
47 Broy./Diag. 0.40E+00 6.9 0.00000463 -4911.6160341553 2.04E-05
48 Broy./Diag. 0.40E+00 7.5 0.00000484 -4911.6160624614 -2.83E-05
49 Broy./Diag. 0.40E+00 7.7 0.00000459 -4911.6160542357 8.23E-06
50 Broy./Diag. 0.40E+00 6.9 0.00000318 -4911.6160606850 -6.45E-06
51 Broy./Diag. 0.40E+00 7.3 0.00000252 -4911.6160522865 8.40E-06
52 Broy./Diag. 0.40E+00 7.3 0.00000221 -4911.6160545094 -2.22E-06
53 Broy./Diag. 0.40E+00 6.7 0.00000206 -4911.6160676041 -1.31E-05
54 Broy./Diag. 0.40E+00 7.1 0.00000250 -4911.6160566496 1.10E-05
55 Broy./Diag. 0.40E+00 7.2 0.00000276 -4911.6160615602 -4.91E-06
56 Broy./Diag. 0.40E+00 7.5 0.00000189 -4911.6160604392 1.12E-06
57 Broy./Diag. 0.40E+00 7.3 0.00000168 -4911.6160683322 -7.89E-06
58 Broy./Diag. 0.40E+00 7.3 0.00000164 -4911.6160667826 1.55E-06
59 Broy./Diag. 0.40E+00 7.2 0.00000139 -4911.6160591395 7.64E-06
60 Broy./Diag. 0.40E+00 6.9 0.00000132 -4911.6160687434 -9.60E-06
61 Broy./Diag. 0.40E+00 7.0 0.00000153 -4911.6160668787 1.86E-06
62 Broy./Diag. 0.40E+00 6.9 0.00000099 -4911.6160683433 -1.46E-06
*** SCF run converged in 62 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008160556715
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.51838321124796
Hartree energy: 1781.58128815246073
Exchange-correlation energy: -779.38906774819566
Electronic entropic energy: -0.23633103988695
Fermi energy: 0.08749449509294
Total energy: -4911.61606834330087
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.616072863289446
MD| ***************************************************************************
MD| Step number 162
MD| Time [fs] 324.000000
MD| Conserved quantity [hartree] -0.491122177796E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 462.692747 309.078646
MD| Energy drift per atom [K] 0.202994667217E+03 0.116805254808E+03
MD| Potential energy [hartree] -0.491161607286E+04 -0.491163679719E+04
MD| Kinetic energy [hartree] 0.394294898441E+00 0.373494515915E+00
MD| Temperature [K] 1050.703230 995.275099
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.03601124 -4911.6174871912 -4.91E+03
2 Broy./Diag. 0.40E+00 6.8 0.06081807 -4911.5395838905 7.79E-02
3 Broy./Diag. 0.40E+00 7.7 0.06926208 -4911.8440211663 -3.04E-01
4 Broy./Diag. 0.40E+00 7.3 0.03174025 -4911.4562101687 3.88E-01
5 Broy./Diag. 0.40E+00 6.9 0.01159929 -4911.6311926412 -1.75E-01
6 Broy./Diag. 0.40E+00 7.2 0.00825521 -4911.6115852715 1.96E-02
7 Broy./Diag. 0.40E+00 7.3 0.00427184 -4911.6118680464 -2.83E-04
8 Broy./Diag. 0.40E+00 7.5 0.00178831 -4911.6192700599 -7.40E-03
9 Broy./Diag. 0.40E+00 6.7 0.00069670 -4911.6197476488 -4.78E-04
10 Broy./Diag. 0.40E+00 7.2 0.00056946 -4911.6159917228 3.76E-03
11 Broy./Diag. 0.40E+00 6.9 0.00025969 -4911.6168421485 -8.50E-04
12 Broy./Diag. 0.40E+00 7.7 0.00022885 -4911.6192162044 -2.37E-03
13 Broy./Diag. 0.40E+00 7.4 0.00032195 -4911.6177207718 1.50E-03
14 Broy./Diag. 0.40E+00 7.3 0.00028043 -4911.6184772842 -7.57E-04
15 Broy./Diag. 0.40E+00 7.3 0.00010001 -4911.6187354738 -2.58E-04
16 Broy./Diag. 0.40E+00 7.1 0.00009606 -4911.6190868354 -3.51E-04
17 Broy./Diag. 0.40E+00 7.2 0.00011141 -4911.6190880017 -1.17E-06
18 Broy./Diag. 0.40E+00 7.1 0.00008184 -4911.6193592967 -2.71E-04
19 Broy./Diag. 0.40E+00 6.9 0.00005790 -4911.6197380193 -3.79E-04
20 Broy./Diag. 0.40E+00 7.0 0.00006904 -4911.6193598153 3.78E-04
21 Broy./Diag. 0.40E+00 7.3 0.00005267 -4911.6196851877 -3.25E-04
22 Broy./Diag. 0.40E+00 7.3 0.00002728 -4911.6197051044 -1.99E-05
23 Broy./Diag. 0.40E+00 7.5 0.00002216 -4911.6197129545 -7.85E-06
24 Broy./Diag. 0.40E+00 7.1 0.00003140 -4911.6196791542 3.38E-05
25 Broy./Diag. 0.40E+00 7.3 0.00001932 -4911.6196266291 5.25E-05
26 Broy./Diag. 0.40E+00 7.1 0.00002420 -4911.6197490968 -1.22E-04
27 Broy./Diag. 0.40E+00 6.9 0.00002120 -4911.6196673628 8.17E-05
28 Broy./Diag. 0.40E+00 7.3 0.00000998 -4911.6196879477 -2.06E-05
29 Broy./Diag. 0.40E+00 7.2 0.00001000 -4911.6196833711 4.58E-06
30 Broy./Diag. 0.40E+00 7.1 0.00000913 -4911.6197060817 -2.27E-05
31 Broy./Diag. 0.40E+00 7.3 0.00000757 -4911.6197120307 -5.95E-06
32 Broy./Diag. 0.40E+00 7.1 0.00000612 -4911.6196614961 5.05E-05
33 Broy./Diag. 0.40E+00 7.8 0.00000756 -4911.6196831389 -2.16E-05
34 Broy./Diag. 0.40E+00 7.2 0.00000463 -4911.6196903723 -7.23E-06
35 Broy./Diag. 0.40E+00 7.0 0.00000363 -4911.6196926824 -2.31E-06
36 Broy./Diag. 0.40E+00 7.1 0.00000404 -4911.6196736612 1.90E-05
37 Broy./Diag. 0.40E+00 7.1 0.00000343 -4911.6196720688 1.59E-06
38 Broy./Diag. 0.40E+00 7.1 0.00000297 -4911.6196957933 -2.37E-05
39 Broy./Diag. 0.40E+00 7.3 0.00000357 -4911.6196811996 1.46E-05
40 Broy./Diag. 0.40E+00 7.5 0.00000264 -4911.6196759235 5.28E-06
41 Broy./Diag. 0.40E+00 7.9 0.00000129 -4911.6196734881 2.44E-06
42 Broy./Diag. 0.40E+00 7.4 0.00000182 -4911.6196825437 -9.06E-06
43 Broy./Diag. 0.40E+00 7.3 0.00000142 -4911.6196824996 4.41E-08
44 Broy./Diag. 0.40E+00 6.7 0.00000108 -4911.6196720558 1.04E-05
45 Broy./Diag. 0.40E+00 7.1 0.00000173 -4911.6196784787 -6.42E-06
46 Broy./Diag. 0.40E+00 7.3 0.00000168 -4911.6196806085 -2.13E-06
47 Broy./Diag. 0.40E+00 7.1 0.00000069 -4911.6196802281 3.80E-07
*** SCF run converged in 47 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008149206086
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.49394732339351
Hartree energy: 1781.59603140274589
Exchange-correlation energy: -779.38299218136763
Electronic entropic energy: -0.23632573113448
Fermi energy: 0.08743591551753
Total energy: -4911.61968022810015
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.619675297260983
MD| ***************************************************************************
MD| Step number 163
MD| Time [fs] 326.000000
MD| Conserved quantity [hartree] -0.491122047411E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 347.497126 309.314342
MD| Energy drift per atom [K] 0.205703374788E+03 0.117350642047E+03
MD| Potential energy [hartree] -0.491161967530E+04 -0.491163669215E+04
MD| Kinetic energy [hartree] 0.399201184869E+00 0.373652225540E+00
MD| Temperature [K] 1063.777330 995.695358
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.0 0.03287725 -4911.6202962194 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.05767946 -4911.5459578048 7.43E-02
3 Broy./Diag. 0.40E+00 6.8 0.06715837 -4911.8305270974 -2.85E-01
4 Broy./Diag. 0.40E+00 7.3 0.03286802 -4911.4551186782 3.75E-01
5 Broy./Diag. 0.40E+00 6.9 0.01302219 -4911.6355331443 -1.80E-01
6 Broy./Diag. 0.40E+00 7.4 0.00873502 -4911.6134101722 2.21E-02
7 Broy./Diag. 0.40E+00 7.2 0.00430381 -4911.6171337623 -3.72E-03
8 Broy./Diag. 0.40E+00 6.8 0.00175877 -4911.6224497386 -5.32E-03
9 Broy./Diag. 0.40E+00 7.1 0.00046407 -4911.6217560562 6.94E-04
10 Broy./Diag. 0.40E+00 7.8 0.00049725 -4911.6201139138 1.64E-03
11 Broy./Diag. 0.40E+00 7.1 0.00043040 -4911.6197138475 4.00E-04
12 Broy./Diag. 0.40E+00 7.5 0.00028455 -4911.6229946846 -3.28E-03
13 Broy./Diag. 0.40E+00 6.9 0.00022896 -4911.6207745171 2.22E-03
14 Broy./Diag. 0.40E+00 7.3 0.00019361 -4911.6210964246 -3.22E-04
15 Broy./Diag. 0.40E+00 6.9 0.00010387 -4911.6220677539 -9.71E-04
16 Broy./Diag. 0.40E+00 6.8 0.00009164 -4911.6221643593 -9.66E-05
17 Broy./Diag. 0.40E+00 7.9 0.00007163 -4911.6219876754 1.77E-04
18 Broy./Diag. 0.40E+00 7.5 0.00007075 -4911.6223546473 -3.67E-04
19 Broy./Diag. 0.40E+00 7.3 0.00006791 -4911.6226839545 -3.29E-04
20 Broy./Diag. 0.40E+00 7.5 0.00005722 -4911.6222308673 4.53E-04
21 Broy./Diag. 0.40E+00 7.1 0.00003533 -4911.6226148166 -3.84E-04
22 Broy./Diag. 0.40E+00 7.1 0.00002742 -4911.6227108893 -9.61E-05
23 Broy./Diag. 0.40E+00 7.0 0.00001435 -4911.6226025552 1.08E-04
24 Broy./Diag. 0.40E+00 7.3 0.00001304 -4911.6225737581 2.88E-05
25 Broy./Diag. 0.40E+00 7.1 0.00001295 -4911.6226173978 -4.36E-05
26 Broy./Diag. 0.40E+00 7.1 0.00001705 -4911.6226506942 -3.33E-05
27 Broy./Diag. 0.40E+00 7.1 0.00001009 -4911.6225425192 1.08E-04
28 Broy./Diag. 0.40E+00 7.2 0.00000464 -4911.6226237838 -8.13E-05
29 Broy./Diag. 0.40E+00 6.9 0.00000564 -4911.6226284536 -4.67E-06
30 Broy./Diag. 0.40E+00 7.1 0.00000339 -4911.6226028201 2.56E-05
31 Broy./Diag. 0.40E+00 7.4 0.00000238 -4911.6226032728 -4.53E-07
32 Broy./Diag. 0.40E+00 7.3 0.00000260 -4911.6226180143 -1.47E-05
33 Broy./Diag. 0.40E+00 7.1 0.00000332 -4911.6225930281 2.50E-05
34 Broy./Diag. 0.40E+00 7.1 0.00000260 -4911.6226129256 -1.99E-05
35 Broy./Diag. 0.40E+00 7.5 0.00000257 -4911.6226043126 8.61E-06
36 Broy./Diag. 0.40E+00 6.9 0.00000174 -4911.6225918825 1.24E-05
37 Broy./Diag. 0.40E+00 7.1 0.00000115 -4911.6225941527 -2.27E-06
38 Broy./Diag. 0.40E+00 7.0 0.00000076 -4911.6225942512 -9.85E-08
*** SCF run converged in 38 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008142006537
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.47520000582153
Hartree energy: 1781.60749593360015
Exchange-correlation energy: -779.37864721556662
Electronic entropic energy: -0.23630190680800
Fermi energy: 0.08739141582685
Total energy: -4911.62259425119191
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.622591286147326
MD| ***************************************************************************
MD| Step number 164
MD| Time [fs] 328.000000
MD| Conserved quantity [hartree] -0.491122427700E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 280.463331 309.138421
MD| Energy drift per atom [K] 0.197803017658E+03 0.117841205313E+03
MD| Potential energy [hartree] -0.491162259129E+04 -0.491163660617E+04
MD| Kinetic energy [hartree] 0.398314289985E+00 0.373802603982E+00
MD| Temperature [K] 1061.413964 996.096081
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.0 0.03415251 -4911.6226397888 -4.91E+03
2 Broy./Diag. 0.40E+00 7.4 0.04230807 -4911.5850995320 3.75E-02
3 Broy./Diag. 0.40E+00 6.7 0.06112551 -4911.7544455258 -1.69E-01
4 Broy./Diag. 0.40E+00 7.3 0.03873977 -4911.4722922048 2.82E-01
5 Broy./Diag. 0.40E+00 7.3 0.01427547 -4911.6468941005 -1.75E-01
6 Broy./Diag. 0.40E+00 6.8 0.00791345 -4911.6147173972 3.22E-02
7 Broy./Diag. 0.40E+00 7.1 0.00509543 -4911.6159739928 -1.26E-03
8 Broy./Diag. 0.40E+00 7.0 0.00220175 -4911.6293370668 -1.34E-02
9 Broy./Diag. 0.40E+00 7.2 0.00062700 -4911.6252560675 4.08E-03
10 Broy./Diag. 0.40E+00 7.5 0.00062948 -4911.6224678659 2.79E-03
11 Broy./Diag. 0.40E+00 7.1 0.00054471 -4911.6220595001 4.08E-04
12 Broy./Diag. 0.40E+00 7.7 0.00034776 -4911.6256744005 -3.61E-03
13 Broy./Diag. 0.40E+00 7.1 0.00022054 -4911.6239663131 1.71E-03
14 Broy./Diag. 0.40E+00 7.0 0.00022289 -4911.6235130421 4.53E-04
15 Broy./Diag. 0.40E+00 6.9 0.00013113 -4911.6245564331 -1.04E-03
16 Broy./Diag. 0.40E+00 7.3 0.00011714 -4911.6247950932 -2.39E-04
17 Broy./Diag. 0.40E+00 7.3 0.00017691 -4911.6245814571 2.14E-04
18 Broy./Diag. 0.40E+00 7.3 0.00017641 -4911.6241008317 4.81E-04
19 Broy./Diag. 0.40E+00 7.7 0.00011245 -4911.6252980538 -1.20E-03
20 Broy./Diag. 0.40E+00 7.3 0.00008316 -4911.6251067220 1.91E-04
21 Broy./Diag. 0.40E+00 7.4 0.00006982 -4911.6246914780 4.15E-04
22 Broy./Diag. 0.40E+00 7.3 0.00003573 -4911.6247614846 -7.00E-05
23 Broy./Diag. 0.40E+00 7.9 0.00005051 -4911.6249908282 -2.29E-04
24 Broy./Diag. 0.40E+00 7.2 0.00005326 -4911.6251280533 -1.37E-04
25 Broy./Diag. 0.40E+00 7.0 0.00003887 -4911.6247925725 3.35E-04
26 Broy./Diag. 0.40E+00 6.6 0.00002334 -4911.6249057103 -1.13E-04
27 Broy./Diag. 0.40E+00 7.5 0.00002207 -4911.6250541475 -1.48E-04
28 Broy./Diag. 0.40E+00 6.8 0.00002050 -4911.6250106482 4.35E-05
29 Broy./Diag. 0.40E+00 8.3 0.00002683 -4911.6249382305 7.24E-05
30 Broy./Diag. 0.40E+00 7.1 0.00002823 -4911.6249092109 2.90E-05
31 Broy./Diag. 0.40E+00 7.1 0.00002250 -4911.6251073944 -1.98E-04
32 Broy./Diag. 0.40E+00 7.0 0.00001582 -4911.6250381583 6.92E-05
33 Broy./Diag. 0.40E+00 7.4 0.00000866 -4911.6249684567 6.97E-05
34 Broy./Diag. 0.40E+00 7.3 0.00000824 -4911.6250156026 -4.71E-05
35 Broy./Diag. 0.40E+00 7.3 0.00001019 -4911.6250507784 -3.52E-05
36 Broy./Diag. 0.40E+00 7.3 0.00001238 -4911.6250673005 -1.65E-05
37 Broy./Diag. 0.40E+00 7.4 0.00001147 -4911.6249930626 7.42E-05
38 Broy./Diag. 0.40E+00 7.6 0.00000740 -4911.6250405339 -4.75E-05
39 Broy./Diag. 0.40E+00 7.0 0.00000692 -4911.6250783800 -3.78E-05
40 Broy./Diag. 0.40E+00 7.1 0.00000560 -4911.6250569134 2.15E-05
41 Broy./Diag. 0.40E+00 7.1 0.00000611 -4911.6250392358 1.77E-05
42 Broy./Diag. 0.40E+00 7.1 0.00000707 -4911.6250392677 -3.18E-08
43 Broy./Diag. 0.40E+00 6.8 0.00000568 -4911.6250862421 -4.70E-05
44 Broy./Diag. 0.40E+00 7.3 0.00000423 -4911.6250643066 2.19E-05
45 Broy./Diag. 0.40E+00 7.1 0.00000443 -4911.6250450882 1.92E-05
46 Broy./Diag. 0.40E+00 6.4 0.00000220 -4911.6250633208 -1.82E-05
47 Broy./Diag. 0.40E+00 7.3 0.00000310 -4911.6250739886 -1.07E-05
48 Broy./Diag. 0.40E+00 6.8 0.00000427 -4911.6250748188 -8.30E-07
49 Broy./Diag. 0.40E+00 7.0 0.00000361 -4911.6250497122 2.51E-05
50 Broy./Diag. 0.40E+00 7.3 0.00000254 -4911.6250700361 -2.03E-05
51 Broy./Diag. 0.40E+00 6.9 0.00000298 -4911.6250799434 -9.91E-06
52 Broy./Diag. 0.40E+00 7.4 0.00000148 -4911.6250698022 1.01E-05
53 Broy./Diag. 0.40E+00 7.3 0.00000142 -4911.6250672773 2.52E-06
54 Broy./Diag. 0.40E+00 8.0 0.00000190 -4911.6250695692 -2.29E-06
55 Broy./Diag. 0.40E+00 6.9 0.00000179 -4911.6250811745 -1.16E-05
56 Broy./Diag. 0.40E+00 7.1 0.00000137 -4911.6250716099 9.56E-06
57 Broy./Diag. 0.40E+00 7.0 0.00000164 -4911.6250692882 2.32E-06
58 Broy./Diag. 0.40E+00 7.1 0.00000114 -4911.6250762963 -7.01E-06
59 Broy./Diag. 0.40E+00 6.9 0.00000090 -4911.6250779259 -1.63E-06
*** SCF run converged in 59 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008139928628
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.46568460392336
Hartree energy: 1781.61359481471754
Exchange-correlation energy: -779.37777060325334
Electronic entropic energy: -0.23624563616207
Fermi energy: 0.08737044310245
Total energy: -4911.62507792590623
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.625080100840933
MD| ***************************************************************************
MD| Step number 165
MD| Time [fs] 330.000000
MD| Conserved quantity [hartree] -0.491121434534E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 432.340351 309.885099
MD| Energy drift per atom [K] 0.218435673689E+03 0.118450868758E+03
MD| Potential energy [hartree] -0.491162508010E+04 -0.491163653631E+04
MD| Kinetic energy [hartree] 0.410734756056E+00 0.374026435207E+00
MD| Temperature [K] 1094.511586 996.692539
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.03398593 -4911.6239496742 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.03133010 -4911.6390318211 -1.51E-02
3 Broy./Diag. 0.40E+00 6.7 0.05146954 -4911.6547646757 -1.57E-02
4 Broy./Diag. 0.40E+00 7.7 0.03822474 -4911.5485521087 1.06E-01
5 Broy./Diag. 0.40E+00 7.2 0.01561755 -4911.6582851064 -1.10E-01
6 Broy./Diag. 0.40E+00 7.0 0.00670280 -4911.6092532164 4.90E-02
7 Broy./Diag. 0.40E+00 6.6 0.00555550 -4911.6183983695 -9.15E-03
8 Broy./Diag. 0.40E+00 6.9 0.00314599 -4911.6346974061 -1.63E-02
9 Broy./Diag. 0.40E+00 7.1 0.00064459 -4911.6266130948 8.08E-03
10 Broy./Diag. 0.40E+00 6.8 0.00049549 -4911.6229622720 3.65E-03
11 Broy./Diag. 0.40E+00 6.9 0.00052763 -4911.6248480520 -1.89E-03
12 Broy./Diag. 0.40E+00 7.4 0.00039522 -4911.6266919466 -1.84E-03
13 Broy./Diag. 0.40E+00 7.1 0.00021850 -4911.6252612347 1.43E-03
14 Broy./Diag. 0.40E+00 7.7 0.00027630 -4911.6253571295 -9.59E-05
15 Broy./Diag. 0.40E+00 7.2 0.00016632 -4911.6260777845 -7.21E-04
16 Broy./Diag. 0.40E+00 6.6 0.00012062 -4911.6260507992 2.70E-05
17 Broy./Diag. 0.40E+00 7.1 0.00014342 -4911.6256115539 4.39E-04
18 Broy./Diag. 0.40E+00 7.3 0.00016202 -4911.6258236868 -2.12E-04
19 Broy./Diag. 0.40E+00 7.3 0.00011743 -4911.6265304798 -7.07E-04
20 Broy./Diag. 0.40E+00 8.3 0.00009141 -4911.6262432849 2.87E-04
21 Broy./Diag. 0.40E+00 7.1 0.00007759 -4911.6261147454 1.29E-04
22 Broy./Diag. 0.40E+00 6.7 0.00003262 -4911.6261593502 -4.46E-05
23 Broy./Diag. 0.40E+00 6.7 0.00004540 -4911.6263455592 -1.86E-04
24 Broy./Diag. 0.40E+00 8.6 0.00005553 -4911.6263060822 3.95E-05
25 Broy./Diag. 0.40E+00 8.1 0.00004213 -4911.6261504943 1.56E-04
26 Broy./Diag. 0.40E+00 8.6 0.00002188 -4911.6263080686 -1.58E-04
27 Broy./Diag. 0.40E+00 10.9 0.00002751 -4911.6263422237 -3.42E-05
28 Broy./Diag. 0.40E+00 10.8 0.00001930 -4911.6263329412 9.28E-06
29 Broy./Diag. 0.40E+00 9.8 0.00001728 -4911.6262950301 3.79E-05
30 Broy./Diag. 0.40E+00 7.1 0.00002185 -4911.6263235939 -2.86E-05
31 Broy./Diag. 0.40E+00 7.0 0.00001861 -4911.6263889998 -6.54E-05
32 Broy./Diag. 0.40E+00 7.2 0.00001107 -4911.6263299882 5.90E-05
33 Broy./Diag. 0.40E+00 7.4 0.00000790 -4911.6263430505 -1.31E-05
34 Broy./Diag. 0.40E+00 6.9 0.00000807 -4911.6263517389 -8.69E-06
35 Broy./Diag. 0.40E+00 7.2 0.00000878 -4911.6263744996 -2.28E-05
36 Broy./Diag. 0.40E+00 7.3 0.00001168 -4911.6263776521 -3.15E-06
37 Broy./Diag. 0.40E+00 7.6 0.00001021 -4911.6263529230 2.47E-05
38 Broy./Diag. 0.40E+00 7.7 0.00000756 -4911.6263874613 -3.45E-05
39 Broy./Diag. 0.40E+00 6.8 0.00000565 -4911.6263788267 8.63E-06
40 Broy./Diag. 0.40E+00 7.1 0.00000415 -4911.6263920408 -1.32E-05
41 Broy./Diag. 0.40E+00 7.1 0.00000395 -4911.6263757984 1.62E-05
42 Broy./Diag. 0.40E+00 6.9 0.00000537 -4911.6263798458 -4.05E-06
43 Broy./Diag. 0.40E+00 7.1 0.00000435 -4911.6263983604 -1.85E-05
44 Broy./Diag. 0.40E+00 6.9 0.00000327 -4911.6263909749 7.39E-06
45 Broy./Diag. 0.40E+00 6.9 0.00000328 -4911.6263922729 -1.30E-06
46 Broy./Diag. 0.40E+00 7.3 0.00000181 -4911.6263877827 4.49E-06
47 Broy./Diag. 0.40E+00 7.0 0.00000209 -4911.6264008871 -1.31E-05
48 Broy./Diag. 0.40E+00 7.9 0.00000285 -4911.6264002367 6.50E-07
49 Broy./Diag. 0.40E+00 7.2 0.00000243 -4911.6263907624 9.47E-06
50 Broy./Diag. 0.40E+00 9.7 0.00000177 -4911.6263969579 -6.20E-06
51 Broy./Diag. 0.40E+00 7.7 0.00000193 -4911.6263995771 -2.62E-06
52 Broy./Diag. 0.40E+00 11.1 0.00000129 -4911.6264028456 -3.27E-06
53 Broy./Diag. 0.40E+00 8.3 0.00000102 -4911.6263968293 6.02E-06
54 Broy./Diag. 0.40E+00 6.9 0.00000155 -4911.6263991280 -2.30E-06
55 Broy./Diag. 0.40E+00 6.9 0.00000137 -4911.6264055318 -6.40E-06
56 Broy./Diag. 0.40E+00 7.2 0.00000099 -4911.6264022055 3.33E-06
*** SCF run converged in 56 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008144096125
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.46901764850645
Hartree energy: 1781.61296735697624
Exchange-correlation energy: -779.38184513187912
Electronic entropic energy: -0.23620100294981
Fermi energy: 0.08736985232526
Total energy: -4911.62640220553567
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.626406279983712
MD| ***************************************************************************
MD| Step number 166
MD| Time [fs] 332.000000
MD| Conserved quantity [hartree] -0.491121227841E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 430.252659 310.610205
MD| Energy drift per atom [K] 0.222729652775E+03 0.119079054203E+03
MD| Potential energy [hartree] -0.491162640628E+04 -0.491163647529E+04
MD| Kinetic energy [hartree] 0.414127867504E+00 0.374268010100E+00
MD| Temperature [K] 1103.553431 997.336279
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 7.3 0.03102215 -4911.6242617225 -4.91E+03
2 Broy./Diag. 0.40E+00 6.9 0.03763967 -4911.6712748019 -4.70E-02
3 Broy./Diag. 0.40E+00 7.2 0.05378366 -4911.6085294228 6.27E-02
4 Broy./Diag. 0.40E+00 6.9 0.04015949 -4911.5926158610 1.59E-02
5 Broy./Diag. 0.40E+00 6.9 0.01618793 -4911.6616154115 -6.90E-02
6 Broy./Diag. 0.40E+00 7.4 0.00551715 -4911.6068677586 5.47E-02
7 Broy./Diag. 0.40E+00 6.6 0.00206644 -4911.6233296996 -1.65E-02
8 Broy./Diag. 0.40E+00 7.3 0.00169995 -4911.6327487787 -9.42E-03
9 Broy./Diag. 0.40E+00 7.3 0.00081810 -4911.6261654395 6.58E-03
10 Broy./Diag. 0.40E+00 7.1 0.00063137 -4911.6237367948 2.43E-03
11 Broy./Diag. 0.40E+00 7.2 0.00049449 -4911.6258927340 -2.16E-03
12 Broy./Diag. 0.40E+00 7.0 0.00042918 -4911.6267792856 -8.87E-04
13 Broy./Diag. 0.40E+00 7.4 0.00019769 -4911.6255404735 1.24E-03
14 Broy./Diag. 0.40E+00 6.9 0.00013067 -4911.6260684052 -5.28E-04
15 Broy./Diag. 0.40E+00 7.5 0.00013321 -4911.6265484379 -4.80E-04
16 Broy./Diag. 0.40E+00 7.0 0.00018341 -4911.6264050975 1.43E-04
17 Broy./Diag. 0.40E+00 7.1 0.00014053 -4911.6259409118 4.64E-04
18 Broy./Diag. 0.40E+00 7.5 0.00017503 -4911.6263138833 -3.73E-04
19 Broy./Diag. 0.40E+00 6.9 0.00011851 -4911.6268338627 -5.20E-04
20 Broy./Diag. 0.40E+00 6.9 0.00005202 -4911.6264732772 3.61E-04
21 Broy./Diag. 0.40E+00 6.9 0.00006054 -4911.6265012612 -2.80E-05
22 Broy./Diag. 0.40E+00 7.3 0.00004892 -4911.6265109719 -9.71E-06
23 Broy./Diag. 0.40E+00 7.4 0.00004561 -4911.6266638925 -1.53E-04
24 Broy./Diag. 0.40E+00 6.9 0.00006003 -4911.6265786279 8.53E-05
25 Broy./Diag. 0.40E+00 7.5 0.00004783 -4911.6264811853 9.74E-05
26 Broy./Diag. 0.40E+00 6.9 0.00001976 -4911.6266576995 -1.77E-04
27 Broy./Diag. 0.40E+00 7.3 0.00002928 -4911.6266327196 2.50E-05
28 Broy./Diag. 0.40E+00 7.4 0.00002762 -4911.6266584058 -2.57E-05
29 Broy./Diag. 0.40E+00 7.5 0.00001987 -4911.6266148485 4.36E-05
30 Broy./Diag. 0.40E+00 6.9 0.00002524 -4911.6266561298 -4.13E-05
31 Broy./Diag. 0.40E+00 7.9 0.00002180 -4911.6267023487 -4.62E-05
32 Broy./Diag. 0.40E+00 6.9 0.00001019 -4911.6266366320 6.57E-05
33 Broy./Diag. 0.40E+00 6.9 0.00001241 -4911.6266770086 -4.04E-05
34 Broy./Diag. 0.40E+00 7.3 0.00001288 -4911.6266619515 1.51E-05
35 Broy./Diag. 0.40E+00 7.1 0.00001075 -4911.6266922063 -3.03E-05
36 Broy./Diag. 0.40E+00 7.1 0.00001359 -4911.6266871949 5.01E-06
37 Broy./Diag. 0.40E+00 7.1 0.00001324 -4911.6266743970 1.28E-05
38 Broy./Diag. 0.40E+00 7.4 0.00000773 -4911.6267145988 -4.02E-05
39 Broy./Diag. 0.40E+00 7.2 0.00000632 -4911.6266840559 3.05E-05
40 Broy./Diag. 0.40E+00 6.9 0.00000753 -4911.6267115820 -2.75E-05
41 Broy./Diag. 0.40E+00 7.3 0.00000570 -4911.6266910994 2.05E-05
42 Broy./Diag. 0.40E+00 6.4 0.00000655 -4911.6266996482 -8.55E-06
43 Broy./Diag. 0.40E+00 7.3 0.00000656 -4911.6267126753 -1.30E-05
44 Broy./Diag. 0.40E+00 7.4 0.00000401 -4911.6267013019 1.14E-05
45 Broy./Diag. 0.40E+00 7.3 0.00000352 -4911.6267174425 -1.61E-05
46 Broy./Diag. 0.40E+00 7.3 0.00000355 -4911.6267044326 1.30E-05
47 Broy./Diag. 0.40E+00 7.8 0.00000307 -4911.6267167943 -1.24E-05
48 Broy./Diag. 0.40E+00 7.4 0.00000310 -4911.6267159421 8.52E-07
49 Broy./Diag. 0.40E+00 7.3 0.00000334 -4911.6267110170 4.93E-06
50 Broy./Diag. 0.40E+00 6.9 0.00000222 -4911.6267178891 -6.87E-06
51 Broy./Diag. 0.40E+00 7.5 0.00000195 -4911.6267113514 6.54E-06
52 Broy./Diag. 0.40E+00 7.1 0.00000200 -4911.6267210433 -9.69E-06
53 Broy./Diag. 0.40E+00 6.9 0.00000185 -4911.6267155065 5.54E-06
54 Broy./Diag. 0.40E+00 7.1 0.00000187 -4911.6267172685 -1.76E-06
55 Broy./Diag. 0.40E+00 7.3 0.00000205 -4911.6267216956 -4.43E-06
56 Broy./Diag. 0.40E+00 7.7 0.00000128 -4911.6267187331 2.96E-06
57 Broy./Diag. 0.40E+00 7.3 0.00000123 -4911.6267229426 -4.21E-06
58 Broy./Diag. 0.40E+00 7.2 0.00000101 -4911.6267169065 6.04E-06
59 Broy./Diag. 0.40E+00 6.8 0.00000103 -4911.6267220958 -5.19E-06
60 Broy./Diag. 0.40E+00 7.0 0.00000097 -4911.6267216472 4.49E-07
*** SCF run converged in 60 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008153859314
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.47691946062059
Hartree energy: 1781.61051213381370
Exchange-correlation energy: -779.38767997667514
Electronic entropic energy: -0.23613228307602
Fermi energy: 0.08737745645160
Total energy: -4911.62672164721425
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.626725126735437
MD| ***************************************************************************
MD| Step number 167
MD| Time [fs] 334.000000
MD| Conserved quantity [hartree] -0.491120929662E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 439.791215 311.383744
MD| Energy drift per atom [K] 0.228924213290E+03 0.119736809647E+03
MD| Potential energy [hartree] -0.491162672513E+04 -0.491163641691E+04
MD| Kinetic energy [hartree] 0.417428502708E+00 0.374526456163E+00
MD| Temperature [K] 1112.348848 998.024977
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.02864690 -4911.6239091700 -4.91E+03
2 Broy./Diag. 0.40E+00 7.4 0.03532834 -4911.6586879804 -3.48E-02
3 Broy./Diag. 0.40E+00 7.1 0.05484286 -4911.6526503465 6.04E-03
4 Broy./Diag. 0.40E+00 7.3 0.04005500 -4911.5670015502 8.56E-02
5 Broy./Diag. 0.40E+00 7.1 0.01706866 -4911.6570184695 -9.00E-02
6 Broy./Diag. 0.40E+00 7.2 0.00639507 -4911.6138312304 4.32E-02
7 Broy./Diag. 0.40E+00 7.2 0.00284193 -4911.6231831462 -9.35E-03
8 Broy./Diag. 0.40E+00 7.1 0.00213971 -4911.6288814187 -5.70E-03
9 Broy./Diag. 0.40E+00 7.3 0.00085986 -4911.6287050311 1.76E-04
10 Broy./Diag. 0.40E+00 6.6 0.00064132 -4911.6226381979 6.07E-03
11 Broy./Diag. 0.40E+00 7.3 0.00063763 -4911.6249251370 -2.29E-03
12 Broy./Diag. 0.40E+00 7.2 0.00044846 -4911.6273140468 -2.39E-03
13 Broy./Diag. 0.40E+00 7.0 0.00021696 -4911.6261007714 1.21E-03
14 Broy./Diag. 0.40E+00 7.3 0.00015282 -4911.6260528899 4.79E-05
15 Broy./Diag. 0.40E+00 7.6 0.00015649 -4911.6261457037 -9.28E-05
16 Broy./Diag. 0.40E+00 7.5 0.00015839 -4911.6265633071 -4.18E-04
17 Broy./Diag. 0.40E+00 6.6 0.00014353 -4911.6259820058 5.81E-04
18 Broy./Diag. 0.40E+00 7.4 0.00015788 -4911.6260150092 -3.30E-05
19 Broy./Diag. 0.40E+00 6.8 0.00010509 -4911.6266920119 -6.77E-04
20 Broy./Diag. 0.40E+00 6.7 0.00005752 -4911.6265313404 1.61E-04
21 Broy./Diag. 0.40E+00 6.7 0.00005414 -4911.6264300694 1.01E-04
22 Broy./Diag. 0.40E+00 7.1 0.00005213 -4911.6262491928 1.81E-04
23 Broy./Diag. 0.40E+00 7.0 0.00004144 -4911.6265423014 -2.93E-04
24 Broy./Diag. 0.40E+00 7.9 0.00005384 -4911.6265353900 6.91E-06
25 Broy./Diag. 0.40E+00 6.8 0.00003655 -4911.6263520726 1.83E-04
26 Broy./Diag. 0.40E+00 7.3 0.00001831 -4911.6264504440 -9.84E-05
27 Broy./Diag. 0.40E+00 7.4 0.00001624 -4911.6264904616 -4.00E-05
28 Broy./Diag. 0.40E+00 7.1 0.00001887 -4911.6265317680 -4.13E-05
29 Broy./Diag. 0.40E+00 7.5 0.00001362 -4911.6264425666 8.92E-05
30 Broy./Diag. 0.40E+00 6.8 0.00001913 -4911.6264668209 -2.43E-05
31 Broy./Diag. 0.40E+00 7.0 0.00001589 -4911.6265316041 -6.48E-05
32 Broy./Diag. 0.40E+00 6.7 0.00000877 -4911.6264882282 4.34E-05
33 Broy./Diag. 0.40E+00 7.0 0.00000946 -4911.6264808871 7.34E-06
34 Broy./Diag. 0.40E+00 7.3 0.00001164 -4911.6264721781 8.71E-06
35 Broy./Diag. 0.40E+00 7.1 0.00000885 -4911.6265264741 -5.43E-05
36 Broy./Diag. 0.40E+00 7.1 0.00001017 -4911.6265120299 1.44E-05
37 Broy./Diag. 0.40E+00 7.0 0.00000822 -4911.6264826281 2.94E-05
38 Broy./Diag. 0.40E+00 7.0 0.00000460 -4911.6265100995 -2.75E-05
39 Broy./Diag. 0.40E+00 6.8 0.00000341 -4911.6265101006 -1.13E-09
40 Broy./Diag. 0.40E+00 7.6 0.00000609 -4911.6265132329 -3.13E-06
41 Broy./Diag. 0.40E+00 7.4 0.00000531 -4911.6264869083 2.63E-05
42 Broy./Diag. 0.40E+00 7.3 0.00000553 -4911.6265064078 -1.95E-05
43 Broy./Diag. 0.40E+00 7.1 0.00000524 -4911.6265227733 -1.64E-05
44 Broy./Diag. 0.40E+00 7.3 0.00000271 -4911.6265061937 1.66E-05
45 Broy./Diag. 0.40E+00 7.1 0.00000207 -4911.6265092573 -3.06E-06
46 Broy./Diag. 0.40E+00 7.4 0.00000203 -4911.6265076661 1.59E-06
47 Broy./Diag. 0.40E+00 6.8 0.00000201 -4911.6265168836 -9.22E-06
48 Broy./Diag. 0.40E+00 7.0 0.00000185 -4911.6265105446 6.34E-06
49 Broy./Diag. 0.40E+00 7.1 0.00000229 -4911.6265072134 3.33E-06
50 Broy./Diag. 0.40E+00 7.1 0.00000149 -4911.6265151038 -7.89E-06
51 Broy./Diag. 0.40E+00 7.0 0.00000126 -4911.6265134899 1.61E-06
52 Broy./Diag. 0.40E+00 7.0 0.00000149 -4911.6265143724 -8.82E-07
53 Broy./Diag. 0.40E+00 7.3 0.00000147 -4911.6265094060 4.97E-06
54 Broy./Diag. 0.40E+00 7.7 0.00000115 -4911.6265147273 -5.32E-06
55 Broy./Diag. 0.40E+00 6.9 0.00000123 -4911.6265169826 -2.26E-06
56 Broy./Diag. 0.40E+00 7.2 0.00000070 -4911.6265128243 4.16E-06
*** SCF run converged in 56 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008168754745
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.48203797166116
Hartree energy: 1781.61018186126466
Exchange-correlation energy: -779.39236631032395
Electronic entropic energy: -0.23602553227518
Fermi energy: 0.08738762107820
Total energy: -4911.62651282432671
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.626515904483313
MD| ***************************************************************************
MD| Step number 168
MD| Time [fs] 336.000000
MD| Conserved quantity [hartree] -0.491120119465E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 407.466511 311.955665
MD| Energy drift per atom [K] 0.245755784832E+03 0.120486922595E+03
MD| Potential energy [hartree] -0.491162651590E+04 -0.491163635797E+04
MD| Kinetic energy [hartree] 0.425321257265E+00 0.374828806170E+00
MD| Temperature [K] 1133.381184 998.830669
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.5 0.02818240 -4911.6232001999 -4.91E+03
2 Broy./Diag. 0.40E+00 7.5 0.03778619 -4911.6587665733 -3.56E-02
3 Broy./Diag. 0.40E+00 7.0 0.04227777 -4911.6676151167 -8.85E-03
4 Broy./Diag. 0.40E+00 7.3 0.03106598 -4911.5756169149 9.20E-02
5 Broy./Diag. 0.40E+00 7.0 0.01766003 -4911.6489111837 -7.33E-02
6 Broy./Diag. 0.40E+00 6.8 0.00873150 -4911.6178384025 3.11E-02
7 Broy./Diag. 0.40E+00 7.7 0.00352292 -4911.6260863106 -8.25E-03
8 Broy./Diag. 0.40E+00 7.1 0.00198267 -4911.6219769109 4.11E-03
9 Broy./Diag. 0.40E+00 7.0 0.00166086 -4911.6323881915 -1.04E-02
10 Broy./Diag. 0.40E+00 7.8 0.00092880 -4911.6226529979 9.74E-03
11 Broy./Diag. 0.40E+00 6.9 0.00092901 -4911.6225455593 1.07E-04
12 Broy./Diag. 0.40E+00 7.2 0.00060345 -4911.6267061309 -4.16E-03
13 Broy./Diag. 0.40E+00 7.1 0.00031386 -4911.6263001270 4.06E-04
14 Broy./Diag. 0.40E+00 7.1 0.00024217 -4911.6259196371 3.80E-04
15 Broy./Diag. 0.40E+00 7.4 0.00024131 -4911.6249026663 1.02E-03
16 Broy./Diag. 0.40E+00 7.5 0.00023958 -4911.6263625708 -1.46E-03
17 Broy./Diag. 0.40E+00 7.0 0.00022824 -4911.6261608792 2.02E-04
18 Broy./Diag. 0.40E+00 7.5 0.00023171 -4911.6251606772 1.00E-03
19 Broy./Diag. 0.40E+00 7.0 0.00014766 -4911.6256695406 -5.09E-04
20 Broy./Diag. 0.40E+00 6.8 0.00009983 -4911.6258869635 -2.17E-04
21 Broy./Diag. 0.40E+00 7.4 0.00010199 -4911.6261490131 -2.62E-04
22 Broy./Diag. 0.40E+00 7.3 0.00008441 -4911.6254966713 6.52E-04
23 Broy./Diag. 0.40E+00 7.0 0.00007962 -4911.6257061545 -2.09E-04
24 Broy./Diag. 0.40E+00 7.1 0.00008828 -4911.6260596908 -3.54E-04
25 Broy./Diag. 0.40E+00 7.4 0.00006615 -4911.6258045206 2.55E-04
26 Broy./Diag. 0.40E+00 6.7 0.00004623 -4911.6257210316 8.35E-05
27 Broy./Diag. 0.40E+00 6.9 0.00004945 -4911.6256666982 5.43E-05
28 Broy./Diag. 0.40E+00 7.4 0.00005490 -4911.6260006827 -3.34E-04
29 Broy./Diag. 0.40E+00 7.1 0.00002879 -4911.6258527593 1.48E-04
30 Broy./Diag. 0.40E+00 7.3 0.00003930 -4911.6257269562 1.26E-04
31 Broy./Diag. 0.40E+00 6.9 0.00002689 -4911.6258350357 -1.08E-04
32 Broy./Diag. 0.40E+00 7.3 0.00001393 -4911.6258417737 -6.74E-06
33 Broy./Diag. 0.40E+00 7.3 0.00002020 -4911.6258457002 -3.93E-06
34 Broy./Diag. 0.40E+00 7.3 0.00002869 -4911.6257132725 1.32E-04
35 Broy./Diag. 0.40E+00 7.6 0.00001652 -4911.6258124467 -9.92E-05
36 Broy./Diag. 0.40E+00 6.9 0.00002536 -4911.6258651789 -5.27E-05
37 Broy./Diag. 0.40E+00 7.1 0.00001813 -4911.6257915518 7.36E-05
38 Broy./Diag. 0.40E+00 7.2 0.00000848 -4911.6257994273 -7.88E-06
39 Broy./Diag. 0.40E+00 7.5 0.00000896 -4911.6257888479 1.06E-05
40 Broy./Diag. 0.40E+00 7.3 0.00001307 -4911.6258343848 -4.55E-05
41 Broy./Diag. 0.40E+00 7.2 0.00000826 -4911.6257937823 4.06E-05
42 Broy./Diag. 0.40E+00 7.7 0.00001221 -4911.6257896642 4.12E-06
43 Broy./Diag. 0.40E+00 7.0 0.00001106 -4911.6258208482 -3.12E-05
44 Broy./Diag. 0.40E+00 7.1 0.00000518 -4911.6258069582 1.39E-05
45 Broy./Diag. 0.40E+00 7.4 0.00000607 -4911.6258143732 -7.41E-06
46 Broy./Diag. 0.40E+00 7.1 0.00000712 -4911.6257890286 2.53E-05
47 Broy./Diag. 0.40E+00 7.1 0.00000509 -4911.6258132327 -2.42E-05
48 Broy./Diag. 0.40E+00 7.0 0.00000422 -4911.6258132807 -4.80E-08
49 Broy./Diag. 0.40E+00 7.1 0.00000416 -4911.6258009413 1.23E-05
50 Broy./Diag. 0.40E+00 7.8 0.00000227 -4911.6258072973 -6.36E-06
51 Broy./Diag. 0.40E+00 7.1 0.00000275 -4911.6258039105 3.39E-06
52 Broy./Diag. 0.40E+00 7.3 0.00000377 -4911.6258122654 -8.35E-06
53 Broy./Diag. 0.40E+00 7.0 0.00000359 -4911.6257991842 1.31E-05
54 Broy./Diag. 0.40E+00 7.2 0.00000299 -4911.6258022285 -3.04E-06
55 Broy./Diag. 0.40E+00 7.1 0.00000313 -4911.6258106757 -8.45E-06
56 Broy./Diag. 0.40E+00 7.2 0.00000141 -4911.6258045725 6.10E-06
57 Broy./Diag. 0.40E+00 7.3 0.00000141 -4911.6258058607 -1.29E-06
58 Broy./Diag. 0.40E+00 7.1 0.00000127 -4911.6258016351 4.23E-06
59 Broy./Diag. 0.40E+00 7.2 0.00000164 -4911.6258069482 -5.31E-06
60 Broy./Diag. 0.40E+00 7.1 0.00000114 -4911.6258053542 1.59E-06
61 Broy./Diag. 0.40E+00 7.1 0.00000168 -4911.6258020486 3.31E-06
62 Broy./Diag. 0.40E+00 7.9 0.00000108 -4911.6258055592 -3.51E-06
63 Broy./Diag. 0.40E+00 6.9 0.00000091 -4911.6258044723 1.09E-06
*** SCF run converged in 63 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008186207975
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.49092610694697
Hartree energy: 1781.60788388186802
Exchange-correlation energy: -779.39837476006528
Electronic entropic energy: -0.23589906613940
Fermi energy: 0.08740997135331
Total energy: -4911.62580447234814
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.625804059580332
MD| ***************************************************************************
MD| Step number 169
MD| Time [fs] 338.000000
MD| Conserved quantity [hartree] -0.491119576750E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 462.713721 312.847725
MD| Energy drift per atom [K] 0.257030496301E+03 0.121294872735E+03
MD| Potential energy [hartree] -0.491162580406E+04 -0.491163629552E+04
MD| Kinetic energy [hartree] 0.430036561611E+00 0.375155479279E+00
MD| Temperature [K] 1145.946361 999.701176
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.02848484 -4911.6226502296 -4.91E+03
2 Broy./Diag. 0.40E+00 6.5 0.03922250 -4911.6701572767 -4.75E-02
3 Broy./Diag. 0.40E+00 7.5 0.04604291 -4911.6531346732 1.70E-02
4 Broy./Diag. 0.40E+00 6.6 0.02016049 -4911.5973291907 5.58E-02
5 Broy./Diag. 0.40E+00 6.9 0.01388181 -4911.6371812426 -3.99E-02
6 Broy./Diag. 0.40E+00 7.7 0.00964116 -4911.6231207996 1.41E-02
7 Broy./Diag. 0.40E+00 7.3 0.00426212 -4911.6274491074 -4.33E-03
8 Broy./Diag. 0.40E+00 7.1 0.00261624 -4911.6194818092 7.97E-03
9 Broy./Diag. 0.40E+00 6.8 0.00179701 -4911.6332666326 -1.38E-02
10 Broy./Diag. 0.40E+00 6.9 0.00096915 -4911.6229251575 1.03E-02
11 Broy./Diag. 0.40E+00 7.3 0.00079233 -4911.6227015328 2.24E-04
12 Broy./Diag. 0.40E+00 6.9 0.00060929 -4911.6261471469 -3.45E-03
13 Broy./Diag. 0.40E+00 7.1 0.00039891 -4911.6262506634 -1.04E-04
14 Broy./Diag. 0.40E+00 7.5 0.00025863 -4911.6259987773 2.52E-04
15 Broy./Diag. 0.40E+00 6.9 0.00026982 -4911.6244062524 1.59E-03
16 Broy./Diag. 0.40E+00 7.4 0.00023608 -4911.6259819297 -1.58E-03
17 Broy./Diag. 0.40E+00 7.5 0.00019402 -4911.6259739374 7.99E-06
18 Broy./Diag. 0.40E+00 7.0 0.00023307 -4911.6249576393 1.02E-03
19 Broy./Diag. 0.40E+00 6.6 0.00016880 -4911.6250535523 -9.59E-05
20 Broy./Diag. 0.40E+00 7.2 0.00011245 -4911.6253246300 -2.71E-04
21 Broy./Diag. 0.40E+00 7.4 0.00013595 -4911.6260004184 -6.76E-04
22 Broy./Diag. 0.40E+00 7.0 0.00007705 -4911.6251147519 8.86E-04
23 Broy./Diag. 0.40E+00 7.1 0.00007355 -4911.6251694917 -5.47E-05
24 Broy./Diag. 0.40E+00 6.7 0.00009329 -4911.6255727950 -4.03E-04
25 Broy./Diag. 0.40E+00 6.9 0.00007606 -4911.6254246776 1.48E-04
26 Broy./Diag. 0.40E+00 7.1 0.00005061 -4911.6252724146 1.52E-04
27 Broy./Diag. 0.40E+00 7.2 0.00006605 -4911.6250272456 2.45E-04
28 Broy./Diag. 0.40E+00 8.0 0.00005280 -4911.6254892848 -4.62E-04
29 Broy./Diag. 0.40E+00 7.3 0.00002574 -4911.6254095521 7.97E-05
30 Broy./Diag. 0.40E+00 7.0 0.00003705 -4911.6252233462 1.86E-04
31 Broy./Diag. 0.40E+00 7.5 0.00003048 -4911.6252635966 -4.03E-05
32 Broy./Diag. 0.40E+00 8.2 0.00001908 -4911.6253029011 -3.93E-05
33 Broy./Diag. 0.40E+00 8.2 0.00002611 -4911.6253583904 -5.55E-05
34 Broy./Diag. 0.40E+00 8.8 0.00002762 -4911.6251645222 1.94E-04
35 Broy./Diag. 0.40E+00 10.4 0.00001360 -4911.6252246013 -6.01E-05
36 Broy./Diag. 0.40E+00 10.0 0.00002236 -4911.6253050296 -8.04E-05
37 Broy./Diag. 0.40E+00 11.8 0.00001857 -4911.6252736503 3.14E-05
38 Broy./Diag. 0.40E+00 7.1 0.00001111 -4911.6252457120 2.79E-05
39 Broy./Diag. 0.40E+00 7.2 0.00000968 -4911.6252078673 3.78E-05
40 Broy./Diag. 0.40E+00 7.5 0.00001418 -4911.6252854217 -7.76E-05
41 Broy./Diag. 0.40E+00 6.7 0.00000700 -4911.6252556480 2.98E-05
42 Broy./Diag. 0.40E+00 7.5 0.00001093 -4911.6252249853 3.07E-05
43 Broy./Diag. 0.40E+00 7.1 0.00001068 -4911.6252356837 -1.07E-05
44 Broy./Diag. 0.40E+00 7.2 0.00000674 -4911.6252423360 -6.65E-06
45 Broy./Diag. 0.40E+00 7.2 0.00000459 -4911.6252660482 -2.37E-05
46 Broy./Diag. 0.40E+00 7.0 0.00000738 -4911.6252183736 4.77E-05
47 Broy./Diag. 0.40E+00 7.3 0.00000446 -4911.6252365600 -1.82E-05
48 Broy./Diag. 0.40E+00 7.1 0.00000410 -4911.6252477403 -1.12E-05
49 Broy./Diag. 0.40E+00 7.3 0.00000418 -4911.6252388434 8.90E-06
50 Broy./Diag. 0.40E+00 6.9 0.00000284 -4911.6252356914 3.15E-06
51 Broy./Diag. 0.40E+00 7.5 0.00000233 -4911.6252261507 9.54E-06
52 Broy./Diag. 0.40E+00 7.5 0.00000371 -4911.6252441574 -1.80E-05
53 Broy./Diag. 0.40E+00 6.9 0.00000286 -4911.6252323329 1.18E-05
54 Broy./Diag. 0.40E+00 7.0 0.00000260 -4911.6252284480 3.88E-06
55 Broy./Diag. 0.40E+00 7.3 0.00000292 -4911.6252325231 -4.08E-06
56 Broy./Diag. 0.40E+00 8.1 0.00000169 -4911.6252324817 4.13E-08
57 Broy./Diag. 0.40E+00 7.5 0.00000133 -4911.6252357557 -3.27E-06
58 Broy./Diag. 0.40E+00 10.1 0.00000152 -4911.6252260648 9.69E-06
59 Broy./Diag. 0.40E+00 8.2 0.00000144 -4911.6252312641 -5.20E-06
60 Broy./Diag. 0.40E+00 10.3 0.00000101 -4911.6252319498 -6.86E-07
61 Broy./Diag. 0.40E+00 8.3 0.00000157 -4911.6252288356 3.11E-06
62 Broy./Diag. 0.40E+00 7.3 0.00000110 -4911.6252292338 -3.98E-07
63 Broy./Diag. 0.40E+00 7.1 0.00000087 -4911.6252272130 2.02E-06
*** SCF run converged in 63 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008198824148
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.50332662414257
Hartree energy: 1781.60341717673623
Exchange-correlation energy: -779.40590594059881
Electronic entropic energy: -0.23572458029380
Fermi energy: 0.08744437111789
Total energy: -4911.62522721295682
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.625226694456614
MD| ***************************************************************************
MD| Step number 170
MD| Time [fs] 340.000000
MD| Conserved quantity [hartree] -0.491120362089E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 483.113381 313.849288
MD| Energy drift per atom [K] 0.240715352464E+03 0.121997346145E+03
MD| Potential energy [hartree] -0.491162522669E+04 -0.491163623041E+04
MD| Kinetic energy [hartree] 0.421605805217E+00 0.375428716490E+00
MD| Temperature [K] 1123.480377 1000.429289
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.02838043 -4911.6231380573 -4.91E+03
2 Broy./Diag. 0.40E+00 7.4 0.04292765 -4911.6554074747 -3.23E-02
3 Broy./Diag. 0.40E+00 6.9 0.04842681 -4911.7025323948 -4.71E-02
4 Broy./Diag. 0.40E+00 7.2 0.01891492 -4911.5829392479 1.20E-01
5 Broy./Diag. 0.40E+00 7.1 0.01127784 -4911.6345569425 -5.16E-02
6 Broy./Diag. 0.40E+00 7.1 0.00912819 -4911.6312601236 3.30E-03
7 Broy./Diag. 0.40E+00 7.1 0.00493473 -4911.6295287392 1.73E-03
8 Broy./Diag. 0.40E+00 7.2 0.00309252 -4911.6197023137 9.83E-03
9 Broy./Diag. 0.40E+00 7.2 0.00160929 -4911.6342336688 -1.45E-02
10 Broy./Diag. 0.40E+00 7.5 0.00082302 -4911.6250396323 9.19E-03
11 Broy./Diag. 0.40E+00 7.3 0.00056360 -4911.6240382329 1.00E-03
12 Broy./Diag. 0.40E+00 7.1 0.00054341 -4911.6272636715 -3.23E-03
13 Broy./Diag. 0.40E+00 7.5 0.00043334 -4911.6275329063 -2.69E-04
14 Broy./Diag. 0.40E+00 7.1 0.00032678 -4911.6268727258 6.60E-04
15 Broy./Diag. 0.40E+00 7.5 0.00027652 -4911.6251417587 1.73E-03
16 Broy./Diag. 0.40E+00 7.2 0.00023823 -4911.6268168340 -1.68E-03
17 Broy./Diag. 0.40E+00 7.3 0.00015208 -4911.6268183115 -1.48E-06
18 Broy./Diag. 0.40E+00 7.7 0.00021265 -4911.6256773051 1.14E-03
19 Broy./Diag. 0.40E+00 7.9 0.00017369 -4911.6256957577 -1.85E-05
20 Broy./Diag. 0.40E+00 7.0 0.00014280 -4911.6260592724 -3.64E-04
21 Broy./Diag. 0.40E+00 7.1 0.00013296 -4911.6267186547 -6.59E-04
22 Broy./Diag. 0.40E+00 7.1 0.00007935 -4911.6257642936 9.54E-04
23 Broy./Diag. 0.40E+00 7.3 0.00005710 -4911.6257888966 -2.46E-05
24 Broy./Diag. 0.40E+00 7.1 0.00008574 -4911.6262008782 -4.12E-04
25 Broy./Diag. 0.40E+00 7.4 0.00007957 -4911.6260171184 1.84E-04
26 Broy./Diag. 0.40E+00 7.2 0.00005642 -4911.6258468427 1.70E-04
27 Broy./Diag. 0.40E+00 7.1 0.00006450 -4911.6256314268 2.15E-04
28 Broy./Diag. 0.40E+00 6.8 0.00005626 -4911.6260965679 -4.65E-04
29 Broy./Diag. 0.40E+00 7.3 0.00002552 -4911.6259742504 1.22E-04
30 Broy./Diag. 0.40E+00 7.2 0.00003485 -4911.6257578826 2.16E-04
31 Broy./Diag. 0.40E+00 7.1 0.00003460 -4911.6258102079 -5.23E-05
32 Broy./Diag. 0.40E+00 6.4 0.00002406 -4911.6258576795 -4.75E-05
33 Broy./Diag. 0.40E+00 7.1 0.00002347 -4911.6258916417 -3.40E-05
34 Broy./Diag. 0.40E+00 7.1 0.00002523 -4911.6257026262 1.89E-04
35 Broy./Diag. 0.40E+00 7.1 0.00001309 -4911.6257638341 -6.12E-05
36 Broy./Diag. 0.40E+00 7.3 0.00001852 -4911.6258350342 -7.12E-05
37 Broy./Diag. 0.40E+00 7.0 0.00001809 -4911.6257951265 3.99E-05
38 Broy./Diag. 0.40E+00 7.2 0.00001327 -4911.6257535070 4.16E-05
39 Broy./Diag. 0.40E+00 7.3 0.00001032 -4911.6257305063 2.30E-05
40 Broy./Diag. 0.40E+00 7.0 0.00001533 -4911.6258090073 -7.85E-05
41 Broy./Diag. 0.40E+00 7.6 0.00000728 -4911.6257695850 3.94E-05
42 Broy./Diag. 0.40E+00 7.2 0.00000899 -4911.6257284071 4.12E-05
43 Broy./Diag. 0.40E+00 7.2 0.00000965 -4911.6257447519 -1.63E-05
44 Broy./Diag. 0.40E+00 7.1 0.00000763 -4911.6257544757 -9.72E-06
45 Broy./Diag. 0.40E+00 6.8 0.00000508 -4911.6257668258 -1.24E-05
46 Broy./Diag. 0.40E+00 7.2 0.00000683 -4911.6257215299 4.53E-05
47 Broy./Diag. 0.40E+00 7.5 0.00000432 -4911.6257413952 -1.99E-05
48 Broy./Diag. 0.40E+00 7.3 0.00000406 -4911.6257572961 -1.59E-05
49 Broy./Diag. 0.40E+00 7.2 0.00000440 -4911.6257397072 1.76E-05
50 Broy./Diag. 0.40E+00 7.4 0.00000364 -4911.6257326204 7.09E-06
51 Broy./Diag. 0.40E+00 6.9 0.00000283 -4911.6257271526 5.47E-06
52 Broy./Diag. 0.40E+00 7.3 0.00000344 -4911.6257466348 -1.95E-05
53 Broy./Diag. 0.40E+00 6.9 0.00000227 -4911.6257323614 1.43E-05
54 Broy./Diag. 0.40E+00 6.9 0.00000197 -4911.6257259447 6.42E-06
55 Broy./Diag. 0.40E+00 6.9 0.00000256 -4911.6257323117 -6.37E-06
56 Broy./Diag. 0.40E+00 7.2 0.00000195 -4911.6257337333 -1.42E-06
57 Broy./Diag. 0.40E+00 7.1 0.00000153 -4911.6257324869 1.25E-06
58 Broy./Diag. 0.40E+00 7.2 0.00000174 -4911.6257220276 1.05E-05
59 Broy./Diag. 0.40E+00 7.2 0.00000146 -4911.6257289707 -6.94E-06
60 Broy./Diag. 0.40E+00 7.3 0.00000096 -4911.6257310713 -2.10E-06
*** SCF run converged in 60 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008200502584
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.51359530021000
Hartree energy: 1781.59952861374541
Exchange-correlation energy: -779.41304070869387
Electronic entropic energy: -0.23547375073280
Fermi energy: 0.08748407763489
Total energy: -4911.62573107127446
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.625721403703210
MD| ***************************************************************************
MD| Step number 171
MD| Time [fs] 342.000000
MD| Conserved quantity [hartree] -0.491120804088E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 439.935339 314.586633
MD| Energy drift per atom [K] 0.231532979482E+03 0.122637905404E+03
MD| Potential energy [hartree] -0.491162572140E+04 -0.491163616896E+04
MD| Kinetic energy [hartree] 0.417680524757E+00 0.375675803089E+00
MD| Temperature [K] 1113.020427 1001.087717
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.0 0.03143563 -4911.6244896864 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.05402601 -4911.6479904133 -2.35E-02
3 Broy./Diag. 0.40E+00 7.1 0.05337631 -4911.7442612583 -9.63E-02
4 Broy./Diag. 0.40E+00 7.3 0.02144158 -4911.5653641000 1.79E-01
5 Broy./Diag. 0.40E+00 7.3 0.01574017 -4911.6474772872 -8.21E-02
6 Broy./Diag. 0.40E+00 7.3 0.01024899 -4911.6251873938 2.23E-02
7 Broy./Diag. 0.40E+00 7.2 0.00431691 -4911.6347535871 -9.57E-03
8 Broy./Diag. 0.40E+00 7.2 0.00261083 -4911.6227896397 1.20E-02
9 Broy./Diag. 0.40E+00 7.7 0.00160797 -4911.6353061216 -1.25E-02
10 Broy./Diag. 0.40E+00 7.1 0.00086722 -4911.6278169815 7.49E-03
11 Broy./Diag. 0.40E+00 6.8 0.00063842 -4911.6264272680 1.39E-03
12 Broy./Diag. 0.40E+00 7.1 0.00065157 -4911.6298262217 -3.40E-03
13 Broy./Diag. 0.40E+00 7.3 0.00049046 -4911.6290644915 7.62E-04
14 Broy./Diag. 0.40E+00 6.9 0.00024155 -4911.6286856543 3.79E-04
15 Broy./Diag. 0.40E+00 7.2 0.00031516 -4911.6272329235 1.45E-03
16 Broy./Diag. 0.40E+00 8.0 0.00028373 -4911.6286302743 -1.40E-03
17 Broy./Diag. 0.40E+00 6.9 0.00019731 -4911.6283869886 2.43E-04
18 Broy./Diag. 0.40E+00 7.3 0.00023974 -4911.6272174900 1.17E-03
19 Broy./Diag. 0.40E+00 7.4 0.00020814 -4911.6276334977 -4.16E-04
20 Broy./Diag. 0.40E+00 7.3 0.00012176 -4911.6277051324 -7.16E-05
21 Broy./Diag. 0.40E+00 6.9 0.00012858 -4911.6280478465 -3.43E-04
22 Broy./Diag. 0.40E+00 7.5 0.00009311 -4911.6273450086 7.03E-04
23 Broy./Diag. 0.40E+00 7.7 0.00006349 -4911.6274169766 -7.20E-05
24 Broy./Diag. 0.40E+00 8.0 0.00008504 -4911.6277351279 -3.18E-04
25 Broy./Diag. 0.40E+00 7.5 0.00007878 -4911.6274355496 3.00E-04
26 Broy./Diag. 0.40E+00 6.9 0.00004817 -4911.6274292893 6.26E-06
27 Broy./Diag. 0.40E+00 7.0 0.00005970 -4911.6272823762 1.47E-04
28 Broy./Diag. 0.40E+00 7.3 0.00006361 -4911.6275844459 -3.02E-04
29 Broy./Diag. 0.40E+00 7.1 0.00002789 -4911.6274055197 1.79E-04
30 Broy./Diag. 0.40E+00 7.1 0.00004272 -4911.6272569138 1.49E-04
31 Broy./Diag. 0.40E+00 7.2 0.00004038 -4911.6273779380 -1.21E-04
32 Broy./Diag. 0.40E+00 7.4 0.00002310 -4911.6273140876 6.39E-05
33 Broy./Diag. 0.40E+00 7.1 0.00001844 -4911.6273513347 -3.72E-05
34 Broy./Diag. 0.40E+00 7.1 0.00002460 -4911.6272400837 1.11E-04
35 Broy./Diag. 0.40E+00 7.5 0.00001264 -4911.6272927084 -5.26E-05
36 Broy./Diag. 0.40E+00 6.9 0.00001905 -4911.6273038328 -1.11E-05
37 Broy./Diag. 0.40E+00 6.9 0.00001945 -4911.6272507264 5.31E-05
38 Broy./Diag. 0.40E+00 7.1 0.00001344 -4911.6272625102 -1.18E-05
39 Broy./Diag. 0.40E+00 7.1 0.00000862 -4911.6272301863 3.23E-05
40 Broy./Diag. 0.40E+00 7.3 0.00001569 -4911.6272611009 -3.09E-05
41 Broy./Diag. 0.40E+00 7.9 0.00000917 -4911.6272289554 3.21E-05
42 Broy./Diag. 0.40E+00 7.3 0.00000921 -4911.6272217425 7.21E-06
43 Broy./Diag. 0.40E+00 7.2 0.00000972 -4911.6272352821 -1.35E-05
44 Broy./Diag. 0.40E+00 7.5 0.00000641 -4911.6272144524 2.08E-05
45 Broy./Diag. 0.40E+00 7.1 0.00000359 -4911.6272309912 -1.65E-05
46 Broy./Diag. 0.40E+00 7.3 0.00000655 -4911.6272106354 2.04E-05
47 Broy./Diag. 0.40E+00 7.3 0.00000557 -4911.6272192032 -8.57E-06
48 Broy./Diag. 0.40E+00 7.3 0.00000422 -4911.6272139289 5.27E-06
49 Broy./Diag. 0.40E+00 7.1 0.00000547 -4911.6272028188 1.11E-05
50 Broy./Diag. 0.40E+00 7.1 0.00000401 -4911.6272139299 -1.11E-05
51 Broy./Diag. 0.40E+00 6.9 0.00000239 -4911.6271991885 1.47E-05
52 Broy./Diag. 0.40E+00 7.2 0.00000302 -4911.6272068993 -7.71E-06
53 Broy./Diag. 0.40E+00 7.5 0.00000275 -4911.6271995485 7.35E-06
54 Broy./Diag. 0.40E+00 6.9 0.00000181 -4911.6272021666 -2.62E-06
55 Broy./Diag. 0.40E+00 6.9 0.00000261 -4911.6272019873 1.79E-07
56 Broy./Diag. 0.40E+00 7.3 0.00000196 -4911.6271951602 6.83E-06
57 Broy./Diag. 0.40E+00 7.2 0.00000130 -4911.6271990032 -3.84E-06
58 Broy./Diag. 0.40E+00 7.3 0.00000170 -4911.6271948117 4.19E-06
59 Broy./Diag. 0.40E+00 7.0 0.00000180 -4911.6271963380 -1.53E-06
60 Broy./Diag. 0.40E+00 7.0 0.00000105 -4911.6271926943 3.64E-06
61 Broy./Diag. 0.40E+00 7.3 0.00000155 -4911.6271923350 3.59E-07
62 Broy./Diag. 0.40E+00 6.6 0.00000114 -4911.6271958540 -3.52E-06
63 Broy./Diag. 0.40E+00 7.3 0.00000062 -4911.6271914796 4.37E-06
*** SCF run converged in 63 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008194092793
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.52718036586339
Hartree energy: 1781.59292603887434
Exchange-correlation energy: -779.42180360518762
Electronic entropic energy: -0.23515371895450
Fermi energy: 0.08753621213544
Total energy: -4911.62719147964071
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.627187538722865
MD| ***************************************************************************
MD| Step number 172
MD| Time [fs] 344.000000
MD| Conserved quantity [hartree] -0.491120353079E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 463.143349 315.450335
MD| Energy drift per atom [K] 0.240902527917E+03 0.123325490419E+03
MD| Potential energy [hartree] -0.491162718754E+04 -0.491163611674E+04
MD| Kinetic energy [hartree] 0.423656747498E+00 0.375954762068E+00
MD| Temperature [K] 1128.945656 1001.831077
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.03707740 -4911.6262142881 -4.91E+03
2 Broy./Diag. 0.40E+00 6.7 0.06791642 -4911.6690596062 -4.28E-02
3 Broy./Diag. 0.40E+00 6.6 0.06465712 -4911.7112894332 -4.22E-02
4 Broy./Diag. 0.40E+00 7.5 0.02131324 -4911.5859500010 1.25E-01
5 Broy./Diag. 0.40E+00 7.1 0.01615457 -4911.6567577203 -7.08E-02
6 Broy./Diag. 0.40E+00 7.1 0.01065766 -4911.6227920523 3.40E-02
7 Broy./Diag. 0.40E+00 7.1 0.00473520 -4911.6388554169 -1.61E-02
8 Broy./Diag. 0.40E+00 7.1 0.00246754 -4911.6270891967 1.18E-02
9 Broy./Diag. 0.40E+00 7.2 0.00130185 -4911.6365969811 -9.51E-03
10 Broy./Diag. 0.40E+00 7.1 0.00088606 -4911.6298889765 6.71E-03
11 Broy./Diag. 0.40E+00 7.3 0.00050229 -4911.6303091503 -4.20E-04
12 Broy./Diag. 0.40E+00 7.4 0.00064049 -4911.6327038199 -2.39E-03
13 Broy./Diag. 0.40E+00 7.3 0.00051951 -4911.6309247315 1.78E-03
14 Broy./Diag. 0.40E+00 7.1 0.00026289 -4911.6308914698 3.33E-05
15 Broy./Diag. 0.40E+00 7.1 0.00026955 -4911.6298203131 1.07E-03
16 Broy./Diag. 0.40E+00 7.3 0.00028444 -4911.6307481057 -9.28E-04
17 Broy./Diag. 0.40E+00 6.9 0.00018697 -4911.6298759291 8.72E-04
18 Broy./Diag. 0.40E+00 7.1 0.00019609 -4911.6292830430 5.93E-04
19 Broy./Diag. 0.40E+00 7.5 0.00021804 -4911.6298468503 -5.64E-04
20 Broy./Diag. 0.40E+00 6.9 0.00013600 -4911.6295945090 2.52E-04
21 Broy./Diag. 0.40E+00 6.9 0.00008439 -4911.6296238935 -2.94E-05
22 Broy./Diag. 0.40E+00 7.5 0.00009018 -4911.6292253786 3.99E-04
23 Broy./Diag. 0.40E+00 6.9 0.00006376 -4911.6294039847 -1.79E-04
24 Broy./Diag. 0.40E+00 7.3 0.00005471 -4911.6294778653 -7.39E-05
25 Broy./Diag. 0.40E+00 6.9 0.00005827 -4911.6292493617 2.29E-04
26 Broy./Diag. 0.40E+00 7.9 0.00004049 -4911.6293144705 -6.51E-05
27 Broy./Diag. 0.40E+00 7.3 0.00003122 -4911.6292382436 7.62E-05
28 Broy./Diag. 0.40E+00 7.1 0.00004320 -4911.6293684674 -1.30E-04
29 Broy./Diag. 0.40E+00 7.3 0.00003254 -4911.6292012881 1.67E-04
30 Broy./Diag. 0.40E+00 7.7 0.00003268 -4911.6291655710 3.57E-05
31 Broy./Diag. 0.40E+00 7.2 0.00003457 -4911.6292644617 -9.89E-05
32 Broy./Diag. 0.40E+00 7.2 0.00002210 -4911.6291599628 1.04E-04
33 Broy./Diag. 0.40E+00 7.0 0.00001119 -4911.6292011504 -4.12E-05
34 Broy./Diag. 0.40E+00 7.5 0.00001683 -4911.6291364549 6.47E-05
35 Broy./Diag. 0.40E+00 8.0 0.00001362 -4911.6291767349 -4.03E-05
36 Broy./Diag. 0.40E+00 6.9 0.00001223 -4911.6291578245 1.89E-05
37 Broy./Diag. 0.40E+00 7.0 0.00001532 -4911.6291208901 3.69E-05
38 Broy./Diag. 0.40E+00 7.2 0.00001328 -4911.6291465203 -2.56E-05
39 Broy./Diag. 0.40E+00 6.9 0.00000770 -4911.6291095785 3.69E-05
40 Broy./Diag. 0.40E+00 7.0 0.00001037 -4911.6291220751 -1.25E-05
41 Broy./Diag. 0.40E+00 7.1 0.00000924 -4911.6291012760 2.08E-05
42 Broy./Diag. 0.40E+00 7.3 0.00000616 -4911.6291058175 -4.54E-06
43 Broy./Diag. 0.40E+00 8.2 0.00000715 -4911.6291087594 -2.94E-06
44 Broy./Diag. 0.40E+00 7.1 0.00000548 -4911.6290893920 1.94E-05
45 Broy./Diag. 0.40E+00 6.9 0.00000297 -4911.6291044461 -1.51E-05
46 Broy./Diag. 0.40E+00 7.1 0.00000423 -4911.6290914922 1.30E-05
47 Broy./Diag. 0.40E+00 7.0 0.00000500 -4911.6290934895 -2.00E-06
48 Broy./Diag. 0.40E+00 7.1 0.00000298 -4911.6290850195 8.47E-06
49 Broy./Diag. 0.40E+00 6.9 0.00000461 -4911.6290826186 2.40E-06
50 Broy./Diag. 0.40E+00 7.3 0.00000389 -4911.6290931695 -1.06E-05
51 Broy./Diag. 0.40E+00 7.5 0.00000201 -4911.6290755366 1.76E-05
52 Broy./Diag. 0.40E+00 7.3 0.00000188 -4911.6290821291 -6.59E-06
53 Broy./Diag. 0.40E+00 7.2 0.00000241 -4911.6290788542 3.27E-06
54 Broy./Diag. 0.40E+00 7.6 0.00000131 -4911.6290811065 -2.25E-06
55 Broy./Diag. 0.40E+00 7.0 0.00000196 -4911.6290780199 3.09E-06
56 Broy./Diag. 0.40E+00 7.0 0.00000177 -4911.6290725563 5.46E-06
57 Broy./Diag. 0.40E+00 7.3 0.00000113 -4911.6290782719 -5.72E-06
58 Broy./Diag. 0.40E+00 7.2 0.00000105 -4911.6290742414 4.03E-06
59 Broy./Diag. 0.40E+00 7.6 0.00000150 -4911.6290732836 9.58E-07
60 Broy./Diag. 0.40E+00 7.6 0.00000099 -4911.6290708394 2.44E-06
*** SCF run converged in 60 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008185905867
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.54682047937604
Hartree energy: 1781.58227102909382
Exchange-correlation energy: -779.43303287917990
Electronic entropic energy: -0.23478882466731
Fermi energy: 0.08760197679992
Total energy: -4911.62907083936989
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.629066977413459
MD| ***************************************************************************
MD| Step number 173
MD| Time [fs] 346.000000
MD| Conserved quantity [hartree] -0.491122180122E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 441.024138 316.176195
MD| Energy drift per atom [K] 0.202946354226E+03 0.123785726626E+03
MD| Potential energy [hartree] -0.491162906698E+04 -0.491163607599E+04
MD| Kinetic energy [hartree] 0.407265756819E+00 0.376135750477E+00
MD| Temperature [K] 1085.267519 1002.313369
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.04264638 -4911.6275984944 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.06463865 -4911.6845316071 -5.69E-02
3 Broy./Diag. 0.40E+00 7.4 0.06326900 -4911.6770276542 7.50E-03
4 Broy./Diag. 0.40E+00 7.3 0.02265280 -4911.6156677553 6.14E-02
5 Broy./Diag. 0.40E+00 7.1 0.01232331 -4911.6521564795 -3.65E-02
6 Broy./Diag. 0.40E+00 7.2 0.01030636 -4911.6262092060 2.59E-02
7 Broy./Diag. 0.40E+00 7.4 0.00626625 -4911.6436700129 -1.75E-02
8 Broy./Diag. 0.40E+00 6.7 0.00325320 -4911.6263835374 1.73E-02
9 Broy./Diag. 0.40E+00 7.3 0.00078110 -4911.6367138348 -1.03E-02
10 Broy./Diag. 0.40E+00 7.2 0.00068000 -4911.6322462432 4.47E-03
11 Broy./Diag. 0.40E+00 7.3 0.00031496 -4911.6340331063 -1.79E-03
12 Broy./Diag. 0.40E+00 7.4 0.00034145 -4911.6345966497 -5.64E-04
13 Broy./Diag. 0.40E+00 7.3 0.00040567 -4911.6324489746 2.15E-03
14 Broy./Diag. 0.40E+00 7.1 0.00035624 -4911.6327406491 -2.92E-04
15 Broy./Diag. 0.40E+00 7.3 0.00020482 -4911.6316575086 1.08E-03
16 Broy./Diag. 0.40E+00 7.1 0.00017110 -4911.6323244362 -6.67E-04
17 Broy./Diag. 0.40E+00 7.4 0.00013210 -4911.6310449341 1.28E-03
18 Broy./Diag. 0.40E+00 7.4 0.00009860 -4911.6311084134 -6.35E-05
19 Broy./Diag. 0.40E+00 7.5 0.00011056 -4911.6311937131 -8.53E-05
20 Broy./Diag. 0.40E+00 7.1 0.00012308 -4911.6307646212 4.29E-04
21 Broy./Diag. 0.40E+00 7.1 0.00007681 -4911.6309624253 -1.98E-04
22 Broy./Diag. 0.40E+00 7.3 0.00004516 -4911.6307037787 2.59E-04
23 Broy./Diag. 0.40E+00 7.3 0.00004461 -4911.6309080958 -2.04E-04
24 Broy./Diag. 0.40E+00 6.9 0.00003310 -4911.6307797296 1.28E-04
25 Broy./Diag. 0.40E+00 6.9 0.00003186 -4911.6307170444 6.27E-05
26 Broy./Diag. 0.40E+00 7.3 0.00003883 -4911.6307965914 -7.95E-05
27 Broy./Diag. 0.40E+00 6.9 0.00003001 -4911.6307130909 8.35E-05
28 Broy./Diag. 0.40E+00 8.0 0.00001411 -4911.6307931256 -8.00E-05
29 Broy./Diag. 0.40E+00 8.4 0.00001573 -4911.6307064041 8.67E-05
30 Broy./Diag. 0.40E+00 8.3 0.00001502 -4911.6307338823 -2.75E-05
31 Broy./Diag. 0.40E+00 10.8 0.00001132 -4911.6307387550 -4.87E-06
32 Broy./Diag. 0.40E+00 9.7 0.00001502 -4911.6307106294 2.81E-05
33 Broy./Diag. 0.40E+00 12.4 0.00001332 -4911.6307301011 -1.95E-05
34 Broy./Diag. 0.40E+00 7.4 0.00000641 -4911.6306853885 4.47E-05
35 Broy./Diag. 0.40E+00 7.4 0.00000570 -4911.6307178855 -3.25E-05
36 Broy./Diag. 0.40E+00 7.1 0.00000664 -4911.6307063782 1.15E-05
37 Broy./Diag. 0.40E+00 7.1 0.00000505 -4911.6306971423 9.24E-06
38 Broy./Diag. 0.40E+00 7.7 0.00000669 -4911.6306976649 -5.23E-07
39 Broy./Diag. 0.40E+00 7.4 0.00000634 -4911.6306894158 8.25E-06
40 Broy./Diag. 0.40E+00 7.1 0.00000340 -4911.6307088773 -1.95E-05
41 Broy./Diag. 0.40E+00 6.7 0.00000249 -4911.6306873399 2.15E-05
42 Broy./Diag. 0.40E+00 7.2 0.00000300 -4911.6306847653 2.57E-06
43 Broy./Diag. 0.40E+00 7.2 0.00000288 -4911.6306898147 -5.05E-06
44 Broy./Diag. 0.40E+00 7.3 0.00000340 -4911.6306891756 6.39E-07
45 Broy./Diag. 0.40E+00 7.2 0.00000308 -4911.6306889906 1.85E-07
46 Broy./Diag. 0.40E+00 7.7 0.00000177 -4911.6306757297 1.33E-05
47 Broy./Diag. 0.40E+00 6.9 0.00000140 -4911.6306863429 -1.06E-05
48 Broy./Diag. 0.40E+00 7.1 0.00000131 -4911.6306865849 -2.42E-07
49 Broy./Diag. 0.40E+00 7.3 0.00000156 -4911.6306803291 6.26E-06
50 Broy./Diag. 0.40E+00 7.3 0.00000171 -4911.6306784950 1.83E-06
51 Broy./Diag. 0.40E+00 7.3 0.00000169 -4911.6306785730 -7.80E-08
52 Broy./Diag. 0.40E+00 7.6 0.00000097 -4911.6306845497 -5.98E-06
*** SCF run converged in 52 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008180406632
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.56951607224391
Hartree energy: 1781.56964742674813
Exchange-correlation energy: -779.44513046423140
Electronic entropic energy: -0.23437685379792
Fermi energy: 0.08767973347898
Total energy: -4911.63068454970289
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.630673648400261
MD| ***************************************************************************
MD| Step number 174
MD| Time [fs] 348.000000
MD| Conserved quantity [hartree] -0.491122267817E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 399.005689 316.652226
MD| Energy drift per atom [K] 0.201124525143E+03 0.124230202479E+03
MD| Potential energy [hartree] -0.491163067365E+04 -0.491163604494E+04
MD| Kinetic energy [hartree] 0.407995479569E+00 0.376318852368E+00
MD| Temperature [K] 1087.212058 1002.801292
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 7.8 0.04911781 -4911.6278091451 -4.91E+03
2 Broy./Diag. 0.40E+00 9.8 0.06368797 -4911.6885708138 -6.08E-02
3 Broy./Diag. 0.40E+00 9.1 0.06192457 -4911.6695608728 1.90E-02
4 Broy./Diag. 0.40E+00 7.3 0.01906290 -4911.6161218689 5.34E-02
5 Broy./Diag. 0.40E+00 7.0 0.01473333 -4911.6619360938 -4.58E-02
6 Broy./Diag. 0.40E+00 7.3 0.01146215 -4911.6181331416 4.38E-02
7 Broy./Diag. 0.40E+00 6.8 0.00595332 -4911.6456234225 -2.75E-02
8 Broy./Diag. 0.40E+00 7.1 0.00273605 -4911.6309371351 1.47E-02
9 Broy./Diag. 0.40E+00 7.9 0.00057956 -4911.6369275433 -5.99E-03
10 Broy./Diag. 0.40E+00 7.3 0.00055848 -4911.6340468079 2.88E-03
11 Broy./Diag. 0.40E+00 7.1 0.00023300 -4911.6350902649 -1.04E-03
12 Broy./Diag. 0.40E+00 8.2 0.00021106 -4911.6354362633 -3.46E-04
13 Broy./Diag. 0.40E+00 7.3 0.00016689 -4911.6322961715 3.14E-03
14 Broy./Diag. 0.40E+00 6.6 0.00019417 -4911.6327767176 -4.81E-04
15 Broy./Diag. 0.40E+00 7.0 0.00020405 -4911.6324137200 3.63E-04
16 Broy./Diag. 0.40E+00 7.0 0.00016488 -4911.6316895664 7.24E-04
17 Broy./Diag. 0.40E+00 7.5 0.00009253 -4911.6313067440 3.83E-04
18 Broy./Diag. 0.40E+00 7.3 0.00003418 -4911.6315593554 -2.53E-04
19 Broy./Diag. 0.40E+00 7.3 0.00003038 -4911.6310806095 4.79E-04
20 Broy./Diag. 0.40E+00 7.1 0.00003157 -4911.6312922022 -2.12E-04
21 Broy./Diag. 0.40E+00 7.1 0.00003899 -4911.6311804568 1.12E-04
22 Broy./Diag. 0.40E+00 7.0 0.00002707 -4911.6311104183 7.00E-05
23 Broy./Diag. 0.40E+00 7.1 0.00001465 -4911.6310770749 3.33E-05
24 Broy./Diag. 0.40E+00 7.2 0.00001653 -4911.6311124514 -3.54E-05
25 Broy./Diag. 0.40E+00 7.4 0.00000861 -4911.6309534350 1.59E-04
26 Broy./Diag. 0.40E+00 7.2 0.00000566 -4911.6310560684 -1.03E-04
27 Broy./Diag. 0.40E+00 6.9 0.00000849 -4911.6310406680 1.54E-05
28 Broy./Diag. 0.40E+00 7.3 0.00001002 -4911.6310466623 -5.99E-06
29 Broy./Diag. 0.40E+00 7.1 0.00000689 -4911.6310435734 3.09E-06
30 Broy./Diag. 0.40E+00 6.7 0.00000381 -4911.6310701377 -2.66E-05
31 Broy./Diag. 0.40E+00 7.1 0.00000291 -4911.6310542543 1.59E-05
32 Broy./Diag. 0.40E+00 7.3 0.00000243 -4911.6310791359 -2.49E-05
33 Broy./Diag. 0.40E+00 7.2 0.00000321 -4911.6310824167 -3.28E-06
34 Broy./Diag. 0.40E+00 7.0 0.00000395 -4911.6310897606 -7.34E-06
35 Broy./Diag. 0.40E+00 7.3 0.00000244 -4911.6310906803 -9.20E-07
36 Broy./Diag. 0.40E+00 7.1 0.00000146 -4911.6311004049 -9.72E-06
37 Broy./Diag. 0.40E+00 7.5 0.00000140 -4911.6310985774 1.83E-06
38 Broy./Diag. 0.40E+00 6.8 0.00000125 -4911.6311116068 -1.30E-05
39 Broy./Diag. 0.40E+00 7.6 0.00000093 -4911.6311099695 1.64E-06
*** SCF run converged in 39 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008179568938
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.59743304378526
Hartree energy: 1781.55391510722643
Exchange-correlation energy: -779.45817618316255
Electronic entropic energy: -0.23394122663025
Fermi energy: 0.08777271847470
Total energy: -4911.63110996953765
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.631110031399658
MD| ***************************************************************************
MD| Step number 175
MD| Time [fs] 350.000000
MD| Conserved quantity [hartree] -0.491121439850E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 297.351187 316.541935
MD| Energy drift per atom [K] 0.218325255895E+03 0.124767888499E+03
MD| Potential energy [hartree] -0.491163111003E+04 -0.491163601674E+04
MD| Kinetic energy [hartree] 0.416711536354E+00 0.376549667705E+00
MD| Temperature [K] 1110.438301 1003.416361
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.0 0.05285041 -4911.6264108282 -4.91E+03
2 Broy./Diag. 0.40E+00 7.5 0.05109492 -4911.6941698647 -6.78E-02
3 Broy./Diag. 0.40E+00 7.1 0.04770632 -4911.6487571086 4.54E-02
4 Broy./Diag. 0.40E+00 7.3 0.02194886 -4911.6121308059 3.66E-02
5 Broy./Diag. 0.40E+00 6.6 0.01715535 -4911.6721761536 -6.00E-02
6 Broy./Diag. 0.40E+00 6.9 0.01196798 -4911.6093546303 6.28E-02
7 Broy./Diag. 0.40E+00 7.1 0.00518695 -4911.6421186625 -3.28E-02
8 Broy./Diag. 0.40E+00 7.2 0.00205133 -4911.6354516236 6.67E-03
9 Broy./Diag. 0.40E+00 7.5 0.00071623 -4911.6357598271 -3.08E-04
10 Broy./Diag. 0.40E+00 7.5 0.00059380 -4911.6328699701 2.89E-03
11 Broy./Diag. 0.40E+00 7.1 0.00030000 -4911.6333971851 -5.27E-04
12 Broy./Diag. 0.40E+00 6.6 0.00045267 -4911.6348613487 -1.46E-03
13 Broy./Diag. 0.40E+00 7.3 0.00040467 -4911.6314517894 3.41E-03
14 Broy./Diag. 0.40E+00 6.7 0.00026906 -4911.6316176432 -1.66E-04
15 Broy./Diag. 0.40E+00 7.5 0.00017945 -4911.6310622719 5.55E-04
16 Broy./Diag. 0.40E+00 7.0 0.00011412 -4911.6310995820 -3.73E-05
17 Broy./Diag. 0.40E+00 6.7 0.00007987 -4911.6301022463 9.97E-04
18 Broy./Diag. 0.40E+00 7.3 0.00005560 -4911.6301335701 -3.13E-05
19 Broy./Diag. 0.40E+00 7.0 0.00003108 -4911.6299539843 1.80E-04
20 Broy./Diag. 0.40E+00 7.1 0.00003458 -4911.6297601901 1.94E-04
21 Broy./Diag. 0.40E+00 7.5 0.00004596 -4911.6298474182 -8.72E-05
22 Broy./Diag. 0.40E+00 6.9 0.00003526 -4911.6298683986 -2.10E-05
23 Broy./Diag. 0.40E+00 6.9 0.00001349 -4911.6296794962 1.89E-04
24 Broy./Diag. 0.40E+00 7.4 0.00001314 -4911.6297561767 -7.67E-05
25 Broy./Diag. 0.40E+00 7.0 0.00001551 -4911.6296846132 7.16E-05
26 Broy./Diag. 0.40E+00 7.1 0.00000915 -4911.6296764737 8.14E-06
27 Broy./Diag. 0.40E+00 7.3 0.00000718 -4911.6297117768 -3.53E-05
28 Broy./Diag. 0.40E+00 7.3 0.00001091 -4911.6297137730 -2.00E-06
29 Broy./Diag. 0.40E+00 7.1 0.00000853 -4911.6296776194 3.62E-05
30 Broy./Diag. 0.40E+00 7.3 0.00000429 -4911.6297432713 -6.57E-05
31 Broy./Diag. 0.40E+00 7.2 0.00000361 -4911.6297198408 2.34E-05
32 Broy./Diag. 0.40E+00 7.0 0.00000307 -4911.6297370537 -1.72E-05
33 Broy./Diag. 0.40E+00 7.3 0.00000331 -4911.6297479252 -1.09E-05
34 Broy./Diag. 0.40E+00 6.6 0.00000429 -4911.6297547710 -6.85E-06
35 Broy./Diag. 0.40E+00 7.5 0.00000294 -4911.6297485249 6.25E-06
36 Broy./Diag. 0.40E+00 7.3 0.00000147 -4911.6297695039 -2.10E-05
37 Broy./Diag. 0.40E+00 7.1 0.00000145 -4911.6297620170 7.49E-06
38 Broy./Diag. 0.40E+00 7.3 0.00000167 -4911.6297720196 -1.00E-05
39 Broy./Diag. 0.40E+00 7.7 0.00000124 -4911.6297783835 -6.36E-06
40 Broy./Diag. 0.40E+00 7.5 0.00000121 -4911.6297776454 7.38E-07
41 Broy./Diag. 0.40E+00 7.1 0.00000122 -4911.6297768061 8.39E-07
42 Broy./Diag. 0.40E+00 7.3 0.00000081 -4911.6297841117 -7.31E-06
*** SCF run converged in 42 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008182846095
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.62978357903921
Hartree energy: 1781.53581995607829
Exchange-correlation energy: -779.47149494619646
Electronic entropic energy: -0.23355198975938
Fermi energy: 0.08787240203191
Total energy: -4911.62978411167660
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.629775534822329
MD| ***************************************************************************
MD| Step number 176
MD| Time [fs] 352.000000
MD| Conserved quantity [hartree] -0.491121732016E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 309.189558 316.500160
MD| Energy drift per atom [K] 0.212255596758E+03 0.125264977750E+03
MD| Potential energy [hartree] -0.491162977553E+04 -0.491163598128E+04
MD| Kinetic energy [hartree] 0.412455373346E+00 0.376753677396E+00
MD| Temperature [K] 1099.096627 1003.959999
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 7.2 0.05300019 -4911.6235627619 -4.91E+03
2 Broy./Diag. 0.40E+00 7.3 0.05245301 -4911.7092022751 -8.56E-02
3 Broy./Diag. 0.40E+00 6.9 0.05122233 -4911.6086561581 1.01E-01
4 Broy./Diag. 0.40E+00 7.1 0.02787419 -4911.6177042339 -9.05E-03
5 Broy./Diag. 0.40E+00 7.3 0.01921418 -4911.6806866980 -6.30E-02
6 Broy./Diag. 0.40E+00 7.2 0.01115471 -4911.6034726531 7.72E-02
7 Broy./Diag. 0.40E+00 7.1 0.00391253 -4911.6348170058 -3.13E-02
8 Broy./Diag. 0.40E+00 7.2 0.00224439 -4911.6372321490 -2.42E-03
9 Broy./Diag. 0.40E+00 7.7 0.00087010 -4911.6332187700 4.01E-03
10 Broy./Diag. 0.40E+00 7.1 0.00067710 -4911.6297824577 3.44E-03
11 Broy./Diag. 0.40E+00 7.1 0.00055492 -4911.6298132528 -3.08E-05
12 Broy./Diag. 0.40E+00 6.9 0.00074574 -4911.6320216848 -2.21E-03
13 Broy./Diag. 0.40E+00 7.3 0.00050368 -4911.6289519656 3.07E-03
14 Broy./Diag. 0.40E+00 7.1 0.00019478 -4911.6291803472 -2.28E-04
15 Broy./Diag. 0.40E+00 7.1 0.00022275 -4911.6283435183 8.37E-04
16 Broy./Diag. 0.40E+00 7.4 0.00021343 -4911.6283654013 -2.19E-05
17 Broy./Diag. 0.40E+00 7.0 0.00013554 -4911.6279720145 3.93E-04
18 Broy./Diag. 0.40E+00 7.4 0.00017903 -4911.6270273635 9.45E-04
19 Broy./Diag. 0.40E+00 6.9 0.00019523 -4911.6276640413 -6.37E-04
20 Broy./Diag. 0.40E+00 7.4 0.00010723 -4911.6271421645 5.22E-04
21 Broy./Diag. 0.40E+00 6.9 0.00005879 -4911.6271254371 1.67E-05
22 Broy./Diag. 0.40E+00 7.2 0.00005675 -4911.6269682274 1.57E-04
23 Broy./Diag. 0.40E+00 6.9 0.00004536 -4911.6269668793 1.35E-06
24 Broy./Diag. 0.40E+00 7.1 0.00005288 -4911.6272033228 -2.36E-04
25 Broy./Diag. 0.40E+00 7.1 0.00005456 -4911.6268868857 3.16E-04
26 Broy./Diag. 0.40E+00 8.4 0.00003626 -4911.6269756003 -8.87E-05
27 Broy./Diag. 0.40E+00 7.6 0.00001976 -4911.6269673200 8.28E-06
28 Broy./Diag. 0.40E+00 6.8 0.00002067 -4911.6270008781 -3.36E-05
29 Broy./Diag. 0.40E+00 7.6 0.00001733 -4911.6269547725 4.61E-05
30 Broy./Diag. 0.40E+00 7.0 0.00002015 -4911.6268643461 9.04E-05
31 Broy./Diag. 0.40E+00 7.3 0.00002237 -4911.6269830935 -1.19E-04
32 Broy./Diag. 0.40E+00 7.0 0.00001662 -4911.6269291263 5.40E-05
33 Broy./Diag. 0.40E+00 7.3 0.00001042 -4911.6269221223 7.00E-06
34 Broy./Diag. 0.40E+00 7.3 0.00000956 -4911.6268910423 3.11E-05
35 Broy./Diag. 0.40E+00 7.1 0.00000930 -4911.6269102729 -1.92E-05
36 Broy./Diag. 0.40E+00 6.6 0.00000961 -4911.6269425932 -3.23E-05
37 Broy./Diag. 0.40E+00 7.5 0.00001137 -4911.6268703989 7.22E-05
38 Broy./Diag. 0.40E+00 7.0 0.00000830 -4911.6268926702 -2.23E-05
39 Broy./Diag. 0.40E+00 7.3 0.00000561 -4911.6268900870 2.58E-06
40 Broy./Diag. 0.40E+00 7.3 0.00000481 -4911.6268998841 -9.80E-06
41 Broy./Diag. 0.40E+00 7.4 0.00000438 -4911.6268849062 1.50E-05
42 Broy./Diag. 0.40E+00 7.0 0.00000458 -4911.6268668796 1.80E-05
43 Broy./Diag. 0.40E+00 7.3 0.00000656 -4911.6268994150 -3.25E-05
44 Broy./Diag. 0.40E+00 7.2 0.00000481 -4911.6268815094 1.79E-05
45 Broy./Diag. 0.40E+00 7.2 0.00000307 -4911.6268762003 5.31E-06
46 Broy./Diag. 0.40E+00 7.1 0.00000241 -4911.6268686096 7.59E-06
47 Broy./Diag. 0.40E+00 7.2 0.00000250 -4911.6268745358 -5.93E-06
48 Broy./Diag. 0.40E+00 7.0 0.00000192 -4911.6268819365 -7.40E-06
49 Broy./Diag. 0.40E+00 7.2 0.00000289 -4911.6268633277 1.86E-05
50 Broy./Diag. 0.40E+00 7.4 0.00000240 -4911.6268706502 -7.32E-06
51 Broy./Diag. 0.40E+00 7.7 0.00000157 -4911.6268706700 -1.99E-08
52 Broy./Diag. 0.40E+00 7.3 0.00000118 -4911.6268726426 -1.97E-06
53 Broy./Diag. 0.40E+00 7.2 0.00000132 -4911.6268664099 6.23E-06
54 Broy./Diag. 0.40E+00 7.3 0.00000107 -4911.6268625413 3.87E-06
55 Broy./Diag. 0.40E+00 7.1 0.00000169 -4911.6268715253 -8.98E-06
56 Broy./Diag. 0.40E+00 7.0 0.00000143 -4911.6268653109 6.21E-06
57 Broy./Diag. 0.40E+00 7.5 0.00000076 -4911.6268643452 9.66E-07
*** SCF run converged in 57 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008189591846
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.66704185580102
Hartree energy: 1781.51524234194380
Exchange-correlation energy: -779.48556647401563
Electronic entropic energy: -0.23324144834208
Fermi energy: 0.08797889909196
Total energy: -4911.62686434516127
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.626860314025180
MD| ***************************************************************************
MD| Step number 177
MD| Time [fs] 354.000000
MD| Conserved quantity [hartree] -0.491123092450E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 419.916706 317.084434
MD| Energy drift per atom [K] 0.183993053208E+03 0.125596774787E+03
MD| Potential energy [hartree] -0.491162686031E+04 -0.491163592975E+04
MD| Kinetic energy [hartree] 0.395935809552E+00 0.376862051024E+00
MD| Temperature [K] 1055.075872 1004.248789
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.6 0.04944983 -4911.6197765683 -4.91E+03
2 Broy./Diag. 0.40E+00 6.9 0.04947724 -4911.7289613986 -1.09E-01
3 Broy./Diag. 0.40E+00 7.5 0.05052557 -4911.5681964815 1.61E-01
4 Broy./Diag. 0.40E+00 6.9 0.03793913 -4911.6161805159 -4.80E-02
5 Broy./Diag. 0.40E+00 6.9 0.02024270 -4911.6922437127 -7.61E-02
6 Broy./Diag. 0.40E+00 7.1 0.00897495 -4911.6010593239 9.12E-02
7 Broy./Diag. 0.40E+00 6.5 0.00355817 -4911.6268452554 -2.58E-02
8 Broy./Diag. 0.40E+00 7.1 0.00215908 -4911.6371208502 -1.03E-02
9 Broy./Diag. 0.40E+00 7.3 0.00094953 -4911.6295820578 7.54E-03
10 Broy./Diag. 0.40E+00 7.2 0.00074393 -4911.6262470703 3.33E-03
11 Broy./Diag. 0.40E+00 7.3 0.00085206 -4911.6255802551 6.67E-04
12 Broy./Diag. 0.40E+00 7.1 0.00074377 -4911.6282782165 -2.70E-03
13 Broy./Diag. 0.40E+00 6.9 0.00041470 -4911.6254863279 2.79E-03
14 Broy./Diag. 0.40E+00 6.7 0.00027327 -4911.6254322744 5.41E-05
15 Broy./Diag. 0.40E+00 6.5 0.00029376 -4911.6252248672 2.07E-04
16 Broy./Diag. 0.40E+00 7.3 0.00022981 -4911.6245121080 7.13E-04
17 Broy./Diag. 0.40E+00 6.9 0.00027819 -4911.6244923526 1.98E-05
18 Broy./Diag. 0.40E+00 7.0 0.00028149 -4911.6231805445 1.31E-03
19 Broy./Diag. 0.40E+00 7.1 0.00019104 -4911.6237936368 -6.13E-04
20 Broy./Diag. 0.40E+00 6.9 0.00008170 -4911.6235802070 2.13E-04
21 Broy./Diag. 0.40E+00 7.2 0.00008309 -4911.6233875973 1.93E-04
22 Broy./Diag. 0.40E+00 6.9 0.00007648 -4911.6233426703 4.49E-05
23 Broy./Diag. 0.40E+00 7.7 0.00007545 -4911.6231174731 2.25E-04
24 Broy./Diag. 0.40E+00 6.9 0.00008104 -4911.6234543875 -3.37E-04
25 Broy./Diag. 0.40E+00 7.0 0.00005756 -4911.6231794587 2.75E-04
26 Broy./Diag. 0.40E+00 8.2 0.00002824 -4911.6231971238 -1.77E-05
27 Broy./Diag. 0.40E+00 7.4 0.00002662 -4911.6231354378 6.17E-05
28 Broy./Diag. 0.40E+00 7.2 0.00003176 -4911.6231680501 -3.26E-05
29 Broy./Diag. 0.40E+00 7.3 0.00002785 -4911.6231914098 -2.34E-05
30 Broy./Diag. 0.40E+00 6.7 0.00004013 -4911.6229937857 1.98E-04
31 Broy./Diag. 0.40E+00 7.2 0.00003037 -4911.6231081030 -1.14E-04
32 Broy./Diag. 0.40E+00 7.1 0.00001660 -4911.6230615757 4.65E-05
33 Broy./Diag. 0.40E+00 7.1 0.00001142 -4911.6230845805 -2.30E-05
34 Broy./Diag. 0.40E+00 6.6 0.00001366 -4911.6230209210 6.37E-05
35 Broy./Diag. 0.40E+00 8.3 0.00001258 -4911.6229969781 2.39E-05
36 Broy./Diag. 0.40E+00 7.3 0.00001988 -4911.6230782376 -8.13E-05
37 Broy./Diag. 0.40E+00 7.0 0.00001498 -4911.6230045021 7.37E-05
38 Broy./Diag. 0.40E+00 7.2 0.00000812 -4911.6229959658 8.54E-06
39 Broy./Diag. 0.40E+00 7.3 0.00000566 -4911.6229816163 1.43E-05
40 Broy./Diag. 0.40E+00 6.9 0.00000727 -4911.6230001015 -1.85E-05
41 Broy./Diag. 0.40E+00 6.9 0.00000579 -4911.6230045665 -4.47E-06
42 Broy./Diag. 0.40E+00 7.4 0.00000878 -4911.6229532410 5.13E-05
43 Broy./Diag. 0.40E+00 7.2 0.00000795 -4911.6229822591 -2.90E-05
44 Broy./Diag. 0.40E+00 7.1 0.00000410 -4911.6229799496 2.31E-06
45 Broy./Diag. 0.40E+00 7.1 0.00000295 -4911.6229789059 1.04E-06
46 Broy./Diag. 0.40E+00 6.6 0.00000329 -4911.6229600648 1.88E-05
47 Broy./Diag. 0.40E+00 7.0 0.00000331 -4911.6229572783 2.79E-06
48 Broy./Diag. 0.40E+00 6.5 0.00000452 -4911.6229797948 -2.25E-05
49 Broy./Diag. 0.40E+00 7.1 0.00000442 -4911.6229559851 2.38E-05
50 Broy./Diag. 0.40E+00 7.1 0.00000232 -4911.6229559742 1.10E-08
51 Broy./Diag. 0.40E+00 7.5 0.00000179 -4911.6229526105 3.36E-06
52 Broy./Diag. 0.40E+00 7.1 0.00000175 -4911.6229611736 -8.56E-06
53 Broy./Diag. 0.40E+00 7.3 0.00000164 -4911.6229584760 2.70E-06
54 Broy./Diag. 0.40E+00 7.4 0.00000212 -4911.6229453634 1.31E-05
55 Broy./Diag. 0.40E+00 7.2 0.00000250 -4911.6229551695 -9.81E-06
56 Broy./Diag. 0.40E+00 6.9 0.00000147 -4911.6229539311 1.24E-06
57 Broy./Diag. 0.40E+00 7.3 0.00000100 -4911.6229517737 2.16E-06
*** SCF run converged in 57 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008199897975
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.71115622099296
Hartree energy: 1781.49072039985731
Exchange-correlation energy: -779.50151185043717
Electronic entropic energy: -0.23297602135799
Fermi energy: 0.08809579934948
Total energy: -4911.62295177369015
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.622942965132097
MD| ***************************************************************************
MD| Step number 178
MD| Time [fs] 356.000000
MD| Conserved quantity [hartree] -0.491123687217E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 414.165436 317.629833
MD| Energy drift per atom [K] 0.171636996495E+03 0.125855427718E+03
MD| Potential energy [hartree] -0.491162294297E+04 -0.491163585679E+04
MD| Kinetic energy [hartree] 0.386070799462E+00 0.376913785566E+00
MD| Temperature [K] 1028.787939 1004.386649
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.8 0.04250600 -4911.6150581928 -4.91E+03
2 Broy./Diag. 0.40E+00 7.3 0.04522971 -4911.7308296374 -1.16E-01
3 Broy./Diag. 0.40E+00 6.9 0.05931653 -4911.5682773090 1.63E-01
4 Broy./Diag. 0.40E+00 7.8 0.04225116 -4911.5931751719 -2.49E-02
5 Broy./Diag. 0.40E+00 6.5 0.01921763 -4911.6969806442 -1.04E-01
6 Broy./Diag. 0.40E+00 7.0 0.00799244 -4911.5966506080 1.00E-01
7 Broy./Diag. 0.40E+00 7.0 0.00397307 -4911.6176894580 -2.10E-02
8 Broy./Diag. 0.40E+00 7.3 0.00214972 -4911.6364787643 -1.88E-02
9 Broy./Diag. 0.40E+00 7.3 0.00084672 -4911.6243548649 1.21E-02
10 Broy./Diag. 0.40E+00 8.3 0.00093626 -4911.6216828733 2.67E-03
11 Broy./Diag. 0.40E+00 6.9 0.00094761 -4911.6207114941 9.71E-04
12 Broy./Diag. 0.40E+00 6.8 0.00068896 -4911.6237134094 -3.00E-03
13 Broy./Diag. 0.40E+00 7.5 0.00034755 -4911.6207038268 3.01E-03
14 Broy./Diag. 0.40E+00 7.1 0.00028220 -4911.6205234285 1.80E-04
15 Broy./Diag. 0.40E+00 6.9 0.00030131 -4911.6211414023 -6.18E-04
16 Broy./Diag. 0.40E+00 7.1 0.00020318 -4911.6196184125 1.52E-03
17 Broy./Diag. 0.40E+00 7.5 0.00031478 -4911.6195404352 7.80E-05
18 Broy./Diag. 0.40E+00 7.3 0.00028181 -4911.6184089515 1.13E-03
19 Broy./Diag. 0.40E+00 7.3 0.00016909 -4911.6190905510 -6.82E-04
20 Broy./Diag. 0.40E+00 7.5 0.00008691 -4911.6188295451 2.61E-04
21 Broy./Diag. 0.40E+00 6.9 0.00008533 -4911.6184123514 4.17E-04
22 Broy./Diag. 0.40E+00 7.4 0.00007121 -4911.6186481691 -2.36E-04
23 Broy./Diag. 0.40E+00 8.5 0.00008873 -4911.6183886745 2.59E-04
24 Broy./Diag. 0.40E+00 7.0 0.00008104 -4911.6186383702 -2.50E-04
25 Broy./Diag. 0.40E+00 11.0 0.00005117 -4911.6183340639 3.04E-04
26 Broy./Diag. 0.40E+00 9.3 0.00002703 -4911.6184004245 -6.64E-05
27 Broy./Diag. 0.40E+00 12.1 0.00002577 -4911.6183944977 5.93E-06
28 Broy./Diag. 0.40E+00 7.4 0.00002565 -4911.6183138300 8.07E-05
29 Broy./Diag. 0.40E+00 7.1 0.00003176 -4911.6183592687 -4.54E-05
30 Broy./Diag. 0.40E+00 6.8 0.00003845 -4911.6182257931 1.33E-04
31 Broy./Diag. 0.40E+00 7.0 0.00002519 -4911.6183370578 -1.11E-04
32 Broy./Diag. 0.40E+00 6.7 0.00001476 -4911.6182595834 7.75E-05
33 Broy./Diag. 0.40E+00 6.8 0.00001334 -4911.6182529989 6.58E-06
34 Broy./Diag. 0.40E+00 7.5 0.00001218 -4911.6182507336 2.27E-06
35 Broy./Diag. 0.40E+00 7.3 0.00001492 -4911.6182100403 4.07E-05
36 Broy./Diag. 0.40E+00 6.9 0.00001935 -4911.6182636353 -5.36E-05
37 Broy./Diag. 0.40E+00 7.3 0.00001222 -4911.6181958664 6.78E-05
38 Broy./Diag. 0.40E+00 7.1 0.00000667 -4911.6182042540 -8.39E-06
39 Broy./Diag. 0.40E+00 7.2 0.00000580 -4911.6182038446 4.09E-07
40 Broy./Diag. 0.40E+00 7.1 0.00000562 -4911.6181938259 1.00E-05
41 Broy./Diag. 0.40E+00 7.5 0.00000609 -4911.6182024367 -8.61E-06
42 Broy./Diag. 0.40E+00 7.1 0.00000881 -4911.6181656569 3.68E-05
43 Broy./Diag. 0.40E+00 6.9 0.00000697 -4911.6181929868 -2.73E-05
44 Broy./Diag. 0.40E+00 7.2 0.00000348 -4911.6181833855 9.60E-06
45 Broy./Diag. 0.40E+00 7.3 0.00000294 -4911.6181750198 8.37E-06
46 Broy./Diag. 0.40E+00 7.7 0.00000265 -4911.6181717842 3.24E-06
47 Broy./Diag. 0.40E+00 7.8 0.00000308 -4911.6181662553 5.53E-06
48 Broy./Diag. 0.40E+00 7.4 0.00000419 -4911.6181809532 -1.47E-05
49 Broy./Diag. 0.40E+00 10.6 0.00000361 -4911.6181612512 1.97E-05
50 Broy./Diag. 0.40E+00 7.6 0.00000177 -4911.6181639633 -2.71E-06
51 Broy./Diag. 0.40E+00 10.8 0.00000154 -4911.6181635462 4.17E-07
52 Broy./Diag. 0.40E+00 6.8 0.00000146 -4911.6181643529 -8.07E-07
53 Broy./Diag. 0.40E+00 7.1 0.00000150 -4911.6181633086 1.04E-06
54 Broy./Diag. 0.40E+00 7.0 0.00000210 -4911.6181533050 1.00E-05
55 Broy./Diag. 0.40E+00 7.0 0.00000210 -4911.6181619431 -8.64E-06
56 Broy./Diag. 0.40E+00 7.3 0.00000114 -4911.6181598620 2.08E-06
57 Broy./Diag. 0.40E+00 7.9 0.00000078 -4911.6181569468 2.92E-06
*** SCF run converged in 57 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008214134907
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.76178325398450
Hartree energy: 1781.46242581712841
Exchange-correlation energy: -779.51928783097424
Electronic entropic energy: -0.23273781960470
Fermi energy: 0.08822008358947
Total energy: -4911.61815694677171
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.618150692761446
MD| ***************************************************************************
MD| Step number 179
MD| Time [fs] 358.000000
MD| Conserved quantity [hartree] -0.491124211353E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 438.752869 318.306498
MD| Energy drift per atom [K] 0.160748247983E+03 0.126050359675E+03
MD| Potential energy [hartree] -0.491161815069E+04 -0.491163575787E+04
MD| Kinetic energy [hartree] 0.376037163401E+00 0.376908888235E+00
MD| Temperature [K] 1002.050657 1004.373599
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.04064486 -4911.6092668989 -4.91E+03
2 Broy./Diag. 0.40E+00 6.9 0.04832393 -4911.7228499168 -1.14E-01
3 Broy./Diag. 0.40E+00 7.3 0.07123197 -4911.5720005529 1.51E-01
4 Broy./Diag. 0.40E+00 7.1 0.04665660 -4911.5676603188 4.34E-03
5 Broy./Diag. 0.40E+00 7.1 0.01801157 -4911.6963621219 -1.29E-01
6 Broy./Diag. 0.40E+00 6.9 0.00681934 -4911.5932374110 1.03E-01
7 Broy./Diag. 0.40E+00 7.2 0.00392259 -4911.6096069915 -1.64E-02
8 Broy./Diag. 0.40E+00 7.0 0.00203964 -4911.6319837317 -2.24E-02
9 Broy./Diag. 0.40E+00 7.2 0.00072067 -4911.6186969574 1.33E-02
10 Broy./Diag. 0.40E+00 7.0 0.00108725 -4911.6158471339 2.85E-03
11 Broy./Diag. 0.40E+00 7.2 0.00099307 -4911.6146411149 1.21E-03
12 Broy./Diag. 0.40E+00 7.1 0.00060236 -4911.6179944525 -3.35E-03
13 Broy./Diag. 0.40E+00 6.7 0.00027612 -4911.6150225323 2.97E-03
14 Broy./Diag. 0.40E+00 7.6 0.00027637 -4911.6145513775 4.71E-04
15 Broy./Diag. 0.40E+00 6.8 0.00027744 -4911.6156195222 -1.07E-03
16 Broy./Diag. 0.40E+00 7.7 0.00023266 -4911.6138844173 1.74E-03
17 Broy./Diag. 0.40E+00 7.1 0.00033407 -4911.6136370560 2.47E-04
18 Broy./Diag. 0.40E+00 7.3 0.00026511 -4911.6125705093 1.07E-03
19 Broy./Diag. 0.40E+00 7.3 0.00014355 -4911.6133040280 -7.34E-04
20 Broy./Diag. 0.40E+00 7.0 0.00008864 -4911.6131064689 1.98E-04
21 Broy./Diag. 0.40E+00 7.2 0.00007667 -4911.6125310785 5.75E-04
22 Broy./Diag. 0.40E+00 7.1 0.00006245 -4911.6128341949 -3.03E-04
23 Broy./Diag. 0.40E+00 6.9 0.00009822 -4911.6126102611 2.24E-04
24 Broy./Diag. 0.40E+00 7.1 0.00007824 -4911.6128343665 -2.24E-04
25 Broy./Diag. 0.40E+00 7.0 0.00004271 -4911.6124977819 3.37E-04
26 Broy./Diag. 0.40E+00 7.2 0.00002952 -4911.6125653167 -6.75E-05
27 Broy./Diag. 0.40E+00 7.4 0.00002215 -4911.6126114786 -4.62E-05
28 Broy./Diag. 0.40E+00 7.3 0.00002038 -4911.6124912273 1.20E-04
29 Broy./Diag. 0.40E+00 7.4 0.00003385 -4911.6125279645 -3.67E-05
30 Broy./Diag. 0.40E+00 6.9 0.00003643 -4911.6124253177 1.03E-04
31 Broy./Diag. 0.40E+00 7.5 0.00002074 -4911.6125401711 -1.15E-04
32 Broy./Diag. 0.40E+00 7.3 0.00001576 -4911.6124513960 8.88E-05
33 Broy./Diag. 0.40E+00 7.2 0.00001217 -4911.6124223672 2.90E-05
34 Broy./Diag. 0.40E+00 6.9 0.00000966 -4911.6124528688 -3.05E-05
35 Broy./Diag. 0.40E+00 7.1 0.00001572 -4911.6124123895 4.05E-05
36 Broy./Diag. 0.40E+00 7.5 0.00001794 -4911.6124457350 -3.33E-05
37 Broy./Diag. 0.40E+00 7.1 0.00000996 -4911.6123813619 6.44E-05
38 Broy./Diag. 0.40E+00 7.3 0.00000699 -4911.6124004187 -1.91E-05
39 Broy./Diag. 0.40E+00 7.1 0.00000525 -4911.6124084857 -8.07E-06
40 Broy./Diag. 0.40E+00 7.6 0.00000429 -4911.6123826475 2.58E-05
41 Broy./Diag. 0.40E+00 7.0 0.00000649 -4911.6123909415 -8.29E-06
42 Broy./Diag. 0.40E+00 7.2 0.00000846 -4911.6123673345 2.36E-05
43 Broy./Diag. 0.40E+00 7.5 0.00000593 -4911.6123930473 -2.57E-05
44 Broy./Diag. 0.40E+00 7.1 0.00000365 -4911.6123760295 1.70E-05
45 Broy./Diag. 0.40E+00 7.1 0.00000281 -4911.6123645474 1.15E-05
46 Broy./Diag. 0.40E+00 7.1 0.00000229 -4911.6123729207 -8.37E-06
47 Broy./Diag. 0.40E+00 7.4 0.00000317 -4911.6123662977 6.62E-06
48 Broy./Diag. 0.40E+00 7.4 0.00000381 -4911.6123731136 -6.82E-06
49 Broy./Diag. 0.40E+00 7.4 0.00000299 -4911.6123562915 1.68E-05
50 Broy./Diag. 0.40E+00 6.8 0.00000180 -4911.6123634438 -7.15E-06
51 Broy./Diag. 0.40E+00 7.3 0.00000145 -4911.6123641023 -6.58E-07
52 Broy./Diag. 0.40E+00 7.2 0.00000122 -4911.6123582450 5.86E-06
53 Broy./Diag. 0.40E+00 7.3 0.00000158 -4911.6123583517 -1.07E-07
54 Broy./Diag. 0.40E+00 7.2 0.00000195 -4911.6123533752 4.98E-06
55 Broy./Diag. 0.40E+00 7.0 0.00000168 -4911.6123602974 -6.92E-06
56 Broy./Diag. 0.40E+00 7.4 0.00000098 -4911.6123555770 4.72E-06
*** SCF run converged in 56 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999974 -0.0000000026
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008232067871
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.81862352462622
Hartree energy: 1781.43049678579655
Exchange-correlation energy: -779.53858425333556
Electronic entropic energy: -0.23255143971435
Fermi energy: 0.08834678510921
Total energy: -4911.61235557698728
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.612349037337481
MD| ***************************************************************************
MD| Step number 180
MD| Time [fs] 360.000000
MD| Conserved quantity [hartree] -0.491123290049E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 410.224771 318.817155
MD| Energy drift per atom [K] 0.179888021882E+03 0.126349457798E+03
MD| Potential energy [hartree] -0.491161234904E+04 -0.491163562782E+04
MD| Kinetic energy [hartree] 0.379448551684E+00 0.376922997477E+00
MD| Temperature [K] 1011.141205 1004.411197
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.03653707 -4911.6041992195 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.04583952 -4911.7062816950 -1.02E-01
3 Broy./Diag. 0.40E+00 7.3 0.06484046 -4911.5661119261 1.40E-01
4 Broy./Diag. 0.40E+00 7.3 0.04234211 -4911.5692527401 -3.14E-03
5 Broy./Diag. 0.40E+00 6.7 0.01628144 -4911.6854565478 -1.16E-01
6 Broy./Diag. 0.40E+00 7.1 0.00598627 -4911.5882582819 9.72E-02
7 Broy./Diag. 0.40E+00 7.0 0.00340932 -4911.6036575676 -1.54E-02
8 Broy./Diag. 0.40E+00 7.1 0.00174805 -4911.6247924020 -2.11E-02
9 Broy./Diag. 0.40E+00 7.7 0.00065646 -4911.6125636889 1.22E-02
10 Broy./Diag. 0.40E+00 7.2 0.00101142 -4911.6099999124 2.56E-03
11 Broy./Diag. 0.40E+00 7.0 0.00092509 -4911.6090388188 9.61E-04
12 Broy./Diag. 0.40E+00 7.4 0.00052800 -4911.6122515331 -3.21E-03
13 Broy./Diag. 0.40E+00 6.6 0.00021897 -4911.6094387777 2.81E-03
14 Broy./Diag. 0.40E+00 7.0 0.00024524 -4911.6088013022 6.37E-04
15 Broy./Diag. 0.40E+00 7.4 0.00023351 -4911.6101405052 -1.34E-03
16 Broy./Diag. 0.40E+00 7.1 0.00023772 -4911.6085769910 1.56E-03
17 Broy./Diag. 0.40E+00 7.9 0.00031801 -4911.6082151786 3.62E-04
18 Broy./Diag. 0.40E+00 6.7 0.00024272 -4911.6072017104 1.01E-03
19 Broy./Diag. 0.40E+00 6.8 0.00012605 -4911.6079511393 -7.49E-04
20 Broy./Diag. 0.40E+00 7.2 0.00007929 -4911.6078558104 9.53E-05
21 Broy./Diag. 0.40E+00 7.3 0.00006463 -4911.6071946760 6.61E-04
22 Broy./Diag. 0.40E+00 7.1 0.00005598 -4911.6074550953 -2.60E-04
23 Broy./Diag. 0.40E+00 7.0 0.00009910 -4911.6072949817 1.60E-04
24 Broy./Diag. 0.40E+00 7.3 0.00007321 -4911.6075360198 -2.41E-04
25 Broy./Diag. 0.40E+00 7.5 0.00003856 -4911.6071757702 3.60E-04
26 Broy./Diag. 0.40E+00 7.1 0.00002833 -4911.6072139931 -3.82E-05
27 Broy./Diag. 0.40E+00 7.3 0.00001862 -4911.6072880395 -7.40E-05
28 Broy./Diag. 0.40E+00 7.3 0.00001768 -4911.6071775154 1.11E-04
29 Broy./Diag. 0.40E+00 7.0 0.00003386 -4911.6071938029 -1.63E-05
30 Broy./Diag. 0.40E+00 7.0 0.00003371 -4911.6070863044 1.07E-04
31 Broy./Diag. 0.40E+00 7.1 0.00001816 -4911.6072041271 -1.18E-04
32 Broy./Diag. 0.40E+00 7.6 0.00001479 -4911.6071330874 7.10E-05
33 Broy./Diag. 0.40E+00 7.1 0.00000984 -4911.6070898476 4.32E-05
34 Broy./Diag. 0.40E+00 6.7 0.00000833 -4911.6071142800 -2.44E-05
35 Broy./Diag. 0.40E+00 6.9 0.00001606 -4911.6070825173 3.18E-05
36 Broy./Diag. 0.40E+00 7.0 0.00001768 -4911.6071187774 -3.63E-05
37 Broy./Diag. 0.40E+00 6.7 0.00000924 -4911.6070525368 6.62E-05
38 Broy./Diag. 0.40E+00 6.9 0.00000701 -4911.6070628598 -1.03E-05
39 Broy./Diag. 0.40E+00 7.0 0.00000453 -4911.6070783481 -1.55E-05
40 Broy./Diag. 0.40E+00 7.4 0.00000431 -4911.6070547978 2.36E-05
41 Broy./Diag. 0.40E+00 7.1 0.00000634 -4911.6070583339 -3.54E-06
42 Broy./Diag. 0.40E+00 8.1 0.00000819 -4911.6070346462 2.37E-05
43 Broy./Diag. 0.40E+00 7.3 0.00000537 -4911.6070617689 -2.71E-05
44 Broy./Diag. 0.40E+00 7.1 0.00000353 -4911.6070478276 1.39E-05
45 Broy./Diag. 0.40E+00 7.1 0.00000243 -4911.6070339990 1.38E-05
46 Broy./Diag. 0.40E+00 7.3 0.00000235 -4911.6070405775 -6.58E-06
47 Broy./Diag. 0.40E+00 6.9 0.00000313 -4911.6070361711 4.41E-06
48 Broy./Diag. 0.40E+00 7.2 0.00000373 -4911.6070433894 -7.22E-06
49 Broy./Diag. 0.40E+00 7.2 0.00000280 -4911.6070259899 1.74E-05
50 Broy./Diag. 0.40E+00 6.9 0.00000181 -4911.6070317311 -5.74E-06
51 Broy./Diag. 0.40E+00 7.0 0.00000135 -4911.6070337255 -1.99E-06
52 Broy./Diag. 0.40E+00 7.1 0.00000131 -4911.6070287756 4.95E-06
53 Broy./Diag. 0.40E+00 6.8 0.00000159 -4911.6070278410 9.35E-07
54 Broy./Diag. 0.40E+00 7.3 0.00000191 -4911.6070226652 5.18E-06
55 Broy./Diag. 0.40E+00 7.3 0.00000161 -4911.6070295942 -6.93E-06
56 Broy./Diag. 0.40E+00 7.3 0.00000101 -4911.6070259552 3.64E-06
57 Broy./Diag. 0.40E+00 6.9 0.00000070 -4911.6070226474 3.31E-06
*** SCF run converged in 57 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008247659925
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.87450738945108
Hartree energy: 1781.39869934463786
Exchange-correlation energy: -779.55747027744087
Electronic entropic energy: -0.23241908005550
Fermi energy: 0.08845988545566
Total energy: -4911.60702264740667
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.607018695553052
MD| ***************************************************************************
MD| Step number 181
MD| Time [fs] 362.000000
MD| Conserved quantity [hartree] -0.491122229999E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 415.128116 319.349260
MD| Energy drift per atom [K] 0.201910180381E+03 0.126766920354E+03
MD| Potential energy [hartree] -0.491160701870E+04 -0.491163546976E+04
MD| Kinetic energy [hartree] 0.384718706532E+00 0.376966067693E+00
MD| Temperature [K] 1025.184929 1004.525969
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.8 0.02955606 -4911.6012354586 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.03848982 -4911.6788549957 -7.76E-02
3 Broy./Diag. 0.40E+00 7.1 0.05838219 -4911.5827161638 9.61E-02
4 Broy./Diag. 0.40E+00 6.9 0.03822187 -4911.5752220880 7.49E-03
5 Broy./Diag. 0.40E+00 6.9 0.01411340 -4911.6654558387 -9.02E-02
6 Broy./Diag. 0.40E+00 7.1 0.00547206 -4911.5810283256 8.44E-02
7 Broy./Diag. 0.40E+00 7.0 0.00284851 -4911.6033551312 -2.23E-02
8 Broy./Diag. 0.40E+00 7.3 0.00159881 -4911.6202683294 -1.69E-02
9 Broy./Diag. 0.40E+00 6.8 0.00052893 -4911.6075263490 1.27E-02
10 Broy./Diag. 0.40E+00 7.1 0.00057294 -4911.6066695023 8.57E-04
11 Broy./Diag. 0.40E+00 7.8 0.00063537 -4911.6062139457 4.56E-04
12 Broy./Diag. 0.40E+00 7.1 0.00049151 -4911.6080792682 -1.87E-03
13 Broy./Diag. 0.40E+00 7.3 0.00019270 -4911.6054507993 2.63E-03
14 Broy./Diag. 0.40E+00 7.4 0.00014380 -4911.6054809329 -3.01E-05
15 Broy./Diag. 0.40E+00 7.0 0.00014114 -4911.6057342710 -2.53E-04
16 Broy./Diag. 0.40E+00 7.2 0.00010298 -4911.6046496899 1.08E-03
17 Broy./Diag. 0.40E+00 7.1 0.00010667 -4911.6044007488 2.49E-04
18 Broy./Diag. 0.40E+00 7.0 0.00012431 -4911.6040161968 3.85E-04
19 Broy./Diag. 0.40E+00 7.0 0.00010160 -4911.6042802851 -2.64E-04
20 Broy./Diag. 0.40E+00 7.2 0.00004210 -4911.6038592093 4.21E-04
21 Broy./Diag. 0.40E+00 6.9 0.00002854 -4911.6037935317 6.57E-05
22 Broy./Diag. 0.40E+00 7.2 0.00001994 -4911.6038612742 -6.77E-05
23 Broy./Diag. 0.40E+00 7.5 0.00001698 -4911.6037785326 8.27E-05
24 Broy./Diag. 0.40E+00 7.0 0.00002907 -4911.6037822002 -3.67E-06
25 Broy./Diag. 0.40E+00 6.9 0.00002773 -4911.6036832814 9.89E-05
26 Broy./Diag. 0.40E+00 7.3 0.00001628 -4911.6037758660 -9.26E-05
27 Broy./Diag. 0.40E+00 7.1 0.00001184 -4911.6037591423 1.67E-05
28 Broy./Diag. 0.40E+00 7.5 0.00000816 -4911.6037143361 4.48E-05
29 Broy./Diag. 0.40E+00 7.2 0.00000575 -4911.6037415781 -2.72E-05
30 Broy./Diag. 0.40E+00 7.0 0.00000909 -4911.6037419015 -3.23E-07
31 Broy./Diag. 0.40E+00 7.1 0.00001337 -4911.6037791305 -3.72E-05
32 Broy./Diag. 0.40E+00 7.3 0.00000899 -4911.6037279903 5.11E-05
33 Broy./Diag. 0.40E+00 7.3 0.00000488 -4911.6037450770 -1.71E-05
34 Broy./Diag. 0.40E+00 7.1 0.00000381 -4911.6037659701 -2.09E-05
35 Broy./Diag. 0.40E+00 7.5 0.00000238 -4911.6037617245 4.25E-06
36 Broy./Diag. 0.40E+00 6.6 0.00000352 -4911.6037649597 -3.24E-06
37 Broy./Diag. 0.40E+00 7.4 0.00000468 -4911.6037513689 1.36E-05
38 Broy./Diag. 0.40E+00 7.0 0.00000384 -4911.6037746168 -2.32E-05
39 Broy./Diag. 0.40E+00 7.0 0.00000216 -4911.6037708195 3.80E-06
40 Broy./Diag. 0.40E+00 7.1 0.00000174 -4911.6037669594 3.86E-06
41 Broy./Diag. 0.40E+00 7.3 0.00000104 -4911.6037696696 -2.71E-06
42 Broy./Diag. 0.40E+00 7.1 0.00000145 -4911.6037709102 -1.24E-06
43 Broy./Diag. 0.40E+00 7.8 0.00000209 -4911.6037793594 -8.45E-06
44 Broy./Diag. 0.40E+00 7.1 0.00000187 -4911.6037707877 8.57E-06
45 Broy./Diag. 0.40E+00 7.5 0.00000105 -4911.6037737044 -2.92E-06
46 Broy./Diag. 0.40E+00 7.1 0.00000078 -4911.6037767558 -3.05E-06
*** SCF run converged in 46 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008252102729
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.92491111217305
Hartree energy: 1781.36905059013839
Exchange-correlation energy: -779.57508655194101
Electronic entropic energy: -0.23231190853136
Fermi energy: 0.08855684115570
Total energy: -4911.60377675584641
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.603781649883786
MD| ***************************************************************************
MD| Step number 182
MD| Time [fs] 364.000000
MD| Conserved quantity [hartree] -0.491121254196E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 338.261232 319.453172
MD| Energy drift per atom [K] 0.222182131950E+03 0.127291179758E+03
MD| Potential energy [hartree] -0.491160378165E+04 -0.491163529565E+04
MD| Kinetic energy [hartree] 0.391239685007E+00 0.377044494161E+00
MD| Temperature [K] 1042.561804 1004.734957
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.1 0.02479122 -4911.5999886409 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.03833559 -4911.6559742164 -5.60E-02
3 Broy./Diag. 0.40E+00 7.1 0.05550566 -4911.6066489369 4.93E-02
4 Broy./Diag. 0.40E+00 7.9 0.03832096 -4911.5703519297 3.63E-02
5 Broy./Diag. 0.40E+00 6.8 0.01692232 -4911.6559631332 -8.56E-02
6 Broy./Diag. 0.40E+00 7.1 0.00586629 -4911.5862956888 6.97E-02
7 Broy./Diag. 0.40E+00 7.1 0.00274573 -4911.6086274465 -2.23E-02
8 Broy./Diag. 0.40E+00 7.3 0.00160483 -4911.6102527461 -1.63E-03
9 Broy./Diag. 0.40E+00 7.1 0.00052961 -4911.6045530595 5.70E-03
10 Broy./Diag. 0.40E+00 7.2 0.00056598 -4911.6077673094 -3.21E-03
11 Broy./Diag. 0.40E+00 7.3 0.00064273 -4911.6048437395 2.92E-03
12 Broy./Diag. 0.40E+00 6.9 0.00048550 -4911.6056891922 -8.45E-04
13 Broy./Diag. 0.40E+00 7.3 0.00019804 -4911.6040763881 1.61E-03
14 Broy./Diag. 0.40E+00 7.2 0.00014008 -4911.6046716899 -5.95E-04
15 Broy./Diag. 0.40E+00 7.2 0.00014171 -4911.6039309191 7.41E-04
16 Broy./Diag. 0.40E+00 7.3 0.00011077 -4911.6033099555 6.21E-04
17 Broy./Diag. 0.40E+00 7.0 0.00011826 -4911.6038197004 -5.10E-04
18 Broy./Diag. 0.40E+00 7.1 0.00015724 -4911.6028733552 9.46E-04
19 Broy./Diag. 0.40E+00 6.6 0.00011563 -4911.6028595433 1.38E-05
20 Broy./Diag. 0.40E+00 7.0 0.00003902 -4911.6025935392 2.66E-04
21 Broy./Diag. 0.40E+00 7.6 0.00003479 -4911.6027632739 -1.70E-04
22 Broy./Diag. 0.40E+00 7.6 0.00003142 -4911.6026862016 7.71E-05
23 Broy./Diag. 0.40E+00 7.1 0.00002288 -4911.6024722875 2.14E-04
24 Broy./Diag. 0.40E+00 7.0 0.00003904 -4911.6026743575 -2.02E-04
25 Broy./Diag. 0.40E+00 7.2 0.00003507 -4911.6025704520 1.04E-04
26 Broy./Diag. 0.40E+00 7.1 0.00001662 -4911.6025962887 -2.58E-05
27 Broy./Diag. 0.40E+00 7.4 0.00000977 -4911.6025073040 8.90E-05
28 Broy./Diag. 0.40E+00 7.1 0.00001037 -4911.6025504695 -4.32E-05
29 Broy./Diag. 0.40E+00 7.6 0.00000851 -4911.6026080754 -5.76E-05
30 Broy./Diag. 0.40E+00 7.2 0.00001223 -4911.6025243313 8.37E-05
31 Broy./Diag. 0.40E+00 7.1 0.00001272 -4911.6025629842 -3.87E-05
32 Broy./Diag. 0.40E+00 7.3 0.00000675 -4911.6025520513 1.09E-05
33 Broy./Diag. 0.40E+00 7.5 0.00000386 -4911.6025786848 -2.66E-05
34 Broy./Diag. 0.40E+00 6.8 0.00000362 -4911.6025570901 2.16E-05
35 Broy./Diag. 0.40E+00 6.7 0.00000322 -4911.6025414642 1.56E-05
36 Broy./Diag. 0.40E+00 7.2 0.00000467 -4911.6025730006 -3.15E-05
37 Broy./Diag. 0.40E+00 7.1 0.00000544 -4911.6025555833 1.74E-05
38 Broy./Diag. 0.40E+00 6.9 0.00000317 -4911.6025612708 -5.69E-06
39 Broy./Diag. 0.40E+00 7.6 0.00000188 -4911.6025520714 9.20E-06
40 Broy./Diag. 0.40E+00 6.8 0.00000153 -4911.6025612240 -9.15E-06
41 Broy./Diag. 0.40E+00 7.1 0.00000140 -4911.6025658872 -4.66E-06
42 Broy./Diag. 0.40E+00 6.9 0.00000190 -4911.6025528252 1.31E-05
43 Broy./Diag. 0.40E+00 7.9 0.00000254 -4911.6025613853 -8.56E-06
44 Broy./Diag. 0.40E+00 7.6 0.00000157 -4911.6025580248 3.36E-06
45 Broy./Diag. 0.40E+00 6.7 0.00000096 -4911.6025613176 -3.29E-06
*** SCF run converged in 45 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008246659454
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.96803013777389
Hartree energy: 1781.34294898552844
Exchange-correlation energy: -779.59097528298776
Electronic entropic energy: -0.23222511428472
Fermi energy: 0.08863736380361
Total energy: -4911.60256131758888
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.602558058344584
MD| ***************************************************************************
MD| Step number 183
MD| Time [fs] 366.000000
MD| Conserved quantity [hartree] -0.491120299853E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 330.797101 319.515161
MD| Energy drift per atom [K] 0.242008277461E+03 0.127918049144E+03
MD| Potential energy [hartree] -0.491160255806E+04 -0.491163511676E+04
MD| Kinetic energy [hartree] 0.399559526222E+00 0.377167527123E+00
MD| Temperature [K] 1064.732225 1005.062811
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.03526102 -4911.5995977715 -4.91E+03
2 Broy./Diag. 0.40E+00 7.3 0.05215531 -4911.6357568460 -3.62E-02
3 Broy./Diag. 0.40E+00 7.2 0.04724727 -4911.6285470148 7.21E-03
4 Broy./Diag. 0.40E+00 7.4 0.03585344 -4911.5672889885 6.13E-02
5 Broy./Diag. 0.40E+00 7.9 0.01911423 -4911.6477099984 -8.04E-02
6 Broy./Diag. 0.40E+00 7.0 0.00683482 -4911.5875589004 6.02E-02
7 Broy./Diag. 0.40E+00 11.1 0.00299357 -4911.6115210730 -2.40E-02
8 Broy./Diag. 0.40E+00 8.3 0.00184082 -4911.6050813446 6.44E-03
9 Broy./Diag. 0.40E+00 11.8 0.00067862 -4911.6024395678 2.64E-03
10 Broy./Diag. 0.40E+00 8.3 0.00054149 -4911.6074655639 -5.03E-03
11 Broy./Diag. 0.40E+00 7.3 0.00064674 -4911.6041824137 3.28E-03
12 Broy./Diag. 0.40E+00 7.0 0.00049022 -4911.6047188814 -5.36E-04
13 Broy./Diag. 0.40E+00 7.3 0.00022170 -4911.6032502496 1.47E-03
14 Broy./Diag. 0.40E+00 7.1 0.00015603 -4911.6041170140 -8.67E-04
15 Broy./Diag. 0.40E+00 8.2 0.00016473 -4911.6034325998 6.84E-04
16 Broy./Diag. 0.40E+00 7.2 0.00011329 -4911.6028268060 6.06E-04
17 Broy./Diag. 0.40E+00 7.1 0.00011661 -4911.6034434138 -6.17E-04
18 Broy./Diag. 0.40E+00 7.0 0.00016400 -4911.6026130676 8.30E-04
19 Broy./Diag. 0.40E+00 6.9 0.00012434 -4911.6025485614 6.45E-05
20 Broy./Diag. 0.40E+00 7.1 0.00004493 -4911.6022134658 3.35E-04
21 Broy./Diag. 0.40E+00 7.0 0.00004573 -4911.6024377663 -2.24E-04
22 Broy./Diag. 0.40E+00 7.7 0.00004126 -4911.6024181443 1.96E-05
23 Broy./Diag. 0.40E+00 7.1 0.00002384 -4911.6021465130 2.72E-04
24 Broy./Diag. 0.40E+00 7.3 0.00003960 -4911.6023280815 -1.82E-04
25 Broy./Diag. 0.40E+00 6.8 0.00003517 -4911.6022574604 7.06E-05
26 Broy./Diag. 0.40E+00 7.0 0.00001668 -4911.6022985556 -4.11E-05
27 Broy./Diag. 0.40E+00 7.1 0.00000965 -4911.6021866799 1.12E-04
28 Broy./Diag. 0.40E+00 8.3 0.00001191 -4911.6022174143 -3.07E-05
29 Broy./Diag. 0.40E+00 7.0 0.00000863 -4911.6022805628 -6.31E-05
30 Broy./Diag. 0.40E+00 9.5 0.00001134 -4911.6022054140 7.51E-05
31 Broy./Diag. 0.40E+00 8.5 0.00001137 -4911.6022284645 -2.31E-05
32 Broy./Diag. 0.40E+00 6.9 0.00000643 -4911.6022144713 1.40E-05
33 Broy./Diag. 0.40E+00 7.2 0.00000344 -4911.6022472916 -3.28E-05
34 Broy./Diag. 0.40E+00 11.4 0.00000382 -4911.6022246630 2.26E-05
35 Broy./Diag. 0.40E+00 7.4 0.00000330 -4911.6022065087 1.82E-05
36 Broy./Diag. 0.40E+00 7.4 0.00000423 -4911.6022312460 -2.47E-05
37 Broy./Diag. 0.40E+00 7.5 0.00000479 -4911.6022185718 1.27E-05
38 Broy./Diag. 0.40E+00 7.1 0.00000282 -4911.6022226941 -4.12E-06
39 Broy./Diag. 0.40E+00 8.1 0.00000160 -4911.6022102010 1.25E-05
40 Broy./Diag. 0.40E+00 7.3 0.00000180 -4911.6022192957 -9.09E-06
41 Broy./Diag. 0.40E+00 6.9 0.00000164 -4911.6022238745 -4.58E-06
42 Broy./Diag. 0.40E+00 7.3 0.00000188 -4911.6022106094 1.33E-05
43 Broy./Diag. 0.40E+00 7.3 0.00000250 -4911.6022166675 -6.06E-06
44 Broy./Diag. 0.40E+00 7.1 0.00000151 -4911.6022131647 3.50E-06
45 Broy./Diag. 0.40E+00 7.3 0.00000079 -4911.6022167609 -3.60E-06
*** SCF run converged in 45 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008239466026
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.00505795461459
Hartree energy: 1781.32038306324012
Exchange-correlation energy: -779.60514434638230
Electronic entropic energy: -0.23217331404856
Fermi energy: 0.08869645223087
Total energy: -4911.60221676091351
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.602209526670777
MD| ***************************************************************************
MD| Step number 184
MD| Time [fs] 368.000000
MD| Conserved quantity [hartree] -0.491122054094E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 353.303604 319.698793
MD| Energy drift per atom [K] 0.205564544620E+03 0.128340040968E+03
MD| Potential energy [hartree] -0.491160220953E+04 -0.491163493791E+04
MD| Kinetic energy [hartree] 0.381668587555E+00 0.377191989408E+00
MD| Temperature [K] 1017.057079 1005.127997
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.04064302 -4911.5989941830 -4.91E+03
2 Broy./Diag. 0.40E+00 6.9 0.06235330 -4911.6263294385 -2.73E-02
3 Broy./Diag. 0.40E+00 7.3 0.05521925 -4911.6341117926 -7.78E-03
4 Broy./Diag. 0.40E+00 7.5 0.03064675 -4911.5713215321 6.28E-02
5 Broy./Diag. 0.40E+00 7.5 0.01936591 -4911.6388376361 -6.75E-02
6 Broy./Diag. 0.40E+00 7.1 0.00766399 -4911.5854721410 5.34E-02
7 Broy./Diag. 0.40E+00 7.0 0.00289128 -4911.6115318939 -2.61E-02
8 Broy./Diag. 0.40E+00 7.1 0.00198736 -4911.6017435235 9.79E-03
9 Broy./Diag. 0.40E+00 7.5 0.00067001 -4911.6010632377 6.80E-04
10 Broy./Diag. 0.40E+00 7.1 0.00041860 -4911.6064300467 -5.37E-03
11 Broy./Diag. 0.40E+00 7.5 0.00049547 -4911.6034536941 2.98E-03
12 Broy./Diag. 0.40E+00 7.3 0.00049727 -4911.6035354019 -8.17E-05
13 Broy./Diag. 0.40E+00 7.1 0.00025032 -4911.6022280267 1.31E-03
14 Broy./Diag. 0.40E+00 7.4 0.00013012 -4911.6032794343 -1.05E-03
15 Broy./Diag. 0.40E+00 7.6 0.00015477 -4911.6025116892 7.68E-04
16 Broy./Diag. 0.40E+00 7.2 0.00010707 -4911.6020961552 4.16E-04
17 Broy./Diag. 0.40E+00 6.9 0.00007195 -4911.6024937477 -3.98E-04
18 Broy./Diag. 0.40E+00 7.0 0.00012007 -4911.6018444831 6.49E-04
19 Broy./Diag. 0.40E+00 7.5 0.00011653 -4911.6018008643 4.36E-05
20 Broy./Diag. 0.40E+00 7.3 0.00005575 -4911.6015611997 2.40E-04
21 Broy./Diag. 0.40E+00 6.9 0.00003658 -4911.6017736903 -2.12E-04
22 Broy./Diag. 0.40E+00 7.3 0.00003537 -4911.6016498423 1.24E-04
23 Broy./Diag. 0.40E+00 7.0 0.00001951 -4911.6014980445 1.52E-04
24 Broy./Diag. 0.40E+00 7.2 0.00002499 -4911.6016340923 -1.36E-04
25 Broy./Diag. 0.40E+00 7.5 0.00003202 -4911.6015650821 6.90E-05
26 Broy./Diag. 0.40E+00 7.3 0.00002073 -4911.6015989848 -3.39E-05
27 Broy./Diag. 0.40E+00 6.9 0.00000903 -4911.6015150652 8.39E-05
28 Broy./Diag. 0.40E+00 7.1 0.00001142 -4911.6015588842 -4.38E-05
29 Broy./Diag. 0.40E+00 6.4 0.00000771 -4911.6015944618 -3.56E-05
30 Broy./Diag. 0.40E+00 7.1 0.00000622 -4911.6015364943 5.80E-05
31 Broy./Diag. 0.40E+00 6.9 0.00001041 -4911.6015598537 -2.34E-05
32 Broy./Diag. 0.40E+00 6.9 0.00000809 -4911.6015459032 1.40E-05
33 Broy./Diag. 0.40E+00 7.1 0.00000312 -4911.6015707261 -2.48E-05
34 Broy./Diag. 0.40E+00 6.9 0.00000379 -4911.6015512620 1.95E-05
35 Broy./Diag. 0.40E+00 7.5 0.00000300 -4911.6015428933 8.37E-06
36 Broy./Diag. 0.40E+00 7.0 0.00000236 -4911.6015625262 -1.96E-05
37 Broy./Diag. 0.40E+00 7.5 0.00000380 -4911.6015505429 1.20E-05
38 Broy./Diag. 0.40E+00 6.6 0.00000335 -4911.6015555106 -4.97E-06
39 Broy./Diag. 0.40E+00 7.5 0.00000144 -4911.6015460077 9.50E-06
40 Broy./Diag. 0.40E+00 7.5 0.00000170 -4911.6015537214 -7.71E-06
41 Broy./Diag. 0.40E+00 7.3 0.00000139 -4911.6015560577 -2.34E-06
42 Broy./Diag. 0.40E+00 7.1 0.00000089 -4911.6015474630 8.59E-06
*** SCF run converged in 42 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008236170915
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.04058484132565
Hartree energy: 1781.29893010527007
Exchange-correlation energy: -779.61856321941173
Electronic entropic energy: -0.23215906861110
Fermi energy: 0.08874421565516
Total energy: -4911.60154746303670
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.601548376575010
MD| ***************************************************************************
MD| Step number 185
MD| Time [fs] 370.000000
MD| Conserved quantity [hartree] -0.491120855192E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 309.933600 319.646009
MD| Energy drift per atom [K] 0.230471299642E+03 0.128892101825E+03
MD| Potential energy [hartree] -0.491160154838E+04 -0.491163475743E+04
MD| Kinetic energy [hartree] 0.392996451740E+00 0.377277418934E+00
MD| Temperature [K] 1047.243174 1005.355647
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.04061995 -4911.5976506554 -4.91E+03
2 Broy./Diag. 0.40E+00 7.5 0.05570172 -4911.6168210482 -1.92E-02
3 Broy./Diag. 0.40E+00 6.9 0.05208413 -4911.6501227922 -3.33E-02
4 Broy./Diag. 0.40E+00 7.1 0.03192663 -4911.5563286914 9.38E-02
5 Broy./Diag. 0.40E+00 7.1 0.01907501 -4911.6381315291 -8.18E-02
6 Broy./Diag. 0.40E+00 7.3 0.00721899 -4911.5850594820 5.31E-02
7 Broy./Diag. 0.40E+00 7.1 0.00276074 -4911.6070928831 -2.20E-02
8 Broy./Diag. 0.40E+00 7.3 0.00201200 -4911.6024240312 4.67E-03
9 Broy./Diag. 0.40E+00 7.1 0.00057568 -4911.6003084381 2.12E-03
10 Broy./Diag. 0.40E+00 7.3 0.00038359 -4911.6048751095 -4.57E-03
11 Broy./Diag. 0.40E+00 7.3 0.00041623 -4911.6018972456 2.98E-03
12 Broy./Diag. 0.40E+00 7.1 0.00046633 -4911.6018313262 6.59E-05
13 Broy./Diag. 0.40E+00 7.1 0.00024878 -4911.6008509066 9.80E-04
14 Broy./Diag. 0.40E+00 7.6 0.00012231 -4911.6018612857 -1.01E-03
15 Broy./Diag. 0.40E+00 7.1 0.00014817 -4911.6010700451 7.91E-04
16 Broy./Diag. 0.40E+00 7.0 0.00010871 -4911.6005671837 5.03E-04
17 Broy./Diag. 0.40E+00 7.3 0.00006273 -4911.6009765581 -4.09E-04
18 Broy./Diag. 0.40E+00 7.1 0.00011775 -4911.6004520615 5.24E-04
19 Broy./Diag. 0.40E+00 7.2 0.00011538 -4911.6004093031 4.28E-05
20 Broy./Diag. 0.40E+00 7.0 0.00005592 -4911.6001891403 2.20E-04
21 Broy./Diag. 0.40E+00 7.7 0.00003629 -4911.6004017986 -2.13E-04
22 Broy./Diag. 0.40E+00 7.1 0.00003452 -4911.6003092913 9.25E-05
23 Broy./Diag. 0.40E+00 6.9 0.00001965 -4911.6001379608 1.71E-04
24 Broy./Diag. 0.40E+00 7.6 0.00002367 -4911.6002582305 -1.20E-04
25 Broy./Diag. 0.40E+00 7.4 0.00003201 -4911.6002088047 4.94E-05
26 Broy./Diag. 0.40E+00 7.3 0.00002087 -4911.6002507962 -4.20E-05
27 Broy./Diag. 0.40E+00 7.1 0.00000953 -4911.6001666439 8.42E-05
28 Broy./Diag. 0.40E+00 7.0 0.00001114 -4911.6001961611 -2.95E-05
29 Broy./Diag. 0.40E+00 7.4 0.00000726 -4911.6002397620 -4.36E-05
30 Broy./Diag. 0.40E+00 7.4 0.00000577 -4911.6001876473 5.21E-05
31 Broy./Diag. 0.40E+00 7.1 0.00001036 -4911.6002009275 -1.33E-05
32 Broy./Diag. 0.40E+00 6.9 0.00000822 -4911.6001857443 1.52E-05
33 Broy./Diag. 0.40E+00 8.0 0.00000323 -4911.6002113914 -2.56E-05
34 Broy./Diag. 0.40E+00 7.1 0.00000374 -4911.6001970251 1.44E-05
35 Broy./Diag. 0.40E+00 7.7 0.00000285 -4911.6001839597 1.31E-05
36 Broy./Diag. 0.40E+00 7.1 0.00000226 -4911.6002017781 -1.78E-05
37 Broy./Diag. 0.40E+00 7.3 0.00000354 -4911.6001937842 7.99E-06
38 Broy./Diag. 0.40E+00 7.3 0.00000331 -4911.6001969275 -3.14E-06
39 Broy./Diag. 0.40E+00 7.6 0.00000139 -4911.6001863359 1.06E-05
40 Broy./Diag. 0.40E+00 7.1 0.00000166 -4911.6001919015 -5.57E-06
41 Broy./Diag. 0.40E+00 7.1 0.00000130 -4911.6001964687 -4.57E-06
42 Broy./Diag. 0.40E+00 7.1 0.00000088 -4911.6001880151 8.45E-06
*** SCF run converged in 42 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999974 -0.0000000026
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008236800175
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.07684299762650
Hartree energy: 1781.27689207410617
Exchange-correlation energy: -779.63138517139214
Electronic entropic energy: -0.23219779184028
Fermi energy: 0.08878503086324
Total energy: -4911.60018801506612
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.600186343359383
MD| ***************************************************************************
MD| Step number 186
MD| Time [fs] 372.000000
MD| Conserved quantity [hartree] -0.491120693203E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 312.311318 319.606575
MD| Energy drift per atom [K] 0.233836573591E+03 0.129456319416E+03
MD| Potential energy [hartree] -0.491160018634E+04 -0.491163457156E+04
MD| Kinetic energy [hartree] 0.393254313103E+00 0.377363316215E+00
MD| Temperature [K] 1047.930314 1005.584543
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.04267091 -4911.5952351757 -4.91E+03
2 Broy./Diag. 0.40E+00 7.3 0.05586601 -4911.6040610078 -8.83E-03
3 Broy./Diag. 0.40E+00 6.9 0.05407087 -4911.6622256298 -5.82E-02
4 Broy./Diag. 0.40E+00 7.4 0.03220567 -4911.5419064569 1.20E-01
5 Broy./Diag. 0.40E+00 7.3 0.01931734 -4911.6355352570 -9.36E-02
6 Broy./Diag. 0.40E+00 8.0 0.00726506 -4911.5831971592 5.23E-02
7 Broy./Diag. 0.40E+00 7.1 0.00224127 -4911.6024503235 -1.93E-02
8 Broy./Diag. 0.40E+00 6.7 0.00180817 -4911.6019798654 4.70E-04
9 Broy./Diag. 0.40E+00 7.1 0.00052920 -4911.5986073225 3.37E-03
10 Broy./Diag. 0.40E+00 7.4 0.00034621 -4911.6018067860 -3.20E-03
11 Broy./Diag. 0.40E+00 7.4 0.00029481 -4911.5992850103 2.52E-03
12 Broy./Diag. 0.40E+00 7.1 0.00036092 -4911.5991717066 1.13E-04
13 Broy./Diag. 0.40E+00 7.1 0.00025346 -4911.5988268909 3.45E-04
14 Broy./Diag. 0.40E+00 7.4 0.00013830 -4911.5994919798 -6.65E-04
15 Broy./Diag. 0.40E+00 7.3 0.00010591 -4911.5984395468 1.05E-03
16 Broy./Diag. 0.40E+00 7.3 0.00009760 -4911.5982008165 2.39E-04
17 Broy./Diag. 0.40E+00 6.8 0.00005144 -4911.5984357394 -2.35E-04
18 Broy./Diag. 0.40E+00 7.1 0.00003344 -4911.5979708834 4.65E-04
19 Broy./Diag. 0.40E+00 7.3 0.00003098 -4911.5980316433 -6.08E-05
20 Broy./Diag. 0.40E+00 7.1 0.00002513 -4911.5980323398 -6.97E-07
21 Broy./Diag. 0.40E+00 7.5 0.00002135 -4911.5979139544 1.18E-04
22 Broy./Diag. 0.40E+00 7.3 0.00001925 -4911.5978250919 8.89E-05
23 Broy./Diag. 0.40E+00 6.9 0.00001064 -4911.5979273236 -1.02E-04
24 Broy./Diag. 0.40E+00 6.8 0.00000950 -4911.5978634896 6.38E-05
25 Broy./Diag. 0.40E+00 7.3 0.00000826 -4911.5978774724 -1.40E-05
26 Broy./Diag. 0.40E+00 6.9 0.00000572 -4911.5978896398 -1.22E-05
27 Broy./Diag. 0.40E+00 7.7 0.00000572 -4911.5978707352 1.89E-05
28 Broy./Diag. 0.40E+00 6.9 0.00000369 -4911.5978488031 2.19E-05
29 Broy./Diag. 0.40E+00 7.4 0.00000432 -4911.5978786705 -2.99E-05
30 Broy./Diag. 0.40E+00 7.0 0.00000330 -4911.5978581430 2.05E-05
31 Broy./Diag. 0.40E+00 6.9 0.00000292 -4911.5978680326 -9.89E-06
32 Broy./Diag. 0.40E+00 7.3 0.00000221 -4911.5978761495 -8.12E-06
33 Broy./Diag. 0.40E+00 7.3 0.00000231 -4911.5978722648 3.88E-06
34 Broy./Diag. 0.40E+00 7.1 0.00000201 -4911.5978710073 1.26E-06
35 Broy./Diag. 0.40E+00 7.3 0.00000153 -4911.5978892096 -1.82E-05
36 Broy./Diag. 0.40E+00 6.9 0.00000124 -4911.5978824866 6.72E-06
37 Broy./Diag. 0.40E+00 7.6 0.00000096 -4911.5978863376 -3.85E-06
*** SCF run converged in 37 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008241083327
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.11482666596339
Hartree energy: 1781.25354759375296
Exchange-correlation energy: -779.64360538844448
Electronic entropic energy: -0.23231509993173
Fermi energy: 0.08881452858822
Total energy: -4911.59788633763947
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.597891440082094
MD| ***************************************************************************
MD| Step number 187
MD| Time [fs] 374.000000
MD| Conserved quantity [hartree] -0.491120916525E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 275.053340 319.368322
MD| Energy drift per atom [K] 0.229197142181E+03 0.129989692799E+03
MD| Potential energy [hartree] -0.491159789144E+04 -0.491163437541E+04
MD| Kinetic energy [hartree] 0.388726191995E+00 0.377424080257E+00
MD| Temperature [K] 1035.863936 1005.746465
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.04148679 -4911.5922660762 -4.91E+03
2 Broy./Diag. 0.40E+00 6.7 0.05965366 -4911.6006927932 -8.43E-03
3 Broy./Diag. 0.40E+00 7.1 0.05846883 -4911.6502373587 -4.95E-02
4 Broy./Diag. 0.40E+00 6.7 0.02095005 -4911.5509830181 9.93E-02
5 Broy./Diag. 0.40E+00 7.1 0.01795972 -4911.6228802574 -7.19E-02
6 Broy./Diag. 0.40E+00 7.1 0.00958031 -4911.5731408525 4.97E-02
7 Broy./Diag. 0.40E+00 7.1 0.00141680 -4911.5982762074 -2.51E-02
8 Broy./Diag. 0.40E+00 7.1 0.00103883 -4911.6002459085 -1.97E-03
9 Broy./Diag. 0.40E+00 6.9 0.00037423 -4911.5957674189 4.48E-03
10 Broy./Diag. 0.40E+00 7.3 0.00031676 -4911.5974334018 -1.67E-03
11 Broy./Diag. 0.40E+00 7.2 0.00014247 -4911.5958765108 1.56E-03
12 Broy./Diag. 0.40E+00 7.5 0.00014679 -4911.5959360615 -5.96E-05
13 Broy./Diag. 0.40E+00 7.0 0.00008408 -4911.5960617881 -1.26E-04
14 Broy./Diag. 0.40E+00 6.9 0.00010087 -4911.5955563290 5.05E-04
15 Broy./Diag. 0.40E+00 6.9 0.00012277 -4911.5953795580 1.77E-04
16 Broy./Diag. 0.40E+00 7.3 0.00008010 -4911.5953393806 4.02E-05
17 Broy./Diag. 0.40E+00 7.0 0.00003760 -4911.5951355063 2.04E-04
18 Broy./Diag. 0.40E+00 7.0 0.00002432 -4911.5949072779 2.28E-04
19 Broy./Diag. 0.40E+00 6.8 0.00001682 -4911.5950506516 -1.43E-04
20 Broy./Diag. 0.40E+00 7.7 0.00002689 -4911.5948297409 2.21E-04
21 Broy./Diag. 0.40E+00 7.3 0.00002599 -4911.5948907890 -6.10E-05
22 Broy./Diag. 0.40E+00 7.3 0.00001427 -4911.5948658958 2.49E-05
23 Broy./Diag. 0.40E+00 7.1 0.00000704 -4911.5948672501 -1.35E-06
24 Broy./Diag. 0.40E+00 7.0 0.00000464 -4911.5948196718 4.76E-05
25 Broy./Diag. 0.40E+00 7.1 0.00000400 -4911.5948671091 -4.74E-05
26 Broy./Diag. 0.40E+00 8.1 0.00000426 -4911.5948167856 5.03E-05
27 Broy./Diag. 0.40E+00 7.3 0.00000681 -4911.5948344875 -1.77E-05
28 Broy./Diag. 0.40E+00 7.3 0.00000552 -4911.5948347336 -2.46E-07
29 Broy./Diag. 0.40E+00 7.4 0.00000366 -4911.5948399669 -5.23E-06
30 Broy./Diag. 0.40E+00 7.2 0.00000178 -4911.5948201569 1.98E-05
31 Broy./Diag. 0.40E+00 7.1 0.00000218 -4911.5948434525 -2.33E-05
32 Broy./Diag. 0.40E+00 6.9 0.00000165 -4911.5948328644 1.06E-05
33 Broy./Diag. 0.40E+00 7.3 0.00000285 -4911.5948425750 -9.71E-06
34 Broy./Diag. 0.40E+00 8.1 0.00000274 -4911.5948447698 -2.19E-06
35 Broy./Diag. 0.40E+00 7.6 0.00000130 -4911.5948496451 -4.88E-06
36 Broy./Diag. 0.40E+00 7.3 0.00000071 -4911.5948464960 3.15E-06
*** SCF run converged in 36 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008246943011
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.15088224891042
Hartree energy: 1781.23146557084465
Exchange-correlation energy: -779.65436936847959
Electronic entropic energy: -0.23248492856785
Fermi energy: 0.08883186202803
Total energy: -4911.59484649595743
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.594856712959881
MD| ***************************************************************************
MD| Step number 188
MD| Time [fs] 376.000000
MD| Conserved quantity [hartree] -0.491121018802E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 267.466625 319.092249
MD| Energy drift per atom [K] 0.227072362959E+03 0.130506089981E+03
MD| Potential energy [hartree] -0.491159485671E+04 -0.491163416521E+04
MD| Kinetic energy [hartree] 0.384668689789E+00 0.377462615414E+00
MD| Temperature [K] 1025.051646 1005.849152
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.0 0.03571446 -4911.5894214368 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.04914455 -4911.5742766772 1.51E-02
3 Broy./Diag. 0.40E+00 7.1 0.04914306 -4911.6722181383 -9.79E-02
4 Broy./Diag. 0.40E+00 6.9 0.02695120 -4911.5254704146 1.47E-01
5 Broy./Diag. 0.40E+00 7.2 0.01780553 -4911.6229830651 -9.75E-02
6 Broy./Diag. 0.40E+00 7.5 0.00760611 -4911.5763067920 4.67E-02
7 Broy./Diag. 0.40E+00 7.1 0.00097051 -4911.5929676611 -1.67E-02
8 Broy./Diag. 0.40E+00 7.1 0.00088743 -4911.5988121565 -5.84E-03
9 Broy./Diag. 0.40E+00 7.0 0.00025144 -4911.5912749284 7.54E-03
10 Broy./Diag. 0.40E+00 7.1 0.00029168 -4911.5930336143 -1.76E-03
11 Broy./Diag. 0.40E+00 7.1 0.00015697 -4911.5926284560 4.05E-04
12 Broy./Diag. 0.40E+00 7.4 0.00017904 -4911.5922255404 4.03E-04
13 Broy./Diag. 0.40E+00 7.1 0.00022649 -4911.5927140828 -4.89E-04
14 Broy./Diag. 0.40E+00 7.9 0.00014871 -4911.5921518336 5.62E-04
15 Broy./Diag. 0.40E+00 6.7 0.00005698 -4911.5921606656 -8.83E-06
16 Broy./Diag. 0.40E+00 7.2 0.00004370 -4911.5919672398 1.93E-04
17 Broy./Diag. 0.40E+00 7.2 0.00003289 -4911.5920745316 -1.07E-04
18 Broy./Diag. 0.40E+00 6.9 0.00002291 -4911.5918895108 1.85E-04
19 Broy./Diag. 0.40E+00 7.1 0.00002986 -4911.5918700336 1.95E-05
20 Broy./Diag. 0.40E+00 7.3 0.00003457 -4911.5918503769 1.97E-05
21 Broy./Diag. 0.40E+00 6.9 0.00001811 -4911.5918923964 -4.20E-05
22 Broy./Diag. 0.40E+00 7.5 0.00000615 -4911.5917943194 9.81E-05
23 Broy./Diag. 0.40E+00 7.6 0.00000502 -4911.5918336680 -3.93E-05
24 Broy./Diag. 0.40E+00 7.3 0.00000438 -4911.5918174909 1.62E-05
25 Broy./Diag. 0.40E+00 6.9 0.00000789 -4911.5917962847 2.12E-05
26 Broy./Diag. 0.40E+00 7.6 0.00000730 -4911.5918050538 -8.77E-06
27 Broy./Diag. 0.40E+00 7.3 0.00000471 -4911.5918188476 -1.38E-05
28 Broy./Diag. 0.40E+00 7.2 0.00000203 -4911.5917887299 3.01E-05
29 Broy./Diag. 0.40E+00 6.8 0.00000173 -4911.5918057267 -1.70E-05
30 Broy./Diag. 0.40E+00 7.2 0.00000180 -4911.5918054180 3.09E-07
31 Broy./Diag. 0.40E+00 7.0 0.00000209 -4911.5917968453 8.57E-06
32 Broy./Diag. 0.40E+00 7.3 0.00000321 -4911.5918062174 -9.37E-06
33 Broy./Diag. 0.40E+00 7.1 0.00000233 -4911.5918103074 -4.09E-06
34 Broy./Diag. 0.40E+00 7.2 0.00000093 -4911.5918005926 9.71E-06
*** SCF run converged in 34 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008252331087
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.17786811475071
Hartree energy: 1781.21482284765602
Exchange-correlation energy: -779.66148573833084
Electronic entropic energy: -0.23266584999365
Fermi energy: 0.08883016955003
Total energy: -4911.59180059264145
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.591814768054064
MD| ***************************************************************************
MD| Step number 189
MD| Time [fs] 378.000000
MD| Conserved quantity [hartree] -0.491120116247E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 251.963659 318.737072
MD| Energy drift per atom [K] 0.245822635663E+03 0.131116230434E+03
MD| Potential energy [hartree] -0.491159181477E+04 -0.491163394113E+04
MD| Kinetic energy [hartree] 0.390652299880E+00 0.377532402104E+00
MD| Temperature [K] 1040.996561 1006.035117
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.03145151 -4911.5865589585 -4.91E+03
2 Broy./Diag. 0.40E+00 6.9 0.03930363 -4911.5374693782 4.91E-02
3 Broy./Diag. 0.40E+00 7.7 0.03931359 -4911.7047672352 -1.67E-01
4 Broy./Diag. 0.40E+00 7.3 0.02703390 -4911.5004853597 2.04E-01
5 Broy./Diag. 0.40E+00 7.1 0.01775203 -4911.6174010262 -1.17E-01
6 Broy./Diag. 0.40E+00 7.2 0.00809871 -4911.5747650250 4.26E-02
7 Broy./Diag. 0.40E+00 6.9 0.00225351 -4911.5880015296 -1.32E-02
8 Broy./Diag. 0.40E+00 7.1 0.00149846 -4911.5935501271 -5.55E-03
9 Broy./Diag. 0.40E+00 8.9 0.00064970 -4911.5905184640 3.03E-03
10 Broy./Diag. 0.40E+00 7.9 0.00035513 -4911.5878801688 2.64E-03
11 Broy./Diag. 0.40E+00 11.7 0.00038368 -4911.5887121099 -8.32E-04
12 Broy./Diag. 0.40E+00 12.2 0.00045539 -4911.5903215098 -1.61E-03
13 Broy./Diag. 0.40E+00 9.4 0.00026910 -4911.5886182601 1.70E-03
14 Broy./Diag. 0.40E+00 7.4 0.00013787 -4911.5888285287 -2.10E-04
15 Broy./Diag. 0.40E+00 7.2 0.00012451 -4911.5893110997 -4.83E-04
16 Broy./Diag. 0.40E+00 7.2 0.00010674 -4911.5891861859 1.25E-04
17 Broy./Diag. 0.40E+00 7.1 0.00007512 -4911.5887496448 4.37E-04
18 Broy./Diag. 0.40E+00 6.8 0.00013999 -4911.5888626431 -1.13E-04
19 Broy./Diag. 0.40E+00 7.3 0.00012614 -4911.5894673285 -6.05E-04
20 Broy./Diag. 0.40E+00 7.3 0.00004322 -4911.5890974829 3.70E-04
21 Broy./Diag. 0.40E+00 7.4 0.00004034 -4911.5889087751 1.89E-04
22 Broy./Diag. 0.40E+00 7.0 0.00003904 -4911.5889792774 -7.05E-05
23 Broy./Diag. 0.40E+00 7.4 0.00002093 -4911.5890907996 -1.12E-04
24 Broy./Diag. 0.40E+00 7.1 0.00003159 -4911.5890349251 5.59E-05
25 Broy./Diag. 0.40E+00 7.5 0.00003239 -4911.5889059765 1.29E-04
26 Broy./Diag. 0.40E+00 6.8 0.00001656 -4911.5890203170 -1.14E-04
27 Broy./Diag. 0.40E+00 7.3 0.00001173 -4911.5890564859 -3.62E-05
28 Broy./Diag. 0.40E+00 7.0 0.00001197 -4911.5890066929 4.98E-05
29 Broy./Diag. 0.40E+00 7.0 0.00000820 -4911.5889725214 3.42E-05
30 Broy./Diag. 0.40E+00 7.2 0.00001079 -4911.5890007237 -2.82E-05
31 Broy./Diag. 0.40E+00 7.5 0.00001113 -4911.5890368294 -3.61E-05
32 Broy./Diag. 0.40E+00 7.7 0.00000667 -4911.5889871797 4.96E-05
33 Broy./Diag. 0.40E+00 7.1 0.00000484 -4911.5889785336 8.65E-06
34 Broy./Diag. 0.40E+00 10.4 0.00000484 -4911.5890006749 -2.21E-05
35 Broy./Diag. 0.40E+00 8.2 0.00000414 -4911.5890110552 -1.04E-05
36 Broy./Diag. 0.40E+00 11.0 0.00000438 -4911.5889923654 1.87E-05
37 Broy./Diag. 0.40E+00 7.1 0.00000515 -4911.5889793955 1.30E-05
38 Broy./Diag. 0.40E+00 6.8 0.00000326 -4911.5890022242 -2.28E-05
39 Broy./Diag. 0.40E+00 7.3 0.00000208 -4911.5890015834 6.41E-07
40 Broy./Diag. 0.40E+00 7.2 0.00000206 -4911.5889894831 1.21E-05
41 Broy./Diag. 0.40E+00 7.1 0.00000205 -4911.5889857161 3.77E-06
42 Broy./Diag. 0.40E+00 7.5 0.00000207 -4911.5889946132 -8.90E-06
43 Broy./Diag. 0.40E+00 7.7 0.00000248 -4911.5889997643 -5.15E-06
44 Broy./Diag. 0.40E+00 7.7 0.00000156 -4911.5889876157 1.21E-05
45 Broy./Diag. 0.40E+00 6.9 0.00000111 -4911.5889889504 -1.33E-06
46 Broy./Diag. 0.40E+00 6.6 0.00000082 -4911.5889946274 -5.68E-06
*** SCF run converged in 46 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008256967158
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.19248786764274
Hartree energy: 1781.20577777988001
Exchange-correlation energy: -779.66403018362530
Electronic entropic energy: -0.23289016007070
Fermi energy: 0.08880279112065
Total energy: -4911.58899462742647
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.588990845553781
MD| ***************************************************************************
MD| Step number 190
MD| Time [fs] 380.000000
MD| Conserved quantity [hartree] -0.491122174468E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 361.607054 318.962703
MD| Energy drift per atom [K] 0.203063822260E+03 0.131494901970E+03
MD| Potential energy [hartree] -0.491158899085E+04 -0.491163370455E+04
MD| Kinetic energy [hartree] 0.367246168895E+00 0.377478264034E+00
MD| Temperature [K] 978.624723 1005.890852
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.6 0.02779019 -4911.5835180566 -4.91E+03
2 Broy./Diag. 0.40E+00 7.7 0.05327661 -4911.5052839597 7.82E-02
3 Broy./Diag. 0.40E+00 7.1 0.05144628 -4911.7258992506 -2.21E-01
4 Broy./Diag. 0.40E+00 7.1 0.02292843 -4911.4929113946 2.33E-01
5 Broy./Diag. 0.40E+00 7.2 0.01682723 -4911.6100123066 -1.17E-01
6 Broy./Diag. 0.40E+00 7.3 0.00909837 -4911.5700398177 4.00E-02
7 Broy./Diag. 0.40E+00 7.5 0.00235232 -4911.5849631095 -1.49E-02
8 Broy./Diag. 0.40E+00 7.3 0.00149709 -4911.5881129893 -3.15E-03
9 Broy./Diag. 0.40E+00 8.2 0.00073929 -4911.5875970481 5.16E-04
10 Broy./Diag. 0.40E+00 6.9 0.00038840 -4911.5847091048 2.89E-03
11 Broy./Diag. 0.40E+00 6.3 0.00045744 -4911.5845920480 1.17E-04
12 Broy./Diag. 0.40E+00 8.1 0.00050600 -4911.5868802188 -2.29E-03
13 Broy./Diag. 0.40E+00 6.9 0.00031238 -4911.5853356563 1.54E-03
14 Broy./Diag. 0.40E+00 7.3 0.00015886 -4911.5854186896 -8.30E-05
15 Broy./Diag. 0.40E+00 7.1 0.00014192 -4911.5858365149 -4.18E-04
16 Broy./Diag. 0.40E+00 7.1 0.00011311 -4911.5860615391 -2.25E-04
17 Broy./Diag. 0.40E+00 7.5 0.00011131 -4911.5857350043 3.27E-04
18 Broy./Diag. 0.40E+00 7.4 0.00016674 -4911.5854359610 2.99E-04
19 Broy./Diag. 0.40E+00 6.7 0.00013844 -4911.5862262444 -7.90E-04
20 Broy./Diag. 0.40E+00 7.3 0.00005290 -4911.5860552994 1.71E-04
21 Broy./Diag. 0.40E+00 6.4 0.00005246 -4911.5858328537 2.22E-04
22 Broy./Diag. 0.40E+00 7.1 0.00004622 -4911.5857774125 5.54E-05
23 Broy./Diag. 0.40E+00 6.9 0.00003478 -4911.5859871516 -2.10E-04
24 Broy./Diag. 0.40E+00 7.1 0.00004656 -4911.5860622174 -7.51E-05
25 Broy./Diag. 0.40E+00 7.3 0.00004460 -4911.5858138080 2.48E-04
26 Broy./Diag. 0.40E+00 7.1 0.00002194 -4911.5858898441 -7.60E-05
27 Broy./Diag. 0.40E+00 7.2 0.00001881 -4911.5859807537 -9.09E-05
28 Broy./Diag. 0.40E+00 7.4 0.00001895 -4911.5859821341 -1.38E-06
29 Broy./Diag. 0.40E+00 7.0 0.00001012 -4911.5859048317 7.73E-05
30 Broy./Diag. 0.40E+00 7.9 0.00001771 -4911.5859019792 2.85E-06
31 Broy./Diag. 0.40E+00 7.1 0.00001598 -4911.5859991700 -9.72E-05
32 Broy./Diag. 0.40E+00 6.9 0.00000933 -4911.5859550584 4.41E-05
33 Broy./Diag. 0.40E+00 7.3 0.00000833 -4911.5859216905 3.34E-05
34 Broy./Diag. 0.40E+00 7.4 0.00000854 -4911.5859344343 -1.27E-05
35 Broy./Diag. 0.40E+00 6.9 0.00000587 -4911.5859691991 -3.48E-05
36 Broy./Diag. 0.40E+00 7.3 0.00000885 -4911.5859649198 4.28E-06
37 Broy./Diag. 0.40E+00 7.5 0.00000849 -4911.5859178199 4.71E-05
38 Broy./Diag. 0.40E+00 7.2 0.00000511 -4911.5859489922 -3.12E-05
39 Broy./Diag. 0.40E+00 6.9 0.00000391 -4911.5859643168 -1.53E-05
40 Broy./Diag. 0.40E+00 7.3 0.00000395 -4911.5859547807 9.54E-06
41 Broy./Diag. 0.40E+00 7.2 0.00000315 -4911.5859399522 1.48E-05
42 Broy./Diag. 0.40E+00 7.6 0.00000374 -4911.5859478417 -7.89E-06
43 Broy./Diag. 0.40E+00 6.7 0.00000384 -4911.5859677599 -1.99E-05
44 Broy./Diag. 0.40E+00 7.1 0.00000240 -4911.5859514581 1.63E-05
45 Broy./Diag. 0.40E+00 7.3 0.00000204 -4911.5859464830 4.98E-06
46 Broy./Diag. 0.40E+00 7.5 0.00000156 -4911.5859527269 -6.24E-06
47 Broy./Diag. 0.40E+00 7.2 0.00000158 -4911.5859586199 -5.89E-06
48 Broy./Diag. 0.40E+00 7.2 0.00000138 -4911.5859551206 3.50E-06
49 Broy./Diag. 0.40E+00 7.4 0.00000180 -4911.5859485210 6.60E-06
50 Broy./Diag. 0.40E+00 6.9 0.00000113 -4911.5859561075 -7.59E-06
51 Broy./Diag. 0.40E+00 7.5 0.00000097 -4911.5859572835 -1.18E-06
*** SCF run converged in 51 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008259913066
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.19738178987882
Hartree energy: 1781.20297054435514
Exchange-correlation energy: -779.66282955050860
Electronic entropic energy: -0.23314015149728
Fermi energy: 0.08875770943713
Total energy: -4911.58595728353430
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.585956365218408
MD| ***************************************************************************
MD| Step number 191
MD| Time [fs] 382.000000
MD| Conserved quantity [hartree] -0.491121944252E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 376.348162 319.263150
MD| Energy drift per atom [K] 0.207846466978E+03 0.131894648384E+03
MD| Potential energy [hartree] -0.491158595637E+04 -0.491163345456E+04
MD| Kinetic energy [hartree] 0.366513842966E+00 0.377420858689E+00
MD| Temperature [K] 976.673247 1005.737880
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.02290989 -4911.5806890937 -4.91E+03
2 Broy./Diag. 0.40E+00 7.3 0.06190402 -4911.4818555430 9.88E-02
3 Broy./Diag. 0.40E+00 7.1 0.05895645 -4911.7417464838 -2.60E-01
4 Broy./Diag. 0.40E+00 7.1 0.02886037 -4911.4756517349 2.66E-01
5 Broy./Diag. 0.40E+00 7.4 0.01709326 -4911.6059409606 -1.30E-01
6 Broy./Diag. 0.40E+00 7.3 0.00768438 -4911.5705232558 3.54E-02
7 Broy./Diag. 0.40E+00 7.1 0.00218501 -4911.5806707877 -1.01E-02
8 Broy./Diag. 0.40E+00 7.1 0.00149640 -4911.5855191767 -4.85E-03
9 Broy./Diag. 0.40E+00 7.1 0.00068661 -4911.5839126846 1.61E-03
10 Broy./Diag. 0.40E+00 7.2 0.00043060 -4911.5816944487 2.22E-03
11 Broy./Diag. 0.40E+00 7.2 0.00049352 -4911.5810736298 6.21E-04
12 Broy./Diag. 0.40E+00 6.9 0.00046959 -4911.5834063632 -2.33E-03
13 Broy./Diag. 0.40E+00 7.0 0.00029114 -4911.5820392537 1.37E-03
14 Broy./Diag. 0.40E+00 7.4 0.00015247 -4911.5821549706 -1.16E-04
15 Broy./Diag. 0.40E+00 7.4 0.00014053 -4911.5827509647 -5.96E-04
16 Broy./Diag. 0.40E+00 7.5 0.00011152 -4911.5828759192 -1.25E-04
17 Broy./Diag. 0.40E+00 7.1 0.00013939 -4911.5826728428 2.03E-04
18 Broy./Diag. 0.40E+00 8.3 0.00017629 -4911.5823294432 3.43E-04
19 Broy./Diag. 0.40E+00 7.1 0.00013120 -4911.5831809327 -8.51E-04
20 Broy./Diag. 0.40E+00 7.3 0.00004712 -4911.5830154881 1.65E-04
21 Broy./Diag. 0.40E+00 7.7 0.00005519 -4911.5828002490 2.15E-04
22 Broy./Diag. 0.40E+00 7.1 0.00004554 -4911.5828070012 -6.75E-06
23 Broy./Diag. 0.40E+00 6.9 0.00004067 -4911.5829906003 -1.84E-04
24 Broy./Diag. 0.40E+00 7.3 0.00005093 -4911.5830701026 -7.95E-05
25 Broy./Diag. 0.40E+00 7.1 0.00004321 -4911.5828241214 2.46E-04
26 Broy./Diag. 0.40E+00 8.0 0.00001901 -4911.5829091431 -8.50E-05
27 Broy./Diag. 0.40E+00 7.1 0.00002006 -4911.5830060623 -9.69E-05
28 Broy./Diag. 0.40E+00 7.1 0.00001920 -4911.5829870932 1.90E-05
29 Broy./Diag. 0.40E+00 6.9 0.00001393 -4911.5829309315 5.62E-05
30 Broy./Diag. 0.40E+00 7.2 0.00002037 -4911.5829299888 9.43E-07
31 Broy./Diag. 0.40E+00 6.7 0.00001699 -4911.5830342075 -1.04E-04
32 Broy./Diag. 0.40E+00 7.3 0.00000896 -4911.5829869919 4.72E-05
33 Broy./Diag. 0.40E+00 6.9 0.00000858 -4911.5829522503 3.47E-05
34 Broy./Diag. 0.40E+00 7.1 0.00000794 -4911.5829784964 -2.62E-05
35 Broy./Diag. 0.40E+00 7.1 0.00000589 -4911.5830035690 -2.51E-05
36 Broy./Diag. 0.40E+00 7.1 0.00001000 -4911.5830019128 1.66E-06
37 Broy./Diag. 0.40E+00 7.1 0.00000888 -4911.5829563785 4.55E-05
38 Broy./Diag. 0.40E+00 6.9 0.00000488 -4911.5829926233 -3.62E-05
39 Broy./Diag. 0.40E+00 7.1 0.00000406 -4911.5830083108 -1.57E-05
40 Broy./Diag. 0.40E+00 7.2 0.00000388 -4911.5829957378 1.26E-05
41 Broy./Diag. 0.40E+00 7.3 0.00000342 -4911.5829853703 1.04E-05
42 Broy./Diag. 0.40E+00 6.9 0.00000426 -4911.5829933856 -8.02E-06
43 Broy./Diag. 0.40E+00 8.1 0.00000403 -4911.5830132377 -1.99E-05
44 Broy./Diag. 0.40E+00 7.2 0.00000239 -4911.5829961708 1.71E-05
45 Broy./Diag. 0.40E+00 6.9 0.00000200 -4911.5829918237 4.35E-06
46 Broy./Diag. 0.40E+00 7.5 0.00000150 -4911.5830009979 -9.17E-06
47 Broy./Diag. 0.40E+00 7.2 0.00000177 -4911.5830053546 -4.36E-06
48 Broy./Diag. 0.40E+00 7.5 0.00000190 -4911.5830021534 3.20E-06
49 Broy./Diag. 0.40E+00 7.3 0.00000205 -4911.5829951191 7.03E-06
50 Broy./Diag. 0.40E+00 6.9 0.00000116 -4911.5830042885 -9.17E-06
51 Broy./Diag. 0.40E+00 7.3 0.00000096 -4911.5830055873 -1.30E-06
*** SCF run converged in 51 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008260781186
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.19525406028242
Hartree energy: 1781.20466365884636
Exchange-correlation energy: -779.65922922533468
Electronic entropic energy: -0.23335416911480
Fermi energy: 0.08870279940530
Total energy: -4911.58300558725568
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.583005996282736
MD| ***************************************************************************
MD| Step number 192
MD| Time [fs] 384.000000
MD| Conserved quantity [hartree] -0.491123078597E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 376.401452 319.560746
MD| Energy drift per atom [K] 0.184280844205E+03 0.132167493154E+03
MD| Potential energy [hartree] -0.491158300600E+04 -0.491163319181E+04
MD| Kinetic energy [hartree] 0.352220021713E+00 0.377289604329E+00
MD| Temperature [K] 938.583572 1005.388118
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.0 0.02255963 -4911.5785840952 -4.91E+03
2 Broy./Diag. 0.40E+00 6.9 0.07340507 -4911.4806901060 9.79E-02
3 Broy./Diag. 0.40E+00 7.3 0.06906297 -4911.7211865785 -2.40E-01
4 Broy./Diag. 0.40E+00 6.9 0.02906216 -4911.4761628972 2.45E-01
5 Broy./Diag. 0.40E+00 7.3 0.01694899 -4911.6036044808 -1.27E-01
6 Broy./Diag. 0.40E+00 7.0 0.00778539 -4911.5663913862 3.72E-02
7 Broy./Diag. 0.40E+00 7.3 0.00236136 -4911.5769033584 -1.05E-02
8 Broy./Diag. 0.40E+00 7.2 0.00156890 -4911.5823361592 -5.43E-03
9 Broy./Diag. 0.40E+00 7.3 0.00081903 -4911.5815933297 7.43E-04
10 Broy./Diag. 0.40E+00 7.3 0.00049914 -4911.5787666516 2.83E-03
11 Broy./Diag. 0.40E+00 6.9 0.00053643 -4911.5780041623 7.62E-04
12 Broy./Diag. 0.40E+00 6.8 0.00047370 -4911.5805602781 -2.56E-03
13 Broy./Diag. 0.40E+00 7.1 0.00032340 -4911.5792489985 1.31E-03
14 Broy./Diag. 0.40E+00 7.5 0.00012761 -4911.5796075508 -3.59E-04
15 Broy./Diag. 0.40E+00 7.6 0.00015662 -4911.5802796066 -6.72E-04
16 Broy./Diag. 0.40E+00 7.2 0.00012200 -4911.5804271849 -1.48E-04
17 Broy./Diag. 0.40E+00 7.5 0.00014169 -4911.5802401153 1.87E-04
18 Broy./Diag. 0.40E+00 7.5 0.00017270 -4911.5800114450 2.29E-04
19 Broy./Diag. 0.40E+00 6.9 0.00013248 -4911.5809229756 -9.12E-04
20 Broy./Diag. 0.40E+00 7.7 0.00005759 -4911.5807008339 2.22E-04
21 Broy./Diag. 0.40E+00 7.1 0.00005378 -4911.5805597365 1.41E-04
22 Broy./Diag. 0.40E+00 6.9 0.00004742 -4911.5805933270 -3.36E-05
23 Broy./Diag. 0.40E+00 7.1 0.00003461 -4911.5807748288 -1.82E-04
24 Broy./Diag. 0.40E+00 7.3 0.00004911 -4911.5808128052 -3.80E-05
25 Broy./Diag. 0.40E+00 7.1 0.00004125 -4911.5805823167 2.30E-04
26 Broy./Diag. 0.40E+00 7.1 0.00001866 -4911.5807058936 -1.24E-04
27 Broy./Diag. 0.40E+00 7.3 0.00001503 -4911.5807761667 -7.03E-05
28 Broy./Diag. 0.40E+00 7.0 0.00001759 -4911.5807523703 2.38E-05
29 Broy./Diag. 0.40E+00 7.3 0.00001162 -4911.5807138023 3.86E-05
30 Broy./Diag. 0.40E+00 7.1 0.00001785 -4911.5807302725 -1.65E-05
31 Broy./Diag. 0.40E+00 6.9 0.00001653 -4911.5808168832 -8.66E-05
32 Broy./Diag. 0.40E+00 6.9 0.00000947 -4911.5807620683 5.48E-05
33 Broy./Diag. 0.40E+00 7.5 0.00000642 -4911.5807415774 2.05E-05
34 Broy./Diag. 0.40E+00 7.1 0.00000731 -4911.5807750096 -3.34E-05
35 Broy./Diag. 0.40E+00 6.9 0.00000536 -4911.5807925314 -1.75E-05
36 Broy./Diag. 0.40E+00 7.9 0.00000872 -4911.5807864315 6.10E-06
37 Broy./Diag. 0.40E+00 7.1 0.00000812 -4911.5807547164 3.17E-05
38 Broy./Diag. 0.40E+00 7.1 0.00000468 -4911.5807923538 -3.76E-05
39 Broy./Diag. 0.40E+00 6.9 0.00000287 -4911.5807999523 -7.60E-06
40 Broy./Diag. 0.40E+00 7.7 0.00000340 -4911.5807882817 1.17E-05
41 Broy./Diag. 0.40E+00 6.9 0.00000307 -4911.5807832909 4.99E-06
42 Broy./Diag. 0.40E+00 7.2 0.00000367 -4911.5807931424 -9.85E-06
43 Broy./Diag. 0.40E+00 7.0 0.00000396 -4911.5808072370 -1.41E-05
44 Broy./Diag. 0.40E+00 7.3 0.00000256 -4911.5807900182 1.72E-05
45 Broy./Diag. 0.40E+00 7.1 0.00000148 -4911.5807912658 -1.25E-06
46 Broy./Diag. 0.40E+00 7.3 0.00000141 -4911.5808004042 -9.14E-06
47 Broy./Diag. 0.40E+00 7.2 0.00000167 -4911.5808029041 -2.50E-06
48 Broy./Diag. 0.40E+00 7.3 0.00000180 -4911.5807992460 3.66E-06
49 Broy./Diag. 0.40E+00 7.6 0.00000198 -4911.5807950073 4.24E-06
50 Broy./Diag. 0.40E+00 7.1 0.00000124 -4911.5808045750 -9.57E-06
51 Broy./Diag. 0.40E+00 7.1 0.00000090 -4911.5808039515 6.23E-07
*** SCF run converged in 51 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008258972349
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.18508578852561
Hartree energy: 1781.21156107256411
Exchange-correlation energy: -779.65357879469025
Electronic entropic energy: -0.23353208957474
Fermi energy: 0.08863930092749
Total energy: -4911.58080395153138
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.580806646295059
MD| ***************************************************************************
MD| Step number 193
MD| Time [fs] 386.000000
MD| Conserved quantity [hartree] -0.491121761218E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 374.596947 319.845907
MD| Energy drift per atom [K] 0.211648943546E+03 0.132579314140E+03
MD| Potential energy [hartree] -0.491158080665E+04 -0.491163292038E+04
MD| Kinetic energy [hartree] 0.363194468696E+00 0.377216572538E+00
MD| Temperature [K] 967.827894 1005.193505
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.02475477 -4911.5774738173 -4.91E+03
2 Broy./Diag. 0.40E+00 7.0 0.08593693 -4911.4844567218 9.30E-02
3 Broy./Diag. 0.40E+00 7.1 0.08040631 -4911.6856697605 -2.01E-01
4 Broy./Diag. 0.40E+00 7.3 0.02078253 -4911.4917703547 1.94E-01
5 Broy./Diag. 0.40E+00 7.9 0.01529174 -4911.5984469724 -1.07E-01
6 Broy./Diag. 0.40E+00 7.2 0.00932143 -4911.5586699726 3.98E-02
7 Broy./Diag. 0.40E+00 7.0 0.00309750 -4911.5764455882 -1.78E-02
8 Broy./Diag. 0.40E+00 7.3 0.00149412 -4911.5794954735 -3.05E-03
9 Broy./Diag. 0.40E+00 7.1 0.00088054 -4911.5797673242 -2.72E-04
10 Broy./Diag. 0.40E+00 6.9 0.00045966 -4911.5769165937 2.85E-03
11 Broy./Diag. 0.40E+00 7.5 0.00037490 -4911.5771459149 -2.29E-04
12 Broy./Diag. 0.40E+00 7.0 0.00041714 -4911.5787125714 -1.57E-03
13 Broy./Diag. 0.40E+00 7.6 0.00036034 -4911.5773787905 1.33E-03
14 Broy./Diag. 0.40E+00 7.1 0.00016698 -4911.5783809268 -1.00E-03
15 Broy./Diag. 0.40E+00 7.3 0.00011602 -4911.5789749744 -5.94E-04
16 Broy./Diag. 0.40E+00 7.2 0.00013109 -4911.5789232566 5.17E-05
17 Broy./Diag. 0.40E+00 7.0 0.00007371 -4911.5788116132 1.12E-04
18 Broy./Diag. 0.40E+00 7.2 0.00010115 -4911.5792012336 -3.90E-04
19 Broy./Diag. 0.40E+00 6.8 0.00012013 -4911.5797251602 -5.24E-04
20 Broy./Diag. 0.40E+00 6.9 0.00007815 -4911.5793111041 4.14E-04
21 Broy./Diag. 0.40E+00 7.1 0.00002892 -4911.5793985197 -8.74E-05
22 Broy./Diag. 0.40E+00 7.7 0.00003657 -4911.5795442019 -1.46E-04
23 Broy./Diag. 0.40E+00 7.1 0.00002375 -4911.5796012037 -5.70E-05
24 Broy./Diag. 0.40E+00 7.3 0.00002687 -4911.5795112805 8.99E-05
25 Broy./Diag. 0.40E+00 6.9 0.00003489 -4911.5794374505 7.38E-05
26 Broy./Diag. 0.40E+00 7.1 0.00002489 -4911.5796101497 -1.73E-04
27 Broy./Diag. 0.40E+00 7.3 0.00001036 -4911.5795760449 3.41E-05
28 Broy./Diag. 0.40E+00 6.9 0.00001191 -4911.5795383928 3.77E-05
29 Broy./Diag. 0.40E+00 7.7 0.00000963 -4911.5795384431 -5.03E-08
30 Broy./Diag. 0.40E+00 7.3 0.00000755 -4911.5795782101 -3.98E-05
31 Broy./Diag. 0.40E+00 7.3 0.00001247 -4911.5795913275 -1.31E-05
32 Broy./Diag. 0.40E+00 7.0 0.00001105 -4911.5795338482 5.75E-05
33 Broy./Diag. 0.40E+00 6.9 0.00000490 -4911.5795623728 -2.85E-05
34 Broy./Diag. 0.40E+00 6.9 0.00000455 -4911.5795818833 -1.95E-05
35 Broy./Diag. 0.40E+00 7.7 0.00000470 -4911.5795813602 5.23E-07
36 Broy./Diag. 0.40E+00 6.7 0.00000333 -4911.5795676064 1.38E-05
37 Broy./Diag. 0.40E+00 7.5 0.00000506 -4911.5795681775 -5.71E-07
38 Broy./Diag. 0.40E+00 6.9 0.00000482 -4911.5795938992 -2.57E-05
39 Broy./Diag. 0.40E+00 7.5 0.00000253 -4911.5795811313 1.28E-05
40 Broy./Diag. 0.40E+00 6.9 0.00000194 -4911.5795761110 5.02E-06
41 Broy./Diag. 0.40E+00 7.5 0.00000226 -4911.5795804201 -4.31E-06
42 Broy./Diag. 0.40E+00 7.1 0.00000160 -4911.5795889493 -8.53E-06
43 Broy./Diag. 0.40E+00 7.1 0.00000265 -4911.5795888096 1.40E-07
44 Broy./Diag. 0.40E+00 6.9 0.00000261 -4911.5795783869 1.04E-05
45 Broy./Diag. 0.40E+00 6.9 0.00000142 -4911.5795879541 -9.57E-06
46 Broy./Diag. 0.40E+00 7.4 0.00000081 -4911.5795906659 -2.71E-06
*** SCF run converged in 46 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000019
Total charge density g-space grids: -0.0000000019
Overlap energy of the core charge distribution: 0.00008254554471
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.16605603205744
Hartree energy: 1781.22383205711458
Exchange-correlation energy: -779.64545664171533
Electronic entropic energy: -0.23368215371452
Fermi energy: 0.08857100884742
Total energy: -4911.57959066592230
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.579594108627134
MD| ***************************************************************************
MD| Step number 194
MD| Time [fs] 388.000000
MD| Conserved quantity [hartree] -0.491122183743E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 338.716244 319.943177
MD| Energy drift per atom [K] 0.202871137655E+03 0.132941643128E+03
MD| Potential energy [hartree] -0.491157959411E+04 -0.491163264550E+04
MD| Kinetic energy [hartree] 0.357756682091E+00 0.377116263825E+00
MD| Temperature [K] 953.337471 1004.926206
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 930
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.02156923 -4911.5773293074 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.07725725 -4911.4882863278 8.90E-02
3 Broy./Diag. 0.40E+00 7.5 0.07443707 -4911.6600917322 -1.72E-01
4 Broy./Diag. 0.40E+00 7.5 0.02100157 -4911.5024949909 1.58E-01
5 Broy./Diag. 0.40E+00 9.1 0.01371503 -4911.5908431318 -8.83E-02
6 Broy./Diag. 0.40E+00 6.8 0.00922969 -4911.5571940264 3.36E-02
7 Broy./Diag. 0.40E+00 9.3 0.00309725 -4911.5775909906 -2.04E-02
8 Broy./Diag. 0.40E+00 10.8 0.00138692 -4911.5777125650 -1.22E-04
9 Broy./Diag. 0.40E+00 8.0 0.00075836 -4911.5783449067 -6.32E-04
10 Broy./Diag. 0.40E+00 12.0 0.00040262 -4911.5764685479 1.88E-03
11 Broy./Diag. 0.40E+00 7.6 0.00034601 -4911.5770087717 -5.40E-04
12 Broy./Diag. 0.40E+00 7.1 0.00036584 -4911.5779021749 -8.93E-04
13 Broy./Diag. 0.40E+00 7.0 0.00036317 -4911.5768535332 1.05E-03
14 Broy./Diag. 0.40E+00 7.6 0.00019567 -4911.5781250876 -1.27E-03
15 Broy./Diag. 0.40E+00 7.5 0.00010378 -4911.5785881820 -4.63E-04
16 Broy./Diag. 0.40E+00 7.1 0.00012448 -4911.5784793092 1.09E-04
17 Broy./Diag. 0.40E+00 7.1 0.00007612 -4911.5784525276 2.68E-05
18 Broy./Diag. 0.40E+00 6.9 0.00008912 -4911.5789311456 -4.79E-04
19 Broy./Diag. 0.40E+00 6.8 0.00011803 -4911.5793256221 -3.94E-04
20 Broy./Diag. 0.40E+00 7.3 0.00008508 -4911.5789225595 4.03E-04
21 Broy./Diag. 0.40E+00 7.1 0.00003371 -4911.5790855278 -1.63E-04
22 Broy./Diag. 0.40E+00 7.3 0.00003396 -4911.5792359441 -1.50E-04
23 Broy./Diag. 0.40E+00 7.3 0.00002440 -4911.5792629658 -2.70E-05
24 Broy./Diag. 0.40E+00 6.8 0.00002278 -4911.5791600733 1.03E-04
25 Broy./Diag. 0.40E+00 7.4 0.00003291 -4911.5791252045 3.49E-05
26 Broy./Diag. 0.40E+00 7.0 0.00002624 -4911.5792917945 -1.67E-04
27 Broy./Diag. 0.40E+00 7.1 0.00001213 -4911.5792374487 5.43E-05
28 Broy./Diag. 0.40E+00 7.9 0.00001093 -4911.5792010879 3.64E-05
29 Broy./Diag. 0.40E+00 7.2 0.00000990 -4911.5792154464 -1.44E-05
30 Broy./Diag. 0.40E+00 9.2 0.00000651 -4911.5792572551 -4.18E-05
31 Broy./Diag. 0.40E+00 9.3 0.00001251 -4911.5792591768 -1.92E-06
32 Broy./Diag. 0.40E+00 7.6 0.00001200 -4911.5792009687 5.82E-05
33 Broy./Diag. 0.40E+00 10.2 0.00000570 -4911.5792391949 -3.82E-05
34 Broy./Diag. 0.40E+00 8.3 0.00000433 -4911.5792567652 -1.76E-05
35 Broy./Diag. 0.40E+00 7.3 0.00000497 -4911.5792518539 4.91E-06
36 Broy./Diag. 0.40E+00 7.9 0.00000330 -4911.5792383478 1.35E-05
37 Broy./Diag. 0.40E+00 7.1 0.00000512 -4911.5792433822 -5.03E-06
38 Broy./Diag. 0.40E+00 7.2 0.00000544 -4911.5792691244 -2.57E-05
39 Broy./Diag. 0.40E+00 8.2 0.00000301 -4911.5792528691 1.63E-05
40 Broy./Diag. 0.40E+00 7.3 0.00000183 -4911.5792493131 3.56E-06
41 Broy./Diag. 0.40E+00 7.2 0.00000238 -4911.5792547035 -5.39E-06
42 Broy./Diag. 0.40E+00 7.3 0.00000162 -4911.5792628087 -8.11E-06
43 Broy./Diag. 0.40E+00 7.1 0.00000270 -4911.5792615158 1.29E-06
44 Broy./Diag. 0.40E+00 6.9 0.00000298 -4911.5792516272 9.89E-06
45 Broy./Diag. 0.40E+00 7.3 0.00000173 -4911.5792625862 -1.10E-05
46 Broy./Diag. 0.40E+00 7.5 0.00000103 -4911.5792641368 -1.55E-06
47 Broy./Diag. 0.40E+00 7.4 0.00000126 -4911.5792632820 8.55E-07
48 Broy./Diag. 0.40E+00 7.1 0.00000084 -4911.5792607446 2.54E-06
*** SCF run converged in 48 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999974 -0.0000000026
Total charge density on r-space grids: -0.0000000019
Total charge density g-space grids: -0.0000000019
Overlap energy of the core charge distribution: 0.00008249841185
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.14187033519920
Hartree energy: 1781.23919933229536
Exchange-correlation energy: -779.63620341979367
Electronic entropic energy: -0.23378698227322
Fermi energy: 0.08850516192831
Total energy: -4911.57926074460556
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.579268889058767
MD| ***************************************************************************
MD| Step number 195
MD| Time [fs] 390.000000
MD| Conserved quantity [hartree] -0.491123511074E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 377.748377 320.239614
MD| Energy drift per atom [K] 0.175296289248E+03 0.133158846441E+03
MD| Potential energy [hartree] -0.491157926889E+04 -0.491163237178E+04
MD| Kinetic energy [hartree] 0.344158145662E+00 0.376947247834E+00
MD| Temperature [K] 917.100568 1004.475818
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 930
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.7 0.01978016 -4911.5775364947 -4.91E+03
2 Broy./Diag. 0.40E+00 7.2 0.07087679 -4911.5068619083 7.07E-02
3 Broy./Diag. 0.40E+00 7.1 0.06798108 -4911.6213619322 -1.15E-01
4 Broy./Diag. 0.40E+00 6.8 0.01955900 -4911.5142613266 1.07E-01
5 Broy./Diag. 0.40E+00 7.1 0.01372463 -4911.5965527421 -8.23E-02
6 Broy./Diag. 0.40E+00 7.9 0.00877052 -4911.5545911747 4.20E-02
7 Broy./Diag. 0.40E+00 7.2 0.00310310 -4911.5751766529 -2.06E-02
8 Broy./Diag. 0.40E+00 6.8 0.00127007 -4911.5791850195 -4.01E-03
9 Broy./Diag. 0.40E+00 7.3 0.00071822 -4911.5783499126 8.35E-04
10 Broy./Diag. 0.40E+00 6.7 0.00048207 -4911.5760515854 2.30E-03
11 Broy./Diag. 0.40E+00 6.8 0.00036564 -4911.5763698771 -3.18E-04
12 Broy./Diag. 0.40E+00 7.2 0.00043886 -4911.5778671753 -1.50E-03
13 Broy./Diag. 0.40E+00 7.5 0.00039936 -4911.5766273682 1.24E-03
14 Broy./Diag. 0.40E+00 7.3 0.00018659 -4911.5778932120 -1.27E-03
15 Broy./Diag. 0.40E+00 7.1 0.00012800 -4911.5785638866 -6.71E-04
16 Broy./Diag. 0.40E+00 6.9 0.00012574 -4911.5785429581 2.09E-05
17 Broy./Diag. 0.40E+00 7.1 0.00009107 -4911.5785024870 4.05E-05
18 Broy./Diag. 0.40E+00 7.3 0.00011804 -4911.5788523917 -3.50E-04
19 Broy./Diag. 0.40E+00 6.8 0.00013980 -4911.5794432460 -5.91E-04
20 Broy./Diag. 0.40E+00 7.3 0.00008722 -4911.5790400153 4.03E-04
21 Broy./Diag. 0.40E+00 7.1 0.00004199 -4911.5791747525 -1.35E-04
22 Broy./Diag. 0.40E+00 7.1 0.00003831 -4911.5793042550 -1.30E-04
23 Broy./Diag. 0.40E+00 7.5 0.00002727 -4911.5793798742 -7.56E-05
24 Broy./Diag. 0.40E+00 7.5 0.00003120 -4911.5793141882 6.57E-05
25 Broy./Diag. 0.40E+00 7.2 0.00003849 -4911.5791997869 1.14E-04
26 Broy./Diag. 0.40E+00 7.5 0.00002614 -4911.5793737873 -1.74E-04
27 Broy./Diag. 0.40E+00 7.3 0.00001632 -4911.5793523230 2.15E-05
28 Broy./Diag. 0.40E+00 7.5 0.00001189 -4911.5793201718 3.22E-05
29 Broy./Diag. 0.40E+00 7.7 0.00001133 -4911.5793180777 2.09E-06
30 Broy./Diag. 0.40E+00 7.1 0.00001000 -4911.5793473463 -2.93E-05
31 Broy./Diag. 0.40E+00 6.9 0.00001522 -4911.5793818246 -3.45E-05
32 Broy./Diag. 0.40E+00 6.9 0.00001285 -4911.5793195962 6.22E-05
33 Broy./Diag. 0.40E+00 7.3 0.00000820 -4911.5793410942 -2.15E-05
34 Broy./Diag. 0.40E+00 6.9 0.00000510 -4911.5793595028 -1.84E-05
35 Broy./Diag. 0.40E+00 6.9 0.00000609 -4911.5793639077 -4.40E-06
36 Broy./Diag. 0.40E+00 7.1 0.00000461 -4911.5793566237 7.28E-06
37 Broy./Diag. 0.40E+00 7.1 0.00000684 -4911.5793475868 9.04E-06
38 Broy./Diag. 0.40E+00 7.3 0.00000611 -4911.5793764703 -2.89E-05
39 Broy./Diag. 0.40E+00 7.2 0.00000434 -4911.5793669214 9.55E-06
40 Broy./Diag. 0.40E+00 7.2 0.00000224 -4911.5793640635 2.86E-06
41 Broy./Diag. 0.40E+00 6.5 0.00000289 -4911.5793656015 -1.54E-06
42 Broy./Diag. 0.40E+00 7.3 0.00000213 -4911.5793711965 -5.60E-06
43 Broy./Diag. 0.40E+00 6.8 0.00000370 -4911.5793764690 -5.27E-06
44 Broy./Diag. 0.40E+00 7.1 0.00000350 -4911.5793645751 1.19E-05
45 Broy./Diag. 0.40E+00 7.2 0.00000245 -4911.5793745042 -9.93E-06
46 Broy./Diag. 0.40E+00 7.1 0.00000124 -4911.5793754863 -9.82E-07
47 Broy./Diag. 0.40E+00 7.1 0.00000163 -4911.5793761803 -6.94E-07
48 Broy./Diag. 0.40E+00 7.2 0.00000106 -4911.5793753740 8.06E-07
49 Broy./Diag. 0.40E+00 6.7 0.00000173 -4911.5793745896 7.84E-07
50 Broy./Diag. 0.40E+00 7.3 0.00000168 -4911.5793807087 -6.12E-06
51 Broy./Diag. 0.40E+00 6.9 0.00000128 -4911.5793767712 3.94E-06
52 Broy./Diag. 0.40E+00 7.3 0.00000081 -4911.5793776198 -8.49E-07
*** SCF run converged in 52 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000019
Total charge density g-space grids: -0.0000000019
Overlap energy of the core charge distribution: 0.00008245516100
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.11586394225287
Hartree energy: 1781.25577394684387
Exchange-correlation energy: -779.62677339965626
Electronic entropic energy: -0.23390205187419
Fermi energy: 0.08843974779495
Total energy: -4911.57937761981339
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.579383568736375
MD| ***************************************************************************
MD| Step number 196
MD| Time [fs] 392.000000
MD| Conserved quantity [hartree] -0.491123037212E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 380.435327 320.546735
MD| Energy drift per atom [K] 0.185140604954E+03 0.133424059495E+03
MD| Potential energy [hartree] -0.491157938357E+04 -0.491163210143E+04
MD| Kinetic energy [hartree] 0.349011445103E+00 0.376804718228E+00
MD| Temperature [K] 930.033470 1004.096010
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 930
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.01982240 -4911.5780921740 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.05448810 -4911.5206849428 5.74E-02
3 Broy./Diag. 0.40E+00 7.0 0.05423335 -4911.5701774875 -4.95E-02
4 Broy./Diag. 0.40E+00 6.9 0.01963167 -4911.5295335052 4.06E-02
5 Broy./Diag. 0.40E+00 7.8 0.01330593 -4911.5967192515 -6.72E-02
6 Broy./Diag. 0.40E+00 7.0 0.00846598 -4911.5541738906 4.25E-02
7 Broy./Diag. 0.40E+00 7.9 0.00356713 -4911.5759412078 -2.18E-02
8 Broy./Diag. 0.40E+00 7.5 0.00146037 -4911.5778065344 -1.87E-03
9 Broy./Diag. 0.40E+00 7.5 0.00080863 -4911.5788776231 -1.07E-03
10 Broy./Diag. 0.40E+00 7.3 0.00055242 -4911.5758140728 3.06E-03
11 Broy./Diag. 0.40E+00 8.4 0.00057922 -4911.5760428840 -2.29E-04
12 Broy./Diag. 0.40E+00 6.9 0.00053227 -4911.5783115410 -2.27E-03
13 Broy./Diag. 0.40E+00 7.1 0.00044284 -4911.5767045976 1.61E-03
14 Broy./Diag. 0.40E+00 6.9 0.00022489 -4911.5780242271 -1.32E-03
15 Broy./Diag. 0.40E+00 7.3 0.00019339 -4911.5784382247 -4.14E-04
16 Broy./Diag. 0.40E+00 7.1 0.00016297 -4911.5791407347 -7.03E-04
17 Broy./Diag. 0.40E+00 6.9 0.00020205 -4911.5788959250 2.45E-04
18 Broy./Diag. 0.40E+00 6.9 0.00023252 -4911.5785567350 3.39E-04
19 Broy./Diag. 0.40E+00 7.1 0.00018071 -4911.5798487912 -1.29E-03
20 Broy./Diag. 0.40E+00 7.4 0.00010242 -4911.5794327194 4.16E-04
21 Broy./Diag. 0.40E+00 6.9 0.00006831 -4911.5795481669 -1.15E-04
22 Broy./Diag. 0.40E+00 7.5 0.00005939 -4911.5794745169 7.37E-05
23 Broy./Diag. 0.40E+00 7.3 0.00004064 -4911.5797094181 -2.35E-04
24 Broy./Diag. 0.40E+00 7.2 0.00006292 -4911.5798104245 -1.01E-04
25 Broy./Diag. 0.40E+00 7.9 0.00005930 -4911.5795323262 2.78E-04
26 Broy./Diag. 0.40E+00 6.6 0.00003220 -4911.5797088550 -1.77E-04
27 Broy./Diag. 0.40E+00 6.9 0.00002266 -4911.5797651985 -5.63E-05
28 Broy./Diag. 0.40E+00 7.5 0.00003039 -4911.5797920935 -2.69E-05
29 Broy./Diag. 0.40E+00 7.0 0.00001625 -4911.5797383311 5.38E-05
30 Broy./Diag. 0.40E+00 7.3 0.00002878 -4911.5797516204 -1.33E-05
31 Broy./Diag. 0.40E+00 7.1 0.00002732 -4911.5798750962 -1.23E-04
32 Broy./Diag. 0.40E+00 7.2 0.00001580 -4911.5798154804 5.96E-05
33 Broy./Diag. 0.40E+00 7.1 0.00000805 -4911.5798118186 3.66E-06
34 Broy./Diag. 0.40E+00 6.8 0.00001131 -4911.5798242379 -1.24E-05
35 Broy./Diag. 0.40E+00 7.1 0.00000744 -4911.5798524786 -2.82E-05
36 Broy./Diag. 0.40E+00 7.7 0.00001446 -4911.5798585246 -6.05E-06
37 Broy./Diag. 0.40E+00 7.5 0.00001514 -4911.5798167736 4.18E-05
38 Broy./Diag. 0.40E+00 7.3 0.00001010 -4911.5798736478 -5.69E-05
39 Broy./Diag. 0.40E+00 7.2 0.00000687 -4911.5798681243 5.52E-06
40 Broy./Diag. 0.40E+00 7.1 0.00000683 -4911.5798777556 -9.63E-06
41 Broy./Diag. 0.40E+00 7.1 0.00000459 -4911.5798691680 8.59E-06
42 Broy./Diag. 0.40E+00 7.1 0.00000567 -4911.5798717010 -2.53E-06
43 Broy./Diag. 0.40E+00 7.5 0.00000601 -4911.5798932266 -2.15E-05
44 Broy./Diag. 0.40E+00 7.0 0.00000450 -4911.5798765568 1.67E-05
45 Broy./Diag. 0.40E+00 7.0 0.00000358 -4911.5798838334 -7.28E-06
46 Broy./Diag. 0.40E+00 7.3 0.00000296 -4911.5798872446 -3.41E-06
47 Broy./Diag. 0.40E+00 7.3 0.00000262 -4911.5798927491 -5.50E-06
48 Broy./Diag. 0.40E+00 7.1 0.00000329 -4911.5798933626 -6.13E-07
49 Broy./Diag. 0.40E+00 6.8 0.00000364 -4911.5798872085 6.15E-06
50 Broy./Diag. 0.40E+00 7.2 0.00000242 -4911.5798990665 -1.19E-05
51 Broy./Diag. 0.40E+00 7.1 0.00000200 -4911.5798968205 2.25E-06
52 Broy./Diag. 0.40E+00 7.1 0.00000139 -4911.5798967811 3.94E-08
53 Broy./Diag. 0.40E+00 6.7 0.00000121 -4911.5798972704 -4.89E-07
54 Broy./Diag. 0.40E+00 7.3 0.00000143 -4911.5798993091 -2.04E-06
55 Broy./Diag. 0.40E+00 7.1 0.00000195 -4911.5799026673 -3.36E-06
56 Broy./Diag. 0.40E+00 7.3 0.00000142 -4911.5798971519 5.52E-06
57 Broy./Diag. 0.40E+00 6.9 0.00000122 -4911.5799020825 -4.93E-06
58 Broy./Diag. 0.40E+00 6.8 0.00000083 -4911.5799023659 -2.83E-07
*** SCF run converged in 58 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008240375025
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.08657006867452
Hartree energy: 1781.27400003752109
Exchange-correlation energy: -779.61608076484242
Electronic entropic energy: -0.23405160653603
Fermi energy: 0.08837351579023
Total energy: -4911.57990236591741
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.579907236192412
MD| ***************************************************************************
MD| Step number 197
MD| Time [fs] 394.000000
MD| Conserved quantity [hartree] -0.491124613322E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 426.493816 321.084538
MD| Energy drift per atom [K] 0.152397483616E+03 0.133520371292E+03
MD| Potential energy [hartree] -0.491157990724E+04 -0.491163183648E+04
MD| Kinetic energy [hartree] 0.333774016865E+00 0.376586288272E+00
MD| Temperature [K] 889.429305 1003.513946
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.0 0.01584890 -4911.5793356816 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.04147751 -4911.5227489735 5.66E-02
3 Broy./Diag. 0.40E+00 7.2 0.04128864 -4911.5719915286 -4.92E-02
4 Broy./Diag. 0.40E+00 7.3 0.02325792 -4911.5328550989 3.91E-02
5 Broy./Diag. 0.40E+00 7.1 0.01329448 -4911.5963946852 -6.35E-02
6 Broy./Diag. 0.40E+00 7.1 0.00780197 -4911.5570071134 3.94E-02
7 Broy./Diag. 0.40E+00 7.0 0.00324803 -4911.5789224503 -2.19E-02
8 Broy./Diag. 0.40E+00 7.3 0.00136262 -4911.5778998663 1.02E-03
9 Broy./Diag. 0.40E+00 7.3 0.00071857 -4911.5792565827 -1.36E-03
10 Broy./Diag. 0.40E+00 7.1 0.00059607 -4911.5773445375 1.91E-03
11 Broy./Diag. 0.40E+00 6.9 0.00064883 -4911.5774790917 -1.35E-04
12 Broy./Diag. 0.40E+00 7.4 0.00051505 -4911.5795046466 -2.03E-03
13 Broy./Diag. 0.40E+00 7.1 0.00039353 -4911.5779198574 1.58E-03
14 Broy./Diag. 0.40E+00 6.8 0.00020469 -4911.5792205131 -1.30E-03
15 Broy./Diag. 0.40E+00 7.5 0.00018611 -4911.5794741204 -2.54E-04
16 Broy./Diag. 0.40E+00 7.1 0.00016735 -4911.5801992318 -7.25E-04
17 Broy./Diag. 0.40E+00 7.6 0.00026153 -4911.5800501367 1.49E-04
18 Broy./Diag. 0.40E+00 7.0 0.00026740 -4911.5795665093 4.84E-04
19 Broy./Diag. 0.40E+00 7.3 0.00017804 -4911.5808901989 -1.32E-03
20 Broy./Diag. 0.40E+00 7.1 0.00009531 -4911.5804671125 4.23E-04
21 Broy./Diag. 0.40E+00 7.0 0.00007529 -4911.5805833048 -1.16E-04
22 Broy./Diag. 0.40E+00 7.3 0.00005538 -4911.5805168911 6.64E-05
23 Broy./Diag. 0.40E+00 7.3 0.00006070 -4911.5807030236 -1.86E-04
24 Broy./Diag. 0.40E+00 7.1 0.00007282 -4911.5808655278 -1.63E-04
25 Broy./Diag. 0.40E+00 7.1 0.00006317 -4911.5806110638 2.54E-04
26 Broy./Diag. 0.40E+00 6.5 0.00003953 -4911.5807760930 -1.65E-04
27 Broy./Diag. 0.40E+00 7.0 0.00003182 -4911.5808384966 -6.24E-05
28 Broy./Diag. 0.40E+00 7.7 0.00003555 -4911.5808812605 -4.28E-05
29 Broy./Diag. 0.40E+00 7.3 0.00003248 -4911.5808502339 3.10E-05
30 Broy./Diag. 0.40E+00 7.1 0.00004243 -4911.5808301345 2.01E-05
31 Broy./Diag. 0.40E+00 7.3 0.00003303 -4911.5809789748 -1.49E-04
32 Broy./Diag. 0.40E+00 7.1 0.00001997 -4911.5809197842 5.92E-05
33 Broy./Diag. 0.40E+00 7.2 0.00001080 -4911.5809320257 -1.22E-05
34 Broy./Diag. 0.40E+00 7.1 0.00001214 -4911.5809352730 -3.25E-06
35 Broy./Diag. 0.40E+00 6.8 0.00001035 -4911.5809599045 -2.46E-05
36 Broy./Diag. 0.40E+00 7.9 0.00001965 -4911.5809822127 -2.23E-05
37 Broy./Diag. 0.40E+00 7.3 0.00001818 -4911.5809303689 5.18E-05
38 Broy./Diag. 0.40E+00 7.1 0.00001272 -4911.5809973855 -6.70E-05
39 Broy./Diag. 0.40E+00 7.1 0.00000667 -4911.5809839579 1.34E-05
40 Broy./Diag. 0.40E+00 7.3 0.00000842 -4911.5810013389 -1.74E-05
41 Broy./Diag. 0.40E+00 7.5 0.00000587 -4911.5809968266 4.51E-06
42 Broy./Diag. 0.40E+00 7.4 0.00000856 -4911.5809944515 2.38E-06
43 Broy./Diag. 0.40E+00 7.3 0.00000725 -4911.5810216751 -2.72E-05
44 Broy./Diag. 0.40E+00 7.9 0.00000507 -4911.5810043511 1.73E-05
45 Broy./Diag. 0.40E+00 7.4 0.00000329 -4911.5810134458 -9.09E-06
46 Broy./Diag. 0.40E+00 7.5 0.00000365 -4911.5810178601 -4.41E-06
47 Broy./Diag. 0.40E+00 7.3 0.00000303 -4911.5810217835 -3.92E-06
48 Broy./Diag. 0.40E+00 7.3 0.00000518 -4911.5810254829 -3.70E-06
49 Broy./Diag. 0.40E+00 7.1 0.00000486 -4911.5810173413 8.14E-06
50 Broy./Diag. 0.40E+00 7.1 0.00000288 -4911.5810328092 -1.55E-05
51 Broy./Diag. 0.40E+00 7.1 0.00000213 -4911.5810290079 3.80E-06
52 Broy./Diag. 0.40E+00 6.9 0.00000170 -4911.5810295297 -5.22E-07
53 Broy./Diag. 0.40E+00 7.5 0.00000133 -4911.5810311263 -1.60E-06
54 Broy./Diag. 0.40E+00 7.1 0.00000199 -4911.5810320687 -9.42E-07
55 Broy./Diag. 0.40E+00 7.1 0.00000232 -4911.5810367326 -4.66E-06
56 Broy./Diag. 0.40E+00 6.9 0.00000159 -4911.5810300172 6.72E-06
57 Broy./Diag. 0.40E+00 6.9 0.00000136 -4911.5810362844 -6.27E-06
58 Broy./Diag. 0.40E+00 7.3 0.00000110 -4911.5810368609 -5.76E-07
59 Broy./Diag. 0.40E+00 7.2 0.00000092 -4911.5810372518 -3.91E-07
*** SCF run converged in 59 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008234046500
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.05624561999366
Hartree energy: 1781.29248955557227
Exchange-correlation energy: -779.60528824674975
Electronic entropic energy: -0.23414400625732
Fermi energy: 0.08831697046749
Total energy: -4911.58103725177352
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.581043366797530
MD| ***************************************************************************
MD| Step number 198
MD| Time [fs] 396.000000
MD| Conserved quantity [hartree] -0.491125320539E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 433.084742 321.650195
MD| Energy drift per atom [K] 0.137705290052E+03 0.133541507246E+03
MD| Potential energy [hartree] -0.491158104337E+04 -0.491163157995E+04
MD| Kinetic energy [hartree] 0.327837972941E+00 0.376340084659E+00
MD| Temperature [K] 873.611143 1002.857871
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.01735871 -4911.5816116013 -4.91E+03
2 Broy./Diag. 0.40E+00 7.5 0.03798707 -4911.5348232570 4.68E-02
3 Broy./Diag. 0.40E+00 7.2 0.04093246 -4911.5833859097 -4.86E-02
4 Broy./Diag. 0.40E+00 7.3 0.02349795 -4911.5307420793 5.26E-02
5 Broy./Diag. 0.40E+00 7.1 0.01222086 -4911.5972233919 -6.65E-02
6 Broy./Diag. 0.40E+00 7.3 0.00737544 -4911.5611731768 3.61E-02
7 Broy./Diag. 0.40E+00 7.1 0.00278191 -4911.5800193129 -1.88E-02
8 Broy./Diag. 0.40E+00 7.5 0.00133429 -4911.5822411733 -2.22E-03
9 Broy./Diag. 0.40E+00 7.3 0.00066954 -4911.5823809168 -1.40E-04
10 Broy./Diag. 0.40E+00 7.3 0.00048356 -4911.5798096222 2.57E-03
11 Broy./Diag. 0.40E+00 7.1 0.00056499 -4911.5801315287 -3.22E-04
12 Broy./Diag. 0.40E+00 7.5 0.00047049 -4911.5821583129 -2.03E-03
13 Broy./Diag. 0.40E+00 7.1 0.00034133 -4911.5809037380 1.25E-03
14 Broy./Diag. 0.40E+00 7.1 0.00017710 -4911.5817542207 -8.50E-04
15 Broy./Diag. 0.40E+00 7.5 0.00017109 -4911.5819981513 -2.44E-04
16 Broy./Diag. 0.40E+00 7.2 0.00015125 -4911.5826213281 -6.23E-04
17 Broy./Diag. 0.40E+00 7.1 0.00022031 -4911.5824581756 1.63E-04
18 Broy./Diag. 0.40E+00 7.2 0.00024421 -4911.5820663932 3.92E-04
19 Broy./Diag. 0.40E+00 7.1 0.00015991 -4911.5831623710 -1.10E-03
20 Broy./Diag. 0.40E+00 6.9 0.00009671 -4911.5828668080 2.96E-04
21 Broy./Diag. 0.40E+00 7.3 0.00006967 -4911.5829569396 -9.01E-05
22 Broy./Diag. 0.40E+00 7.1 0.00005397 -4911.5828560656 1.01E-04
23 Broy./Diag. 0.40E+00 7.1 0.00005298 -4911.5830198284 -1.64E-04
24 Broy./Diag. 0.40E+00 7.0 0.00006893 -4911.5831708780 -1.51E-04
25 Broy./Diag. 0.40E+00 7.4 0.00005986 -4911.5829405247 2.30E-04
26 Broy./Diag. 0.40E+00 7.1 0.00004044 -4911.5830732166 -1.33E-04
27 Broy./Diag. 0.40E+00 7.3 0.00002952 -4911.5831376695 -6.45E-05
28 Broy./Diag. 0.40E+00 7.3 0.00003400 -4911.5831791378 -4.15E-05
29 Broy./Diag. 0.40E+00 7.1 0.00002712 -4911.5831507102 2.84E-05
30 Broy./Diag. 0.40E+00 8.3 0.00003746 -4911.5831210068 2.97E-05
31 Broy./Diag. 0.40E+00 7.4 0.00002863 -4911.5832510648 -1.30E-04
32 Broy./Diag. 0.40E+00 9.5 0.00001878 -4911.5832045500 4.65E-05
33 Broy./Diag. 0.40E+00 11.4 0.00000955 -4911.5832065777 -2.03E-06
34 Broy./Diag. 0.40E+00 9.9 0.00001211 -4911.5832132797 -6.70E-06
35 Broy./Diag. 0.40E+00 11.4 0.00000965 -4911.5832355576 -2.23E-05
36 Broy./Diag. 0.40E+00 8.2 0.00001863 -4911.5832564505 -2.09E-05
37 Broy./Diag. 0.40E+00 6.8 0.00001711 -4911.5832084330 4.80E-05
38 Broy./Diag. 0.40E+00 7.9 0.00001266 -4911.5832666614 -5.82E-05
39 Broy./Diag. 0.40E+00 7.3 0.00000678 -4911.5832593479 7.31E-06
40 Broy./Diag. 0.40E+00 7.3 0.00000807 -4911.5832703247 -1.10E-05
41 Broy./Diag. 0.40E+00 7.1 0.00000501 -4911.5832654697 4.86E-06
42 Broy./Diag. 0.40E+00 7.1 0.00000800 -4911.5832639451 1.52E-06
43 Broy./Diag. 0.40E+00 7.7 0.00000675 -4911.5832894444 -2.55E-05
44 Broy./Diag. 0.40E+00 7.3 0.00000525 -4911.5832732656 1.62E-05
45 Broy./Diag. 0.40E+00 6.9 0.00000392 -4911.5832792052 -5.94E-06
46 Broy./Diag. 0.40E+00 6.8 0.00000373 -4911.5832857234 -6.52E-06
47 Broy./Diag. 0.40E+00 7.3 0.00000291 -4911.5832890960 -3.37E-06
48 Broy./Diag. 0.40E+00 7.1 0.00000487 -4911.5832919731 -2.88E-06
49 Broy./Diag. 0.40E+00 7.3 0.00000448 -4911.5832826372 9.34E-06
50 Broy./Diag. 0.40E+00 7.2 0.00000246 -4911.5832973280 -1.47E-05
51 Broy./Diag. 0.40E+00 7.1 0.00000222 -4911.5832955795 1.75E-06
52 Broy./Diag. 0.40E+00 6.9 0.00000167 -4911.5832941875 1.39E-06
53 Broy./Diag. 0.40E+00 8.0 0.00000135 -4911.5832956370 -1.45E-06
54 Broy./Diag. 0.40E+00 7.1 0.00000202 -4911.5832971788 -1.54E-06
55 Broy./Diag. 0.40E+00 8.0 0.00000236 -4911.5833022161 -5.04E-06
56 Broy./Diag. 0.40E+00 9.0 0.00000152 -4911.5832949961 7.22E-06
57 Broy./Diag. 0.40E+00 7.4 0.00000151 -4911.5833000764 -5.08E-06
58 Broy./Diag. 0.40E+00 10.1 0.00000105 -4911.5833019304 -1.85E-06
59 Broy./Diag. 0.40E+00 8.7 0.00000090 -4911.5833020945 -1.64E-07
*** SCF run converged in 59 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008226235915
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.02569966223609
Hartree energy: 1781.31071699173094
Exchange-correlation energy: -779.59522295381430
Electronic entropic energy: -0.23415554045870
Fermi energy: 0.08827270637750
Total energy: -4911.58330209452652
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.583307317796425
MD| ***************************************************************************
MD| Step number 199
MD| Time [fs] 398.000000
MD| Conserved quantity [hartree] -0.491123518410E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 457.970323 322.335221
MD| Energy drift per atom [K] 0.175143895745E+03 0.133750564474E+03
MD| Potential energy [hartree] -0.491158330732E+04 -0.491163133738E+04
MD| Kinetic energy [hartree] 0.348123218883E+00 0.376198291364E+00
MD| Temperature [K] 927.666556 1002.480025
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.01707332 -4911.5846681177 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.02634313 -4911.5397867781 4.49E-02
3 Broy./Diag. 0.40E+00 7.3 0.02978458 -4911.5896818427 -4.99E-02
4 Broy./Diag. 0.40E+00 7.5 0.01800357 -4911.5422983722 4.74E-02
5 Broy./Diag. 0.40E+00 7.2 0.01039051 -4911.5956273610 -5.33E-02
6 Broy./Diag. 0.40E+00 7.2 0.00705585 -4911.5665130684 2.91E-02
7 Broy./Diag. 0.40E+00 7.5 0.00310687 -4911.5867264166 -2.02E-02
8 Broy./Diag. 0.40E+00 7.3 0.00146544 -4911.5841775367 2.55E-03
9 Broy./Diag. 0.40E+00 7.0 0.00054841 -4911.5844569278 -2.79E-04
10 Broy./Diag. 0.40E+00 7.5 0.00040534 -4911.5844009106 5.60E-05
11 Broy./Diag. 0.40E+00 7.2 0.00045665 -4911.5842550178 1.46E-04
12 Broy./Diag. 0.40E+00 7.0 0.00042504 -4911.5852734946 -1.02E-03
13 Broy./Diag. 0.40E+00 7.1 0.00032350 -4911.5840194219 1.25E-03
14 Broy./Diag. 0.40E+00 7.2 0.00018751 -4911.5851409101 -1.12E-03
15 Broy./Diag. 0.40E+00 7.0 0.00013419 -4911.5853324618 -1.92E-04
16 Broy./Diag. 0.40E+00 6.9 0.00013093 -4911.5855676393 -2.35E-04
17 Broy./Diag. 0.40E+00 7.5 0.00017045 -4911.5855592808 8.36E-06
18 Broy./Diag. 0.40E+00 7.1 0.00021535 -4911.5853848706 1.74E-04
19 Broy./Diag. 0.40E+00 6.6 0.00015381 -4911.5862547122 -8.70E-04
20 Broy./Diag. 0.40E+00 7.9 0.00009185 -4911.5857967983 4.58E-04
21 Broy./Diag. 0.40E+00 7.1 0.00005661 -4911.5858698455 -7.30E-05
22 Broy./Diag. 0.40E+00 6.6 0.00005249 -4911.5859626277 -9.28E-05
23 Broy./Diag. 0.40E+00 7.4 0.00004928 -4911.5860543435 -9.17E-05
24 Broy./Diag. 0.40E+00 7.5 0.00006513 -4911.5861514797 -9.71E-05
25 Broy./Diag. 0.40E+00 7.3 0.00006142 -4911.5859783509 1.73E-04
26 Broy./Diag. 0.40E+00 7.6 0.00003520 -4911.5861632397 -1.85E-04
27 Broy./Diag. 0.40E+00 7.3 0.00002719 -4911.5861917900 -2.86E-05
28 Broy./Diag. 0.40E+00 7.0 0.00003309 -4911.5861597963 3.20E-05
29 Broy./Diag. 0.40E+00 7.3 0.00002577 -4911.5861773500 -1.76E-05
30 Broy./Diag. 0.40E+00 7.4 0.00003969 -4911.5861792449 -1.89E-06
31 Broy./Diag. 0.40E+00 7.2 0.00003294 -4911.5862956315 -1.16E-04
32 Broy./Diag. 0.40E+00 6.7 0.00001790 -4911.5862139443 8.17E-05
33 Broy./Diag. 0.40E+00 7.1 0.00001173 -4911.5862422900 -2.83E-05
34 Broy./Diag. 0.40E+00 7.0 0.00001106 -4911.5862658177 -2.35E-05
35 Broy./Diag. 0.40E+00 7.7 0.00000818 -4911.5862702257 -4.41E-06
36 Broy./Diag. 0.40E+00 6.9 0.00001774 -4911.5862818993 -1.17E-05
37 Broy./Diag. 0.40E+00 7.1 0.00001790 -4911.5862442484 3.77E-05
38 Broy./Diag. 0.40E+00 7.1 0.00001161 -4911.5863144573 -7.02E-05
39 Broy./Diag. 0.40E+00 7.5 0.00000950 -4911.5862918307 2.26E-05
40 Broy./Diag. 0.40E+00 7.1 0.00000771 -4911.5862913567 4.74E-07
41 Broy./Diag. 0.40E+00 7.1 0.00000572 -4911.5863027051 -1.13E-05
42 Broy./Diag. 0.40E+00 7.3 0.00000824 -4911.5863054930 -2.79E-06
43 Broy./Diag. 0.40E+00 7.1 0.00000741 -4911.5863248135 -1.93E-05
44 Broy./Diag. 0.40E+00 7.3 0.00000517 -4911.5863044954 2.03E-05
45 Broy./Diag. 0.40E+00 6.9 0.00000446 -4911.5863179311 -1.34E-05
46 Broy./Diag. 0.40E+00 6.9 0.00000327 -4911.5863264268 -8.50E-06
47 Broy./Diag. 0.40E+00 6.4 0.00000348 -4911.5863215800 4.85E-06
48 Broy./Diag. 0.40E+00 7.3 0.00000498 -4911.5863233345 -1.75E-06
49 Broy./Diag. 0.40E+00 6.9 0.00000517 -4911.5863196246 3.71E-06
50 Broy./Diag. 0.40E+00 7.1 0.00000320 -4911.5863375325 -1.79E-05
51 Broy./Diag. 0.40E+00 7.2 0.00000270 -4911.5863295802 7.95E-06
52 Broy./Diag. 0.40E+00 7.5 0.00000143 -4911.5863282310 1.35E-06
53 Broy./Diag. 0.40E+00 7.9 0.00000148 -4911.5863335155 -5.28E-06
54 Broy./Diag. 0.40E+00 7.1 0.00000181 -4911.5863344771 -9.62E-07
55 Broy./Diag. 0.40E+00 7.1 0.00000245 -4911.5863369664 -2.49E-06
56 Broy./Diag. 0.40E+00 7.5 0.00000183 -4911.5863293877 7.58E-06
57 Broy./Diag. 0.40E+00 7.3 0.00000168 -4911.5863376166 -8.23E-06
58 Broy./Diag. 0.40E+00 6.9 0.00000093 -4911.5863390526 -1.44E-06
*** SCF run converged in 58 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008218689768
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.99497642774395
Hartree energy: 1781.32884991851915
Exchange-correlation energy: -779.58574699471160
Electronic entropic energy: -0.23407807150962
Fermi energy: 0.08823647171027
Total energy: -4911.58633905260012
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.586343784440942
MD| ***************************************************************************
MD| Step number 200
MD| Time [fs] 400.000000
MD| Conserved quantity [hartree] -0.491123573282E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 425.603670 322.851563
MD| Energy drift per atom [K] 0.174003950383E+03 0.133951831404E+03
MD| Potential energy [hartree] -0.491158634378E+04 -0.491163111241E+04
MD| Kinetic energy [hartree] 0.350610966066E+00 0.376070354738E+00
MD| Temperature [K] 934.295817 1002.139104
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.1 0.01553905 -4911.5886936002 -4.91E+03
2 Broy./Diag. 0.40E+00 7.3 0.02444607 -4911.5391016977 4.96E-02
3 Broy./Diag. 0.40E+00 7.3 0.03208215 -4911.6449590783 -1.06E-01
4 Broy./Diag. 0.40E+00 7.1 0.02200255 -4911.5140776658 1.31E-01
5 Broy./Diag. 0.40E+00 6.7 0.01124793 -4911.6058989596 -9.18E-02
6 Broy./Diag. 0.40E+00 7.1 0.00656357 -4911.5735395083 3.24E-02
7 Broy./Diag. 0.40E+00 7.0 0.00220864 -4911.5894785056 -1.59E-02
8 Broy./Diag. 0.40E+00 7.3 0.00153508 -4911.5917580294 -2.28E-03
9 Broy./Diag. 0.40E+00 6.6 0.00075709 -4911.5870311079 4.73E-03
10 Broy./Diag. 0.40E+00 7.1 0.00049076 -4911.5907085358 -3.68E-03
11 Broy./Diag. 0.40E+00 7.3 0.00048365 -4911.5884947556 2.21E-03
12 Broy./Diag. 0.40E+00 7.5 0.00039230 -4911.5895701258 -1.08E-03
13 Broy./Diag. 0.40E+00 7.1 0.00025156 -4911.5885319846 1.04E-03
14 Broy./Diag. 0.40E+00 7.5 0.00015806 -4911.5893151882 -7.83E-04
15 Broy./Diag. 0.40E+00 7.3 0.00017994 -4911.5898752413 -5.60E-04
16 Broy./Diag. 0.40E+00 7.2 0.00015006 -4911.5893474097 5.28E-04
17 Broy./Diag. 0.40E+00 6.9 0.00016710 -4911.5899445851 -5.97E-04
18 Broy./Diag. 0.40E+00 7.2 0.00018560 -4911.5896613850 2.83E-04
19 Broy./Diag. 0.40E+00 7.8 0.00012091 -4911.5902726395 -6.11E-04
20 Broy./Diag. 0.40E+00 7.3 0.00007051 -4911.5899148882 3.58E-04
21 Broy./Diag. 0.40E+00 7.3 0.00007961 -4911.5897703538 1.45E-04
22 Broy./Diag. 0.40E+00 7.3 0.00006435 -4911.5902061713 -4.36E-04
23 Broy./Diag. 0.40E+00 7.1 0.00006530 -4911.5900362314 1.70E-04
24 Broy./Diag. 0.40E+00 7.4 0.00006748 -4911.5901945413 -1.58E-04
25 Broy./Diag. 0.40E+00 7.2 0.00005276 -4911.5900758373 1.19E-04
26 Broy./Diag. 0.40E+00 7.3 0.00002579 -4911.5902396725 -1.64E-04
27 Broy./Diag. 0.40E+00 7.0 0.00003533 -4911.5902994016 -5.97E-05
28 Broy./Diag. 0.40E+00 7.9 0.00003644 -4911.5901226219 1.77E-04
29 Broy./Diag. 0.40E+00 6.9 0.00003019 -4911.5902791726 -1.57E-04
30 Broy./Diag. 0.40E+00 7.1 0.00003837 -4911.5902443013 3.49E-05
31 Broy./Diag. 0.40E+00 7.1 0.00002897 -4911.5903296491 -8.53E-05
32 Broy./Diag. 0.40E+00 6.8 0.00001484 -4911.5902529720 7.67E-05
33 Broy./Diag. 0.40E+00 7.6 0.00001450 -4911.5902756252 -2.27E-05
34 Broy./Diag. 0.40E+00 7.1 0.00001457 -4911.5903565974 -8.10E-05
35 Broy./Diag. 0.40E+00 7.8 0.00001090 -4911.5903056945 5.09E-05
36 Broy./Diag. 0.40E+00 6.9 0.00001743 -4911.5903335213 -2.78E-05
37 Broy./Diag. 0.40E+00 7.5 0.00001503 -4911.5903068387 2.67E-05
38 Broy./Diag. 0.40E+00 7.4 0.00000848 -4911.5903655823 -5.87E-05
39 Broy./Diag. 0.40E+00 6.9 0.00000858 -4911.5903471775 1.84E-05
40 Broy./Diag. 0.40E+00 7.1 0.00000982 -4911.5903122807 3.49E-05
41 Broy./Diag. 0.40E+00 6.9 0.00000600 -4911.5903650201 -5.27E-05
42 Broy./Diag. 0.40E+00 6.8 0.00000927 -4911.5903560709 8.95E-06
43 Broy./Diag. 0.40E+00 7.0 0.00000766 -4911.5903707484 -1.47E-05
44 Broy./Diag. 0.40E+00 8.1 0.00000428 -4911.5903510732 1.97E-05
45 Broy./Diag. 0.40E+00 6.9 0.00000349 -4911.5903647792 -1.37E-05
46 Broy./Diag. 0.40E+00 7.1 0.00000421 -4911.5903812161 -1.64E-05
47 Broy./Diag. 0.40E+00 7.0 0.00000356 -4911.5903596033 2.16E-05
48 Broy./Diag. 0.40E+00 7.3 0.00000495 -4911.5903702753 -1.07E-05
49 Broy./Diag. 0.40E+00 7.7 0.00000486 -4911.5903693348 9.41E-07
50 Broy./Diag. 0.40E+00 7.1 0.00000281 -4911.5903842929 -1.50E-05
51 Broy./Diag. 0.40E+00 6.9 0.00000233 -4911.5903752556 9.04E-06
52 Broy./Diag. 0.40E+00 7.3 0.00000215 -4911.5903704356 4.82E-06
53 Broy./Diag. 0.40E+00 7.8 0.00000175 -4911.5903843381 -1.39E-05
54 Broy./Diag. 0.40E+00 7.5 0.00000202 -4911.5903801095 4.23E-06
55 Broy./Diag. 0.40E+00 7.2 0.00000228 -4911.5903822096 -2.10E-06
56 Broy./Diag. 0.40E+00 7.2 0.00000150 -4911.5903767219 5.49E-06
57 Broy./Diag. 0.40E+00 7.2 0.00000124 -4911.5903840621 -7.34E-06
58 Broy./Diag. 0.40E+00 7.3 0.00000124 -4911.5903862983 -2.24E-06
59 Broy./Diag. 0.40E+00 7.1 0.00000130 -4911.5903794775 6.82E-06
60 Broy./Diag. 0.40E+00 7.3 0.00000128 -4911.5903844460 -4.97E-06
61 Broy./Diag. 0.40E+00 7.3 0.00000141 -4911.5903845354 -8.93E-08
62 Broy./Diag. 0.40E+00 7.7 0.00000088 -4911.5903880010 -3.47E-06
*** SCF run converged in 62 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008211201905
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.96301681485465
Hartree energy: 1781.34784711989550
Exchange-correlation energy: -779.57705706097568
Electronic entropic energy: -0.23385445481726
Fermi energy: 0.08820343243693
Total energy: -4911.59038800098097
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.590389589870028
MD| ***************************************************************************
MD| Step number 201
MD| Time [fs] 402.000000
MD| Conserved quantity [hartree] -0.491124333931E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 456.258346 323.515279
MD| Energy drift per atom [K] 0.158201727426E+03 0.134072477653E+03
MD| Potential energy [hartree] -0.491159038959E+04 -0.491163090981E+04
MD| Kinetic energy [hartree] 0.347050277732E+00 0.375925976245E+00
MD| Temperature [K] 924.807420 1001.754370
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.6 0.01568951 -4911.5935393397 -4.91E+03
2 Broy./Diag. 0.40E+00 7.3 0.02276279 -4911.5478244789 4.57E-02
3 Broy./Diag. 0.40E+00 7.3 0.03045278 -4911.6804827010 -1.33E-01
4 Broy./Diag. 0.40E+00 7.2 0.02040837 -4911.4802854862 2.00E-01
5 Broy./Diag. 0.40E+00 7.2 0.01007311 -4911.6070078185 -1.27E-01
6 Broy./Diag. 0.40E+00 7.3 0.00713715 -4911.5841400226 2.29E-02
7 Broy./Diag. 0.40E+00 7.4 0.00207432 -4911.5949446208 -1.08E-02
8 Broy./Diag. 0.40E+00 7.5 0.00101602 -4911.5964185580 -1.47E-03
9 Broy./Diag. 0.40E+00 6.8 0.00038601 -4911.5926792239 3.74E-03
10 Broy./Diag. 0.40E+00 7.1 0.00029621 -4911.5965042916 -3.83E-03
11 Broy./Diag. 0.40E+00 7.3 0.00032369 -4911.5937005844 2.80E-03
12 Broy./Diag. 0.40E+00 7.1 0.00035032 -4911.5948715819 -1.17E-03
13 Broy./Diag. 0.40E+00 7.2 0.00022032 -4911.5942684326 6.03E-04
14 Broy./Diag. 0.40E+00 7.1 0.00010735 -4911.5946878361 -4.19E-04
15 Broy./Diag. 0.40E+00 6.7 0.00009108 -4911.5950230018 -3.35E-04
16 Broy./Diag. 0.40E+00 7.4 0.00008476 -4911.5944939515 5.29E-04
17 Broy./Diag. 0.40E+00 7.1 0.00009604 -4911.5952937738 -8.00E-04
18 Broy./Diag. 0.40E+00 6.9 0.00015778 -4911.5949204729 3.73E-04
19 Broy./Diag. 0.40E+00 7.1 0.00012417 -4911.5953093360 -3.89E-04
20 Broy./Diag. 0.40E+00 7.2 0.00005386 -4911.5951009053 2.08E-04
21 Broy./Diag. 0.40E+00 7.2 0.00004102 -4911.5950725615 2.83E-05
22 Broy./Diag. 0.40E+00 7.1 0.00003399 -4911.5953773872 -3.05E-04
23 Broy./Diag. 0.40E+00 7.3 0.00003464 -4911.5951146861 2.63E-04
24 Broy./Diag. 0.40E+00 6.9 0.00004476 -4911.5953108912 -1.96E-04
25 Broy./Diag. 0.40E+00 7.0 0.00004476 -4911.5952188811 9.20E-05
26 Broy./Diag. 0.40E+00 7.2 0.00002248 -4911.5953193958 -1.01E-04
27 Broy./Diag. 0.40E+00 7.0 0.00001835 -4911.5953496964 -3.03E-05
28 Broy./Diag. 0.40E+00 7.5 0.00001765 -4911.5952231937 1.27E-04
29 Broy./Diag. 0.40E+00 6.9 0.00001839 -4911.5953825927 -1.59E-04
30 Broy./Diag. 0.40E+00 6.6 0.00002753 -4911.5952922061 9.04E-05
31 Broy./Diag. 0.40E+00 7.2 0.00002550 -4911.5953852622 -9.31E-05
32 Broy./Diag. 0.40E+00 6.7 0.00001367 -4911.5953319912 5.33E-05
33 Broy./Diag. 0.40E+00 6.8 0.00000862 -4911.5953337147 -1.72E-06
34 Broy./Diag. 0.40E+00 7.2 0.00000752 -4911.5954007565 -6.70E-05
35 Broy./Diag. 0.40E+00 6.7 0.00000682 -4911.5953527263 4.80E-05
36 Broy./Diag. 0.40E+00 7.1 0.00001062 -4911.5953915508 -3.88E-05
37 Broy./Diag. 0.40E+00 7.3 0.00001116 -4911.5953645850 2.70E-05
38 Broy./Diag. 0.40E+00 7.2 0.00000748 -4911.5953986601 -3.41E-05
39 Broy./Diag. 0.40E+00 7.1 0.00000519 -4911.5953966508 2.01E-06
40 Broy./Diag. 0.40E+00 8.0 0.00000495 -4911.5953687146 2.79E-05
41 Broy./Diag. 0.40E+00 7.1 0.00000339 -4911.5954078485 -3.91E-05
42 Broy./Diag. 0.40E+00 6.8 0.00000616 -4911.5953906690 1.72E-05
43 Broy./Diag. 0.40E+00 6.9 0.00000565 -4911.5954098973 -1.92E-05
44 Broy./Diag. 0.40E+00 7.6 0.00000371 -4911.5953969482 1.29E-05
45 Broy./Diag. 0.40E+00 6.6 0.00000220 -4911.5954003123 -3.36E-06
46 Broy./Diag. 0.40E+00 6.9 0.00000209 -4911.5954141961 -1.39E-05
47 Broy./Diag. 0.40E+00 7.5 0.00000170 -4911.5953976503 1.65E-05
48 Broy./Diag. 0.40E+00 8.0 0.00000311 -4911.5954112264 -1.36E-05
49 Broy./Diag. 0.40E+00 7.4 0.00000349 -4911.5954030685 8.16E-06
50 Broy./Diag. 0.40E+00 7.5 0.00000228 -4911.5954136299 -1.06E-05
51 Broy./Diag. 0.40E+00 7.0 0.00000136 -4911.5954117506 1.88E-06
52 Broy./Diag. 0.40E+00 7.1 0.00000122 -4911.5954058477 5.90E-06
53 Broy./Diag. 0.40E+00 7.1 0.00000084 -4911.5954164775 -1.06E-05
*** SCF run converged in 53 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008202862956
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.92938726034481
Hartree energy: 1781.36788041643786
Exchange-correlation energy: -779.56882889488122
Electronic entropic energy: -0.23351474288879
Fermi energy: 0.08817366540753
Total energy: -4911.59541647750848
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.595418945593337
MD| ***************************************************************************
MD| Step number 202
MD| Time [fs] 404.000000
MD| Conserved quantity [hartree] -0.491123508760E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 386.612311 323.827640
MD| Energy drift per atom [K] 0.175344365338E+03 0.134276793928E+03
MD| Potential energy [hartree] -0.491159541895E+04 -0.491163073411E+04
MD| Kinetic energy [hartree] 0.360331343908E+00 0.375848775095E+00
MD| Temperature [K] 960.198340 1001.548647
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.01473171 -4911.5989406164 -4.91E+03
2 Broy./Diag. 0.40E+00 6.7 0.02566526 -4911.5658336146 3.31E-02
3 Broy./Diag. 0.40E+00 7.1 0.03928741 -4911.6830778771 -1.17E-01
4 Broy./Diag. 0.40E+00 6.9 0.02199729 -4911.5043847397 1.79E-01
5 Broy./Diag. 0.40E+00 7.5 0.00404220 -4911.6052886261 -1.01E-01
6 Broy./Diag. 0.40E+00 7.1 0.00294811 -4911.5973712493 7.92E-03
7 Broy./Diag. 0.40E+00 7.4 0.00171256 -4911.6031618511 -5.79E-03
8 Broy./Diag. 0.40E+00 6.6 0.00136253 -4911.5961290819 7.03E-03
9 Broy./Diag. 0.40E+00 7.0 0.00061093 -4911.6001621088 -4.03E-03
10 Broy./Diag. 0.40E+00 7.5 0.00029055 -4911.6018749354 -1.71E-03
11 Broy./Diag. 0.40E+00 8.4 0.00020263 -4911.6001712058 1.70E-03
12 Broy./Diag. 0.40E+00 6.9 0.00016566 -4911.6001091800 6.20E-05
13 Broy./Diag. 0.40E+00 6.9 0.00007781 -4911.6006456952 -5.37E-04
14 Broy./Diag. 0.40E+00 7.7 0.00006183 -4911.6008697565 -2.24E-04
15 Broy./Diag. 0.40E+00 7.3 0.00004913 -4911.6005612151 3.09E-04
16 Broy./Diag. 0.40E+00 7.1 0.00005016 -4911.6010311441 -4.70E-04
17 Broy./Diag. 0.40E+00 7.2 0.00003424 -4911.6006611140 3.70E-04
18 Broy./Diag. 0.40E+00 7.3 0.00003465 -4911.6008821839 -2.21E-04
19 Broy./Diag. 0.40E+00 6.9 0.00002562 -4911.6009393046 -5.71E-05
20 Broy./Diag. 0.40E+00 7.1 0.00001253 -4911.6009894112 -5.01E-05
21 Broy./Diag. 0.40E+00 7.7 0.00001070 -4911.6009401595 4.93E-05
22 Broy./Diag. 0.40E+00 7.0 0.00001112 -4911.6010067021 -6.65E-05
23 Broy./Diag. 0.40E+00 7.0 0.00000994 -4911.6009871119 1.96E-05
24 Broy./Diag. 0.40E+00 7.3 0.00000639 -4911.6010025170 -1.54E-05
25 Broy./Diag. 0.40E+00 7.1 0.00000307 -4911.6010045549 -2.04E-06
26 Broy./Diag. 0.40E+00 7.2 0.00000355 -4911.6010139026 -9.35E-06
27 Broy./Diag. 0.40E+00 7.0 0.00000229 -4911.6009989539 1.49E-05
28 Broy./Diag. 0.40E+00 6.9 0.00000297 -4911.6010055821 -6.63E-06
29 Broy./Diag. 0.40E+00 7.3 0.00000356 -4911.6010057080 -1.26E-07
30 Broy./Diag. 0.40E+00 6.9 0.00000325 -4911.6010092582 -3.55E-06
31 Broy./Diag. 0.40E+00 7.3 0.00000161 -4911.6010023335 6.92E-06
32 Broy./Diag. 0.40E+00 7.1 0.00000119 -4911.6010068093 -4.48E-06
33 Broy./Diag. 0.40E+00 6.6 0.00000100 -4911.6010026279 4.18E-06
34 Broy./Diag. 0.40E+00 7.3 0.00000080 -4911.6010047889 -2.16E-06
*** SCF run converged in 34 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008193528400
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.89669508107272
Hartree energy: 1781.38716875227738
Exchange-correlation energy: -779.56144030718860
Electronic entropic energy: -0.23308771879269
Fermi energy: 0.08815123972521
Total energy: -4911.60100478888762
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.600998920129314
MD| ***************************************************************************
MD| Step number 203
MD| Time [fs] 406.000000
MD| Conserved quantity [hartree] -0.491121469251E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 252.019514 323.473905
MD| Energy drift per atom [K] 0.217714440018E+03 0.134687816815E+03
MD| Potential energy [hartree] -0.491160099892E+04 -0.491163058763E+04
MD| Kinetic energy [hartree] 0.386306405238E+00 0.375900290514E+00
MD| Temperature [K] 1029.415773 1001.685923
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.02071496 -4911.6047769211 -4.91E+03
2 Broy./Diag. 0.40E+00 7.4 0.04002921 -4911.5755920251 2.92E-02
3 Broy./Diag. 0.40E+00 7.1 0.05303165 -4911.7010700288 -1.25E-01
4 Broy./Diag. 0.40E+00 7.1 0.02542997 -4911.5195972305 1.81E-01
5 Broy./Diag. 0.40E+00 8.3 0.00455876 -4911.6072848966 -8.77E-02
6 Broy./Diag. 0.40E+00 7.6 0.00361737 -4911.6085789533 -1.29E-03
7 Broy./Diag. 0.40E+00 6.6 0.00173643 -4911.6066943621 1.88E-03
8 Broy./Diag. 0.40E+00 11.1 0.00124798 -4911.6070631735 -3.69E-04
9 Broy./Diag. 0.40E+00 7.9 0.00040902 -4911.6051114545 1.95E-03
10 Broy./Diag. 0.40E+00 7.1 0.00019752 -4911.6086179927 -3.51E-03
11 Broy./Diag. 0.40E+00 12.5 0.00018892 -4911.6060259817 2.59E-03
12 Broy./Diag. 0.40E+00 7.8 0.00020056 -4911.6059319672 9.40E-05
13 Broy./Diag. 0.40E+00 7.1 0.00013921 -4911.6070047277 -1.07E-03
14 Broy./Diag. 0.40E+00 7.2 0.00009844 -4911.6065720299 4.33E-04
15 Broy./Diag. 0.40E+00 7.1 0.00004772 -4911.6067233887 -1.51E-04
16 Broy./Diag. 0.40E+00 7.1 0.00005527 -4911.6070365563 -3.13E-04
17 Broy./Diag. 0.40E+00 7.3 0.00003218 -4911.6067632285 2.73E-04
18 Broy./Diag. 0.40E+00 6.8 0.00003547 -4911.6069483180 -1.85E-04
19 Broy./Diag. 0.40E+00 7.3 0.00003252 -4911.6070198431 -7.15E-05
20 Broy./Diag. 0.40E+00 6.8 0.00002920 -4911.6069703595 4.95E-05
21 Broy./Diag. 0.40E+00 6.8 0.00001636 -4911.6070631770 -9.28E-05
22 Broy./Diag. 0.40E+00 7.2 0.00000673 -4911.6070417774 2.14E-05
23 Broy./Diag. 0.40E+00 7.4 0.00000754 -4911.6070409383 8.39E-07
24 Broy./Diag. 0.40E+00 7.3 0.00000637 -4911.6070620455 -2.11E-05
25 Broy./Diag. 0.40E+00 7.1 0.00000666 -4911.6070478643 1.42E-05
26 Broy./Diag. 0.40E+00 7.1 0.00000556 -4911.6070470498 8.14E-07
27 Broy./Diag. 0.40E+00 7.1 0.00000516 -4911.6070656654 -1.86E-05
28 Broy./Diag. 0.40E+00 7.3 0.00000253 -4911.6070465481 1.91E-05
29 Broy./Diag. 0.40E+00 8.4 0.00000243 -4911.6070496145 -3.07E-06
30 Broy./Diag. 0.40E+00 7.3 0.00000231 -4911.6070581991 -8.58E-06
31 Broy./Diag. 0.40E+00 9.8 0.00000193 -4911.6070488549 9.34E-06
32 Broy./Diag. 0.40E+00 8.2 0.00000273 -4911.6070499196 -1.06E-06
33 Broy./Diag. 0.40E+00 9.1 0.00000245 -4911.6070591336 -9.21E-06
34 Broy./Diag. 0.40E+00 9.1 0.00000124 -4911.6070488876 1.02E-05
35 Broy./Diag. 0.40E+00 7.1 0.00000102 -4911.6070493902 -5.03E-07
36 Broy./Diag. 0.40E+00 7.1 0.00000078 -4911.6070522850 -2.89E-06
*** SCF run converged in 36 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008183649778
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.86383849824597
Hartree energy: 1781.40625648163109
Exchange-correlation energy: -779.55420389885171
Electronic entropic energy: -0.23260268076774
Fermi energy: 0.08813333990799
Total energy: -4911.60705228501683
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.607046351931785
MD| ***************************************************************************
MD| Step number 204
MD| Time [fs] 408.000000
MD| Conserved quantity [hartree] -0.491120479693E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 285.974727 323.290086
MD| Energy drift per atom [K] 0.238272174777E+03 0.135195583276E+03
MD| Potential energy [hartree] -0.491160704635E+04 -0.491163047223E+04
MD| Kinetic energy [hartree] 0.402249424619E+00 0.376029452936E+00
MD| Temperature [K] 1071.900172 1002.030111
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.02470892 -4911.6105460852 -4.91E+03
2 Broy./Diag. 0.40E+00 6.5 0.03625803 -4911.6057974905 4.75E-03
3 Broy./Diag. 0.40E+00 7.6 0.05225802 -4911.6726782897 -6.69E-02
4 Broy./Diag. 0.40E+00 7.4 0.02703757 -4911.5384211433 1.34E-01
5 Broy./Diag. 0.40E+00 7.1 0.00438530 -4911.6133525776 -7.49E-02
6 Broy./Diag. 0.40E+00 6.6 0.00407566 -4911.6169168786 -3.56E-03
7 Broy./Diag. 0.40E+00 7.0 0.00167549 -4911.6101046069 6.81E-03
8 Broy./Diag. 0.40E+00 7.7 0.00127051 -4911.6177127193 -7.61E-03
9 Broy./Diag. 0.40E+00 7.1 0.00049547 -4911.6106615413 7.05E-03
10 Broy./Diag. 0.40E+00 7.3 0.00035108 -4911.6135562907 -2.89E-03
11 Broy./Diag. 0.40E+00 7.1 0.00021769 -4911.6120183746 1.54E-03
12 Broy./Diag. 0.40E+00 7.1 0.00012474 -4911.6118189777 1.99E-04
13 Broy./Diag. 0.40E+00 7.1 0.00007976 -4911.6127767396 -9.58E-04
14 Broy./Diag. 0.40E+00 6.9 0.00005523 -4911.6127231173 5.36E-05
15 Broy./Diag. 0.40E+00 7.1 0.00006192 -4911.6124591852 2.64E-04
16 Broy./Diag. 0.40E+00 7.1 0.00005603 -4911.6129665764 -5.07E-04
17 Broy./Diag. 0.40E+00 7.6 0.00005839 -4911.6127341665 2.32E-04
18 Broy./Diag. 0.40E+00 6.9 0.00003791 -4911.6128635898 -1.29E-04
19 Broy./Diag. 0.40E+00 7.5 0.00002853 -4911.6129387123 -7.51E-05
20 Broy./Diag. 0.40E+00 7.1 0.00001291 -4911.6129617365 -2.30E-05
21 Broy./Diag. 0.40E+00 7.1 0.00001068 -4911.6129060354 5.57E-05
22 Broy./Diag. 0.40E+00 7.2 0.00001069 -4911.6129764290 -7.04E-05
23 Broy./Diag. 0.40E+00 7.3 0.00000969 -4911.6129467012 2.97E-05
24 Broy./Diag. 0.40E+00 7.7 0.00000967 -4911.6129732595 -2.66E-05
25 Broy./Diag. 0.40E+00 7.0 0.00000580 -4911.6129610381 1.22E-05
26 Broy./Diag. 0.40E+00 7.2 0.00000381 -4911.6129676448 -6.61E-06
27 Broy./Diag. 0.40E+00 7.1 0.00000313 -4911.6129670426 6.02E-07
28 Broy./Diag. 0.40E+00 7.5 0.00000300 -4911.6129673486 -3.06E-07
29 Broy./Diag. 0.40E+00 7.7 0.00000288 -4911.6129607413 6.61E-06
30 Broy./Diag. 0.40E+00 6.4 0.00000279 -4911.6129703995 -9.66E-06
31 Broy./Diag. 0.40E+00 6.9 0.00000237 -4911.6129603238 1.01E-05
32 Broy./Diag. 0.40E+00 7.4 0.00000153 -4911.6129668934 -6.57E-06
33 Broy./Diag. 0.40E+00 6.9 0.00000136 -4911.6129663506 5.43E-07
34 Broy./Diag. 0.40E+00 7.2 0.00000115 -4911.6129633787 2.97E-06
35 Broy./Diag. 0.40E+00 7.3 0.00000109 -4911.6129620057 1.37E-06
36 Broy./Diag. 0.40E+00 7.1 0.00000114 -4911.6129646196 -2.61E-06
37 Broy./Diag. 0.40E+00 7.1 0.00000097 -4911.6129601287 4.49E-06
*** SCF run converged in 37 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008174284144
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.83285653255416
Hartree energy: 1781.42410856516290
Exchange-correlation energy: -779.54749660469702
Electronic entropic energy: -0.23208787308263
Fermi energy: 0.08812283872562
Total energy: -4911.61296012871026
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.612960248534364
MD| ***************************************************************************
MD| Step number 205
MD| Time [fs] 410.000000
MD| Conserved quantity [hartree] -0.491120726881E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 273.477098 323.047096
MD| Energy drift per atom [K] 0.233136926341E+03 0.135673345925E+03
MD| Potential energy [hartree] -0.491161296025E+04 -0.491163038681E+04
MD| Kinetic energy [hartree] 0.405691438924E+00 0.376174145551E+00
MD| Temperature [K] 1081.072332 1002.415682
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.02692864 -4911.6160185154 -4.91E+03
2 Broy./Diag. 0.40E+00 7.3 0.03396022 -4911.6267081378 -1.07E-02
3 Broy./Diag. 0.40E+00 6.9 0.04957732 -4911.6506378467 -2.39E-02
4 Broy./Diag. 0.40E+00 7.3 0.02702563 -4911.5637542862 8.69E-02
5 Broy./Diag. 0.40E+00 7.1 0.00561004 -4911.6174069923 -5.37E-02
6 Broy./Diag. 0.40E+00 7.0 0.00493395 -4911.6241677548 -6.76E-03
7 Broy./Diag. 0.40E+00 7.3 0.00329485 -4911.6142485227 9.92E-03
8 Broy./Diag. 0.40E+00 7.1 0.00203853 -4911.6248631031 -1.06E-02
9 Broy./Diag. 0.40E+00 7.1 0.00028423 -4911.6166280189 8.24E-03
10 Broy./Diag. 0.40E+00 7.3 0.00032400 -4911.6181493509 -1.52E-03
11 Broy./Diag. 0.40E+00 7.1 0.00023130 -4911.6180004910 1.49E-04
12 Broy./Diag. 0.40E+00 7.1 0.00012275 -4911.6172198594 7.81E-04
13 Broy./Diag. 0.40E+00 7.1 0.00012033 -4911.6183736447 -1.15E-03
14 Broy./Diag. 0.40E+00 7.1 0.00011338 -4911.6184173751 -4.37E-05
15 Broy./Diag. 0.40E+00 7.3 0.00009076 -4911.6179154134 5.02E-04
16 Broy./Diag. 0.40E+00 7.6 0.00005824 -4911.6185443661 -6.29E-04
17 Broy./Diag. 0.40E+00 7.0 0.00004061 -4911.6184083759 1.36E-04
18 Broy./Diag. 0.40E+00 7.1 0.00002617 -4911.6184267819 -1.84E-05
19 Broy./Diag. 0.40E+00 7.1 0.00002540 -4911.6186355376 -2.09E-04
20 Broy./Diag. 0.40E+00 6.4 0.00002355 -4911.6185851370 5.04E-05
21 Broy./Diag. 0.40E+00 7.2 0.00001950 -4911.6185104355 7.47E-05
22 Broy./Diag. 0.40E+00 7.3 0.00001400 -4911.6186179939 -1.08E-04
23 Broy./Diag. 0.40E+00 7.3 0.00000840 -4911.6185829469 3.50E-05
24 Broy./Diag. 0.40E+00 6.7 0.00000726 -4911.6185915146 -8.57E-06
25 Broy./Diag. 0.40E+00 7.3 0.00000500 -4911.6186081067 -1.66E-05
26 Broy./Diag. 0.40E+00 7.5 0.00000549 -4911.6186059154 2.19E-06
27 Broy./Diag. 0.40E+00 7.5 0.00000527 -4911.6185875915 1.83E-05
28 Broy./Diag. 0.40E+00 7.1 0.00000507 -4911.6186009465 -1.34E-05
29 Broy./Diag. 0.40E+00 7.7 0.00000311 -4911.6185936896 7.26E-06
30 Broy./Diag. 0.40E+00 7.1 0.00000171 -4911.6185985127 -4.82E-06
31 Broy./Diag. 0.40E+00 7.3 0.00000115 -4911.6185913880 7.12E-06
32 Broy./Diag. 0.40E+00 7.3 0.00000139 -4911.6185964474 -5.06E-06
33 Broy./Diag. 0.40E+00 7.1 0.00000174 -4911.6185884583 7.99E-06
34 Broy./Diag. 0.40E+00 7.0 0.00000180 -4911.6185938608 -5.40E-06
35 Broy./Diag. 0.40E+00 7.5 0.00000143 -4911.6185876443 6.22E-06
36 Broy./Diag. 0.40E+00 6.8 0.00000085 -4911.6185917075 -4.06E-06
*** SCF run converged in 36 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999974 -0.0000000026
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008166351084
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.80451195099886
Hartree energy: 1781.44048866763615
Exchange-correlation energy: -779.54165639053713
Electronic entropic energy: -0.23159507742149
Fermi energy: 0.08811076623802
Total energy: -4911.61859170746993
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.618586939345732
MD| ***************************************************************************
MD| Step number 206
MD| Time [fs] 412.000000
MD| Conserved quantity [hartree] -0.491118740299E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 266.729344 322.773709
MD| Energy drift per atom [K] 0.274407469422E+03 0.136346812544E+03
MD| Potential energy [hartree] -0.491161858694E+04 -0.491163032953E+04
MD| Kinetic energy [hartree] 0.431183950472E+00 0.376441183439E+00
MD| Temperature [K] 1149.003883 1003.127276
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.02891105 -4911.6208485177 -4.91E+03
2 Broy./Diag. 0.40E+00 8.1 0.03394396 -4911.6467555923 -2.59E-02
3 Broy./Diag. 0.40E+00 6.8 0.04844376 -4911.6431973294 3.56E-03
4 Broy./Diag. 0.40E+00 7.3 0.02727912 -4911.5689211093 7.43E-02
5 Broy./Diag. 0.40E+00 7.0 0.00613612 -4911.6247992251 -5.59E-02
6 Broy./Diag. 0.40E+00 7.1 0.00522167 -4911.6233144020 1.48E-03
7 Broy./Diag. 0.40E+00 6.9 0.00347698 -4911.6191374585 4.18E-03
8 Broy./Diag. 0.40E+00 7.2 0.00215223 -4911.6319010627 -1.28E-02
9 Broy./Diag. 0.40E+00 7.4 0.00027540 -4911.6217779484 1.01E-02
10 Broy./Diag. 0.40E+00 7.3 0.00031005 -4911.6223658166 -5.88E-04
11 Broy./Diag. 0.40E+00 7.6 0.00026334 -4911.6235382779 -1.17E-03
12 Broy./Diag. 0.40E+00 7.1 0.00014225 -4911.6226551071 8.83E-04
13 Broy./Diag. 0.40E+00 7.2 0.00014412 -4911.6232678167 -6.13E-04
14 Broy./Diag. 0.40E+00 7.1 0.00015910 -4911.6235338351 -2.66E-04
15 Broy./Diag. 0.40E+00 7.2 0.00011472 -4911.6229498033 5.84E-04
16 Broy./Diag. 0.40E+00 7.4 0.00004154 -4911.6235201971 -5.70E-04
17 Broy./Diag. 0.40E+00 6.9 0.00004719 -4911.6236317949 -1.12E-04
18 Broy./Diag. 0.40E+00 7.1 0.00003435 -4911.6235751050 5.67E-05
19 Broy./Diag. 0.40E+00 7.4 0.00003115 -4911.6236582160 -8.31E-05
20 Broy./Diag. 0.40E+00 7.0 0.00003187 -4911.6237273279 -6.91E-05
21 Broy./Diag. 0.40E+00 6.9 0.00002169 -4911.6236298364 9.75E-05
22 Broy./Diag. 0.40E+00 7.1 0.00001010 -4911.6237187777 -8.89E-05
23 Broy./Diag. 0.40E+00 7.2 0.00000672 -4911.6237148197 3.96E-06
24 Broy./Diag. 0.40E+00 7.1 0.00000692 -4911.6237105085 4.31E-06
25 Broy./Diag. 0.40E+00 7.5 0.00000450 -4911.6237187160 -8.21E-06
26 Broy./Diag. 0.40E+00 7.1 0.00000886 -4911.6237164470 2.27E-06
27 Broy./Diag. 0.40E+00 8.2 0.00000716 -4911.6236928496 2.36E-05
28 Broy./Diag. 0.40E+00 7.1 0.00000359 -4911.6237157110 -2.29E-05
29 Broy./Diag. 0.40E+00 7.8 0.00000212 -4911.6237039918 1.17E-05
30 Broy./Diag. 0.40E+00 7.1 0.00000193 -4911.6237057475 -1.76E-06
31 Broy./Diag. 0.40E+00 7.4 0.00000219 -4911.6237068422 -1.09E-06
32 Broy./Diag. 0.40E+00 7.3 0.00000253 -4911.6237008723 5.97E-06
33 Broy./Diag. 0.40E+00 7.3 0.00000281 -4911.6236964144 4.46E-06
34 Broy./Diag. 0.40E+00 6.9 0.00000183 -4911.6237036839 -7.27E-06
35 Broy./Diag. 0.40E+00 7.5 0.00000095 -4911.6236960711 7.61E-06
*** SCF run converged in 35 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008160024790
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.78289812271350
Hartree energy: 1781.45278258741382
Exchange-correlation energy: -779.53788282787491
Electronic entropic energy: -0.23115305438266
Fermi energy: 0.08809865587199
Total energy: -4911.62369607107212
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.623696065254990
MD| ***************************************************************************
MD| Step number 207
MD| Time [fs] 414.000000
MD| Conserved quantity [hartree] -0.491118955828E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 262.795160 322.483957
MD| Energy drift per atom [K] 0.269929928118E+03 0.136992141605E+03
MD| Potential energy [hartree] -0.491162369607E+04 -0.491163029748E+04
MD| Kinetic energy [hartree] 0.434137785313E+00 0.376719910984E+00
MD| Temperature [K] 1156.875159 1003.870019
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.02839245 -4911.6248230612 -4.91E+03
2 Broy./Diag. 0.40E+00 7.3 0.02741693 -4911.6645201969 -3.97E-02
3 Broy./Diag. 0.40E+00 7.0 0.04080755 -4911.6285185671 3.60E-02
4 Broy./Diag. 0.40E+00 7.3 0.02505571 -4911.5803699253 4.81E-02
5 Broy./Diag. 0.40E+00 7.0 0.00679398 -4911.6346836118 -5.43E-02
6 Broy./Diag. 0.40E+00 7.5 0.00504917 -4911.6142173808 2.05E-02
7 Broy./Diag. 0.40E+00 7.4 0.00151549 -4911.6267950316 -1.26E-02
8 Broy./Diag. 0.40E+00 7.2 0.00126792 -4911.6332200972 -6.43E-03
9 Broy./Diag. 0.40E+00 7.5 0.00067533 -4911.6252171799 8.00E-03
10 Broy./Diag. 0.40E+00 7.0 0.00043184 -4911.6277802362 -2.56E-03
11 Broy./Diag. 0.40E+00 7.1 0.00021388 -4911.6271273023 6.53E-04
12 Broy./Diag. 0.40E+00 7.5 0.00018526 -4911.6269731439 1.54E-04
13 Broy./Diag. 0.40E+00 7.1 0.00013472 -4911.6274210861 -4.48E-04
14 Broy./Diag. 0.40E+00 6.9 0.00010030 -4911.6276182524 -1.97E-04
15 Broy./Diag. 0.40E+00 7.3 0.00012413 -4911.6272915157 3.27E-04
16 Broy./Diag. 0.40E+00 6.9 0.00009510 -4911.6278064988 -5.15E-04
17 Broy./Diag. 0.40E+00 7.1 0.00005740 -4911.6276118010 1.95E-04
18 Broy./Diag. 0.40E+00 7.1 0.00003301 -4911.6277951098 -1.83E-04
19 Broy./Diag. 0.40E+00 6.8 0.00003070 -4911.6277342473 6.09E-05
20 Broy./Diag. 0.40E+00 6.9 0.00001737 -4911.6278208853 -8.66E-05
21 Broy./Diag. 0.40E+00 7.3 0.00001113 -4911.6278288089 -7.92E-06
22 Broy./Diag. 0.40E+00 7.0 0.00001603 -4911.6278006613 2.81E-05
23 Broy./Diag. 0.40E+00 7.1 0.00001484 -4911.6278175898 -1.69E-05
24 Broy./Diag. 0.40E+00 7.4 0.00000809 -4911.6278534943 -3.59E-05
25 Broy./Diag. 0.40E+00 7.0 0.00000392 -4911.6278034129 5.01E-05
26 Broy./Diag. 0.40E+00 7.1 0.00000333 -4911.6278256527 -2.22E-05
27 Broy./Diag. 0.40E+00 7.3 0.00000275 -4911.6278251797 4.73E-07
28 Broy./Diag. 0.40E+00 7.1 0.00000389 -4911.6278123185 1.29E-05
29 Broy./Diag. 0.40E+00 7.3 0.00000394 -4911.6278150566 -2.74E-06
30 Broy./Diag. 0.40E+00 7.3 0.00000315 -4911.6278208313 -5.77E-06
31 Broy./Diag. 0.40E+00 7.0 0.00000185 -4911.6278054145 1.54E-05
32 Broy./Diag. 0.40E+00 6.9 0.00000129 -4911.6278121418 -6.73E-06
33 Broy./Diag. 0.40E+00 6.7 0.00000096 -4911.6278115126 6.29E-07
*** SCF run converged in 33 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999974 -0.0000000026
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008154656425
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.76971207575207
Hartree energy: 1781.45973984618058
Exchange-correlation energy: -779.53613504244890
Electronic entropic energy: -0.23078741791030
Fermi energy: 0.08809325540345
Total energy: -4911.62781151259333
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.627807194363413
MD| ***************************************************************************
MD| Step number 208
MD| Time [fs] 416.000000
MD| Conserved quantity [hartree] -0.491118498560E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 243.899082 322.106145
MD| Energy drift per atom [K] 0.279429512482E+03 0.137676936657E+03
MD| Potential energy [hartree] -0.491162780719E+04 -0.491163028551E+04
MD| Kinetic energy [hartree] 0.442821595708E+00 0.377037707545E+00
MD| Temperature [K] 1180.015472 1004.716872
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.0 0.02531547 -4911.6280033384 -4.91E+03
2 Broy./Diag. 0.40E+00 6.9 0.02365687 -4911.6683745002 -4.04E-02
3 Broy./Diag. 0.40E+00 6.9 0.03147963 -4911.6121850253 5.62E-02
4 Broy./Diag. 0.40E+00 7.3 0.01806965 -4911.6015828152 1.06E-02
5 Broy./Diag. 0.40E+00 7.3 0.00640383 -4911.6363479796 -3.48E-02
6 Broy./Diag. 0.40E+00 7.1 0.00478020 -4911.6139627234 2.24E-02
7 Broy./Diag. 0.40E+00 7.5 0.00148430 -4911.6308299396 -1.69E-02
8 Broy./Diag. 0.40E+00 6.7 0.00100061 -4911.6332815026 -2.45E-03
9 Broy./Diag. 0.40E+00 7.3 0.00041692 -4911.6292059329 4.08E-03
10 Broy./Diag. 0.40E+00 7.1 0.00032746 -4911.6299657236 -7.60E-04
11 Broy./Diag. 0.40E+00 7.0 0.00025594 -4911.6301595341 -1.94E-04
12 Broy./Diag. 0.40E+00 7.5 0.00024017 -4911.6304112030 -2.52E-04
13 Broy./Diag. 0.40E+00 7.1 0.00015950 -4911.6302228497 1.88E-04
14 Broy./Diag. 0.40E+00 7.1 0.00009797 -4911.6307310612 -5.08E-04
15 Broy./Diag. 0.40E+00 7.1 0.00009850 -4911.6304673910 2.64E-04
16 Broy./Diag. 0.40E+00 7.7 0.00006492 -4911.6307987720 -3.31E-04
17 Broy./Diag. 0.40E+00 6.9 0.00005123 -4911.6308541474 -5.54E-05
18 Broy./Diag. 0.40E+00 6.9 0.00004531 -4911.6309892478 -1.35E-04
19 Broy./Diag. 0.40E+00 6.9 0.00004112 -4911.6308642749 1.25E-04
20 Broy./Diag. 0.40E+00 7.4 0.00001939 -4911.6310407497 -1.76E-04
21 Broy./Diag. 0.40E+00 7.0 0.00001221 -4911.6310061467 3.46E-05
22 Broy./Diag. 0.40E+00 7.0 0.00001711 -4911.6310096931 -3.55E-06
23 Broy./Diag. 0.40E+00 7.2 0.00001106 -4911.6310393210 -2.96E-05
24 Broy./Diag. 0.40E+00 7.5 0.00000786 -4911.6310487278 -9.41E-06
25 Broy./Diag. 0.40E+00 7.1 0.00000602 -4911.6310014438 4.73E-05
26 Broy./Diag. 0.40E+00 7.2 0.00000480 -4911.6310402573 -3.88E-05
27 Broy./Diag. 0.40E+00 6.8 0.00000317 -4911.6310246066 1.57E-05
28 Broy./Diag. 0.40E+00 6.9 0.00000451 -4911.6310213444 3.26E-06
29 Broy./Diag. 0.40E+00 7.1 0.00000376 -4911.6310262821 -4.94E-06
30 Broy./Diag. 0.40E+00 7.2 0.00000230 -4911.6310247241 1.56E-06
31 Broy./Diag. 0.40E+00 7.2 0.00000207 -4911.6310117179 1.30E-05
32 Broy./Diag. 0.40E+00 6.9 0.00000184 -4911.6310234958 -1.18E-05
33 Broy./Diag. 0.40E+00 7.0 0.00000133 -4911.6310147332 8.76E-06
34 Broy./Diag. 0.40E+00 7.5 0.00000158 -4911.6310155148 -7.82E-07
35 Broy./Diag. 0.40E+00 7.1 0.00000158 -4911.6310127273 2.79E-06
36 Broy./Diag. 0.40E+00 7.1 0.00000100 -4911.6310138731 -1.15E-06
37 Broy./Diag. 0.40E+00 7.5 0.00000068 -4911.6310114498 2.42E-06
*** SCF run converged in 37 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999974 -0.0000000026
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008149702532
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.75979475819986
Hartree energy: 1781.46461718430101
Exchange-correlation energy: -779.53454690975877
Electronic entropic energy: -0.23053547937735
Fermi energy: 0.08808348872092
Total energy: -4911.63101144976008
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.631011556176418
MD| ***************************************************************************
MD| Step number 209
MD| Time [fs] 418.000000
MD| Conserved quantity [hartree] -0.491118559001E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 272.245539 321.867578
MD| Energy drift per atom [K] 0.278173866933E+03 0.138349170773E+03
MD| Potential energy [hartree] -0.491163101156E+04 -0.491163028898E+04
MD| Kinetic energy [hartree] 0.445421545087E+00 0.377364902940E+00
MD| Temperature [K] 1186.943726 1005.588771
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.02458908 -4911.6298365767 -4.91E+03
2 Broy./Diag. 0.40E+00 7.4 0.02578463 -4911.6793001600 -4.95E-02
3 Broy./Diag. 0.40E+00 7.7 0.03432625 -4911.5853738502 9.39E-02
4 Broy./Diag. 0.40E+00 6.7 0.01874200 -4911.6337954052 -4.84E-02
5 Broy./Diag. 0.40E+00 6.9 0.00611647 -4911.6328061229 9.89E-04
6 Broy./Diag. 0.40E+00 6.9 0.00488837 -4911.6201561091 1.27E-02
7 Broy./Diag. 0.40E+00 7.0 0.00249917 -4911.6306729766 -1.05E-02
8 Broy./Diag. 0.40E+00 7.3 0.00154108 -4911.6363340865 -5.66E-03
9 Broy./Diag. 0.40E+00 7.3 0.00038820 -4911.6309666307 5.37E-03
10 Broy./Diag. 0.40E+00 7.3 0.00036466 -4911.6313218518 -3.55E-04
11 Broy./Diag. 0.40E+00 7.1 0.00027777 -4911.6317276180 -4.06E-04
12 Broy./Diag. 0.40E+00 7.3 0.00026885 -4911.6325146354 -7.87E-04
13 Broy./Diag. 0.40E+00 6.9 0.00018596 -4911.6318485508 6.66E-04
14 Broy./Diag. 0.40E+00 7.3 0.00013167 -4911.6325491084 -7.01E-04
15 Broy./Diag. 0.40E+00 7.1 0.00012025 -4911.6324988555 5.03E-05
16 Broy./Diag. 0.40E+00 7.3 0.00005840 -4911.6327805917 -2.82E-04
17 Broy./Diag. 0.40E+00 7.2 0.00005087 -4911.6328105349 -2.99E-05
18 Broy./Diag. 0.40E+00 7.1 0.00004794 -4911.6330447459 -2.34E-04
19 Broy./Diag. 0.40E+00 7.2 0.00004245 -4911.6328745089 1.70E-04
20 Broy./Diag. 0.40E+00 7.3 0.00002156 -4911.6330874202 -2.13E-04
21 Broy./Diag. 0.40E+00 7.3 0.00001891 -4911.6330697269 1.77E-05
22 Broy./Diag. 0.40E+00 7.5 0.00001261 -4911.6330787709 -9.04E-06
23 Broy./Diag. 0.40E+00 7.3 0.00001046 -4911.6330898445 -1.11E-05
24 Broy./Diag. 0.40E+00 7.5 0.00000950 -4911.6331131569 -2.33E-05
25 Broy./Diag. 0.40E+00 6.8 0.00000729 -4911.6330700843 4.31E-05
26 Broy./Diag. 0.40E+00 7.3 0.00000668 -4911.6331072001 -3.71E-05
27 Broy./Diag. 0.40E+00 6.8 0.00000530 -4911.6330922728 1.49E-05
28 Broy./Diag. 0.40E+00 7.2 0.00000359 -4911.6330906327 1.64E-06
29 Broy./Diag. 0.40E+00 7.3 0.00000336 -4911.6330929786 -2.35E-06
30 Broy./Diag. 0.40E+00 7.9 0.00000321 -4911.6330917559 1.22E-06
31 Broy./Diag. 0.40E+00 7.2 0.00000292 -4911.6330767198 1.50E-05
32 Broy./Diag. 0.40E+00 8.0 0.00000221 -4911.6330897139 -1.30E-05
33 Broy./Diag. 0.40E+00 7.9 0.00000176 -4911.6330807465 8.97E-06
34 Broy./Diag. 0.40E+00 8.1 0.00000127 -4911.6330800502 6.96E-07
35 Broy./Diag. 0.40E+00 10.6 0.00000132 -4911.6330793949 6.55E-07
36 Broy./Diag. 0.40E+00 12.5 0.00000128 -4911.6330774825 1.91E-06
37 Broy./Diag. 0.40E+00 8.7 0.00000096 -4911.6330723167 5.17E-06
*** SCF run converged in 37 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008146101169
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.75254289318173
Hartree energy: 1781.46837229348330
Exchange-correlation energy: -779.53325888846393
Electronic entropic energy: -0.23038759120622
Fermi energy: 0.08806652185810
Total energy: -4911.63307231667659
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.633073620587311
MD| ***************************************************************************
MD| Step number 210
MD| Time [fs] 420.000000
MD| Conserved quantity [hartree] -0.491117090175E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 287.349735 321.703207
MD| Energy drift per atom [K] 0.308688219477E+03 0.139160309100E+03
MD| Potential energy [hartree] -0.491163307362E+04 -0.491163030224E+04
MD| Kinetic energy [hartree] 0.462171874112E+00 0.377768745660E+00
MD| Temperature [K] 1231.579416 1006.664917
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.02293393 -4911.6301521759 -4.91E+03
2 Broy./Diag. 0.40E+00 6.8 0.03042255 -4911.6834624834 -5.33E-02
3 Broy./Diag. 0.40E+00 6.6 0.04011136 -4911.5620058226 1.21E-01
4 Broy./Diag. 0.40E+00 7.1 0.02390669 -4911.6607057154 -9.87E-02
5 Broy./Diag. 0.40E+00 7.3 0.00693270 -4911.6276458203 3.31E-02
6 Broy./Diag. 0.40E+00 7.1 0.00478230 -4911.6230970299 4.55E-03
7 Broy./Diag. 0.40E+00 7.3 0.00246324 -4911.6328369444 -9.74E-03
8 Broy./Diag. 0.40E+00 7.5 0.00147043 -4911.6315427709 1.29E-03
9 Broy./Diag. 0.40E+00 7.1 0.00053446 -4911.6315442885 -1.52E-06
10 Broy./Diag. 0.40E+00 7.0 0.00034526 -4911.6317250948 -1.81E-04
11 Broy./Diag. 0.40E+00 7.3 0.00018882 -4911.6319477998 -2.23E-04
12 Broy./Diag. 0.40E+00 6.7 0.00024374 -4911.6323899350 -4.42E-04
13 Broy./Diag. 0.40E+00 7.1 0.00024247 -4911.6322327770 1.57E-04
14 Broy./Diag. 0.40E+00 6.9 0.00017572 -4911.6331750294 -9.42E-04
15 Broy./Diag. 0.40E+00 7.2 0.00011326 -4911.6326918492 4.83E-04
16 Broy./Diag. 0.40E+00 7.4 0.00009836 -4911.6329771998 -2.85E-04
17 Broy./Diag. 0.40E+00 7.3 0.00003001 -4911.6333838395 -4.07E-04
18 Broy./Diag. 0.40E+00 7.8 0.00003522 -4911.6334245747 -4.07E-05
19 Broy./Diag. 0.40E+00 7.3 0.00004268 -4911.6333317325 9.28E-05
20 Broy./Diag. 0.40E+00 9.2 0.00002921 -4911.6335627023 -2.31E-04
21 Broy./Diag. 0.40E+00 8.1 0.00001640 -4911.6334806940 8.20E-05
22 Broy./Diag. 0.40E+00 9.3 0.00001921 -4911.6335071342 -2.64E-05
23 Broy./Diag. 0.40E+00 9.1 0.00000882 -4911.6335882243 -8.11E-05
24 Broy./Diag. 0.40E+00 7.2 0.00000653 -4911.6335564356 3.18E-05
25 Broy./Diag. 0.40E+00 7.3 0.00000543 -4911.6335250369 3.14E-05
26 Broy./Diag. 0.40E+00 7.1 0.00000572 -4911.6335627120 -3.77E-05
27 Broy./Diag. 0.40E+00 7.3 0.00000434 -4911.6335472289 1.55E-05
28 Broy./Diag. 0.40E+00 8.0 0.00000463 -4911.6335431336 4.10E-06
29 Broy./Diag. 0.40E+00 7.4 0.00000267 -4911.6335568061 -1.37E-05
30 Broy./Diag. 0.40E+00 7.3 0.00000211 -4911.6335460855 1.07E-05
31 Broy./Diag. 0.40E+00 7.3 0.00000284 -4911.6335371643 8.92E-06
32 Broy./Diag. 0.40E+00 6.9 0.00000151 -4911.6335462867 -9.12E-06
33 Broy./Diag. 0.40E+00 7.5 0.00000154 -4911.6335386817 7.61E-06
34 Broy./Diag. 0.40E+00 7.3 0.00000155 -4911.6335354102 3.27E-06
35 Broy./Diag. 0.40E+00 6.7 0.00000114 -4911.6335363825 -9.72E-07
36 Broy./Diag. 0.40E+00 7.0 0.00000074 -4911.6335330707 3.31E-06
*** SCF run converged in 36 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008144519398
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.74936675434583
Hartree energy: 1781.47030734067539
Exchange-correlation energy: -779.53254205892085
Electronic entropic energy: -0.23032404076819
Fermi energy: 0.08804259079863
Total energy: -4911.63353307067337
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.633528445762749
MD| ***************************************************************************
MD| Step number 211
MD| Time [fs] 422.000000
MD| Conserved quantity [hartree] -0.491118655551E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 274.337479 321.478725
MD| Energy drift per atom [K] 0.276168074924E+03 0.139809635005E+03
MD| Potential energy [hartree] -0.491163352845E+04 -0.491163031753E+04
MD| Kinetic energy [hartree] 0.446972934791E+00 0.378096727599E+00
MD| Temperature [K] 1191.077815 1007.538912
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.02090324 -4911.6293585159 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.03999322 -4911.6776284694 -4.83E-02
3 Broy./Diag. 0.40E+00 7.1 0.04900727 -4911.5617547465 1.16E-01
4 Broy./Diag. 0.40E+00 7.3 0.02642316 -4911.6466627236 -8.49E-02
5 Broy./Diag. 0.40E+00 7.3 0.00748315 -4911.6311719161 1.55E-02
6 Broy./Diag. 0.40E+00 7.0 0.00492111 -4911.6187694826 1.24E-02
7 Broy./Diag. 0.40E+00 7.5 0.00133313 -4911.6334061799 -1.46E-02
8 Broy./Diag. 0.40E+00 8.1 0.00105102 -4911.6274414907 5.96E-03
9 Broy./Diag. 0.40E+00 7.1 0.00053500 -4911.6316284357 -4.19E-03
10 Broy./Diag. 0.40E+00 7.1 0.00040842 -4911.6296068597 2.02E-03
11 Broy./Diag. 0.40E+00 7.0 0.00025409 -4911.6315967654 -1.99E-03
12 Broy./Diag. 0.40E+00 7.4 0.00030131 -4911.6313209859 2.76E-04
13 Broy./Diag. 0.40E+00 7.4 0.00011151 -4911.6314279239 -1.07E-04
14 Broy./Diag. 0.40E+00 7.3 0.00014371 -4911.6318897361 -4.62E-04
15 Broy./Diag. 0.40E+00 7.4 0.00012856 -4911.6321510186 -2.61E-04
16 Broy./Diag. 0.40E+00 7.3 0.00009875 -4911.6319263341 2.25E-04
17 Broy./Diag. 0.40E+00 7.2 0.00004467 -4911.6325426946 -6.16E-04
18 Broy./Diag. 0.40E+00 6.9 0.00005657 -4911.6324483578 9.43E-05
19 Broy./Diag. 0.40E+00 7.6 0.00003231 -4911.6324178384 3.05E-05
20 Broy./Diag. 0.40E+00 7.2 0.00001776 -4911.6325416899 -1.24E-04
21 Broy./Diag. 0.40E+00 7.3 0.00001847 -4911.6325628587 -2.12E-05
22 Broy./Diag. 0.40E+00 7.2 0.00001696 -4911.6325275931 3.53E-05
23 Broy./Diag. 0.40E+00 6.8 0.00001139 -4911.6326017518 -7.42E-05
24 Broy./Diag. 0.40E+00 7.1 0.00001078 -4911.6325760955 2.57E-05
25 Broy./Diag. 0.40E+00 7.3 0.00000831 -4911.6325646524 1.14E-05
26 Broy./Diag. 0.40E+00 6.7 0.00000410 -4911.6325851024 -2.04E-05
27 Broy./Diag. 0.40E+00 7.3 0.00000479 -4911.6325843859 7.17E-07
28 Broy./Diag. 0.40E+00 7.2 0.00000592 -4911.6325703612 1.40E-05
29 Broy./Diag. 0.40E+00 7.6 0.00000397 -4911.6325883849 -1.80E-05
30 Broy./Diag. 0.40E+00 6.9 0.00000319 -4911.6325751197 1.33E-05
31 Broy./Diag. 0.40E+00 6.9 0.00000323 -4911.6325696823 5.44E-06
32 Broy./Diag. 0.40E+00 7.5 0.00000154 -4911.6325728362 -3.15E-06
33 Broy./Diag. 0.40E+00 7.0 0.00000163 -4911.6325676540 5.18E-06
34 Broy./Diag. 0.40E+00 7.1 0.00000187 -4911.6325623737 5.28E-06
35 Broy./Diag. 0.40E+00 7.1 0.00000171 -4911.6325656343 -3.26E-06
36 Broy./Diag. 0.40E+00 7.3 0.00000111 -4911.6325588346 6.80E-06
37 Broy./Diag. 0.40E+00 7.7 0.00000135 -4911.6325573548 1.48E-06
38 Broy./Diag. 0.40E+00 6.9 0.00000068 -4911.6325582642 -9.09E-07
*** SCF run converged in 38 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999974 -0.0000000026
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008144560941
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.75384828932874
Hartree energy: 1781.46782383160280
Exchange-correlation energy: -779.53355224676307
Electronic entropic energy: -0.23033707463993
Fermi energy: 0.08802195946182
Total energy: -4911.63255826422119
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.632555735854112
MD| ***************************************************************************
MD| Step number 212
MD| Time [fs] 424.000000
MD| Conserved quantity [hartree] -0.491120560361E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 282.075244 321.292860
MD| Energy drift per atom [K] 0.236596322760E+03 0.140266175985E+03
MD| Potential energy [hartree] -0.491163255574E+04 -0.491163032809E+04
MD| Kinetic energy [hartree] 0.426952127232E+00 0.378327177597E+00
MD| Temperature [K] 1137.727069 1008.153007
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.6 0.01952994 -4911.6276685235 -4.91E+03
2 Broy./Diag. 0.40E+00 7.3 0.04458472 -4911.6958633135 -6.82E-02
3 Broy./Diag. 0.40E+00 7.3 0.05068445 -4911.5277369985 1.68E-01
4 Broy./Diag. 0.40E+00 6.9 0.02503010 -4911.6584174406 -1.31E-01
5 Broy./Diag. 0.40E+00 7.5 0.00647355 -4911.6320788632 2.63E-02
6 Broy./Diag. 0.40E+00 7.1 0.00452637 -4911.6149245279 1.72E-02
7 Broy./Diag. 0.40E+00 6.9 0.00214578 -4911.6312752286 -1.64E-02
8 Broy./Diag. 0.40E+00 6.9 0.00159217 -4911.6288931339 2.38E-03
9 Broy./Diag. 0.40E+00 7.7 0.00033982 -4911.6295083756 -6.15E-04
10 Broy./Diag. 0.40E+00 7.5 0.00037112 -4911.6285232283 9.85E-04
11 Broy./Diag. 0.40E+00 7.3 0.00020030 -4911.6296186495 -1.10E-03
12 Broy./Diag. 0.40E+00 7.3 0.00026004 -4911.6300752265 -4.57E-04
13 Broy./Diag. 0.40E+00 7.1 0.00010503 -4911.6296181585 4.57E-04
14 Broy./Diag. 0.40E+00 6.9 0.00015825 -4911.6299638112 -3.46E-04
15 Broy./Diag. 0.40E+00 6.9 0.00012416 -4911.6303625805 -3.99E-04
16 Broy./Diag. 0.40E+00 7.1 0.00005276 -4911.6301837216 1.79E-04
17 Broy./Diag. 0.40E+00 7.0 0.00002946 -4911.6303483552 -1.65E-04
18 Broy./Diag. 0.40E+00 6.6 0.00004865 -4911.6305108149 -1.62E-04
19 Broy./Diag. 0.40E+00 7.1 0.00002907 -4911.6303775227 1.33E-04
20 Broy./Diag. 0.40E+00 7.5 0.00001838 -4911.6305011465 -1.24E-04
21 Broy./Diag. 0.40E+00 7.1 0.00001763 -4911.6305312069 -3.01E-05
22 Broy./Diag. 0.40E+00 7.3 0.00001127 -4911.6305007941 3.04E-05
23 Broy./Diag. 0.40E+00 7.5 0.00000795 -4911.6305246658 -2.39E-05
24 Broy./Diag. 0.40E+00 7.2 0.00000750 -4911.6305416795 -1.70E-05
25 Broy./Diag. 0.40E+00 7.8 0.00000564 -4911.6305100286 3.17E-05
26 Broy./Diag. 0.40E+00 7.5 0.00000433 -4911.6305332294 -2.32E-05
27 Broy./Diag. 0.40E+00 8.2 0.00000486 -4911.6305245537 8.68E-06
28 Broy./Diag. 0.40E+00 7.3 0.00000391 -4911.6305167077 7.85E-06
29 Broy./Diag. 0.40E+00 7.1 0.00000278 -4911.6305222783 -5.57E-06
30 Broy./Diag. 0.40E+00 7.2 0.00000186 -4911.6305176997 4.58E-06
31 Broy./Diag. 0.40E+00 7.2 0.00000222 -4911.6305071986 1.05E-05
32 Broy./Diag. 0.40E+00 6.9 0.00000132 -4911.6305136289 -6.43E-06
33 Broy./Diag. 0.40E+00 6.5 0.00000150 -4911.6305057038 7.93E-06
34 Broy./Diag. 0.40E+00 7.1 0.00000142 -4911.6305047891 9.15E-07
35 Broy./Diag. 0.40E+00 7.9 0.00000117 -4911.6305062165 -1.43E-06
36 Broy./Diag. 0.40E+00 6.9 0.00000077 -4911.6305018446 4.37E-06
*** SCF run converged in 36 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008146032372
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.76822114769584
Hartree energy: 1781.45942782795464
Exchange-correlation energy: -779.53741077262112
Electronic entropic energy: -0.23039898890732
Fermi energy: 0.08801860634240
Total energy: -4911.63050184463373
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.630501167276634
MD| ***************************************************************************
MD| Step number 213
MD| Time [fs] 426.000000
MD| Conserved quantity [hartree] -0.491122213501E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 268.114253 321.043195
MD| Energy drift per atom [K] 0.202252925082E+03 0.140557193586E+03
MD| Potential energy [hartree] -0.491163050117E+04 -0.491163032890E+04
MD| Kinetic energy [hartree] 0.408366160451E+00 0.378468205686E+00
MD| Temperature [K] 1088.199836 1008.528813
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.01782414 -4911.6252580408 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.04132412 -4911.7140503582 -8.88E-02
3 Broy./Diag. 0.40E+00 7.0 0.04712837 -4911.4943275700 2.20E-01
4 Broy./Diag. 0.40E+00 7.1 0.02384086 -4911.6929238483 -1.99E-01
5 Broy./Diag. 0.40E+00 6.9 0.00687988 -4911.6204483200 7.25E-02
6 Broy./Diag. 0.40E+00 7.1 0.00376881 -4911.6226563968 -2.21E-03
7 Broy./Diag. 0.40E+00 7.2 0.00272179 -4911.6275965266 -4.94E-03
8 Broy./Diag. 0.40E+00 7.3 0.00160631 -4911.6293002569 -1.70E-03
9 Broy./Diag. 0.40E+00 7.6 0.00025967 -4911.6278505523 1.45E-03
10 Broy./Diag. 0.40E+00 7.4 0.00031463 -4911.6258516607 2.00E-03
11 Broy./Diag. 0.40E+00 7.5 0.00019794 -4911.6283796099 -2.53E-03
12 Broy./Diag. 0.40E+00 7.4 0.00020986 -4911.6277716944 6.08E-04
13 Broy./Diag. 0.40E+00 7.3 0.00011169 -4911.6273988348 3.73E-04
14 Broy./Diag. 0.40E+00 7.3 0.00013669 -4911.6275618314 -1.63E-04
15 Broy./Diag. 0.40E+00 7.8 0.00008577 -4911.6278669750 -3.05E-04
16 Broy./Diag. 0.40E+00 7.3 0.00006013 -4911.6275656929 3.01E-04
17 Broy./Diag. 0.40E+00 7.5 0.00002904 -4911.6278233605 -2.58E-04
18 Broy./Diag. 0.40E+00 6.8 0.00003901 -4911.6278565579 -3.32E-05
19 Broy./Diag. 0.40E+00 7.3 0.00002249 -4911.6277738675 8.27E-05
20 Broy./Diag. 0.40E+00 6.8 0.00002266 -4911.6277935658 -1.97E-05
21 Broy./Diag. 0.40E+00 7.0 0.00001429 -4911.6278903556 -9.68E-05
22 Broy./Diag. 0.40E+00 7.1 0.00000796 -4911.6278204958 6.99E-05
23 Broy./Diag. 0.40E+00 7.3 0.00000681 -4911.6278290168 -8.52E-06
24 Broy./Diag. 0.40E+00 7.1 0.00000754 -4911.6278457249 -1.67E-05
25 Broy./Diag. 0.40E+00 7.1 0.00000509 -4911.6278237811 2.19E-05
26 Broy./Diag. 0.40E+00 7.2 0.00000530 -4911.6278226899 1.09E-06
27 Broy./Diag. 0.40E+00 7.1 0.00000442 -4911.6278392381 -1.65E-05
28 Broy./Diag. 0.40E+00 7.1 0.00000286 -4911.6278149296 2.43E-05
29 Broy./Diag. 0.40E+00 7.4 0.00000217 -4911.6278138093 1.12E-06
30 Broy./Diag. 0.40E+00 7.2 0.00000217 -4911.6278161581 -2.35E-06
31 Broy./Diag. 0.40E+00 7.1 0.00000188 -4911.6278088436 7.31E-06
32 Broy./Diag. 0.40E+00 7.1 0.00000168 -4911.6278072699 1.57E-06
33 Broy./Diag. 0.40E+00 7.4 0.00000168 -4911.6278083967 -1.13E-06
34 Broy./Diag. 0.40E+00 7.1 0.00000109 -4911.6278021353 6.26E-06
35 Broy./Diag. 0.40E+00 7.5 0.00000104 -4911.6278034154 -1.28E-06
36 Broy./Diag. 0.40E+00 6.9 0.00000065 -4911.6278021444 1.27E-06
*** SCF run converged in 36 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008148486541
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.79076828808593
Hartree energy: 1781.44612120001398
Exchange-correlation energy: -779.54384822344127
Electronic entropic energy: -0.23050237884608
Fermi energy: 0.08803186677318
Total energy: -4911.62780214437589
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.627804889531035
MD| ***************************************************************************
MD| Step number 214
MD| Time [fs] 428.000000
MD| Conserved quantity [hartree] -0.491122374445E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 267.977327 320.795223
MD| Energy drift per atom [K] 0.198909368761E+03 0.140829867302E+03
MD| Potential energy [hartree] -0.491162780489E+04 -0.491163031711E+04
MD| Kinetic energy [hartree] 0.404060442035E+00 0.378587795575E+00
MD| Temperature [K] 1076.726108 1008.847492
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.01682618 -4911.6223957154 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.03709945 -4911.7155341491 -9.31E-02
3 Broy./Diag. 0.40E+00 6.9 0.04221891 -4911.4819588716 2.34E-01
4 Broy./Diag. 0.40E+00 7.5 0.02111416 -4911.7007569908 -2.19E-01
5 Broy./Diag. 0.40E+00 7.5 0.00698621 -4911.6126704732 8.81E-02
6 Broy./Diag. 0.40E+00 6.9 0.00354907 -4911.6298402456 -1.72E-02
7 Broy./Diag. 0.40E+00 7.8 0.00221126 -4911.6221336117 7.71E-03
8 Broy./Diag. 0.40E+00 7.5 0.00159042 -4911.6318621265 -9.73E-03
9 Broy./Diag. 0.40E+00 6.9 0.00029242 -4911.6240766087 7.79E-03
10 Broy./Diag. 0.40E+00 7.3 0.00024751 -4911.6234382171 6.38E-04
11 Broy./Diag. 0.40E+00 7.8 0.00015094 -4911.6252589427 -1.82E-03
12 Broy./Diag. 0.40E+00 7.2 0.00019006 -4911.6249513214 3.08E-04
13 Broy./Diag. 0.40E+00 7.5 0.00008242 -4911.6242846080 6.67E-04
14 Broy./Diag. 0.40E+00 7.5 0.00011173 -4911.6251178266 -8.33E-04
15 Broy./Diag. 0.40E+00 7.1 0.00008271 -4911.6242810903 8.37E-04
16 Broy./Diag. 0.40E+00 6.9 0.00004208 -4911.6245439531 -2.63E-04
17 Broy./Diag. 0.40E+00 6.8 0.00002996 -4911.6249096238 -3.66E-04
18 Broy./Diag. 0.40E+00 7.5 0.00002976 -4911.6247701826 1.39E-04
19 Broy./Diag. 0.40E+00 6.9 0.00001807 -4911.6246859361 8.42E-05
20 Broy./Diag. 0.40E+00 7.5 0.00002052 -4911.6248324544 -1.47E-04
21 Broy./Diag. 0.40E+00 7.4 0.00001422 -4911.6246976957 1.35E-04
22 Broy./Diag. 0.40E+00 7.1 0.00000622 -4911.6247598678 -6.22E-05
23 Broy./Diag. 0.40E+00 7.7 0.00000684 -4911.6247948455 -3.50E-05
24 Broy./Diag. 0.40E+00 7.1 0.00000538 -4911.6247595981 3.52E-05
25 Broy./Diag. 0.40E+00 7.0 0.00000411 -4911.6247379549 2.16E-05
26 Broy./Diag. 0.40E+00 7.3 0.00000466 -4911.6247620342 -2.41E-05
27 Broy./Diag. 0.40E+00 7.1 0.00000399 -4911.6247288620 3.32E-05
28 Broy./Diag. 0.40E+00 7.4 0.00000226 -4911.6247448200 -1.60E-05
29 Broy./Diag. 0.40E+00 7.3 0.00000222 -4911.6247459069 -1.09E-06
30 Broy./Diag. 0.40E+00 7.1 0.00000149 -4911.6247371891 8.72E-06
31 Broy./Diag. 0.40E+00 6.9 0.00000138 -4911.6247292811 7.91E-06
32 Broy./Diag. 0.40E+00 7.3 0.00000132 -4911.6247362631 -6.98E-06
33 Broy./Diag. 0.40E+00 7.5 0.00000124 -4911.6247274081 8.86E-06
34 Broy./Diag. 0.40E+00 7.0 0.00000090 -4911.6247309220 -3.51E-06
*** SCF run converged in 34 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008151802442
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.81504001683516
Hartree energy: 1781.43196431764363
Exchange-correlation energy: -779.55074621834501
Electronic entropic energy: -0.23064804682225
Fermi energy: 0.08804627501182
Total energy: -4911.62473092199434
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.624732046210738
MD| ***************************************************************************
MD| Step number 215
MD| Time [fs] 430.000000
MD| Conserved quantity [hartree] -0.491122502565E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 254.896166 320.488716
MD| Energy drift per atom [K] 0.196247713167E+03 0.141087624724E+03
MD| Potential energy [hartree] -0.491162473205E+04 -0.491163029113E+04
MD| Kinetic energy [hartree] 0.399706395005E+00 0.378686021619E+00
MD| Temperature [K] 1065.123596 1009.109242
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.01557177 -4911.6194989977 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.03680695 -4911.7007272800 -8.12E-02
3 Broy./Diag. 0.40E+00 6.7 0.03953233 -4911.4891331149 2.12E-01
4 Broy./Diag. 0.40E+00 7.1 0.01798839 -4911.6820604606 -1.93E-01
5 Broy./Diag. 0.40E+00 7.0 0.00515447 -4911.6122035626 6.99E-02
6 Broy./Diag. 0.40E+00 7.5 0.00322234 -4911.6259050281 -1.37E-02
7 Broy./Diag. 0.40E+00 7.3 0.00234122 -4911.6167339363 9.17E-03
8 Broy./Diag. 0.40E+00 7.1 0.00140505 -4911.6290944158 -1.24E-02
9 Broy./Diag. 0.40E+00 7.5 0.00027710 -4911.6211953873 7.90E-03
10 Broy./Diag. 0.40E+00 7.3 0.00031277 -4911.6191822695 2.01E-03
11 Broy./Diag. 0.40E+00 7.5 0.00021058 -4911.6217364861 -2.55E-03
12 Broy./Diag. 0.40E+00 7.1 0.00014963 -4911.6216101161 1.26E-04
13 Broy./Diag. 0.40E+00 7.9 0.00007146 -4911.6210456098 5.65E-04
14 Broy./Diag. 0.40E+00 6.9 0.00008749 -4911.6216060800 -5.60E-04
15 Broy./Diag. 0.40E+00 6.9 0.00005996 -4911.6212015647 4.05E-04
16 Broy./Diag. 0.40E+00 7.3 0.00006282 -4911.6213291195 -1.28E-04
17 Broy./Diag. 0.40E+00 6.9 0.00004144 -4911.6214828044 -1.54E-04
18 Broy./Diag. 0.40E+00 7.3 0.00002340 -4911.6215217886 -3.90E-05
19 Broy./Diag. 0.40E+00 7.0 0.00001522 -4911.6214243420 9.74E-05
20 Broy./Diag. 0.40E+00 7.5 0.00001185 -4911.6215096219 -8.53E-05
21 Broy./Diag. 0.40E+00 7.1 0.00000770 -4911.6215004952 9.13E-06
22 Broy./Diag. 0.40E+00 7.0 0.00000909 -4911.6214826040 1.79E-05
23 Broy./Diag. 0.40E+00 7.1 0.00000942 -4911.6215096830 -2.71E-05
24 Broy./Diag. 0.40E+00 7.2 0.00000590 -4911.6215137476 -4.06E-06
25 Broy./Diag. 0.40E+00 7.8 0.00000368 -4911.6214770989 3.66E-05
26 Broy./Diag. 0.40E+00 7.5 0.00000337 -4911.6215000583 -2.30E-05
27 Broy./Diag. 0.40E+00 7.3 0.00000234 -4911.6214952252 4.83E-06
28 Broy./Diag. 0.40E+00 7.3 0.00000314 -4911.6214848241 1.04E-05
29 Broy./Diag. 0.40E+00 6.9 0.00000316 -4911.6214881697 -3.35E-06
30 Broy./Diag. 0.40E+00 7.3 0.00000208 -4911.6214884971 -3.27E-07
31 Broy./Diag. 0.40E+00 7.1 0.00000129 -4911.6214758361 1.27E-05
32 Broy./Diag. 0.40E+00 7.4 0.00000122 -4911.6214810864 -5.25E-06
33 Broy./Diag. 0.40E+00 6.6 0.00000096 -4911.6214803052 7.81E-07
*** SCF run converged in 33 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008155604365
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.83573066115696
Hartree energy: 1781.42047307520306
Exchange-correlation energy: -779.55653070430094
Electronic entropic energy: -0.23081237936071
Fermi energy: 0.08805078122376
Total energy: -4911.62148030523713
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.621476033861654
MD| ***************************************************************************
MD| Step number 216
MD| Time [fs] 432.000000
MD| Conserved quantity [hartree] -0.491122585541E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 246.384666 320.145642
MD| Energy drift per atom [K] 0.194523916544E+03 0.141335014964E+03
MD| Potential energy [hartree] -0.491162147603E+04 -0.491163025032E+04
MD| Kinetic energy [hartree] 0.395620622926E+00 0.378764422551E+00
MD| Temperature [K] 1054.235974 1009.318162
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.01302245 -4911.6171183893 -4.91E+03
2 Broy./Diag. 0.40E+00 7.3 0.03265060 -4911.6780073054 -6.09E-02
3 Broy./Diag. 0.40E+00 7.5 0.03489016 -4911.5232797147 1.55E-01
4 Broy./Diag. 0.40E+00 7.1 0.01492040 -4911.6617589691 -1.38E-01
5 Broy./Diag. 0.40E+00 7.1 0.00583997 -4911.6136920754 4.81E-02
6 Broy./Diag. 0.40E+00 7.3 0.00480684 -4911.6204745703 -6.78E-03
7 Broy./Diag. 0.40E+00 7.0 0.00215453 -4911.6152117565 5.26E-03
8 Broy./Diag. 0.40E+00 7.1 0.00097497 -4911.6229995922 -7.79E-03
9 Broy./Diag. 0.40E+00 7.6 0.00026103 -4911.6189123429 4.09E-03
10 Broy./Diag. 0.40E+00 7.2 0.00021300 -4911.6169105633 2.00E-03
11 Broy./Diag. 0.40E+00 7.2 0.00009134 -4911.6191525818 -2.24E-03
12 Broy./Diag. 0.40E+00 7.0 0.00009541 -4911.6186942703 4.58E-04
13 Broy./Diag. 0.40E+00 6.9 0.00008311 -4911.6184243637 2.70E-04
14 Broy./Diag. 0.40E+00 6.9 0.00007056 -4911.6189460652 -5.22E-04
15 Broy./Diag. 0.40E+00 7.2 0.00004801 -4911.6184687956 4.77E-04
16 Broy./Diag. 0.40E+00 7.1 0.00003145 -4911.6185652235 -9.64E-05
17 Broy./Diag. 0.40E+00 7.2 0.00001854 -4911.6188835919 -3.18E-04
18 Broy./Diag. 0.40E+00 7.4 0.00001590 -4911.6187513285 1.32E-04
19 Broy./Diag. 0.40E+00 7.3 0.00001527 -4911.6187233982 2.79E-05
20 Broy./Diag. 0.40E+00 6.5 0.00001217 -4911.6188097761 -8.64E-05
21 Broy./Diag. 0.40E+00 8.4 0.00000839 -4911.6187394762 7.03E-05
22 Broy./Diag. 0.40E+00 8.5 0.00000456 -4911.6187678945 -2.84E-05
23 Broy./Diag. 0.40E+00 9.2 0.00000402 -4911.6187913791 -2.35E-05
24 Broy./Diag. 0.40E+00 9.6 0.00000375 -4911.6187694152 2.20E-05
25 Broy./Diag. 0.40E+00 12.1 0.00000307 -4911.6187627622 6.65E-06
26 Broy./Diag. 0.40E+00 8.3 0.00000251 -4911.6187761536 -1.34E-05
27 Broy./Diag. 0.40E+00 7.0 0.00000207 -4911.6187639526 1.22E-05
28 Broy./Diag. 0.40E+00 7.6 0.00000205 -4911.6187661047 -2.15E-06
29 Broy./Diag. 0.40E+00 7.0 0.00000173 -4911.6187683545 -2.25E-06
30 Broy./Diag. 0.40E+00 7.7 0.00000097 -4911.6187650370 3.32E-06
*** SCF run converged in 30 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008158844458
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.85516503117969
Hartree energy: 1781.40958533716821
Exchange-correlation energy: -779.56219544123530
Electronic entropic energy: -0.23097903071595
Fermi energy: 0.08805633968024
Total energy: -4911.61876503702752
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.618758727558088
MD| ***************************************************************************
MD| Step number 217
MD| Time [fs] 434.000000
MD| Conserved quantity [hartree] -0.491123573838E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 236.435623 319.759881
MD| Energy drift per atom [K] 0.173992395259E+03 0.141485509804E+03
MD| Potential energy [hartree] -0.491161875873E+04 -0.491163019737E+04
MD| Kinetic energy [hartree] 0.383020347056E+00 0.378784035107E+00
MD| Temperature [K] 1020.659200 1009.370425
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.01364363 -4911.6150261079 -4.91E+03
2 Broy./Diag. 0.40E+00 7.3 0.03209220 -4911.6756035076 -6.06E-02
3 Broy./Diag. 0.40E+00 7.1 0.03136110 -4911.5117923580 1.64E-01
4 Broy./Diag. 0.40E+00 7.0 0.01013546 -4911.6509112277 -1.39E-01
5 Broy./Diag. 0.40E+00 7.3 0.00701848 -4911.6175049965 3.34E-02
6 Broy./Diag. 0.40E+00 7.1 0.00416996 -4911.6118097386 5.70E-03
7 Broy./Diag. 0.40E+00 7.1 0.00152395 -4911.6121070906 -2.97E-04
8 Broy./Diag. 0.40E+00 7.1 0.00080170 -4911.6218164250 -9.71E-03
9 Broy./Diag. 0.40E+00 6.9 0.00049594 -4911.6160283434 5.79E-03
10 Broy./Diag. 0.40E+00 6.9 0.00040478 -4911.6152290214 7.99E-04
11 Broy./Diag. 0.40E+00 7.1 0.00014014 -4911.6161184991 -8.89E-04
12 Broy./Diag. 0.40E+00 7.1 0.00010887 -4911.6163752521 -2.57E-04
13 Broy./Diag. 0.40E+00 7.4 0.00013513 -4911.6161208567 2.54E-04
14 Broy./Diag. 0.40E+00 8.2 0.00009992 -4911.6161280307 -7.17E-06
15 Broy./Diag. 0.40E+00 7.1 0.00004287 -4911.6164626306 -3.35E-04
16 Broy./Diag. 0.40E+00 10.9 0.00004596 -4911.6161597567 3.03E-04
17 Broy./Diag. 0.40E+00 7.7 0.00002511 -4911.6164743735 -3.15E-04
18 Broy./Diag. 0.40E+00 10.9 0.00001832 -4911.6165324390 -5.81E-05
19 Broy./Diag. 0.40E+00 7.6 0.00002327 -4911.6164711673 6.13E-05
20 Broy./Diag. 0.40E+00 6.9 0.00001858 -4911.6164646002 6.57E-06
21 Broy./Diag. 0.40E+00 6.9 0.00000743 -4911.6165376290 -7.30E-05
22 Broy./Diag. 0.40E+00 7.2 0.00000776 -4911.6164881294 4.95E-05
23 Broy./Diag. 0.40E+00 7.0 0.00000388 -4911.6165189432 -3.08E-05
24 Broy./Diag. 0.40E+00 8.4 0.00000369 -4911.6165291243 -1.02E-05
25 Broy./Diag. 0.40E+00 7.1 0.00000457 -4911.6165062710 2.29E-05
26 Broy./Diag. 0.40E+00 6.9 0.00000466 -4911.6165102134 -3.94E-06
27 Broy./Diag. 0.40E+00 7.2 0.00000196 -4911.6165264780 -1.63E-05
28 Broy./Diag. 0.40E+00 7.2 0.00000267 -4911.6165100728 1.64E-05
29 Broy./Diag. 0.40E+00 7.8 0.00000138 -4911.6165179094 -7.84E-06
30 Broy./Diag. 0.40E+00 6.9 0.00000120 -4911.6165191657 -1.26E-06
31 Broy./Diag. 0.40E+00 7.1 0.00000114 -4911.6165084882 1.07E-05
32 Broy./Diag. 0.40E+00 7.7 0.00000135 -4911.6165103866 -1.90E-06
33 Broy./Diag. 0.40E+00 7.4 0.00000086 -4911.6165134981 -3.11E-06
*** SCF run converged in 33 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008162247718
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.87284367935899
Hartree energy: 1781.39971062561744
Exchange-correlation energy: -779.56755646985914
Electronic entropic energy: -0.23117042636610
Fermi energy: 0.08805994387476
Total energy: -4911.61651349810836
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.616506192440283
MD| ***************************************************************************
MD| Step number 218
MD| Time [fs] 436.000000
MD| Conserved quantity [hartree] -0.491122821042E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 254.846319 319.462113
MD| Energy drift per atom [K] 0.189631474965E+03 0.141706362856E+03
MD| Potential energy [hartree] -0.491161650619E+04 -0.491163013456E+04
MD| Kinetic energy [hartree] 0.388295775728E+00 0.378827666944E+00
MD| Temperature [K] 1034.716978 1009.486693
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.01026355 -4911.6135754098 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.03003247 -4911.6659347881 -5.24E-02
3 Broy./Diag. 0.40E+00 7.7 0.02691433 -4911.5204136262 1.46E-01
4 Broy./Diag. 0.40E+00 7.2 0.00858117 -4911.6336826264 -1.13E-01
5 Broy./Diag. 0.40E+00 7.0 0.00634132 -4911.6233286011 1.04E-02
6 Broy./Diag. 0.40E+00 7.5 0.00379287 -4911.6067349140 1.66E-02
7 Broy./Diag. 0.40E+00 7.4 0.00162074 -4911.6079785633 -1.24E-03
8 Broy./Diag. 0.40E+00 6.8 0.00072647 -4911.6219941267 -1.40E-02
9 Broy./Diag. 0.40E+00 7.1 0.00054122 -4911.6138398613 8.15E-03
10 Broy./Diag. 0.40E+00 7.5 0.00042208 -4911.6138138944 2.60E-05
11 Broy./Diag. 0.40E+00 7.0 0.00014836 -4911.6143918219 -5.78E-04
12 Broy./Diag. 0.40E+00 6.8 0.00014648 -4911.6144346985 -4.29E-05
13 Broy./Diag. 0.40E+00 7.0 0.00013750 -4911.6144093865 2.53E-05
14 Broy./Diag. 0.40E+00 7.4 0.00008607 -4911.6144286765 -1.93E-05
15 Broy./Diag. 0.40E+00 7.1 0.00005847 -4911.6149049373 -4.76E-04
16 Broy./Diag. 0.40E+00 7.4 0.00003923 -4911.6145376037 3.67E-04
17 Broy./Diag. 0.40E+00 6.9 0.00004054 -4911.6148632673 -3.26E-04
18 Broy./Diag. 0.40E+00 7.0 0.00003439 -4911.6148958541 -3.26E-05
19 Broy./Diag. 0.40E+00 6.6 0.00001844 -4911.6149451459 -4.93E-05
20 Broy./Diag. 0.40E+00 7.5 0.00000992 -4911.6148954954 4.97E-05
21 Broy./Diag. 0.40E+00 7.1 0.00001068 -4911.6149846821 -8.92E-05
22 Broy./Diag. 0.40E+00 7.2 0.00000566 -4911.6149448777 3.98E-05
23 Broy./Diag. 0.40E+00 7.1 0.00000703 -4911.6149610994 -1.62E-05
24 Broy./Diag. 0.40E+00 7.4 0.00000544 -4911.6149784158 -1.73E-05
25 Broy./Diag. 0.40E+00 7.1 0.00000416 -4911.6149742799 4.14E-06
26 Broy./Diag. 0.40E+00 7.1 0.00000290 -4911.6149577864 1.65E-05
27 Broy./Diag. 0.40E+00 7.5 0.00000233 -4911.6149820055 -2.42E-05
28 Broy./Diag. 0.40E+00 7.1 0.00000163 -4911.6149703767 1.16E-05
29 Broy./Diag. 0.40E+00 7.3 0.00000196 -4911.6149695516 8.25E-07
30 Broy./Diag. 0.40E+00 7.3 0.00000175 -4911.6149740300 -4.48E-06
31 Broy./Diag. 0.40E+00 7.1 0.00000125 -4911.6149696109 4.42E-06
32 Broy./Diag. 0.40E+00 7.2 0.00000100 -4911.6149630470 6.56E-06
33 Broy./Diag. 0.40E+00 7.3 0.00000074 -4911.6149696800 -6.63E-06
*** SCF run converged in 33 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008165795642
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.88626746628779
Hartree energy: 1781.39255704957145
Exchange-correlation energy: -779.57207751091198
Electronic entropic energy: -0.23137581973751
Fermi energy: 0.08805422779664
Total energy: -4911.61496968001666
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.614960957596850
MD| ***************************************************************************
MD| Step number 219
MD| Time [fs] 438.000000
MD| Conserved quantity [hartree] -0.491122187144E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 244.398420 319.119356
MD| Energy drift per atom [K] 0.202800478547E+03 0.141985331420E+03
MD| Potential energy [hartree] -0.491161496096E+04 -0.491163006528E+04
MD| Kinetic energy [hartree] 0.393089518879E+00 0.378892789556E+00
MD| Temperature [K] 1047.491177 1009.660230
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.01228789 -4911.6130077791 -4.91E+03
2 Broy./Diag. 0.40E+00 7.5 0.02429073 -4911.6358926332 -2.29E-02
3 Broy./Diag. 0.40E+00 7.3 0.02508255 -4911.5841480057 5.17E-02
4 Broy./Diag. 0.40E+00 7.0 0.01280378 -4911.6111192305 -2.70E-02
5 Broy./Diag. 0.40E+00 7.4 0.00573555 -4911.6229440505 -1.18E-02
6 Broy./Diag. 0.40E+00 7.5 0.00360467 -4911.6063744345 1.66E-02
7 Broy./Diag. 0.40E+00 7.1 0.00141603 -4911.6085853059 -2.21E-03
8 Broy./Diag. 0.40E+00 7.3 0.00079201 -4911.6235862195 -1.50E-02
9 Broy./Diag. 0.40E+00 7.5 0.00052873 -4911.6132124005 1.04E-02
10 Broy./Diag. 0.40E+00 7.1 0.00040519 -4911.6137758382 -5.63E-04
11 Broy./Diag. 0.40E+00 7.4 0.00013678 -4911.6141354842 -3.60E-04
12 Broy./Diag. 0.40E+00 7.3 0.00012680 -4911.6143195814 -1.84E-04
13 Broy./Diag. 0.40E+00 7.1 0.00011697 -4911.6140728358 2.47E-04
14 Broy./Diag. 0.40E+00 7.2 0.00008273 -4911.6140407491 3.21E-05
15 Broy./Diag. 0.40E+00 6.9 0.00004645 -4911.6145861930 -5.45E-04
16 Broy./Diag. 0.40E+00 7.5 0.00006429 -4911.6141204499 4.66E-04
17 Broy./Diag. 0.40E+00 6.9 0.00005756 -4911.6144182534 -2.98E-04
18 Broy./Diag. 0.40E+00 7.1 0.00003595 -4911.6144457491 -2.75E-05
19 Broy./Diag. 0.40E+00 6.8 0.00002652 -4911.6144901655 -4.44E-05
20 Broy./Diag. 0.40E+00 7.2 0.00002404 -4911.6144486870 4.15E-05
21 Broy./Diag. 0.40E+00 6.9 0.00001421 -4911.6144044438 4.42E-05
22 Broy./Diag. 0.40E+00 6.9 0.00001214 -4911.6145233762 -1.19E-04
23 Broy./Diag. 0.40E+00 7.4 0.00001388 -4911.6144446771 7.87E-05
24 Broy./Diag. 0.40E+00 7.5 0.00000989 -4911.6144773591 -3.27E-05
25 Broy./Diag. 0.40E+00 7.1 0.00000633 -4911.6144757851 1.57E-06
26 Broy./Diag. 0.40E+00 6.9 0.00000671 -4911.6144895412 -1.38E-05
27 Broy./Diag. 0.40E+00 7.3 0.00000458 -4911.6144915946 -2.05E-06
28 Broy./Diag. 0.40E+00 6.9 0.00000274 -4911.6144615638 3.00E-05
29 Broy./Diag. 0.40E+00 7.1 0.00000483 -4911.6144895206 -2.80E-05
30 Broy./Diag. 0.40E+00 6.8 0.00000369 -4911.6144781007 1.14E-05
31 Broy./Diag. 0.40E+00 7.8 0.00000215 -4911.6144809134 -2.81E-06
32 Broy./Diag. 0.40E+00 7.1 0.00000257 -4911.6144761751 4.74E-06
33 Broy./Diag. 0.40E+00 7.1 0.00000171 -4911.6144769202 -7.45E-07
34 Broy./Diag. 0.40E+00 7.2 0.00000101 -4911.6144856699 -8.75E-06
35 Broy./Diag. 0.40E+00 7.4 0.00000169 -4911.6144757238 9.95E-06
36 Broy./Diag. 0.40E+00 7.3 0.00000161 -4911.6144799024 -4.18E-06
37 Broy./Diag. 0.40E+00 7.0 0.00000084 -4911.6144779546 1.95E-06
*** SCF run converged in 37 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008169552316
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.89863863948540
Hartree energy: 1781.38586017886382
Exchange-correlation energy: -779.57707505914868
Electronic entropic energy: -0.23156090907614
Fermi energy: 0.08805311657679
Total energy: -4911.61447795455024
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.614476720013954
MD| ***************************************************************************
MD| Step number 220
MD| Time [fs] 440.000000
MD| Conserved quantity [hartree] -0.491120099300E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 274.429832 318.916222
MD| Energy drift per atom [K] 0.246174704957E+03 0.142458919482E+03
MD| Potential energy [hartree] -0.491161447672E+04 -0.491162999442E+04
MD| Kinetic energy [hartree] 0.413483722482E+00 0.379050021069E+00
MD| Temperature [K] 1101.836936 1010.079215
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 7.1 0.01266574 -4911.6128333113 -4.91E+03
2 Broy./Diag. 0.40E+00 6.7 0.02621171 -4911.6385604226 -2.57E-02
3 Broy./Diag. 0.40E+00 7.5 0.03337690 -4911.5759163187 6.26E-02
4 Broy./Diag. 0.40E+00 7.4 0.01590475 -4911.6194064029 -4.35E-02
5 Broy./Diag. 0.40E+00 7.1 0.00542694 -4911.6192573604 1.49E-04
6 Broy./Diag. 0.40E+00 7.5 0.00315370 -4911.6058515585 1.34E-02
7 Broy./Diag. 0.40E+00 6.6 0.00115466 -4911.6114287457 -5.58E-03
8 Broy./Diag. 0.40E+00 7.3 0.00076173 -4911.6214612436 -1.00E-02
9 Broy./Diag. 0.40E+00 7.4 0.00045395 -4911.6129386543 8.52E-03
10 Broy./Diag. 0.40E+00 7.3 0.00036000 -4911.6145604382 -1.62E-03
11 Broy./Diag. 0.40E+00 7.1 0.00009847 -4911.6140360282 5.24E-04
12 Broy./Diag. 0.40E+00 7.4 0.00012214 -4911.6140735008 -3.75E-05
13 Broy./Diag. 0.40E+00 7.3 0.00006354 -4911.6143385573 -2.65E-04
14 Broy./Diag. 0.40E+00 7.5 0.00007461 -4911.6144287392 -9.02E-05
15 Broy./Diag. 0.40E+00 7.4 0.00006454 -4911.6139839943 4.45E-04
16 Broy./Diag. 0.40E+00 6.7 0.00005050 -4911.6144812673 -4.97E-04
17 Broy./Diag. 0.40E+00 7.6 0.00003748 -4911.6144070915 7.42E-05
18 Broy./Diag. 0.40E+00 7.4 0.00001557 -4911.6144410479 -3.40E-05
19 Broy./Diag. 0.40E+00 7.2 0.00001132 -4911.6144139008 2.71E-05
20 Broy./Diag. 0.40E+00 7.5 0.00000994 -4911.6144864038 -7.25E-05
21 Broy./Diag. 0.40E+00 6.6 0.00000626 -4911.6144218703 6.45E-05
22 Broy./Diag. 0.40E+00 7.2 0.00000722 -4911.6144758514 -5.40E-05
23 Broy./Diag. 0.40E+00 6.8 0.00000552 -4911.6144584053 1.74E-05
24 Broy./Diag. 0.40E+00 6.9 0.00000316 -4911.6144598860 -1.48E-06
25 Broy./Diag. 0.40E+00 7.5 0.00000261 -4911.6144486727 1.12E-05
26 Broy./Diag. 0.40E+00 7.3 0.00000184 -4911.6144649419 -1.63E-05
27 Broy./Diag. 0.40E+00 7.5 0.00000224 -4911.6144504009 1.45E-05
28 Broy./Diag. 0.40E+00 7.1 0.00000268 -4911.6144588760 -8.48E-06
29 Broy./Diag. 0.40E+00 7.3 0.00000189 -4911.6144522120 6.66E-06
30 Broy./Diag. 0.40E+00 7.1 0.00000091 -4911.6144528532 -6.41E-07
*** SCF run converged in 30 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999974 -0.0000000026
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008174607139
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.91226590481347
Hartree energy: 1781.37827551991359
Exchange-correlation energy: -779.58294378267169
Electronic entropic energy: -0.23170970860286
Fermi energy: 0.08805753667445
Total energy: -4911.61445285319041
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.614447046888017
MD| ***************************************************************************
MD| Step number 221
MD| Time [fs] 442.000000
MD| Conserved quantity [hartree] -0.491120899511E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 225.660092 318.494248
MD| Energy drift per atom [K] 0.229550599944E+03 0.142852999484E+03
MD| Potential energy [hartree] -0.491161444705E+04 -0.491162992407E+04
MD| Kinetic energy [hartree] 0.405451937791E+00 0.379169486756E+00
MD| Temperature [K] 1080.434117 1010.397563
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.01251586 -4911.6132578308 -4.91E+03
2 Broy./Diag. 0.40E+00 7.3 0.02372388 -4911.6473455226 -3.41E-02
3 Broy./Diag. 0.40E+00 7.0 0.02983865 -4911.5686918180 7.87E-02
4 Broy./Diag. 0.40E+00 7.4 0.01654413 -4911.6362341704 -6.75E-02
5 Broy./Diag. 0.40E+00 7.1 0.00492212 -4911.6171551365 1.91E-02
6 Broy./Diag. 0.40E+00 7.0 0.00376641 -4911.6047886250 1.24E-02
7 Broy./Diag. 0.40E+00 7.1 0.00131849 -4911.6146511740 -9.86E-03
8 Broy./Diag. 0.40E+00 7.5 0.00098259 -4911.6182471340 -3.60E-03
9 Broy./Diag. 0.40E+00 7.0 0.00016285 -4911.6140234606 4.22E-03
10 Broy./Diag. 0.40E+00 7.1 0.00018234 -4911.6153834367 -1.36E-03
11 Broy./Diag. 0.40E+00 6.9 0.00019967 -4911.6141361653 1.25E-03
12 Broy./Diag. 0.40E+00 7.1 0.00013202 -4911.6148286338 -6.92E-04
13 Broy./Diag. 0.40E+00 7.1 0.00005204 -4911.6150014593 -1.73E-04
14 Broy./Diag. 0.40E+00 7.2 0.00008745 -4911.6149354707 6.60E-05
15 Broy./Diag. 0.40E+00 7.5 0.00006883 -4911.6147584579 1.77E-04
16 Broy./Diag. 0.40E+00 6.9 0.00002406 -4911.6149959444 -2.37E-04
17 Broy./Diag. 0.40E+00 7.3 0.00002868 -4911.6148864099 1.10E-04
18 Broy./Diag. 0.40E+00 7.3 0.00002463 -4911.6149710486 -8.46E-05
19 Broy./Diag. 0.40E+00 6.8 0.00001542 -4911.6149370954 3.40E-05
20 Broy./Diag. 0.40E+00 7.1 0.00000928 -4911.6149637380 -2.66E-05
21 Broy./Diag. 0.40E+00 7.3 0.00000912 -4911.6149393474 2.44E-05
22 Broy./Diag. 0.40E+00 7.3 0.00000317 -4911.6149565479 -1.72E-05
23 Broy./Diag. 0.40E+00 7.3 0.00000452 -4911.6149558099 7.38E-07
24 Broy./Diag. 0.40E+00 7.1 0.00000567 -4911.6149497132 6.10E-06
25 Broy./Diag. 0.40E+00 7.5 0.00000357 -4911.6149420685 7.64E-06
26 Broy./Diag. 0.40E+00 7.2 0.00000158 -4911.6149508688 -8.80E-06
27 Broy./Diag. 0.40E+00 7.5 0.00000256 -4911.6149430832 7.79E-06
28 Broy./Diag. 0.40E+00 7.0 0.00000216 -4911.6149433100 -2.27E-07
29 Broy./Diag. 0.40E+00 7.5 0.00000146 -4911.6149442959 -9.86E-07
30 Broy./Diag. 0.40E+00 7.1 0.00000091 -4911.6149398262 4.47E-06
*** SCF run converged in 30 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008178904701
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.92888837046303
Hartree energy: 1781.36849082986964
Exchange-correlation energy: -779.59019384822432
Electronic entropic energy: -0.23178445685553
Fermi energy: 0.08807041145829
Total energy: -4911.61493982624324
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.614937794098296
MD| ***************************************************************************
MD| Step number 222
MD| Time [fs] 444.000000
MD| Conserved quantity [hartree] -0.491122279151E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 224.106812 318.069080
MD| Energy drift per atom [K] 0.200889069386E+03 0.143114423222E+03
MD| Potential energy [hartree] -0.491161493779E+04 -0.491162985656E+04
MD| Kinetic energy [hartree] 0.392146287242E+00 0.379227940812E+00
MD| Temperature [K] 1044.977686 1010.553329
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.3 0.01641017 -4911.6138673042 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.02699791 -4911.6531281563 -3.93E-02
3 Broy./Diag. 0.40E+00 7.0 0.03556320 -4911.5594347507 9.37E-02
4 Broy./Diag. 0.40E+00 7.5 0.02095622 -4911.6589520467 -9.95E-02
5 Broy./Diag. 0.40E+00 7.0 0.00604397 -4911.6108297761 4.81E-02
6 Broy./Diag. 0.40E+00 7.5 0.00476454 -4911.6132137998 -2.38E-03
7 Broy./Diag. 0.40E+00 7.1 0.00123845 -4911.6163191448 -3.11E-03
8 Broy./Diag. 0.40E+00 7.3 0.00102493 -4911.6163649669 -4.58E-05
9 Broy./Diag. 0.40E+00 7.4 0.00042334 -4911.6159041981 4.61E-04
10 Broy./Diag. 0.40E+00 7.5 0.00039539 -4911.6153908406 5.13E-04
11 Broy./Diag. 0.40E+00 7.2 0.00017171 -4911.6162274685 -8.37E-04
12 Broy./Diag. 0.40E+00 7.1 0.00014981 -4911.6157266123 5.01E-04
13 Broy./Diag. 0.40E+00 7.2 0.00008611 -4911.6157374957 -1.09E-05
14 Broy./Diag. 0.40E+00 7.4 0.00008342 -4911.6159953149 -2.58E-04
15 Broy./Diag. 0.40E+00 7.1 0.00006943 -4911.6155172954 4.78E-04
16 Broy./Diag. 0.40E+00 7.3 0.00007274 -4911.6156300546 -1.13E-04
17 Broy./Diag. 0.40E+00 7.1 0.00004194 -4911.6158866835 -2.57E-04
18 Broy./Diag. 0.40E+00 7.0 0.00002618 -4911.6156903117 1.96E-04
19 Broy./Diag. 0.40E+00 7.3 0.00002318 -4911.6156926687 -2.36E-06
20 Broy./Diag. 0.40E+00 7.3 0.00001026 -4911.6157536324 -6.10E-05
21 Broy./Diag. 0.40E+00 6.9 0.00000958 -4911.6156852117 6.84E-05
22 Broy./Diag. 0.40E+00 7.8 0.00001265 -4911.6157004272 -1.52E-05
23 Broy./Diag. 0.40E+00 7.3 0.00000914 -4911.6157380882 -3.77E-05
24 Broy./Diag. 0.40E+00 7.3 0.00000423 -4911.6156975103 4.06E-05
25 Broy./Diag. 0.40E+00 7.5 0.00000472 -4911.6156941142 3.40E-06
26 Broy./Diag. 0.40E+00 7.1 0.00000284 -4911.6157071677 -1.31E-05
27 Broy./Diag. 0.40E+00 7.2 0.00000260 -4911.6156966086 1.06E-05
28 Broy./Diag. 0.40E+00 7.5 0.00000382 -4911.6156935341 3.07E-06
29 Broy./Diag. 0.40E+00 6.8 0.00000343 -4911.6157051974 -1.17E-05
30 Broy./Diag. 0.40E+00 7.1 0.00000152 -4911.6156935169 1.17E-05
31 Broy./Diag. 0.40E+00 7.1 0.00000161 -4911.6156915914 1.93E-06
32 Broy./Diag. 0.40E+00 6.9 0.00000141 -4911.6156957625 -4.17E-06
33 Broy./Diag. 0.40E+00 7.0 0.00000085 -4911.6156925712 3.19E-06
*** SCF run converged in 33 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008181783903
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.94536435387272
Hartree energy: 1781.35869845677053
Exchange-correlation energy: -779.59760299245602
Electronic entropic energy: -0.23181168706537
Fermi energy: 0.08808816019824
Total energy: -4911.61569257115934
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.615695882199361
MD| ***************************************************************************
MD| Step number 223
MD| Time [fs] 446.000000
MD| Conserved quantity [hartree] -0.491123463903E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 246.515666 317.748213
MD| Energy drift per atom [K] 0.176276250831E+03 0.143263130969E+03
MD| Potential energy [hartree] -0.491161569588E+04 -0.491162979306E+04
MD| Kinetic energy [hartree] 0.381056849125E+00 0.379236142195E+00
MD| Temperature [K] 1015.426940 1010.575184
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.02273417 -4911.6144914764 -4.91E+03
2 Broy./Diag. 0.40E+00 7.2 0.03108304 -4911.6585715005 -4.41E-02
3 Broy./Diag. 0.40E+00 7.5 0.04051787 -4911.5423549623 1.16E-01
4 Broy./Diag. 0.40E+00 7.8 0.02347549 -4911.6810400604 -1.39E-01
5 Broy./Diag. 0.40E+00 6.8 0.00650071 -4911.6070985681 7.39E-02
6 Broy./Diag. 0.40E+00 6.9 0.00462644 -4911.6185806758 -1.15E-02
7 Broy./Diag. 0.40E+00 7.4 0.00116006 -4911.6171081808 1.47E-03
8 Broy./Diag. 0.40E+00 7.1 0.00102155 -4911.6169395376 1.69E-04
9 Broy./Diag. 0.40E+00 7.5 0.00030961 -4911.6166121494 3.27E-04
10 Broy./Diag. 0.40E+00 7.2 0.00035369 -4911.6170316483 -4.19E-04
11 Broy./Diag. 0.40E+00 7.1 0.00018444 -4911.6164747088 5.57E-04
12 Broy./Diag. 0.40E+00 6.9 0.00013531 -4911.6164014073 7.33E-05
13 Broy./Diag. 0.40E+00 7.3 0.00007798 -4911.6166247072 -2.23E-04
14 Broy./Diag. 0.40E+00 7.1 0.00008928 -4911.6168154541 -1.91E-04
15 Broy./Diag. 0.40E+00 7.3 0.00007244 -4911.6161460873 6.69E-04
16 Broy./Diag. 0.40E+00 7.1 0.00006639 -4911.6165481185 -4.02E-04
17 Broy./Diag. 0.40E+00 7.3 0.00004665 -4911.6166474702 -9.94E-05
18 Broy./Diag. 0.40E+00 7.1 0.00002645 -4911.6164545630 1.93E-04
19 Broy./Diag. 0.40E+00 7.2 0.00002245 -4911.6165123875 -5.78E-05
20 Broy./Diag. 0.40E+00 7.1 0.00001405 -4911.6165611990 -4.88E-05
21 Broy./Diag. 0.40E+00 7.2 0.00000836 -4911.6164491268 1.12E-04
22 Broy./Diag. 0.40E+00 7.1 0.00000888 -4911.6165158110 -6.67E-05
23 Broy./Diag. 0.40E+00 6.8 0.00000956 -4911.6165210094 -5.20E-06
24 Broy./Diag. 0.40E+00 7.5 0.00000445 -4911.6164843459 3.67E-05
25 Broy./Diag. 0.40E+00 7.4 0.00000444 -4911.6164932773 -8.93E-06
26 Broy./Diag. 0.40E+00 7.3 0.00000303 -4911.6165053501 -1.21E-05
27 Broy./Diag. 0.40E+00 7.1 0.00000271 -4911.6164872154 1.81E-05
28 Broy./Diag. 0.40E+00 7.3 0.00000222 -4911.6164998419 -1.26E-05
29 Broy./Diag. 0.40E+00 6.9 0.00000330 -4911.6165010961 -1.25E-06
30 Broy./Diag. 0.40E+00 7.0 0.00000196 -4911.6164920611 9.04E-06
31 Broy./Diag. 0.40E+00 7.2 0.00000157 -4911.6164931871 -1.13E-06
32 Broy./Diag. 0.40E+00 7.1 0.00000140 -4911.6164978120 -4.62E-06
33 Broy./Diag. 0.40E+00 7.5 0.00000115 -4911.6164918984 5.91E-06
34 Broy./Diag. 0.40E+00 9.1 0.00000072 -4911.6164949797 -3.08E-06
*** SCF run converged in 34 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008183868875
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.95642148255229
Hartree energy: 1781.35238707658618
Exchange-correlation energy: -779.60315013931790
Electronic entropic energy: -0.23181273652949
Fermi energy: 0.08809894469757
Total energy: -4911.61649497973485
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.616497120404347
MD| ***************************************************************************
MD| Step number 224
MD| Time [fs] 448.000000
MD| Conserved quantity [hartree] -0.491123638367E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 254.560953 317.466127
MD| Energy drift per atom [K] 0.172651838133E+03 0.143394330555E+03
MD| Potential energy [hartree] -0.491161649712E+04 -0.491162973371E+04
MD| Kinetic energy [hartree] 0.380113454776E+00 0.379240058769E+00
MD| Temperature [K] 1012.913016 1010.585620
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 8.3 0.02427605 -4911.6153488266 -4.91E+03
2 Broy./Diag. 0.40E+00 10.0 0.03257580 -4911.6445013662 -2.92E-02
3 Broy./Diag. 0.40E+00 10.0 0.04184886 -4911.5385220689 1.06E-01
4 Broy./Diag. 0.40E+00 10.8 0.02407692 -4911.6871357817 -1.49E-01
5 Broy./Diag. 0.40E+00 7.1 0.00656344 -4911.6017327226 8.54E-02
6 Broy./Diag. 0.40E+00 7.1 0.00395280 -4911.6246920493 -2.30E-02
7 Broy./Diag. 0.40E+00 6.8 0.00131825 -4911.6173824581 7.31E-03
8 Broy./Diag. 0.40E+00 6.9 0.00118928 -4911.6171733332 2.09E-04
9 Broy./Diag. 0.40E+00 7.3 0.00064758 -4911.6165488896 6.24E-04
10 Broy./Diag. 0.40E+00 7.6 0.00045294 -4911.6189600150 -2.41E-03
11 Broy./Diag. 0.40E+00 7.2 0.00016720 -4911.6168417272 2.12E-03
12 Broy./Diag. 0.40E+00 7.1 0.00013924 -4911.6168918260 -5.01E-05
13 Broy./Diag. 0.40E+00 7.5 0.00007222 -4911.6173781530 -4.86E-04
14 Broy./Diag. 0.40E+00 6.9 0.00008846 -4911.6175505484 -1.72E-04
15 Broy./Diag. 0.40E+00 6.9 0.00010392 -4911.6170035397 5.47E-04
16 Broy./Diag. 0.40E+00 7.1 0.00008473 -4911.6175233965 -5.20E-04
17 Broy./Diag. 0.40E+00 7.4 0.00004457 -4911.6174248584 9.85E-05
18 Broy./Diag. 0.40E+00 7.1 0.00003031 -4911.6174308784 -6.02E-06
19 Broy./Diag. 0.40E+00 7.3 0.00001478 -4911.6174529526 -2.21E-05
20 Broy./Diag. 0.40E+00 7.3 0.00001343 -4911.6175083255 -5.54E-05
21 Broy./Diag. 0.40E+00 7.0 0.00001557 -4911.6174048470 1.03E-04
22 Broy./Diag. 0.40E+00 8.0 0.00001406 -4911.6175000722 -9.52E-05
23 Broy./Diag. 0.40E+00 7.8 0.00000807 -4911.6174792627 2.08E-05
24 Broy./Diag. 0.40E+00 6.7 0.00000479 -4911.6174753295 3.93E-06
25 Broy./Diag. 0.40E+00 10.3 0.00000447 -4911.6174755014 -1.72E-07
26 Broy./Diag. 0.40E+00 7.9 0.00000239 -4911.6174898287 -1.43E-05
27 Broy./Diag. 0.40E+00 11.5 0.00000416 -4911.6174764816 1.33E-05
28 Broy./Diag. 0.40E+00 7.1 0.00000438 -4911.6174955911 -1.91E-05
29 Broy./Diag. 0.40E+00 7.1 0.00000321 -4911.6174887024 6.89E-06
30 Broy./Diag. 0.40E+00 6.9 0.00000179 -4911.6174882666 4.36E-07
31 Broy./Diag. 0.40E+00 6.9 0.00000167 -4911.6174854841 2.78E-06
32 Broy./Diag. 0.40E+00 7.3 0.00000104 -4911.6174898076 -4.32E-06
33 Broy./Diag. 0.40E+00 7.6 0.00000136 -4911.6174842708 5.54E-06
34 Broy./Diag. 0.40E+00 6.9 0.00000167 -4911.6174887574 -4.49E-06
35 Broy./Diag. 0.40E+00 7.2 0.00000130 -4911.6174861820 2.58E-06
36 Broy./Diag. 0.40E+00 7.1 0.00000075 -4911.6174870154 -8.33E-07
*** SCF run converged in 36 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999974 -0.0000000026
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008185480282
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.96046693142716
Hartree energy: 1781.35011768420327
Exchange-correlation energy: -779.60593080523904
Electronic entropic energy: -0.23180016117530
Fermi energy: 0.08809941245344
Total energy: -4911.61748701540546
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.617485254359053
MD| ***************************************************************************
MD| Step number 225
MD| Time [fs] 450.000000
MD| Conserved quantity [hartree] -0.491123898174E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 285.858800 317.325650
MD| Energy drift per atom [K] 0.167254429466E+03 0.143500375439E+03
MD| Potential energy [hartree] -0.491161748525E+04 -0.491162967927E+04
MD| Kinetic energy [hartree] 0.378503514051E+00 0.379236785236E+00
MD| Temperature [K] 1008.622902 1010.576897
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.02592076 -4911.6161968047 -4.91E+03
2 Broy./Diag. 0.40E+00 6.9 0.04011106 -4911.6437418808 -2.75E-02
3 Broy./Diag. 0.40E+00 6.8 0.04829062 -4911.5159662057 1.28E-01
4 Broy./Diag. 0.40E+00 7.1 0.02496380 -4911.6990807455 -1.83E-01
5 Broy./Diag. 0.40E+00 7.5 0.00799277 -4911.5973102630 1.02E-01
6 Broy./Diag. 0.40E+00 7.2 0.00577713 -4911.6300459441 -3.27E-02
7 Broy./Diag. 0.40E+00 7.1 0.00409789 -4911.6162474417 1.38E-02
8 Broy./Diag. 0.40E+00 7.5 0.00262114 -4911.6206652054 -4.42E-03
9 Broy./Diag. 0.40E+00 7.1 0.00042655 -4911.6173256695 3.34E-03
10 Broy./Diag. 0.40E+00 7.5 0.00035008 -4911.6182525132 -9.27E-04
11 Broy./Diag. 0.40E+00 7.5 0.00022311 -4911.6182378234 1.47E-05
12 Broy./Diag. 0.40E+00 7.3 0.00016757 -4911.6170267809 1.21E-03
13 Broy./Diag. 0.40E+00 7.7 0.00014613 -4911.6184104469 -1.38E-03
14 Broy./Diag. 0.40E+00 6.9 0.00013229 -4911.6182480440 1.62E-04
15 Broy./Diag. 0.40E+00 6.9 0.00011573 -4911.6181952123 5.28E-05
16 Broy./Diag. 0.40E+00 7.5 0.00009333 -4911.6181206989 7.45E-05
17 Broy./Diag. 0.40E+00 7.1 0.00004924 -4911.6184560689 -3.35E-04
18 Broy./Diag. 0.40E+00 7.1 0.00003033 -4911.6182182119 2.38E-04
19 Broy./Diag. 0.40E+00 6.7 0.00003448 -4911.6184436264 -2.25E-04
20 Broy./Diag. 0.40E+00 6.9 0.00002428 -4911.6184260390 1.76E-05
21 Broy./Diag. 0.40E+00 6.9 0.00001765 -4911.6183933449 3.27E-05
22 Broy./Diag. 0.40E+00 7.3 0.00001385 -4911.6183692788 2.41E-05
23 Broy./Diag. 0.40E+00 6.9 0.00000792 -4911.6184451933 -7.59E-05
24 Broy./Diag. 0.40E+00 7.2 0.00000643 -4911.6184152640 2.99E-05
25 Broy./Diag. 0.40E+00 6.7 0.00000574 -4911.6184251705 -9.91E-06
26 Broy./Diag. 0.40E+00 7.4 0.00000536 -4911.6184324066 -7.24E-06
27 Broy./Diag. 0.40E+00 7.4 0.00000388 -4911.6184281133 4.29E-06
28 Broy./Diag. 0.40E+00 7.2 0.00000397 -4911.6184180499 1.01E-05
29 Broy./Diag. 0.40E+00 7.3 0.00000332 -4911.6184465806 -2.85E-05
30 Broy./Diag. 0.40E+00 7.5 0.00000222 -4911.6184296030 1.70E-05
31 Broy./Diag. 0.40E+00 7.4 0.00000152 -4911.6184262648 3.34E-06
32 Broy./Diag. 0.40E+00 7.1 0.00000190 -4911.6184324771 -6.21E-06
33 Broy./Diag. 0.40E+00 6.9 0.00000192 -4911.6184290927 3.38E-06
34 Broy./Diag. 0.40E+00 7.7 0.00000167 -4911.6184249588 4.13E-06
35 Broy./Diag. 0.40E+00 7.3 0.00000120 -4911.6184355429 -1.06E-05
36 Broy./Diag. 0.40E+00 7.3 0.00000074 -4911.6184285629 6.98E-06
*** SCF run converged in 36 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999974 -0.0000000026
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008187462419
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.96299923501374
Hartree energy: 1781.34875138536609
Exchange-correlation energy: -779.60802327720967
Electronic entropic energy: -0.23181527171888
Fermi energy: 0.08809457867563
Total energy: -4911.61842856290332
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.618426454328983
MD| ***************************************************************************
MD| Step number 226
MD| Time [fs] 452.000000
MD| Conserved quantity [hartree] -0.491123277237E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 266.707222 317.101674
MD| Energy drift per atom [K] 0.180154175631E+03 0.143662560396E+03
MD| Potential energy [hartree] -0.491161842645E+04 -0.491162962948E+04
MD| Kinetic energy [hartree] 0.385654083362E+00 0.379265180361E+00
MD| Temperature [K] 1027.677488 1010.652564
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.02711953 -4911.6168667429 -4.91E+03
2 Broy./Diag. 0.40E+00 7.3 0.04401702 -4911.6669485475 -5.01E-02
3 Broy./Diag. 0.40E+00 7.1 0.05101231 -4911.4628286840 2.04E-01
4 Broy./Diag. 0.40E+00 6.9 0.03167024 -4911.7305205493 -2.68E-01
5 Broy./Diag. 0.40E+00 6.9 0.01333913 -4911.5947241871 1.36E-01
6 Broy./Diag. 0.40E+00 6.9 0.00772118 -4911.6269305664 -3.22E-02
7 Broy./Diag. 0.40E+00 7.1 0.00341510 -4911.6179174512 9.01E-03
8 Broy./Diag. 0.40E+00 7.6 0.00183854 -4911.6197791409 -1.86E-03
9 Broy./Diag. 0.40E+00 7.5 0.00047946 -4911.6185379419 1.24E-03
10 Broy./Diag. 0.40E+00 7.1 0.00038516 -4911.6180684651 4.69E-04
11 Broy./Diag. 0.40E+00 7.0 0.00025339 -4911.6193660013 -1.30E-03
12 Broy./Diag. 0.40E+00 7.1 0.00027646 -4911.6177336557 1.63E-03
13 Broy./Diag. 0.40E+00 7.5 0.00019855 -4911.6191353801 -1.40E-03
14 Broy./Diag. 0.40E+00 7.1 0.00014879 -4911.6191501712 -1.48E-05
15 Broy./Diag. 0.40E+00 7.1 0.00010884 -4911.6190152161 1.35E-04
16 Broy./Diag. 0.40E+00 7.3 0.00007330 -4911.6188554442 1.60E-04
17 Broy./Diag. 0.40E+00 7.1 0.00004785 -4911.6192874094 -4.32E-04
18 Broy./Diag. 0.40E+00 7.1 0.00004133 -4911.6190463294 2.41E-04
19 Broy./Diag. 0.40E+00 7.5 0.00004855 -4911.6192467149 -2.00E-04
20 Broy./Diag. 0.40E+00 7.5 0.00003445 -4911.6192455549 1.16E-06
21 Broy./Diag. 0.40E+00 6.7 0.00002031 -4911.6192286333 1.69E-05
22 Broy./Diag. 0.40E+00 7.1 0.00001233 -4911.6191770143 5.16E-05
23 Broy./Diag. 0.40E+00 7.3 0.00000535 -4911.6192692566 -9.22E-05
24 Broy./Diag. 0.40E+00 7.7 0.00000979 -4911.6192469869 2.23E-05
25 Broy./Diag. 0.40E+00 7.1 0.00000933 -4911.6192472390 -2.52E-07
26 Broy./Diag. 0.40E+00 6.8 0.00000821 -4911.6192517453 -4.51E-06
27 Broy./Diag. 0.40E+00 6.9 0.00000457 -4911.6192614573 -9.71E-06
28 Broy./Diag. 0.40E+00 7.0 0.00000342 -4911.6192421242 1.93E-05
29 Broy./Diag. 0.40E+00 7.1 0.00000270 -4911.6192691231 -2.70E-05
30 Broy./Diag. 0.40E+00 7.0 0.00000262 -4911.6192572199 1.19E-05
31 Broy./Diag. 0.40E+00 7.3 0.00000232 -4911.6192484064 8.81E-06
32 Broy./Diag. 0.40E+00 7.1 0.00000313 -4911.6192560673 -7.66E-06
33 Broy./Diag. 0.40E+00 7.5 0.00000271 -4911.6192574285 -1.36E-06
34 Broy./Diag. 0.40E+00 8.2 0.00000175 -4911.6192464817 1.09E-05
35 Broy./Diag. 0.40E+00 7.3 0.00000088 -4911.6192594113 -1.29E-05
*** SCF run converged in 35 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999974 -0.0000000026
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008190453288
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.96564102541834
Hartree energy: 1781.34760974502524
Exchange-correlation energy: -779.61031732518086
Electronic entropic energy: -0.23185223388746
Fermi energy: 0.08808836618637
Total energy: -4911.61925941127174
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.619250198929876
MD| ***************************************************************************
MD| Step number 227
MD| Time [fs] 454.000000
MD| Conserved quantity [hartree] -0.491122790328E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 259.883108 316.849610
MD| Energy drift per atom [K] 0.190269533348E+03 0.143867877457E+03
MD| Potential energy [hartree] -0.491161925020E+04 -0.491162958375E+04
MD| Kinetic energy [hartree] 0.391346915405E+00 0.379318403863E+00
MD| Temperature [K] 1042.847548 1010.794392
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.02927377 -4911.6174329427 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.05839647 -4911.6780514846 -6.06E-02
3 Broy./Diag. 0.40E+00 7.3 0.07467753 -4911.4270656773 2.51E-01
4 Broy./Diag. 0.40E+00 7.3 0.04452740 -4911.7540455858 -3.27E-01
5 Broy./Diag. 0.40E+00 7.2 0.01560908 -4911.5914746414 1.63E-01
6 Broy./Diag. 0.40E+00 7.8 0.00628650 -4911.6234361789 -3.20E-02
7 Broy./Diag. 0.40E+00 7.7 0.00410653 -4911.6229119756 5.24E-04
8 Broy./Diag. 0.40E+00 7.1 0.00192323 -4911.6179826608 4.93E-03
9 Broy./Diag. 0.40E+00 6.9 0.00063090 -4911.6192082269 -1.23E-03
10 Broy./Diag. 0.40E+00 7.1 0.00059527 -4911.6191684279 3.98E-05
11 Broy./Diag. 0.40E+00 7.5 0.00046013 -4911.6208205969 -1.65E-03
12 Broy./Diag. 0.40E+00 7.1 0.00038187 -4911.6185183770 2.30E-03
13 Broy./Diag. 0.40E+00 7.1 0.00021871 -4911.6197012054 -1.18E-03
14 Broy./Diag. 0.40E+00 7.1 0.00012290 -4911.6199579829 -2.57E-04
15 Broy./Diag. 0.40E+00 7.3 0.00009294 -4911.6196848953 2.73E-04
16 Broy./Diag. 0.40E+00 6.5 0.00007253 -4911.6195804979 1.04E-04
17 Broy./Diag. 0.40E+00 7.1 0.00007673 -4911.6199179331 -3.37E-04
18 Broy./Diag. 0.40E+00 7.2 0.00007815 -4911.6195386931 3.79E-04
19 Broy./Diag. 0.40E+00 7.7 0.00006049 -4911.6197977339 -2.59E-04
20 Broy./Diag. 0.40E+00 7.3 0.00003109 -4911.6198048502 -7.12E-06
21 Broy./Diag. 0.40E+00 7.0 0.00001399 -4911.6197851104 1.97E-05
22 Broy./Diag. 0.40E+00 6.7 0.00001253 -4911.6197350106 5.01E-05
23 Broy./Diag. 0.40E+00 8.1 0.00000672 -4911.6198223265 -8.73E-05
24 Broy./Diag. 0.40E+00 7.1 0.00001137 -4911.6198026335 1.97E-05
25 Broy./Diag. 0.40E+00 7.5 0.00001499 -4911.6198085513 -5.92E-06
26 Broy./Diag. 0.40E+00 7.3 0.00001015 -4911.6198098544 -1.30E-06
27 Broy./Diag. 0.40E+00 7.4 0.00000450 -4911.6198264107 -1.66E-05
28 Broy./Diag. 0.40E+00 7.3 0.00000353 -4911.6197995236 2.69E-05
29 Broy./Diag. 0.40E+00 7.1 0.00000268 -4911.6198297639 -3.02E-05
30 Broy./Diag. 0.40E+00 7.1 0.00000333 -4911.6198174869 1.23E-05
31 Broy./Diag. 0.40E+00 6.9 0.00000443 -4911.6198184705 -9.84E-07
32 Broy./Diag. 0.40E+00 7.5 0.00000410 -4911.6198208377 -2.37E-06
33 Broy./Diag. 0.40E+00 7.1 0.00000234 -4911.6198267212 -5.88E-06
34 Broy./Diag. 0.40E+00 7.5 0.00000177 -4911.6198143587 1.24E-05
35 Broy./Diag. 0.40E+00 6.6 0.00000100 -4911.6198308030 -1.64E-05
36 Broy./Diag. 0.40E+00 7.1 0.00000095 -4911.6198239834 6.82E-06
*** SCF run converged in 36 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999974 -0.0000000026
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008195189017
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.97274276183771
Hartree energy: 1781.34405436992483
Exchange-correlation energy: -779.61440008643001
Electronic entropic energy: -0.23188047847323
Fermi energy: 0.08809515051134
Total energy: -4911.61982398342025
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.619819271022607
MD| ***************************************************************************
MD| Step number 228
MD| Time [fs] 456.000000
MD| Conserved quantity [hartree] -0.491124243036E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 268.755908 316.638673
MD| Energy drift per atom [K] 0.160090046475E+03 0.143939027321E+03
MD| Potential energy [hartree] -0.491161981927E+04 -0.491162954093E+04
MD| Kinetic energy [hartree] 0.377388912462E+00 0.379309941182E+00
MD| Temperature [K] 1005.652751 1010.771841
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.03245952 -4911.6180230325 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.08338165 -4911.7044491053 -8.64E-02
3 Broy./Diag. 0.40E+00 6.9 0.10021897 -4911.3781685640 3.26E-01
4 Broy./Diag. 0.40E+00 8.1 0.05150169 -4911.7693458472 -3.91E-01
5 Broy./Diag. 0.40E+00 7.0 0.01396786 -4911.6020874150 1.67E-01
6 Broy./Diag. 0.40E+00 6.8 0.00649628 -4911.6181524168 -1.61E-02
7 Broy./Diag. 0.40E+00 7.5 0.00385125 -4911.6268697150 -8.72E-03
8 Broy./Diag. 0.40E+00 7.3 0.00173479 -4911.6188765974 7.99E-03
9 Broy./Diag. 0.40E+00 7.4 0.00060735 -4911.6204677413 -1.59E-03
10 Broy./Diag. 0.40E+00 7.5 0.00072498 -4911.6204617658 5.98E-06
11 Broy./Diag. 0.40E+00 7.0 0.00055498 -4911.6220814402 -1.62E-03
12 Broy./Diag. 0.40E+00 7.1 0.00035633 -4911.6196653933 2.42E-03
13 Broy./Diag. 0.40E+00 7.1 0.00016524 -4911.6204500486 -7.85E-04
14 Broy./Diag. 0.40E+00 7.6 0.00015471 -4911.6208860352 -4.36E-04
15 Broy./Diag. 0.40E+00 7.0 0.00010680 -4911.6203447407 5.41E-04
16 Broy./Diag. 0.40E+00 6.9 0.00006457 -4911.6203097240 3.50E-05
17 Broy./Diag. 0.40E+00 7.0 0.00009097 -4911.6204809550 -1.71E-04
18 Broy./Diag. 0.40E+00 7.2 0.00008879 -4911.6200658796 4.15E-04
19 Broy./Diag. 0.40E+00 7.0 0.00005581 -4911.6202899537 -2.24E-04
20 Broy./Diag. 0.40E+00 6.9 0.00002325 -4911.6203039397 -1.40E-05
21 Broy./Diag. 0.40E+00 7.1 0.00001867 -4911.6202577846 4.62E-05
22 Broy./Diag. 0.40E+00 7.1 0.00001456 -4911.6202349247 2.29E-05
23 Broy./Diag. 0.40E+00 6.9 0.00000740 -4911.6202793060 -4.44E-05
24 Broy./Diag. 0.40E+00 7.3 0.00001279 -4911.6202711193 8.19E-06
25 Broy./Diag. 0.40E+00 7.3 0.00001506 -4911.6202774306 -6.31E-06
26 Broy./Diag. 0.40E+00 6.5 0.00000960 -4911.6202692974 8.13E-06
27 Broy./Diag. 0.40E+00 7.1 0.00000454 -4911.6202930776 -2.38E-05
28 Broy./Diag. 0.40E+00 7.4 0.00000313 -4911.6202714476 2.16E-05
29 Broy./Diag. 0.40E+00 6.9 0.00000292 -4911.6202926380 -2.12E-05
30 Broy./Diag. 0.40E+00 6.9 0.00000340 -4911.6202951017 -2.46E-06
31 Broy./Diag. 0.40E+00 7.3 0.00000487 -4911.6202925318 2.57E-06
32 Broy./Diag. 0.40E+00 7.3 0.00000444 -4911.6202910971 1.43E-06
33 Broy./Diag. 0.40E+00 7.3 0.00000214 -4911.6203056468 -1.45E-05
34 Broy./Diag. 0.40E+00 7.1 0.00000141 -4911.6202943780 1.13E-05
35 Broy./Diag. 0.40E+00 7.2 0.00000098 -4911.6203065765 -1.22E-05
*** SCF run converged in 35 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999974 -0.0000000026
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008200254246
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.98714002258021
Hartree energy: 1781.33627406333562
Exchange-correlation energy: -779.62149054499935
Electronic entropic energy: -0.23188960050261
Fermi energy: 0.08812223464098
Total energy: -4911.62030657651758
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.620299357750810
MD| ***************************************************************************
MD| Step number 229
MD| Time [fs] 458.000000
MD| Conserved quantity [hartree] -0.491124097442E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 258.749146 316.385880
MD| Energy drift per atom [K] 0.163114701610E+03 0.144022763890E+03
MD| Potential energy [hartree] -0.491162029936E+04 -0.491162950057E+04
MD| Kinetic energy [hartree] 0.379324934882E+00 0.379310006656E+00
MD| Temperature [K] 1010.811795 1010.772015
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.03391750 -4911.6184020607 -4.91E+03
2 Broy./Diag. 0.40E+00 7.3 0.09669021 -4911.7210947718 -1.03E-01
3 Broy./Diag. 0.40E+00 7.3 0.11027772 -4911.3352416114 3.86E-01
4 Broy./Diag. 0.40E+00 7.0 0.05131111 -4911.7633356910 -4.28E-01
5 Broy./Diag. 0.40E+00 7.1 0.01343216 -4911.6086402386 1.55E-01
6 Broy./Diag. 0.40E+00 7.3 0.00629117 -4911.6172662486 -8.63E-03
7 Broy./Diag. 0.40E+00 6.7 0.00380665 -4911.6274657841 -1.02E-02
8 Broy./Diag. 0.40E+00 7.8 0.00178417 -4911.6201027129 7.36E-03
9 Broy./Diag. 0.40E+00 7.5 0.00057774 -4911.6213814350 -1.28E-03
10 Broy./Diag. 0.40E+00 7.2 0.00073921 -4911.6202152645 1.17E-03
11 Broy./Diag. 0.40E+00 7.3 0.00059259 -4911.6226562468 -2.44E-03
12 Broy./Diag. 0.40E+00 7.8 0.00033424 -4911.6204199173 2.24E-03
13 Broy./Diag. 0.40E+00 7.0 0.00016842 -4911.6208767562 -4.57E-04
14 Broy./Diag. 0.40E+00 7.1 0.00014612 -4911.6213003010 -4.24E-04
15 Broy./Diag. 0.40E+00 6.9 0.00010633 -4911.6208099908 4.90E-04
16 Broy./Diag. 0.40E+00 7.9 0.00006969 -4911.6207817873 2.82E-05
17 Broy./Diag. 0.40E+00 7.1 0.00010066 -4911.6208775314 -9.57E-05
18 Broy./Diag. 0.40E+00 7.2 0.00009081 -4911.6205453016 3.32E-04
19 Broy./Diag. 0.40E+00 7.3 0.00004941 -4911.6207258321 -1.81E-04
20 Broy./Diag. 0.40E+00 7.1 0.00001887 -4911.6206956228 3.02E-05
21 Broy./Diag. 0.40E+00 7.1 0.00002083 -4911.6206758881 1.97E-05
22 Broy./Diag. 0.40E+00 7.3 0.00001705 -4911.6206760135 -1.25E-07
23 Broy./Diag. 0.40E+00 7.2 0.00000964 -4911.6206820244 -6.01E-06
24 Broy./Diag. 0.40E+00 6.6 0.00001535 -4911.6206823847 -3.60E-07
25 Broy./Diag. 0.40E+00 7.1 0.00001468 -4911.6206985010 -1.61E-05
26 Broy./Diag. 0.40E+00 7.1 0.00000748 -4911.6206709736 2.75E-05
27 Broy./Diag. 0.40E+00 7.2 0.00000372 -4911.6206991481 -2.82E-05
28 Broy./Diag. 0.40E+00 7.3 0.00000429 -4911.6206934928 5.66E-06
29 Broy./Diag. 0.40E+00 7.5 0.00000354 -4911.6206974610 -3.97E-06
30 Broy./Diag. 0.40E+00 7.3 0.00000418 -4911.6207079714 -1.05E-05
31 Broy./Diag. 0.40E+00 7.2 0.00000525 -4911.6207100457 -2.07E-06
32 Broy./Diag. 0.40E+00 7.3 0.00000400 -4911.6206988333 1.12E-05
33 Broy./Diag. 0.40E+00 8.0 0.00000147 -4911.6207176552 -1.88E-05
34 Broy./Diag. 0.40E+00 7.3 0.00000161 -4911.6207138543 3.80E-06
35 Broy./Diag. 0.40E+00 7.7 0.00000157 -4911.6207155097 -1.66E-06
36 Broy./Diag. 0.40E+00 7.3 0.00000105 -4911.6207188604 -3.35E-06
37 Broy./Diag. 0.40E+00 7.1 0.00000190 -4911.6207181925 6.68E-07
38 Broy./Diag. 0.40E+00 7.3 0.00000155 -4911.6207134587 4.73E-06
39 Broy./Diag. 0.40E+00 6.9 0.00000068 -4911.6207191080 -5.65E-06
*** SCF run converged in 39 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999974 -0.0000000026
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008204462064
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.99981768730049
Hartree energy: 1781.32976667142520
Exchange-correlation energy: -779.62809159173457
Electronic entropic energy: -0.23187140053514
Fermi energy: 0.08815062020007
Total energy: -4911.62071910797840
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.620713258737851
MD| ***************************************************************************
MD| Step number 230
MD| Time [fs] 460.000000
MD| Conserved quantity [hartree] -0.491125318216E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 291.896950 316.279406
MD| Energy drift per atom [K] 0.137753563184E+03 0.143995506496E+03
MD| Potential energy [hartree] -0.491162071326E+04 -0.491162946236E+04
MD| Kinetic energy [hartree] 0.367531101440E+00 0.379258794025E+00
MD| Temperature [K] 979.384001 1010.635546
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.03496016 -4911.6181822692 -4.91E+03
2 Broy./Diag. 0.40E+00 6.7 0.09828191 -4911.7060298009 -8.78E-02
3 Broy./Diag. 0.40E+00 6.9 0.11536797 -4911.3373091808 3.69E-01
4 Broy./Diag. 0.40E+00 7.5 0.05551216 -4911.7699408641 -4.33E-01
5 Broy./Diag. 0.40E+00 6.9 0.01495562 -4911.6018372958 1.68E-01
6 Broy./Diag. 0.40E+00 6.9 0.00646162 -4911.6197371657 -1.79E-02
7 Broy./Diag. 0.40E+00 7.1 0.00401324 -4911.6286790915 -8.94E-03
8 Broy./Diag. 0.40E+00 7.3 0.00186656 -4911.6193145098 9.36E-03
9 Broy./Diag. 0.40E+00 7.1 0.00071857 -4911.6216592137 -2.34E-03
10 Broy./Diag. 0.40E+00 6.9 0.00106591 -4911.6195019104 2.16E-03
11 Broy./Diag. 0.40E+00 7.0 0.00071338 -4911.6231979574 -3.70E-03
12 Broy./Diag. 0.40E+00 7.1 0.00032279 -4911.6206779948 2.52E-03
13 Broy./Diag. 0.40E+00 6.9 0.00023334 -4911.6207806436 -1.03E-04
14 Broy./Diag. 0.40E+00 7.3 0.00016662 -4911.6212539311 -4.73E-04
15 Broy./Diag. 0.40E+00 7.1 0.00010909 -4911.6208172436 4.37E-04
16 Broy./Diag. 0.40E+00 7.4 0.00006640 -4911.6207881531 2.91E-05
17 Broy./Diag. 0.40E+00 7.3 0.00008697 -4911.6207506092 3.75E-05
18 Broy./Diag. 0.40E+00 7.4 0.00010376 -4911.6205567754 1.94E-04
19 Broy./Diag. 0.40E+00 7.2 0.00006891 -4911.6206936534 -1.37E-04
20 Broy./Diag. 0.40E+00 6.7 0.00001845 -4911.6205669679 1.27E-04
21 Broy./Diag. 0.40E+00 7.0 0.00002140 -4911.6206014263 -3.45E-05
22 Broy./Diag. 0.40E+00 7.1 0.00001853 -4911.6205961167 5.31E-06
23 Broy./Diag. 0.40E+00 8.5 0.00000929 -4911.6205719344 2.42E-05
24 Broy./Diag. 0.40E+00 7.4 0.00001512 -4911.6206009381 -2.90E-05
25 Broy./Diag. 0.40E+00 11.1 0.00001749 -4911.6206078685 -6.93E-06
26 Broy./Diag. 0.40E+00 9.9 0.00000909 -4911.6205625647 4.53E-05
27 Broy./Diag. 0.40E+00 11.1 0.00000442 -4911.6206056217 -4.31E-05
28 Broy./Diag. 0.40E+00 7.3 0.00000478 -4911.6205985950 7.03E-06
29 Broy./Diag. 0.40E+00 6.6 0.00000453 -4911.6205974575 1.14E-06
30 Broy./Diag. 0.40E+00 7.6 0.00000357 -4911.6206175111 -2.01E-05
31 Broy./Diag. 0.40E+00 7.3 0.00000610 -4911.6206175742 -6.31E-08
32 Broy./Diag. 0.40E+00 7.1 0.00000483 -4911.6206028262 1.47E-05
33 Broy./Diag. 0.40E+00 7.3 0.00000174 -4911.6206251970 -2.24E-05
34 Broy./Diag. 0.40E+00 7.7 0.00000131 -4911.6206233473 1.85E-06
35 Broy./Diag. 0.40E+00 6.9 0.00000172 -4911.6206228842 4.63E-07
36 Broy./Diag. 0.40E+00 6.9 0.00000133 -4911.6206296336 -6.75E-06
37 Broy./Diag. 0.40E+00 7.5 0.00000228 -4911.6206284962 1.14E-06
38 Broy./Diag. 0.40E+00 7.5 0.00000187 -4911.6206224040 6.09E-06
39 Broy./Diag. 0.40E+00 7.1 0.00000078 -4911.6206287264 -6.32E-06
*** SCF run converged in 39 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999974 -0.0000000026
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008208250457
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.01107877038339
Hartree energy: 1781.32415906310689
Exchange-correlation energy: -779.63369811390328
Electronic entropic energy: -0.23182801070385
Fermi energy: 0.08818028360759
Total energy: -4911.62062872636034
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.620622759633989
MD| ***************************************************************************
MD| Step number 231
MD| Time [fs] 462.000000
MD| Conserved quantity [hartree] -0.491124559697E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 298.662380 316.203142
MD| Energy drift per atom [K] 0.153511514466E+03 0.144036701336E+03
MD| Potential energy [hartree] -0.491162062276E+04 -0.491162942410E+04
MD| Kinetic energy [hartree] 0.375025785666E+00 0.379240469314E+00
MD| Temperature [K] 999.355573 1010.586714
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.03644213 -4911.6173073796 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.11168587 -4911.7108181611 -9.35E-02
3 Broy./Diag. 0.40E+00 7.7 0.12715972 -4911.3069607883 4.04E-01
4 Broy./Diag. 0.40E+00 7.1 0.05674024 -4911.7758613914 -4.69E-01
5 Broy./Diag. 0.40E+00 7.0 0.01425435 -4911.6030948655 1.73E-01
6 Broy./Diag. 0.40E+00 7.8 0.00686860 -4911.6172738878 -1.42E-02
7 Broy./Diag. 0.40E+00 7.6 0.00399730 -4911.6311477948 -1.39E-02
8 Broy./Diag. 0.40E+00 9.4 0.00180881 -4911.6184864693 1.27E-02
9 Broy./Diag. 0.40E+00 8.3 0.00074440 -4911.6212034686 -2.72E-03
10 Broy./Diag. 0.40E+00 10.6 0.00117749 -4911.6199946925 1.21E-03
11 Broy./Diag. 0.40E+00 7.1 0.00079948 -4911.6232411364 -3.25E-03
12 Broy./Diag. 0.40E+00 7.1 0.00028750 -4911.6203747400 2.87E-03
13 Broy./Diag. 0.40E+00 7.1 0.00028203 -4911.6202215827 1.53E-04
14 Broy./Diag. 0.40E+00 7.3 0.00019086 -4911.6208861033 -6.65E-04
15 Broy./Diag. 0.40E+00 7.3 0.00012192 -4911.6202031247 6.83E-04
16 Broy./Diag. 0.40E+00 8.0 0.00005989 -4911.6202224507 -1.93E-05
17 Broy./Diag. 0.40E+00 7.1 0.00005731 -4911.6200446975 1.78E-04
18 Broy./Diag. 0.40E+00 7.1 0.00006217 -4911.6199343015 1.10E-04
19 Broy./Diag. 0.40E+00 7.3 0.00006475 -4911.6198435815 9.07E-05
20 Broy./Diag. 0.40E+00 7.2 0.00003374 -4911.6198125951 3.10E-05
21 Broy./Diag. 0.40E+00 6.9 0.00002249 -4911.6198548827 -4.23E-05
22 Broy./Diag. 0.40E+00 7.3 0.00000934 -4911.6197665450 8.83E-05
23 Broy./Diag. 0.40E+00 7.1 0.00001162 -4911.6197804687 -1.39E-05
24 Broy./Diag. 0.40E+00 6.7 0.00000907 -4911.6197895093 -9.04E-06
25 Broy./Diag. 0.40E+00 7.0 0.00001540 -4911.6197875181 1.99E-06
26 Broy./Diag. 0.40E+00 7.0 0.00001244 -4911.6197617093 2.58E-05
27 Broy./Diag. 0.40E+00 7.0 0.00000540 -4911.6198020101 -4.03E-05
28 Broy./Diag. 0.40E+00 6.8 0.00000276 -4911.6197753133 2.67E-05
29 Broy./Diag. 0.40E+00 7.3 0.00000336 -4911.6197916286 -1.63E-05
30 Broy./Diag. 0.40E+00 7.1 0.00000311 -4911.6197979882 -6.36E-06
31 Broy./Diag. 0.40E+00 6.9 0.00000488 -4911.6198027971 -4.81E-06
32 Broy./Diag. 0.40E+00 7.1 0.00000475 -4911.6197951206 7.68E-06
33 Broy./Diag. 0.40E+00 7.8 0.00000249 -4911.6198142216 -1.91E-05
34 Broy./Diag. 0.40E+00 7.2 0.00000133 -4911.6198062258 8.00E-06
35 Broy./Diag. 0.40E+00 7.3 0.00000148 -4911.6198146589 -8.43E-06
36 Broy./Diag. 0.40E+00 6.9 0.00000081 -4911.6198162458 -1.59E-06
*** SCF run converged in 36 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008213416002
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.02815793916307
Hartree energy: 1781.31462174454896
Exchange-correlation energy: -779.64047567088801
Electronic entropic energy: -0.23177989538453
Fermi energy: 0.08822286175343
Total energy: -4911.61981624581495
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.619814914372910
MD| ***************************************************************************
MD| Step number 232
MD| Time [fs] 464.000000
MD| Conserved quantity [hartree] -0.491124632211E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 274.444376 316.023148
MD| Energy drift per atom [K] 0.152005077184E+03 0.144071047783E+03
MD| Potential energy [hartree] -0.491161981491E+04 -0.491162938268E+04
MD| Kinetic energy [hartree] 0.373492807882E+00 0.379215694911E+00
MD| Temperature [K] 995.270548 1010.520697
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.03339010 -4911.6158515469 -4.91E+03
2 Broy./Diag. 0.40E+00 7.3 0.10601885 -4911.7282692550 -1.12E-01
3 Broy./Diag. 0.40E+00 7.3 0.12292215 -4911.3043622883 4.24E-01
4 Broy./Diag. 0.40E+00 7.2 0.05597347 -4911.7752780917 -4.71E-01
5 Broy./Diag. 0.40E+00 7.1 0.01398105 -4911.6079396645 1.67E-01
6 Broy./Diag. 0.40E+00 7.4 0.00637262 -4911.6171666461 -9.23E-03
7 Broy./Diag. 0.40E+00 7.2 0.00401924 -4911.6287693387 -1.16E-02
8 Broy./Diag. 0.40E+00 7.3 0.00188487 -4911.6188010684 9.97E-03
9 Broy./Diag. 0.40E+00 7.1 0.00085164 -4911.6211418230 -2.34E-03
10 Broy./Diag. 0.40E+00 7.3 0.00129671 -4911.6176213511 3.52E-03
11 Broy./Diag. 0.40E+00 6.9 0.00081774 -4911.6221998124 -4.58E-03
12 Broy./Diag. 0.40E+00 6.9 0.00028199 -4911.6196012585 2.60E-03
13 Broy./Diag. 0.40E+00 7.0 0.00026559 -4911.6192251131 3.76E-04
14 Broy./Diag. 0.40E+00 7.4 0.00018601 -4911.6196309278 -4.06E-04
15 Broy./Diag. 0.40E+00 7.1 0.00012605 -4911.6188812339 7.50E-04
16 Broy./Diag. 0.40E+00 7.2 0.00007281 -4911.6189431784 -6.19E-05
17 Broy./Diag. 0.40E+00 7.1 0.00005257 -4911.6185151944 4.28E-04
18 Broy./Diag. 0.40E+00 7.1 0.00004802 -4911.6185666716 -5.15E-05
19 Broy./Diag. 0.40E+00 7.1 0.00004253 -4911.6182642446 3.02E-04
20 Broy./Diag. 0.40E+00 7.3 0.00003248 -4911.6183939384 -1.30E-04
21 Broy./Diag. 0.40E+00 7.0 0.00001930 -4911.6182435419 1.50E-04
22 Broy./Diag. 0.40E+00 7.1 0.00001747 -4911.6183081304 -6.46E-05
23 Broy./Diag. 0.40E+00 7.1 0.00001729 -4911.6182223110 8.58E-05
24 Broy./Diag. 0.40E+00 7.1 0.00001524 -4911.6182817986 -5.95E-05
25 Broy./Diag. 0.40E+00 7.9 0.00001132 -4911.6182398740 4.19E-05
26 Broy./Diag. 0.40E+00 7.2 0.00000410 -4911.6182655473 -2.57E-05
27 Broy./Diag. 0.40E+00 6.9 0.00000652 -4911.6182510587 1.45E-05
28 Broy./Diag. 0.40E+00 7.3 0.00000370 -4911.6182778638 -2.68E-05
29 Broy./Diag. 0.40E+00 7.2 0.00000500 -4911.6182608745 1.70E-05
30 Broy./Diag. 0.40E+00 6.9 0.00000543 -4911.6182781419 -1.73E-05
31 Broy./Diag. 0.40E+00 7.3 0.00000393 -4911.6182724192 5.72E-06
32 Broy./Diag. 0.40E+00 7.0 0.00000199 -4911.6182837231 -1.13E-05
33 Broy./Diag. 0.40E+00 6.8 0.00000162 -4911.6182808842 2.84E-06
34 Broy./Diag. 0.40E+00 7.3 0.00000163 -4911.6182932439 -1.24E-05
35 Broy./Diag. 0.40E+00 6.9 0.00000195 -4911.6182872394 6.00E-06
36 Broy./Diag. 0.40E+00 7.2 0.00000206 -4911.6182958194 -8.58E-06
37 Broy./Diag. 0.40E+00 7.7 0.00000151 -4911.6182940689 1.75E-06
38 Broy./Diag. 0.40E+00 7.9 0.00000077 -4911.6182982308 -4.16E-06
*** SCF run converged in 38 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999974 -0.0000000026
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008219714056
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.05243284829203
Hartree energy: 1781.30051698325747
Exchange-correlation energy: -779.64920252396973
Electronic entropic energy: -0.23170520434178
Fermi energy: 0.08827752176139
Total energy: -4911.61829823075186
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.618295577749450
MD| ***************************************************************************
MD| Step number 233
MD| Time [fs] 466.000000
MD| Conserved quantity [hartree] -0.491124793190E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 281.549720 315.875193
MD| Energy drift per atom [K] 0.148660783269E+03 0.144090746219E+03
MD| Potential energy [hartree] -0.491161829558E+04 -0.491162933509E+04
MD| Kinetic energy [hartree] 0.370363675543E+00 0.379177703411E+00
MD| Temperature [K] 986.932145 1010.419458
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.02649448 -4911.6142273144 -4.91E+03
2 Broy./Diag. 0.40E+00 7.5 0.07936836 -4911.7120054764 -9.78E-02
3 Broy./Diag. 0.40E+00 7.0 0.10410017 -4911.3790331590 3.33E-01
4 Broy./Diag. 0.40E+00 7.5 0.05615893 -4911.7810764893 -4.02E-01
5 Broy./Diag. 0.40E+00 7.0 0.01433557 -4911.6032989399 1.78E-01
6 Broy./Diag. 0.40E+00 7.0 0.00590627 -4911.6196826417 -1.64E-02
7 Broy./Diag. 0.40E+00 7.3 0.00392398 -4911.6262133150 -6.53E-03
8 Broy./Diag. 0.40E+00 7.2 0.00188913 -4911.6181012557 8.11E-03
9 Broy./Diag. 0.40E+00 7.0 0.00102603 -4911.6208550909 -2.75E-03
10 Broy./Diag. 0.40E+00 7.1 0.00146279 -4911.6154748916 5.38E-03
11 Broy./Diag. 0.40E+00 7.1 0.00086683 -4911.6210472157 -5.57E-03
12 Broy./Diag. 0.40E+00 7.2 0.00030997 -4911.6185465063 2.50E-03
13 Broy./Diag. 0.40E+00 7.5 0.00027521 -4911.6182424787 3.04E-04
14 Broy./Diag. 0.40E+00 7.5 0.00020971 -4911.6181808351 6.16E-05
15 Broy./Diag. 0.40E+00 7.9 0.00016119 -4911.6173031215 8.78E-04
16 Broy./Diag. 0.40E+00 7.2 0.00009103 -4911.6175102519 -2.07E-04
17 Broy./Diag. 0.40E+00 6.7 0.00014452 -4911.6167038442 8.06E-04
18 Broy./Diag. 0.40E+00 7.1 0.00013828 -4911.6171234798 -4.20E-04
19 Broy./Diag. 0.40E+00 7.1 0.00007205 -4911.6166371057 4.86E-04
20 Broy./Diag. 0.40E+00 7.3 0.00003235 -4911.6166360730 1.03E-06
21 Broy./Diag. 0.40E+00 7.2 0.00002915 -4911.6166341248 1.95E-06
22 Broy./Diag. 0.40E+00 6.9 0.00001927 -4911.6165394604 9.47E-05
23 Broy./Diag. 0.40E+00 7.0 0.00001429 -4911.6165789591 -3.95E-05
24 Broy./Diag. 0.40E+00 7.7 0.00000727 -4911.6165148257 6.41E-05
25 Broy./Diag. 0.40E+00 7.2 0.00000506 -4911.6165347553 -1.99E-05
26 Broy./Diag. 0.40E+00 7.4 0.00000789 -4911.6165160924 1.87E-05
27 Broy./Diag. 0.40E+00 6.9 0.00000556 -4911.6165392917 -2.32E-05
28 Broy./Diag. 0.40E+00 7.5 0.00000448 -4911.6165226147 1.67E-05
29 Broy./Diag. 0.40E+00 6.9 0.00000394 -4911.6165495748 -2.70E-05
30 Broy./Diag. 0.40E+00 7.0 0.00000416 -4911.6165335549 1.60E-05
31 Broy./Diag. 0.40E+00 6.9 0.00000447 -4911.6165520431 -1.85E-05
32 Broy./Diag. 0.40E+00 7.0 0.00000328 -4911.6165459850 6.06E-06
33 Broy./Diag. 0.40E+00 7.0 0.00000224 -4911.6165548146 -8.83E-06
34 Broy./Diag. 0.40E+00 7.5 0.00000119 -4911.6165545436 2.71E-07
35 Broy./Diag. 0.40E+00 7.3 0.00000135 -4911.6165633156 -8.77E-06
36 Broy./Diag. 0.40E+00 7.3 0.00000179 -4911.6165578673 5.45E-06
37 Broy./Diag. 0.40E+00 7.0 0.00000144 -4911.6165678251 -9.96E-06
38 Broy./Diag. 0.40E+00 7.1 0.00000098 -4911.6165653907 2.43E-06
*** SCF run converged in 38 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008223604362
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.07926702596660
Hartree energy: 1781.28445986804331
Exchange-correlation energy: -779.65838803460315
Electronic entropic energy: -0.23156398478619
Fermi energy: 0.08834017486193
Total energy: -4911.61656539074920
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.616567004070021
MD| ***************************************************************************
MD| Step number 234
MD| Time [fs] 468.000000
MD| Conserved quantity [hartree] -0.491125580214E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 281.664676 315.728994
MD| Energy drift per atom [K] 0.132310646012E+03 0.144040403910E+03
MD| Potential energy [hartree] -0.491161656700E+04 -0.491162928053E+04
MD| Kinetic energy [hartree] 0.360764866304E+00 0.379099016073E+00
MD| Temperature [K] 961.353575 1010.209775
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.8 0.02715478 -4911.6126461285 -4.91E+03
2 Broy./Diag. 0.40E+00 6.9 0.03109700 -4911.6808593771 -6.82E-02
3 Broy./Diag. 0.40E+00 6.9 0.04470907 -4911.4979527021 1.83E-01
4 Broy./Diag. 0.40E+00 6.9 0.03872244 -4911.7352034439 -2.37E-01
5 Broy./Diag. 0.40E+00 7.2 0.01887118 -4911.5828575252 1.52E-01
6 Broy./Diag. 0.40E+00 7.1 0.00590347 -4911.6295941475 -4.67E-02
7 Broy./Diag. 0.40E+00 7.3 0.00394004 -4911.6197372746 9.86E-03
8 Broy./Diag. 0.40E+00 7.3 0.00190798 -4911.6165723864 3.16E-03
9 Broy./Diag. 0.40E+00 6.9 0.00072603 -4911.6198403146 -3.27E-03
10 Broy./Diag. 0.40E+00 7.3 0.00085555 -4911.6146046573 5.24E-03
11 Broy./Diag. 0.40E+00 6.7 0.00077803 -4911.6187942734 -4.19E-03
12 Broy./Diag. 0.40E+00 7.3 0.00057086 -4911.6164019240 2.39E-03
13 Broy./Diag. 0.40E+00 7.0 0.00029239 -4911.6173771832 -9.75E-04
14 Broy./Diag. 0.40E+00 7.6 0.00023952 -4911.6161817920 1.20E-03
15 Broy./Diag. 0.40E+00 7.3 0.00020747 -4911.6153710546 8.11E-04
16 Broy./Diag. 0.40E+00 6.9 0.00011521 -4911.6158384813 -4.67E-04
17 Broy./Diag. 0.40E+00 6.7 0.00016025 -4911.6149069276 9.32E-04
18 Broy./Diag. 0.40E+00 7.0 0.00013739 -4911.6153583700 -4.51E-04
19 Broy./Diag. 0.40E+00 7.1 0.00009096 -4911.6148861519 4.72E-04
20 Broy./Diag. 0.40E+00 7.1 0.00004386 -4911.6150058829 -1.20E-04
21 Broy./Diag. 0.40E+00 7.0 0.00003694 -4911.6148731094 1.33E-04
22 Broy./Diag. 0.40E+00 7.1 0.00002907 -4911.6147410811 1.32E-04
23 Broy./Diag. 0.40E+00 7.5 0.00001696 -4911.6148590541 -1.18E-04
24 Broy./Diag. 0.40E+00 7.3 0.00002909 -4911.6147520144 1.07E-04
25 Broy./Diag. 0.40E+00 7.4 0.00002767 -4911.6148229380 -7.09E-05
26 Broy./Diag. 0.40E+00 7.1 0.00001392 -4911.6147488634 7.41E-05
27 Broy./Diag. 0.40E+00 6.9 0.00001058 -4911.6147841021 -3.52E-05
28 Broy./Diag. 0.40E+00 7.3 0.00000960 -4911.6147866532 -2.55E-06
29 Broy./Diag. 0.40E+00 7.1 0.00000712 -4911.6147527021 3.40E-05
30 Broy./Diag. 0.40E+00 6.9 0.00000924 -4911.6147931624 -4.05E-05
31 Broy./Diag. 0.40E+00 6.9 0.00001059 -4911.6147671947 2.60E-05
32 Broy./Diag. 0.40E+00 7.5 0.00000734 -4911.6147964696 -2.93E-05
33 Broy./Diag. 0.40E+00 7.2 0.00000449 -4911.6147756341 2.08E-05
34 Broy./Diag. 0.40E+00 6.9 0.00000408 -4911.6147805403 -4.91E-06
35 Broy./Diag. 0.40E+00 7.3 0.00000305 -4911.6147963091 -1.58E-05
36 Broy./Diag. 0.40E+00 7.4 0.00000413 -4911.6147828668 1.34E-05
37 Broy./Diag. 0.40E+00 6.9 0.00000458 -4911.6147960260 -1.32E-05
38 Broy./Diag. 0.40E+00 7.1 0.00000297 -4911.6147859032 1.01E-05
39 Broy./Diag. 0.40E+00 7.5 0.00000197 -4911.6147970238 -1.11E-05
40 Broy./Diag. 0.40E+00 7.6 0.00000181 -4911.6147958917 1.13E-06
41 Broy./Diag. 0.40E+00 7.2 0.00000127 -4911.6147917645 4.13E-06
42 Broy./Diag. 0.40E+00 7.1 0.00000156 -4911.6147988193 -7.05E-06
43 Broy./Diag. 0.40E+00 7.1 0.00000192 -4911.6147947672 4.05E-06
44 Broy./Diag. 0.40E+00 7.1 0.00000128 -4911.6147999145 -5.15E-06
45 Broy./Diag. 0.40E+00 7.5 0.00000072 -4911.6147961539 3.76E-06
*** SCF run converged in 45 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999974 -0.0000000026
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008223578136
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.10214409639775
Hartree energy: 1781.27032189976626
Exchange-correlation energy: -779.66551814018067
Electronic entropic energy: -0.23140374252761
Fermi energy: 0.08839652628780
Total energy: -4911.61479615389453
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.614801404141872
MD| ***************************************************************************
MD| Step number 235
MD| Time [fs] 470.000000
MD| Conserved quantity [hartree] -0.491126401389E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 330.561103 315.792110
MD| Energy drift per atom [K] 0.115251014168E+03 0.143917895869E+03
MD| Potential energy [hartree] -0.491161480140E+04 -0.491162921892E+04
MD| Kinetic energy [hartree] 0.350787511387E+00 0.378978541585E+00
MD| Temperature [K] 934.766269 1009.888739
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.02736035 -4911.6102123289 -4.91E+03
2 Broy./Diag. 0.40E+00 7.2 0.02997546 -4911.6558770000 -4.57E-02
3 Broy./Diag. 0.40E+00 6.9 0.03388627 -4911.5723386215 8.35E-02
4 Broy./Diag. 0.40E+00 7.3 0.01825024 -4911.6325031410 -6.02E-02
5 Broy./Diag. 0.40E+00 7.1 0.01351809 -4911.6313428721 1.16E-03
6 Broy./Diag. 0.40E+00 6.8 0.01008020 -4911.5949081040 3.64E-02
7 Broy./Diag. 0.40E+00 7.5 0.00433827 -4911.6246760193 -2.98E-02
8 Broy./Diag. 0.40E+00 7.2 0.00164682 -4911.6095799450 1.51E-02
9 Broy./Diag. 0.40E+00 7.3 0.00076791 -4911.6176710823 -8.09E-03
10 Broy./Diag. 0.40E+00 7.1 0.00065545 -4911.6119865369 5.68E-03
11 Broy./Diag. 0.40E+00 7.1 0.00050748 -4911.6137800663 -1.79E-03
12 Broy./Diag. 0.40E+00 7.7 0.00066381 -4911.6149873327 -1.21E-03
13 Broy./Diag. 0.40E+00 7.6 0.00046595 -4911.6129507732 2.04E-03
14 Broy./Diag. 0.40E+00 8.3 0.00026254 -4911.6136526063 -7.02E-04
15 Broy./Diag. 0.40E+00 7.3 0.00021749 -4911.6123581247 1.29E-03
16 Broy./Diag. 0.40E+00 7.0 0.00015340 -4911.6133380109 -9.80E-04
17 Broy./Diag. 0.40E+00 7.2 0.00013276 -4911.6125657036 7.72E-04
18 Broy./Diag. 0.40E+00 7.3 0.00016763 -4911.6124092889 1.56E-04
19 Broy./Diag. 0.40E+00 7.1 0.00017631 -4911.6128070871 -3.98E-04
20 Broy./Diag. 0.40E+00 7.0 0.00009401 -4911.6123921337 4.15E-04
21 Broy./Diag. 0.40E+00 7.1 0.00005887 -4911.6125306320 -1.38E-04
22 Broy./Diag. 0.40E+00 7.6 0.00004337 -4911.6122257815 3.05E-04
23 Broy./Diag. 0.40E+00 7.1 0.00003255 -4911.6124148474 -1.89E-04
24 Broy./Diag. 0.40E+00 6.8 0.00003863 -4911.6124065412 8.31E-06
25 Broy./Diag. 0.40E+00 7.1 0.00004113 -4911.6122902132 1.16E-04
26 Broy./Diag. 0.40E+00 7.3 0.00002749 -4911.6123854964 -9.53E-05
27 Broy./Diag. 0.40E+00 7.1 0.00001478 -4911.6123133969 7.21E-05
28 Broy./Diag. 0.40E+00 7.5 0.00001252 -4911.6123780928 -6.47E-05
29 Broy./Diag. 0.40E+00 7.3 0.00000965 -4911.6123091875 6.89E-05
30 Broy./Diag. 0.40E+00 7.5 0.00001284 -4911.6123169039 -7.72E-06
31 Broy./Diag. 0.40E+00 7.1 0.00001313 -4911.6123508185 -3.39E-05
32 Broy./Diag. 0.40E+00 7.1 0.00001023 -4911.6123110321 3.98E-05
33 Broy./Diag. 0.40E+00 7.3 0.00000563 -4911.6123400866 -2.91E-05
34 Broy./Diag. 0.40E+00 7.7 0.00000462 -4911.6123100291 3.01E-05
35 Broy./Diag. 0.40E+00 7.3 0.00000363 -4911.6123325751 -2.25E-05
36 Broy./Diag. 0.40E+00 7.3 0.00000386 -4911.6123238509 8.72E-06
37 Broy./Diag. 0.40E+00 7.1 0.00000496 -4911.6123134186 1.04E-05
38 Broy./Diag. 0.40E+00 7.9 0.00000368 -4911.6123268936 -1.35E-05
39 Broy./Diag. 0.40E+00 6.5 0.00000199 -4911.6123151091 1.18E-05
40 Broy./Diag. 0.40E+00 7.1 0.00000181 -4911.6123241794 -9.07E-06
41 Broy./Diag. 0.40E+00 7.5 0.00000151 -4911.6123152244 8.96E-06
42 Broy./Diag. 0.40E+00 7.1 0.00000149 -4911.6123187978 -3.57E-06
43 Broy./Diag. 0.40E+00 7.0 0.00000229 -4911.6123213087 -2.51E-06
44 Broy./Diag. 0.40E+00 7.3 0.00000174 -4911.6123149964 6.31E-06
45 Broy./Diag. 0.40E+00 7.0 0.00000094 -4911.6123194804 -4.48E-06
*** SCF run converged in 45 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999974 -0.0000000026
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008221429795
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.11887380214193
Hartree energy: 1781.26035142711862
Exchange-correlation energy: -779.66992759956702
Electronic entropic energy: -0.23127679065558
Fermi energy: 0.08843415421337
Total energy: -4911.61231948040768
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.612316251091215
MD| ***************************************************************************
MD| Step number 236
MD| Time [fs] 472.000000
MD| Conserved quantity [hartree] -0.491124890432E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 334.254053 315.870338
MD| Energy drift per atom [K] 0.146640628336E+03 0.143929432871E+03
MD| Potential energy [hartree] -0.491161231625E+04 -0.491162914730E+04
MD| Kinetic energy [hartree] 0.363411935324E+00 0.378912581389E+00
MD| Temperature [K] 968.407392 1009.712970
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.02935880 -4911.6071379056 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.03257560 -4911.6172707998 -1.01E-02
3 Broy./Diag. 0.40E+00 7.9 0.03485435 -4911.6392712256 -2.20E-02
4 Broy./Diag. 0.40E+00 7.5 0.03212524 -4911.5598285576 7.94E-02
5 Broy./Diag. 0.40E+00 6.8 0.01809760 -4911.6570897134 -9.73E-02
6 Broy./Diag. 0.40E+00 7.2 0.00618924 -4911.5992855967 5.78E-02
7 Broy./Diag. 0.40E+00 7.5 0.00337432 -4911.6128021510 -1.35E-02
8 Broy./Diag. 0.40E+00 7.3 0.00197144 -4911.6101472273 2.65E-03
9 Broy./Diag. 0.40E+00 7.0 0.00086722 -4911.6151042559 -4.96E-03
10 Broy./Diag. 0.40E+00 7.3 0.00079974 -4911.6097514170 5.35E-03
11 Broy./Diag. 0.40E+00 7.5 0.00081302 -4911.6086634979 1.09E-03
12 Broy./Diag. 0.40E+00 7.5 0.00050582 -4911.6118594229 -3.20E-03
13 Broy./Diag. 0.40E+00 7.0 0.00025395 -4911.6103398898 1.52E-03
14 Broy./Diag. 0.40E+00 7.7 0.00028104 -4911.6101699432 1.70E-04
15 Broy./Diag. 0.40E+00 7.6 0.00024835 -4911.6095261003 6.44E-04
16 Broy./Diag. 0.40E+00 7.5 0.00012947 -4911.6102166082 -6.91E-04
17 Broy./Diag. 0.40E+00 7.2 0.00022161 -4911.6097254916 4.91E-04
18 Broy./Diag. 0.40E+00 7.4 0.00018055 -4911.6089922881 7.33E-04
19 Broy./Diag. 0.40E+00 7.3 0.00010153 -4911.6096552269 -6.63E-04
20 Broy./Diag. 0.40E+00 7.0 0.00005516 -4911.6094809527 1.74E-04
21 Broy./Diag. 0.40E+00 7.1 0.00006513 -4911.6093927305 8.82E-05
22 Broy./Diag. 0.40E+00 9.0 0.00004805 -4911.6091937280 1.99E-04
23 Broy./Diag. 0.40E+00 7.1 0.00004999 -4911.6093393908 -1.46E-04
24 Broy./Diag. 0.40E+00 11.3 0.00005048 -4911.6094171889 -7.78E-05
25 Broy./Diag. 0.40E+00 10.8 0.00002762 -4911.6092085678 2.09E-04
26 Broy./Diag. 0.40E+00 11.9 0.00001444 -4911.6092851657 -7.66E-05
27 Broy./Diag. 0.40E+00 7.5 0.00001516 -4911.6092753665 9.80E-06
28 Broy./Diag. 0.40E+00 6.7 0.00001375 -4911.6092993984 -2.40E-05
29 Broy./Diag. 0.40E+00 7.1 0.00001275 -4911.6092504514 4.89E-05
30 Broy./Diag. 0.40E+00 7.1 0.00001699 -4911.6092425471 7.90E-06
31 Broy./Diag. 0.40E+00 7.1 0.00001060 -4911.6093063923 -6.38E-05
32 Broy./Diag. 0.40E+00 7.5 0.00000541 -4911.6092551566 5.12E-05
33 Broy./Diag. 0.40E+00 7.3 0.00000580 -4911.6092649839 -9.83E-06
34 Broy./Diag. 0.40E+00 6.8 0.00000482 -4911.6092542964 1.07E-05
35 Broy./Diag. 0.40E+00 6.9 0.00000453 -4911.6092679255 -1.36E-05
36 Broy./Diag. 0.40E+00 7.3 0.00000549 -4911.6092652134 2.71E-06
37 Broy./Diag. 0.40E+00 7.7 0.00000390 -4911.6092464405 1.88E-05
38 Broy./Diag. 0.40E+00 7.2 0.00000183 -4911.6092653724 -1.89E-05
39 Broy./Diag. 0.40E+00 7.1 0.00000207 -4911.6092582542 7.12E-06
40 Broy./Diag. 0.40E+00 7.2 0.00000207 -4911.6092604265 -2.17E-06
41 Broy./Diag. 0.40E+00 7.5 0.00000187 -4911.6092547532 5.67E-06
42 Broy./Diag. 0.40E+00 7.3 0.00000242 -4911.6092570409 -2.29E-06
43 Broy./Diag. 0.40E+00 7.1 0.00000198 -4911.6092628138 -5.77E-06
44 Broy./Diag. 0.40E+00 7.1 0.00000098 -4911.6092529456 9.87E-06
*** SCF run converged in 44 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999974 -0.0000000026
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008219267356
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.13002350659326
Hartree energy: 1781.25417349372833
Exchange-correlation energy: -779.67194333676503
Electronic entropic energy: -0.23116631214383
Fermi energy: 0.08845730842987
Total energy: -4911.60925294560002
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.609255569201196
MD| ***************************************************************************
MD| Step number 237
MD| Time [fs] 474.000000
MD| Conserved quantity [hartree] -0.491124808120E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 342.110568 315.981056
MD| Energy drift per atom [K] 0.148350626492E+03 0.143948087696E+03
MD| Potential energy [hartree] -0.491160925557E+04 -0.491162906336E+04
MD| Kinetic energy [hartree] 0.361174371191E+00 0.378837736620E+00
MD| Temperature [K] 962.444809 1009.513527
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.02966773 -4911.6042335458 -4.91E+03
2 Broy./Diag. 0.40E+00 10.3 0.03634514 -4911.5876669384 1.66E-02
3 Broy./Diag. 0.40E+00 8.2 0.05301814 -4911.6962699815 -1.09E-01
4 Broy./Diag. 0.40E+00 11.0 0.03897885 -4911.5168982709 1.79E-01
5 Broy./Diag. 0.40E+00 7.6 0.01641262 -4911.6495803359 -1.33E-01
6 Broy./Diag. 0.40E+00 6.9 0.00465149 -4911.6028244534 4.68E-02
7 Broy./Diag. 0.40E+00 7.1 0.00240199 -4911.6061441510 -3.32E-03
8 Broy./Diag. 0.40E+00 7.3 0.00173353 -4911.6090902584 -2.95E-03
9 Broy./Diag. 0.40E+00 7.1 0.00082229 -4911.6112776439 -2.19E-03
10 Broy./Diag. 0.40E+00 7.8 0.00084705 -4911.6071234731 4.15E-03
11 Broy./Diag. 0.40E+00 7.1 0.00074270 -4911.6050308028 2.09E-03
12 Broy./Diag. 0.40E+00 7.1 0.00035769 -4911.6082874857 -3.26E-03
13 Broy./Diag. 0.40E+00 7.1 0.00019694 -4911.6072466817 1.04E-03
14 Broy./Diag. 0.40E+00 7.1 0.00017042 -4911.6068272318 4.19E-04
15 Broy./Diag. 0.40E+00 7.3 0.00017959 -4911.6066386125 1.89E-04
16 Broy./Diag. 0.40E+00 7.3 0.00011467 -4911.6069238445 -2.85E-04
17 Broy./Diag. 0.40E+00 7.1 0.00017422 -4911.6065945010 3.29E-04
18 Broy./Diag. 0.40E+00 7.1 0.00012762 -4911.6060199921 5.75E-04
19 Broy./Diag. 0.40E+00 7.3 0.00006744 -4911.6065540724 -5.34E-04
20 Broy./Diag. 0.40E+00 6.9 0.00004017 -4911.6064096227 1.44E-04
21 Broy./Diag. 0.40E+00 7.1 0.00003885 -4911.6062721415 1.37E-04
22 Broy./Diag. 0.40E+00 7.1 0.00003700 -4911.6062014340 7.07E-05
23 Broy./Diag. 0.40E+00 7.3 0.00003551 -4911.6062819324 -8.05E-05
24 Broy./Diag. 0.40E+00 7.3 0.00003723 -4911.6063208669 -3.89E-05
25 Broy./Diag. 0.40E+00 7.3 0.00001948 -4911.6061602084 1.61E-04
26 Broy./Diag. 0.40E+00 6.9 0.00001184 -4911.6062341911 -7.40E-05
27 Broy./Diag. 0.40E+00 7.7 0.00000764 -4911.6062422440 -8.05E-06
28 Broy./Diag. 0.40E+00 7.3 0.00001033 -4911.6062309489 1.13E-05
29 Broy./Diag. 0.40E+00 7.1 0.00000917 -4911.6062079652 2.30E-05
30 Broy./Diag. 0.40E+00 7.1 0.00001170 -4911.6062086647 -6.99E-07
31 Broy./Diag. 0.40E+00 7.3 0.00000719 -4911.6062511026 -4.24E-05
32 Broy./Diag. 0.40E+00 7.1 0.00000352 -4911.6062139085 3.72E-05
33 Broy./Diag. 0.40E+00 7.1 0.00000262 -4911.6062182188 -4.31E-06
34 Broy./Diag. 0.40E+00 7.0 0.00000284 -4911.6062208410 -2.62E-06
35 Broy./Diag. 0.40E+00 7.5 0.00000279 -4911.6062261919 -5.35E-06
36 Broy./Diag. 0.40E+00 6.9 0.00000344 -4911.6062242090 1.98E-06
37 Broy./Diag. 0.40E+00 7.3 0.00000272 -4911.6062147370 9.47E-06
38 Broy./Diag. 0.40E+00 7.6 0.00000126 -4911.6062287778 -1.40E-05
39 Broy./Diag. 0.40E+00 6.9 0.00000104 -4911.6062241843 4.59E-06
40 Broy./Diag. 0.40E+00 7.3 0.00000116 -4911.6062237534 4.31E-07
41 Broy./Diag. 0.40E+00 7.2 0.00000103 -4911.6062226475 1.11E-06
42 Broy./Diag. 0.40E+00 7.6 0.00000134 -4911.6062240078 -1.36E-06
43 Broy./Diag. 0.40E+00 6.9 0.00000102 -4911.6062271689 -3.16E-06
44 Broy./Diag. 0.40E+00 6.7 0.00000050 -4911.6062222303 4.94E-06
*** SCF run converged in 44 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999974 -0.0000000026
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008216919919
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.13149635925993
Hartree energy: 1781.25368725235694
Exchange-correlation energy: -779.67004806206205
Electronic entropic energy: -0.23101744903055
Fermi energy: 0.08846337285547
Total energy: -4911.60622223031805
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.606225318542783
MD| ***************************************************************************
MD| Step number 238
MD| Time [fs] 476.000000
MD| Conserved quantity [hartree] -0.491126369712E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 333.315606 316.053891
MD| Energy drift per atom [K] 0.115909089661E+03 0.143830276780E+03
MD| Potential energy [hartree] -0.491160622532E+04 -0.491162896741E+04
MD| Kinetic energy [hartree] 0.342528194330E+00 0.378685175518E+00
MD| Temperature [K] 912.757130 1009.106987
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.6 0.02668291 -4911.6013819354 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.04921525 -4911.5513832154 5.00E-02
3 Broy./Diag. 0.40E+00 6.9 0.06511395 -4911.7679782934 -2.17E-01
4 Broy./Diag. 0.40E+00 7.7 0.03865101 -4911.4980082496 2.70E-01
5 Broy./Diag. 0.40E+00 7.2 0.01311344 -4911.6253277306 -1.27E-01
6 Broy./Diag. 0.40E+00 6.9 0.00407167 -4911.6037272597 2.16E-02
7 Broy./Diag. 0.40E+00 6.9 0.00183886 -4911.6042276934 -5.00E-04
8 Broy./Diag. 0.40E+00 7.1 0.00118759 -4911.6050761282 -8.48E-04
9 Broy./Diag. 0.40E+00 7.4 0.00059092 -4911.6061561960 -1.08E-03
10 Broy./Diag. 0.40E+00 7.6 0.00050947 -4911.6039042028 2.25E-03
11 Broy./Diag. 0.40E+00 7.5 0.00045112 -4911.6029171512 9.87E-04
12 Broy./Diag. 0.40E+00 7.3 0.00030027 -4911.6048858753 -1.97E-03
13 Broy./Diag. 0.40E+00 6.8 0.00014775 -4911.6036764927 1.21E-03
14 Broy./Diag. 0.40E+00 7.2 0.00007008 -4911.6035863364 9.02E-05
15 Broy./Diag. 0.40E+00 7.3 0.00006597 -4911.6035480942 3.82E-05
16 Broy./Diag. 0.40E+00 6.7 0.00007616 -4911.6035761029 -2.80E-05
17 Broy./Diag. 0.40E+00 7.3 0.00005728 -4911.6032872844 2.89E-04
18 Broy./Diag. 0.40E+00 7.3 0.00006492 -4911.6032874901 -2.06E-07
19 Broy./Diag. 0.40E+00 7.2 0.00005728 -4911.6034329271 -1.45E-04
20 Broy./Diag. 0.40E+00 6.9 0.00003110 -4911.6031773982 2.56E-04
21 Broy./Diag. 0.40E+00 6.9 0.00001274 -4911.6032494705 -7.21E-05
22 Broy./Diag. 0.40E+00 6.9 0.00000865 -4911.6032180569 3.14E-05
23 Broy./Diag. 0.40E+00 6.7 0.00000691 -4911.6032212855 -3.23E-06
24 Broy./Diag. 0.40E+00 7.1 0.00000771 -4911.6031916933 2.96E-05
25 Broy./Diag. 0.40E+00 7.1 0.00000746 -4911.6031978706 -6.18E-06
26 Broy./Diag. 0.40E+00 6.9 0.00000532 -4911.6032021968 -4.33E-06
27 Broy./Diag. 0.40E+00 7.1 0.00000411 -4911.6031842504 1.79E-05
28 Broy./Diag. 0.40E+00 7.1 0.00000380 -4911.6031979068 -1.37E-05
29 Broy./Diag. 0.40E+00 7.6 0.00000327 -4911.6031893841 8.52E-06
30 Broy./Diag. 0.40E+00 7.1 0.00000282 -4911.6032018102 -1.24E-05
31 Broy./Diag. 0.40E+00 7.3 0.00000232 -4911.6031939891 7.82E-06
32 Broy./Diag. 0.40E+00 7.0 0.00000142 -4911.6032043685 -1.04E-05
33 Broy./Diag. 0.40E+00 7.4 0.00000140 -4911.6032044930 -1.25E-07
34 Broy./Diag. 0.40E+00 7.4 0.00000152 -4911.6032070593 -2.57E-06
35 Broy./Diag. 0.40E+00 7.2 0.00000122 -4911.6032073196 -2.60E-07
36 Broy./Diag. 0.40E+00 7.1 0.00000100 -4911.6032135164 -6.20E-06
37 Broy./Diag. 0.40E+00 7.2 0.00000082 -4911.6032090248 4.49E-06
*** SCF run converged in 37 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008215577484
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.12531904293792
Hartree energy: 1781.25818489365702
Exchange-correlation energy: -779.66552578933477
Electronic entropic energy: -0.23084683800461
Fermi energy: 0.08845154660055
Total energy: -4911.60320902483545
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.603213243187383
MD| ***************************************************************************
MD| Step number 239
MD| Time [fs] 478.000000
MD| Conserved quantity [hartree] -0.491127708778E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 272.994159 315.873724
MD| Energy drift per atom [K] 0.880904700657E+02 0.143597055831E+03
MD| Potential energy [hartree] -0.491160321324E+04 -0.491162885965E+04
MD| Kinetic energy [hartree] 0.326125461407E+00 0.378465260397E+00
MD| Temperature [K] 869.047703 1008.520965
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.8 0.02423319 -4911.5990272104 -4.91E+03
2 Broy./Diag. 0.40E+00 7.9 0.06058760 -4911.5350169985 6.40E-02
3 Broy./Diag. 0.40E+00 7.3 0.07232696 -4911.8264441795 -2.91E-01
4 Broy./Diag. 0.40E+00 7.2 0.03606197 -4911.4986447578 3.28E-01
5 Broy./Diag. 0.40E+00 7.2 0.01149836 -4911.6102776705 -1.12E-01
6 Broy./Diag. 0.40E+00 7.7 0.00382558 -4911.6039702954 6.31E-03
7 Broy./Diag. 0.40E+00 7.1 0.00169628 -4911.6018590762 2.11E-03
8 Broy./Diag. 0.40E+00 7.6 0.00099159 -4911.6028544009 -9.95E-04
9 Broy./Diag. 0.40E+00 7.3 0.00034342 -4911.6021615261 6.93E-04
10 Broy./Diag. 0.40E+00 8.1 0.00040079 -4911.6018533398 3.08E-04
11 Broy./Diag. 0.40E+00 6.9 0.00025549 -4911.6008664409 9.87E-04
12 Broy./Diag. 0.40E+00 7.1 0.00020225 -4911.6020847790 -1.22E-03
13 Broy./Diag. 0.40E+00 6.8 0.00012482 -4911.6008975914 1.19E-03
14 Broy./Diag. 0.40E+00 7.1 0.00005885 -4911.6010068488 -1.09E-04
15 Broy./Diag. 0.40E+00 7.1 0.00003740 -4911.6010647446 -5.79E-05
16 Broy./Diag. 0.40E+00 7.3 0.00003750 -4911.6009462195 1.19E-04
17 Broy./Diag. 0.40E+00 7.1 0.00002165 -4911.6007997612 1.46E-04
18 Broy./Diag. 0.40E+00 7.6 0.00002005 -4911.6008753181 -7.56E-05
19 Broy./Diag. 0.40E+00 7.0 0.00001981 -4911.6007715773 1.04E-04
20 Broy./Diag. 0.40E+00 7.1 0.00001292 -4911.6007463305 2.52E-05
21 Broy./Diag. 0.40E+00 7.0 0.00000736 -4911.6007624819 -1.62E-05
22 Broy./Diag. 0.40E+00 7.3 0.00000697 -4911.6007402158 2.23E-05
23 Broy./Diag. 0.40E+00 6.8 0.00000338 -4911.6007106462 2.96E-05
24 Broy./Diag. 0.40E+00 7.3 0.00000366 -4911.6007235319 -1.29E-05
25 Broy./Diag. 0.40E+00 7.6 0.00000423 -4911.6007149644 8.57E-06
26 Broy./Diag. 0.40E+00 7.4 0.00000394 -4911.6006977068 1.73E-05
27 Broy./Diag. 0.40E+00 8.0 0.00000360 -4911.6007146186 -1.69E-05
28 Broy./Diag. 0.40E+00 7.3 0.00000305 -4911.6007064203 8.20E-06
29 Broy./Diag. 0.40E+00 7.0 0.00000173 -4911.6007090666 -2.65E-06
30 Broy./Diag. 0.40E+00 7.7 0.00000135 -4911.6007091195 -5.28E-08
31 Broy./Diag. 0.40E+00 7.3 0.00000127 -4911.6007173901 -8.27E-06
32 Broy./Diag. 0.40E+00 7.2 0.00000136 -4911.6007096224 7.77E-06
33 Broy./Diag. 0.40E+00 6.9 0.00000153 -4911.6007189344 -9.31E-06
34 Broy./Diag. 0.40E+00 7.1 0.00000119 -4911.6007181284 8.06E-07
35 Broy./Diag. 0.40E+00 6.8 0.00000074 -4911.6007191509 -1.02E-06
*** SCF run converged in 35 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008213012519
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.11522728696991
Hartree energy: 1781.26527610352332
Exchange-correlation energy: -779.66023069216203
Electronic entropic energy: -0.23065145896505
Fermi energy: 0.08842821323217
Total energy: -4911.60071915094704
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.600723133875363
MD| ***************************************************************************
MD| Step number 240
MD| Time [fs] 480.000000
MD| Conserved quantity [hartree] -0.491127856995E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 262.885061 315.652938
MD| Energy drift per atom [K] 0.850113232895E+02 0.143352948612E+03
MD| Potential energy [hartree] -0.491160072313E+04 -0.491162874241E+04
MD| Kinetic energy [hartree] 0.322153186528E+00 0.378230626756E+00
MD| Temperature [K] 858.462524 1007.895721
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.0 0.02739953 -4911.5972318885 -4.91E+03
2 Broy./Diag. 0.40E+00 6.9 0.07213955 -4911.5163610170 8.09E-02
3 Broy./Diag. 0.40E+00 7.0 0.08025586 -4911.8989394888 -3.83E-01
4 Broy./Diag. 0.40E+00 7.3 0.03704014 -4911.4993109476 4.00E-01
5 Broy./Diag. 0.40E+00 6.8 0.01359374 -4911.6075742789 -1.08E-01
6 Broy./Diag. 0.40E+00 7.2 0.00423924 -4911.5998898824 7.68E-03
7 Broy./Diag. 0.40E+00 7.0 0.00189390 -4911.6025445835 -2.65E-03
8 Broy./Diag. 0.40E+00 7.1 0.00121538 -4911.5988067832 3.74E-03
9 Broy./Diag. 0.40E+00 7.7 0.00046430 -4911.6001149450 -1.31E-03
10 Broy./Diag. 0.40E+00 7.3 0.00039578 -4911.6005970613 -4.82E-04
11 Broy./Diag. 0.40E+00 7.1 0.00020023 -4911.5993786825 1.22E-03
12 Broy./Diag. 0.40E+00 6.9 0.00018227 -4911.5999958523 -6.17E-04
13 Broy./Diag. 0.40E+00 7.0 0.00012796 -4911.5992602881 7.36E-04
14 Broy./Diag. 0.40E+00 7.5 0.00005756 -4911.5993177888 -5.75E-05
15 Broy./Diag. 0.40E+00 6.7 0.00004753 -4911.5992951576 2.26E-05
16 Broy./Diag. 0.40E+00 7.3 0.00003631 -4911.5992864164 8.74E-06
17 Broy./Diag. 0.40E+00 7.1 0.00003418 -4911.5988491614 4.37E-04
18 Broy./Diag. 0.40E+00 6.9 0.00003724 -4911.5991502563 -3.01E-04
19 Broy./Diag. 0.40E+00 7.5 0.00003775 -4911.5989575416 1.93E-04
20 Broy./Diag. 0.40E+00 7.1 0.00001472 -4911.5989678698 -1.03E-05
21 Broy./Diag. 0.40E+00 6.7 0.00000740 -4911.5989635617 4.31E-06
22 Broy./Diag. 0.40E+00 7.5 0.00000729 -4911.5989518942 1.17E-05
23 Broy./Diag. 0.40E+00 7.3 0.00000445 -4911.5988782188 7.37E-05
24 Broy./Diag. 0.40E+00 7.1 0.00000830 -4911.5989321739 -5.40E-05
25 Broy./Diag. 0.40E+00 7.2 0.00000718 -4911.5988851522 4.70E-05
26 Broy./Diag. 0.40E+00 7.1 0.00000370 -4911.5988986696 -1.35E-05
27 Broy./Diag. 0.40E+00 7.0 0.00000189 -4911.5988982181 4.52E-07
28 Broy./Diag. 0.40E+00 7.2 0.00000174 -4911.5989021680 -3.95E-06
29 Broy./Diag. 0.40E+00 6.9 0.00000154 -4911.5988880043 1.42E-05
30 Broy./Diag. 0.40E+00 7.3 0.00000168 -4911.5989090586 -2.11E-05
31 Broy./Diag. 0.40E+00 7.0 0.00000220 -4911.5989000948 8.96E-06
32 Broy./Diag. 0.40E+00 7.3 0.00000169 -4911.5989047318 -4.64E-06
33 Broy./Diag. 0.40E+00 7.3 0.00000102 -4911.5989059288 -1.20E-06
34 Broy./Diag. 0.40E+00 7.2 0.00000054 -4911.5989094823 -3.55E-06
*** SCF run converged in 34 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999974 -0.0000000026
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008208096012
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.10591245453725
Hartree energy: 1781.27152854615474
Exchange-correlation energy: -779.65563451657113
Electronic entropic energy: -0.23037550893409
Fermi energy: 0.08840130640322
Total energy: -4911.59890948234170
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.598912854321497
MD| ***************************************************************************
MD| Step number 241
MD| Time [fs] 482.000000
MD| Conserved quantity [hartree] -0.491126376498E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 251.242692 315.385676
MD| Energy drift per atom [K] 0.115768121970E+03 0.143238488751E+03
MD| Potential energy [hartree] -0.491159891285E+04 -0.491162861864E+04
MD| Kinetic energy [hartree] 0.335147874475E+00 0.378051860149E+00
MD| Temperature [K] 893.090313 1007.419350
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.03033622 -4911.5963709029 -4.91E+03
2 Broy./Diag. 0.40E+00 6.9 0.08756372 -4911.4992979581 9.71E-02
3 Broy./Diag. 0.40E+00 7.3 0.09238556 -4911.9421008030 -4.43E-01
4 Broy./Diag. 0.40E+00 7.1 0.03816032 -4911.4943402197 4.48E-01
5 Broy./Diag. 0.40E+00 7.1 0.01343898 -4911.6021959374 -1.08E-01
6 Broy./Diag. 0.40E+00 6.9 0.00441782 -4911.5973587780 4.84E-03
7 Broy./Diag. 0.40E+00 6.8 0.00173582 -4911.6036867880 -6.33E-03
8 Broy./Diag. 0.40E+00 6.9 0.00115434 -4911.5961731119 7.51E-03
9 Broy./Diag. 0.40E+00 6.4 0.00046914 -4911.5982045393 -2.03E-03
10 Broy./Diag. 0.40E+00 7.2 0.00034158 -4911.6000907032 -1.89E-03
11 Broy./Diag. 0.40E+00 7.4 0.00013572 -4911.5984869056 1.60E-03
12 Broy./Diag. 0.40E+00 7.0 0.00011809 -4911.5983060966 1.81E-04
13 Broy./Diag. 0.40E+00 7.3 0.00008860 -4911.5988153093 -5.09E-04
14 Broy./Diag. 0.40E+00 8.3 0.00005129 -4911.5983402574 4.75E-04
15 Broy./Diag. 0.40E+00 6.9 0.00009024 -4911.5981024652 2.38E-04
16 Broy./Diag. 0.40E+00 7.2 0.00009261 -4911.5984504370 -3.48E-04
17 Broy./Diag. 0.40E+00 6.9 0.00005963 -4911.5980761088 3.74E-04
18 Broy./Diag. 0.40E+00 7.3 0.00001938 -4911.5981053631 -2.93E-05
19 Broy./Diag. 0.40E+00 7.5 0.00001735 -4911.5981150448 -9.68E-06
20 Broy./Diag. 0.40E+00 7.3 0.00001220 -4911.5980397233 7.53E-05
21 Broy./Diag. 0.40E+00 6.8 0.00001067 -4911.5980180853 2.16E-05
22 Broy./Diag. 0.40E+00 6.8 0.00001842 -4911.5980296220 -1.15E-05
23 Broy./Diag. 0.40E+00 7.5 0.00001378 -4911.5979792963 5.03E-05
24 Broy./Diag. 0.40E+00 7.1 0.00000414 -4911.5980125068 -3.32E-05
25 Broy./Diag. 0.40E+00 6.9 0.00000293 -4911.5979904565 2.21E-05
26 Broy./Diag. 0.40E+00 7.5 0.00000193 -4911.5980018484 -1.14E-05
27 Broy./Diag. 0.40E+00 7.1 0.00000201 -4911.5979988668 2.98E-06
28 Broy./Diag. 0.40E+00 7.3 0.00000428 -4911.5979947485 4.12E-06
29 Broy./Diag. 0.40E+00 7.3 0.00000406 -4911.5979943830 3.65E-07
30 Broy./Diag. 0.40E+00 8.0 0.00000206 -4911.5980068124 -1.24E-05
31 Broy./Diag. 0.40E+00 7.0 0.00000094 -4911.5979966232 1.02E-05
*** SCF run converged in 31 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008202682447
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.09637173591454
Hartree energy: 1781.27736184593050
Exchange-correlation energy: -779.65130928813028
Electronic entropic energy: -0.23008044943502
Fermi energy: 0.08837214825669
Total energy: -4911.59799662323076
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.598011904410669
MD| ***************************************************************************
MD| Step number 242
MD| Time [fs] 484.000000
MD| Conserved quantity [hartree] -0.491128040721E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 229.861489 315.032270
MD| Energy drift per atom [K] 0.811944748186E+02 0.142982108528E+03
MD| Potential energy [hartree] -0.491159801190E+04 -0.491162849216E+04
MD| Kinetic energy [hartree] 0.317604694410E+00 0.377802078472E+00
MD| Temperature [K] 846.341861 1006.753741
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.0 0.02746840 -4911.5965704096 -4.91E+03
2 Broy./Diag. 0.40E+00 7.9 0.07243486 -4911.5037141775 9.29E-02
3 Broy./Diag. 0.40E+00 7.2 0.07976073 -4911.8931565146 -3.89E-01
4 Broy./Diag. 0.40E+00 7.5 0.03591886 -4911.4839878176 4.09E-01
5 Broy./Diag. 0.40E+00 7.1 0.01275886 -4911.6022097299 -1.18E-01
6 Broy./Diag. 0.40E+00 7.2 0.00479469 -4911.5963555004 5.85E-03
7 Broy./Diag. 0.40E+00 7.8 0.00140249 -4911.6019293147 -5.57E-03
8 Broy./Diag. 0.40E+00 7.3 0.00105685 -4911.5975413629 4.39E-03
9 Broy./Diag. 0.40E+00 7.7 0.00039282 -4911.5974742820 6.71E-05
10 Broy./Diag. 0.40E+00 7.1 0.00023087 -4911.5992742133 -1.80E-03
11 Broy./Diag. 0.40E+00 7.3 0.00012605 -4911.5981989159 1.08E-03
12 Broy./Diag. 0.40E+00 6.9 0.00010384 -4911.5980680433 1.31E-04
13 Broy./Diag. 0.40E+00 7.5 0.00006938 -4911.5984239261 -3.56E-04
14 Broy./Diag. 0.40E+00 7.3 0.00008348 -4911.5982243606 2.00E-04
15 Broy./Diag. 0.40E+00 6.9 0.00010034 -4911.5980507091 1.74E-04
16 Broy./Diag. 0.40E+00 7.0 0.00007288 -4911.5983573852 -3.07E-04
17 Broy./Diag. 0.40E+00 7.3 0.00004507 -4911.5980620762 2.95E-04
18 Broy./Diag. 0.40E+00 7.3 0.00002252 -4911.5982098888 -1.48E-04
19 Broy./Diag. 0.40E+00 7.1 0.00001970 -4911.5981753340 3.46E-05
20 Broy./Diag. 0.40E+00 7.1 0.00001480 -4911.5981597365 1.56E-05
21 Broy./Diag. 0.40E+00 7.4 0.00001609 -4911.5981742182 -1.45E-05
22 Broy./Diag. 0.40E+00 7.5 0.00001510 -4911.5981723245 1.89E-06
23 Broy./Diag. 0.40E+00 7.3 0.00000889 -4911.5981252080 4.71E-05
24 Broy./Diag. 0.40E+00 6.9 0.00000351 -4911.5981753155 -5.01E-05
25 Broy./Diag. 0.40E+00 7.2 0.00000412 -4911.5981545830 2.07E-05
26 Broy./Diag. 0.40E+00 6.7 0.00000288 -4911.5981543125 2.71E-07
27 Broy./Diag. 0.40E+00 6.9 0.00000289 -4911.5981662199 -1.19E-05
28 Broy./Diag. 0.40E+00 6.8 0.00000460 -4911.5981588048 7.42E-06
29 Broy./Diag. 0.40E+00 7.4 0.00000338 -4911.5981452035 1.36E-05
30 Broy./Diag. 0.40E+00 7.5 0.00000133 -4911.5981672409 -2.20E-05
31 Broy./Diag. 0.40E+00 7.3 0.00000164 -4911.5981604645 6.78E-06
32 Broy./Diag. 0.40E+00 7.1 0.00000130 -4911.5981580510 2.41E-06
33 Broy./Diag. 0.40E+00 7.3 0.00000129 -4911.5981646974 -6.65E-06
34 Broy./Diag. 0.40E+00 7.1 0.00000170 -4911.5981613783 3.32E-06
35 Broy./Diag. 0.40E+00 7.0 0.00000164 -4911.5981577496 3.63E-06
36 Broy./Diag. 0.40E+00 6.8 0.00000078 -4911.5981675810 -9.83E-06
*** SCF run converged in 36 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008197387362
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.07641302087359
Hartree energy: 1781.28917407072254
Exchange-correlation energy: -779.64357334159092
Electronic entropic energy: -0.22984077290573
Fermi energy: 0.08832240114426
Total energy: -4911.59816758100351
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.598163041350745
MD| ***************************************************************************
MD| Step number 243
MD| Time [fs] 486.000000
MD| Conserved quantity [hartree] -0.491128353005E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 269.051376 314.843048
MD| Energy drift per atom [K] 0.747068910556E+02 0.142701140555E+03
MD| Potential energy [hartree] -0.491159816304E+04 -0.491162836735E+04
MD| Kinetic energy [hartree] 0.314632994420E+00 0.377542123394E+00
MD| Temperature [K] 838.422979 1006.061022
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.03028059 -4911.5971370709 -4.91E+03
2 Broy./Diag. 0.40E+00 10.3 0.07896113 -4911.4778696755 1.19E-01
3 Broy./Diag. 0.40E+00 9.1 0.07679416 -4911.9066261620 -4.29E-01
4 Broy./Diag. 0.40E+00 11.5 0.03343220 -4911.4690701029 4.38E-01
5 Broy./Diag. 0.40E+00 9.1 0.01380086 -4911.5980604714 -1.29E-01
6 Broy./Diag. 0.40E+00 7.2 0.00628451 -4911.5948769221 3.18E-03
7 Broy./Diag. 0.40E+00 7.5 0.00182521 -4911.6053565662 -1.05E-02
8 Broy./Diag. 0.40E+00 7.3 0.00086585 -4911.5954351737 9.92E-03
9 Broy./Diag. 0.40E+00 7.0 0.00045111 -4911.5978168806 -2.38E-03
10 Broy./Diag. 0.40E+00 7.1 0.00022010 -4911.6000079378 -2.19E-03
11 Broy./Diag. 0.40E+00 6.9 0.00014189 -4911.5987388577 1.27E-03
12 Broy./Diag. 0.40E+00 7.1 0.00012777 -4911.5983670059 3.72E-04
13 Broy./Diag. 0.40E+00 7.2 0.00008779 -4911.5992093511 -8.42E-04
14 Broy./Diag. 0.40E+00 7.1 0.00009456 -4911.5988131461 3.96E-04
15 Broy./Diag. 0.40E+00 6.8 0.00012767 -4911.5985264952 2.87E-04
16 Broy./Diag. 0.40E+00 7.3 0.00008704 -4911.5991472939 -6.21E-04
17 Broy./Diag. 0.40E+00 7.0 0.00004028 -4911.5988676963 2.80E-04
18 Broy./Diag. 0.40E+00 7.2 0.00002968 -4911.5988820370 -1.43E-05
19 Broy./Diag. 0.40E+00 7.3 0.00002234 -4911.5989611019 -7.91E-05
20 Broy./Diag. 0.40E+00 6.9 0.00001403 -4911.5989233446 3.78E-05
21 Broy./Diag. 0.40E+00 7.3 0.00001897 -4911.5989090654 1.43E-05
22 Broy./Diag. 0.40E+00 7.3 0.00001611 -4911.5989403381 -3.13E-05
23 Broy./Diag. 0.40E+00 8.4 0.00000846 -4911.5989161505 2.42E-05
24 Broy./Diag. 0.40E+00 6.9 0.00000412 -4911.5989408416 -2.47E-05
25 Broy./Diag. 0.40E+00 6.9 0.00000449 -4911.5989205746 2.03E-05
26 Broy./Diag. 0.40E+00 10.1 0.00000335 -4911.5989305458 -9.97E-06
27 Broy./Diag. 0.40E+00 6.6 0.00000278 -4911.5989362902 -5.74E-06
28 Broy./Diag. 0.40E+00 10.4 0.00000467 -4911.5989251395 1.12E-05
29 Broy./Diag. 0.40E+00 8.4 0.00000401 -4911.5989232590 1.88E-06
30 Broy./Diag. 0.40E+00 7.1 0.00000183 -4911.5989402878 -1.70E-05
31 Broy./Diag. 0.40E+00 7.1 0.00000138 -4911.5989249881 1.53E-05
32 Broy./Diag. 0.40E+00 7.3 0.00000180 -4911.5989278577 -2.87E-06
33 Broy./Diag. 0.40E+00 7.3 0.00000121 -4911.5989329649 -5.11E-06
34 Broy./Diag. 0.40E+00 7.7 0.00000176 -4911.5989246858 8.28E-06
35 Broy./Diag. 0.40E+00 6.9 0.00000194 -4911.5989245796 1.06E-07
36 Broy./Diag. 0.40E+00 7.3 0.00000089 -4911.5989335394 -8.96E-06
*** SCF run converged in 36 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008193530742
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.05215468095366
Hartree energy: 1781.30321589930463
Exchange-correlation energy: -779.63433381550931
Electronic entropic energy: -0.22962970515648
Fermi energy: 0.08825775168279
Total energy: -4911.59893353939788
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.598928478027119
MD| ***************************************************************************
MD| Step number 244
MD| Time [fs] 488.000000
MD| Conserved quantity [hartree] -0.491127250600E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 286.444328 314.726660
MD| Energy drift per atom [K] 0.976089680624E+02 0.142516336569E+03
MD| Potential energy [hartree] -0.491159892848E+04 -0.491162824670E+04
MD| Kinetic energy [hartree] 0.326422481723E+00 0.377332616665E+00
MD| Temperature [K] 869.839192 1005.502736
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.03119514 -4911.5979180693 -4.91E+03
2 Broy./Diag. 0.40E+00 6.8 0.07735944 -4911.4894158461 1.09E-01
3 Broy./Diag. 0.40E+00 7.1 0.08004156 -4911.8850904086 -3.96E-01
4 Broy./Diag. 0.40E+00 7.5 0.03255352 -4911.4585880867 4.27E-01
5 Broy./Diag. 0.40E+00 7.1 0.01363929 -4911.5989112843 -1.40E-01
6 Broy./Diag. 0.40E+00 7.1 0.00772381 -4911.5958193095 3.09E-03
7 Broy./Diag. 0.40E+00 6.9 0.00229290 -4911.6080948591 -1.23E-02
8 Broy./Diag. 0.40E+00 7.3 0.00090783 -4911.5967957270 1.13E-02
9 Broy./Diag. 0.40E+00 7.3 0.00052530 -4911.5984827540 -1.69E-03
10 Broy./Diag. 0.40E+00 7.2 0.00025824 -4911.6019009666 -3.42E-03
11 Broy./Diag. 0.40E+00 7.1 0.00013739 -4911.5999053798 2.00E-03
12 Broy./Diag. 0.40E+00 6.9 0.00015423 -4911.5997000488 2.05E-04
13 Broy./Diag. 0.40E+00 7.8 0.00014255 -4911.6004623140 -7.62E-04
14 Broy./Diag. 0.40E+00 7.5 0.00014587 -4911.6001377616 3.25E-04
15 Broy./Diag. 0.40E+00 7.0 0.00011987 -4911.5994946199 6.43E-04
16 Broy./Diag. 0.40E+00 7.2 0.00004629 -4911.6002950957 -8.00E-04
17 Broy./Diag. 0.40E+00 7.2 0.00004660 -4911.5999505800 3.45E-04
18 Broy./Diag. 0.40E+00 7.5 0.00002610 -4911.6000318930 -8.13E-05
19 Broy./Diag. 0.40E+00 7.9 0.00002221 -4911.6000461273 -1.42E-05
20 Broy./Diag. 0.40E+00 7.1 0.00002742 -4911.6000485286 -2.40E-06
21 Broy./Diag. 0.40E+00 7.3 0.00002486 -4911.5999680990 8.04E-05
22 Broy./Diag. 0.40E+00 7.2 0.00001119 -4911.6000568160 -8.87E-05
23 Broy./Diag. 0.40E+00 7.0 0.00000600 -4911.6000173092 3.95E-05
24 Broy./Diag. 0.40E+00 7.1 0.00000581 -4911.6000337013 -1.64E-05
25 Broy./Diag. 0.40E+00 7.3 0.00000406 -4911.6000177057 1.60E-05
26 Broy./Diag. 0.40E+00 7.3 0.00000611 -4911.6000234839 -5.78E-06
27 Broy./Diag. 0.40E+00 7.5 0.00000480 -4911.6000130477 1.04E-05
28 Broy./Diag. 0.40E+00 7.3 0.00000397 -4911.6000200332 -6.99E-06
29 Broy./Diag. 0.40E+00 7.1 0.00000221 -4911.6000081954 1.18E-05
30 Broy./Diag. 0.40E+00 7.4 0.00000196 -4911.6000199557 -1.18E-05
31 Broy./Diag. 0.40E+00 7.1 0.00000136 -4911.6000110650 8.89E-06
32 Broy./Diag. 0.40E+00 7.5 0.00000184 -4911.6000146683 -3.60E-06
33 Broy./Diag. 0.40E+00 7.3 0.00000251 -4911.6000135092 1.16E-06
34 Broy./Diag. 0.40E+00 6.9 0.00000176 -4911.6000154378 -1.93E-06
35 Broy./Diag. 0.40E+00 6.9 0.00000082 -4911.6000102827 5.16E-06
*** SCF run converged in 35 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008191947062
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.03701451410871
Hartree energy: 1781.31134201897589
Exchange-correlation energy: -779.62858920292160
Electronic entropic energy: -0.22943704636850
Fermi energy: 0.08820568229109
Total energy: -4911.60001028265287
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.600014959970395
MD| ***************************************************************************
MD| Step number 245
MD| Time [fs] 490.000000
MD| Conserved quantity [hartree] -0.491125884686E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 261.272196 314.508479
MD| Energy drift per atom [K] 0.125985343111E+03 0.142448863127E+03
MD| Potential energy [hartree] -0.491160001496E+04 -0.491162813147E+04
MD| Kinetic energy [hartree] 0.341168100130E+00 0.377185006394E+00
MD| Temperature [K] 909.132799 1005.109389
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.03065892 -4911.5988066807 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.06376623 -4911.5407806022 5.80E-02
3 Broy./Diag. 0.40E+00 7.5 0.07151617 -4911.7848078526 -2.44E-01
4 Broy./Diag. 0.40E+00 6.9 0.02822994 -4911.4779015470 3.07E-01
5 Broy./Diag. 0.40E+00 7.3 0.01233691 -4911.6095376632 -1.32E-01
6 Broy./Diag. 0.40E+00 7.3 0.00806121 -4911.5929169232 1.66E-02
7 Broy./Diag. 0.40E+00 8.5 0.00271039 -4911.6077618274 -1.48E-02
8 Broy./Diag. 0.40E+00 6.9 0.00127387 -4911.5999226476 7.84E-03
9 Broy./Diag. 0.40E+00 7.1 0.00060344 -4911.5991570951 7.66E-04
10 Broy./Diag. 0.40E+00 7.3 0.00044229 -4911.6034112719 -4.25E-03
11 Broy./Diag. 0.40E+00 7.2 0.00028091 -4911.6007896744 2.62E-03
12 Broy./Diag. 0.40E+00 7.4 0.00027998 -4911.6010619166 -2.72E-04
13 Broy./Diag. 0.40E+00 7.1 0.00021347 -4911.6008723757 1.90E-04
14 Broy./Diag. 0.40E+00 7.3 0.00012693 -4911.6014136383 -5.41E-04
15 Broy./Diag. 0.40E+00 7.2 0.00005490 -4911.6009211164 4.93E-04
16 Broy./Diag. 0.40E+00 7.1 0.00005463 -4911.6008646216 5.65E-05
17 Broy./Diag. 0.40E+00 7.3 0.00004495 -4911.6011936772 -3.29E-04
18 Broy./Diag. 0.40E+00 7.3 0.00002186 -4911.6009133591 2.80E-04
19 Broy./Diag. 0.40E+00 7.2 0.00002462 -4911.6010035283 -9.02E-05
20 Broy./Diag. 0.40E+00 7.3 0.00002640 -4911.6010529019 -4.94E-05
21 Broy./Diag. 0.40E+00 7.0 0.00001761 -4911.6009409702 1.12E-04
22 Broy./Diag. 0.40E+00 7.3 0.00000683 -4911.6009684804 -2.75E-05
23 Broy./Diag. 0.40E+00 7.1 0.00000545 -4911.6010107895 -4.23E-05
24 Broy./Diag. 0.40E+00 7.7 0.00000554 -4911.6009697598 4.10E-05
25 Broy./Diag. 0.40E+00 7.3 0.00000694 -4911.6009760140 -6.25E-06
26 Broy./Diag. 0.40E+00 7.0 0.00000694 -4911.6009951165 -1.91E-05
27 Broy./Diag. 0.40E+00 7.4 0.00000432 -4911.6009636671 3.14E-05
28 Broy./Diag. 0.40E+00 7.3 0.00000243 -4911.6009768891 -1.32E-05
29 Broy./Diag. 0.40E+00 7.3 0.00000181 -4911.6009812642 -4.38E-06
30 Broy./Diag. 0.40E+00 7.3 0.00000174 -4911.6009693667 1.19E-05
31 Broy./Diag. 0.40E+00 7.1 0.00000169 -4911.6009730873 -3.72E-06
32 Broy./Diag. 0.40E+00 6.9 0.00000230 -4911.6009748573 -1.77E-06
33 Broy./Diag. 0.40E+00 7.2 0.00000211 -4911.6009666644 8.19E-06
34 Broy./Diag. 0.40E+00 7.3 0.00000137 -4911.6009743785 -7.71E-06
35 Broy./Diag. 0.40E+00 7.7 0.00000072 -4911.6009724091 1.97E-06
*** SCF run converged in 35 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008192856722
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.02772897656996
Hartree energy: 1781.31576535112254
Exchange-correlation energy: -779.62480966853514
Electronic entropic energy: -0.22931647947791
Fermi energy: 0.08816625893537
Total energy: -4911.60097240910727
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.600973726742268
MD| ***************************************************************************
MD| Step number 246
MD| Time [fs] 492.000000
MD| Conserved quantity [hartree] -0.491126474408E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 262.742520 314.298048
MD| Energy drift per atom [K] 0.113734073272E+03 0.142332136339E+03
MD| Potential energy [hartree] -0.491160097373E+04 -0.491162802107E+04
MD| Kinetic energy [hartree] 0.336229645488E+00 0.377018521187E+00
MD| Temperature [K] 895.972978 1004.665745
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.02718205 -4911.5997993570 -4.91E+03
2 Broy./Diag. 0.40E+00 7.4 0.05774841 -4911.5599223731 3.99E-02
3 Broy./Diag. 0.40E+00 7.1 0.06585345 -4911.7350844244 -1.75E-01
4 Broy./Diag. 0.40E+00 7.1 0.02649323 -4911.5061780662 2.29E-01
5 Broy./Diag. 0.40E+00 7.1 0.00958000 -4911.6118183907 -1.06E-01
6 Broy./Diag. 0.40E+00 7.0 0.00742334 -4911.5916417501 2.02E-02
7 Broy./Diag. 0.40E+00 7.9 0.00357817 -4911.6091958333 -1.76E-02
8 Broy./Diag. 0.40E+00 7.0 0.00141824 -4911.5998300823 9.37E-03
9 Broy./Diag. 0.40E+00 7.1 0.00064661 -4911.6000557980 -2.26E-04
10 Broy./Diag. 0.40E+00 7.5 0.00050820 -4911.6040592884 -4.00E-03
11 Broy./Diag. 0.40E+00 7.7 0.00025148 -4911.6016146748 2.44E-03
12 Broy./Diag. 0.40E+00 7.2 0.00027103 -4911.6018994788 -2.85E-04
13 Broy./Diag. 0.40E+00 7.3 0.00023471 -4911.6015251186 3.74E-04
14 Broy./Diag. 0.40E+00 7.3 0.00014372 -4911.6022396717 -7.15E-04
15 Broy./Diag. 0.40E+00 6.9 0.00008003 -4911.6018172007 4.22E-04
16 Broy./Diag. 0.40E+00 7.0 0.00008133 -4911.6016295019 1.88E-04
17 Broy./Diag. 0.40E+00 7.6 0.00005951 -4911.6020895792 -4.60E-04
18 Broy./Diag. 0.40E+00 7.1 0.00005305 -4911.6017953221 2.94E-04
19 Broy./Diag. 0.40E+00 7.9 0.00005641 -4911.6018516129 -5.63E-05
20 Broy./Diag. 0.40E+00 7.1 0.00004418 -4911.6017824740 6.91E-05
21 Broy./Diag. 0.40E+00 7.1 0.00002157 -4911.6019258534 -1.43E-04
22 Broy./Diag. 0.40E+00 7.4 0.00001611 -4911.6018593819 6.65E-05
23 Broy./Diag. 0.40E+00 6.8 0.00001266 -4911.6017999189 5.95E-05
24 Broy./Diag. 0.40E+00 7.9 0.00001139 -4911.6018830235 -8.31E-05
25 Broy./Diag. 0.40E+00 7.1 0.00001039 -4911.6018468297 3.62E-05
26 Broy./Diag. 0.40E+00 7.0 0.00001133 -4911.6018512427 -4.41E-06
27 Broy./Diag. 0.40E+00 6.8 0.00000921 -4911.6018237260 2.75E-05
28 Broy./Diag. 0.40E+00 7.3 0.00000456 -4911.6018574302 -3.37E-05
29 Broy./Diag. 0.40E+00 7.1 0.00000430 -4911.6018565987 8.31E-07
30 Broy./Diag. 0.40E+00 7.2 0.00000281 -4911.6018287204 2.79E-05
31 Broy./Diag. 0.40E+00 7.1 0.00000320 -4911.6018466816 -1.80E-05
32 Broy./Diag. 0.40E+00 6.8 0.00000338 -4911.6018446747 2.01E-06
33 Broy./Diag. 0.40E+00 7.2 0.00000268 -4911.6018472651 -2.59E-06
34 Broy./Diag. 0.40E+00 7.1 0.00000171 -4911.6018373109 9.95E-06
35 Broy./Diag. 0.40E+00 7.2 0.00000122 -4911.6018417264 -4.42E-06
36 Broy./Diag. 0.40E+00 7.2 0.00000113 -4911.6018465876 -4.86E-06
37 Broy./Diag. 0.40E+00 7.0 0.00000074 -4911.6018389914 7.60E-06
*** SCF run converged in 37 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008195508153
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.02081268912843
Hartree energy: 1781.31843357893013
Exchange-correlation energy: -779.62146207864726
Electronic entropic energy: -0.22928263665443
Fermi energy: 0.08813256486059
Total energy: -4911.60183899135427
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.601842239145299
MD| ***************************************************************************
MD| Step number 247
MD| Time [fs] 494.000000
MD| Conserved quantity [hartree] -0.491127505265E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 274.987348 314.138895
MD| Energy drift per atom [K] 0.923183766073E+02 0.142129651481E+03
MD| Potential energy [hartree] -0.491160184224E+04 -0.491162791509E+04
MD| Kinetic energy [hartree] 0.326789585259E+00 0.376815165171E+00
MD| Temperature [K] 870.817436 1004.123849
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.02191346 -4911.6004771008 -4.91E+03
2 Broy./Diag. 0.40E+00 7.3 0.05241886 -4911.5740678126 2.64E-02
3 Broy./Diag. 0.40E+00 7.5 0.06270514 -4911.6977305039 -1.24E-01
4 Broy./Diag. 0.40E+00 7.2 0.02837286 -4911.5229609025 1.75E-01
5 Broy./Diag. 0.40E+00 7.1 0.00444278 -4911.6070826821 -8.41E-02
6 Broy./Diag. 0.40E+00 7.2 0.00355101 -4911.5968393435 1.02E-02
7 Broy./Diag. 0.40E+00 7.1 0.00342647 -4911.6083082920 -1.15E-02
8 Broy./Diag. 0.40E+00 7.1 0.00222846 -4911.5959237596 1.24E-02
9 Broy./Diag. 0.40E+00 7.0 0.00047249 -4911.6022065919 -6.28E-03
10 Broy./Diag. 0.40E+00 7.2 0.00036362 -4911.6038550109 -1.65E-03
11 Broy./Diag. 0.40E+00 7.1 0.00021720 -4911.6022980879 1.56E-03
12 Broy./Diag. 0.40E+00 6.7 0.00015741 -4911.6024667480 -1.69E-04
13 Broy./Diag. 0.40E+00 7.5 0.00011399 -4911.6024408146 2.59E-05
14 Broy./Diag. 0.40E+00 7.0 0.00012495 -4911.6027899619 -3.49E-04
15 Broy./Diag. 0.40E+00 7.0 0.00010630 -4911.6021713334 6.19E-04
16 Broy./Diag. 0.40E+00 7.3 0.00006579 -4911.6025531937 -3.82E-04
17 Broy./Diag. 0.40E+00 7.1 0.00003732 -4911.6024954214 5.78E-05
18 Broy./Diag. 0.40E+00 7.1 0.00001976 -4911.6023809295 1.14E-04
19 Broy./Diag. 0.40E+00 6.9 0.00001204 -4911.6024905503 -1.10E-04
20 Broy./Diag. 0.40E+00 7.3 0.00001174 -4911.6024930147 -2.46E-06
21 Broy./Diag. 0.40E+00 7.5 0.00001256 -4911.6024258059 6.72E-05
22 Broy./Diag. 0.40E+00 7.3 0.00001313 -4911.6024851745 -5.94E-05
23 Broy./Diag. 0.40E+00 7.1 0.00000913 -4911.6024662499 1.89E-05
24 Broy./Diag. 0.40E+00 6.7 0.00000540 -4911.6024608407 5.41E-06
25 Broy./Diag. 0.40E+00 7.4 0.00000394 -4911.6024651056 -4.26E-06
26 Broy./Diag. 0.40E+00 7.1 0.00000294 -4911.6024790973 -1.40E-05
27 Broy./Diag. 0.40E+00 7.1 0.00000275 -4911.6024544103 2.47E-05
28 Broy./Diag. 0.40E+00 7.2 0.00000367 -4911.6024725413 -1.81E-05
29 Broy./Diag. 0.40E+00 7.0 0.00000299 -4911.6024644676 8.07E-06
30 Broy./Diag. 0.40E+00 7.0 0.00000200 -4911.6024620557 2.41E-06
31 Broy./Diag. 0.40E+00 7.3 0.00000117 -4911.6024635769 -1.52E-06
32 Broy./Diag. 0.40E+00 7.1 0.00000119 -4911.6024663368 -2.76E-06
33 Broy./Diag. 0.40E+00 7.2 0.00000107 -4911.6024565721 9.76E-06
34 Broy./Diag. 0.40E+00 7.1 0.00000134 -4911.6024650527 -8.48E-06
35 Broy./Diag. 0.40E+00 7.1 0.00000117 -4911.6024609907 4.06E-06
36 Broy./Diag. 0.40E+00 6.9 0.00000073 -4911.6024605676 4.23E-07
*** SCF run converged in 36 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008199555459
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.01808526553486
Hartree energy: 1781.31835800556746
Exchange-correlation energy: -779.61924310393783
Electronic entropic energy: -0.22932021683405
Fermi energy: 0.08810585426335
Total energy: -4911.60246056758115
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.602462615549484
MD| ***************************************************************************
MD| Step number 248
MD| Time [fs] 496.000000
MD| Conserved quantity [hartree] -0.491126862547E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 265.208891 313.941597
MD| Energy drift per atom [K] 0.105670626268E+03 0.141982639283E+03
MD| Potential energy [hartree] -0.491160246262E+04 -0.491162781245E+04
MD| Kinetic energy [hartree] 0.333837146246E+00 0.376641866708E+00
MD| Temperature [K] 889.597530 1003.662049
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.02274457 -4911.6005494345 -4.91E+03
2 Broy./Diag. 0.40E+00 7.3 0.04540305 -4911.5968295439 3.72E-03
3 Broy./Diag. 0.40E+00 7.3 0.05694392 -4911.6432485710 -4.64E-02
4 Broy./Diag. 0.40E+00 7.1 0.02815337 -4911.5455890687 9.77E-02
5 Broy./Diag. 0.40E+00 6.9 0.00511792 -4911.6078820981 -6.23E-02
6 Broy./Diag. 0.40E+00 7.9 0.00255781 -4911.5959730267 1.19E-02
7 Broy./Diag. 0.40E+00 8.0 0.00101079 -4911.6047914994 -8.82E-03
8 Broy./Diag. 0.40E+00 7.0 0.00075409 -4911.6004608984 4.33E-03
9 Broy./Diag. 0.40E+00 7.2 0.00063312 -4911.6024322533 -1.97E-03
10 Broy./Diag. 0.40E+00 6.9 0.00047630 -4911.6037162861 -1.28E-03
11 Broy./Diag. 0.40E+00 6.9 0.00016614 -4911.6017540831 1.96E-03
12 Broy./Diag. 0.40E+00 7.1 0.00012002 -4911.6023993270 -6.45E-04
13 Broy./Diag. 0.40E+00 7.1 0.00007966 -4911.6023942201 5.11E-06
14 Broy./Diag. 0.40E+00 7.2 0.00008033 -4911.6022332303 1.61E-04
15 Broy./Diag. 0.40E+00 8.0 0.00009230 -4911.6025717158 -3.38E-04
16 Broy./Diag. 0.40E+00 7.2 0.00008684 -4911.6026118440 -4.01E-05
17 Broy./Diag. 0.40E+00 7.3 0.00005523 -4911.6022770770 3.35E-04
18 Broy./Diag. 0.40E+00 7.3 0.00002201 -4911.6025561103 -2.79E-04
19 Broy./Diag. 0.40E+00 7.3 0.00001896 -4911.6025373493 1.88E-05
20 Broy./Diag. 0.40E+00 7.0 0.00000937 -4911.6024984961 3.89E-05
21 Broy./Diag. 0.40E+00 6.9 0.00000971 -4911.6025584822 -6.00E-05
22 Broy./Diag. 0.40E+00 7.3 0.00001643 -4911.6025434204 1.51E-05
23 Broy./Diag. 0.40E+00 7.3 0.00001199 -4911.6024822067 6.12E-05
24 Broy./Diag. 0.40E+00 7.3 0.00000522 -4911.6025370906 -5.49E-05
25 Broy./Diag. 0.40E+00 7.4 0.00000293 -4911.6025290641 8.03E-06
26 Broy./Diag. 0.40E+00 7.1 0.00000254 -4911.6025188210 1.02E-05
27 Broy./Diag. 0.40E+00 7.3 0.00000208 -4911.6025255846 -6.76E-06
28 Broy./Diag. 0.40E+00 6.9 0.00000409 -4911.6025238662 1.72E-06
29 Broy./Diag. 0.40E+00 7.5 0.00000406 -4911.6025084312 1.54E-05
30 Broy./Diag. 0.40E+00 7.2 0.00000209 -4911.6025237902 -1.54E-05
31 Broy./Diag. 0.40E+00 7.3 0.00000100 -4911.6025190200 4.77E-06
32 Broy./Diag. 0.40E+00 7.7 0.00000087 -4911.6025157584 3.26E-06
*** SCF run converged in 32 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008203163348
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.01374390910769
Hartree energy: 1781.31938061911956
Exchange-correlation energy: -779.61587666143100
Electronic entropic energy: -0.22942313712166
Fermi energy: 0.08807695706075
Total energy: -4911.60251575835809
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.602514540244556
MD| ***************************************************************************
MD| Step number 249
MD| Time [fs] 498.000000
MD| Conserved quantity [hartree] -0.491128403790E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 240.918305 313.648331
MD| Energy drift per atom [K] 0.736518540244E+02 0.141708218459E+03
MD| Potential energy [hartree] -0.491160251454E+04 -0.491162771086E+04
MD| Kinetic energy [hartree] 0.318476644980E+00 0.376408271440E+00
MD| Temperature [K] 848.665405 1003.039573
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.8 0.02412224 -4911.6004512493 -4.91E+03
2 Broy./Diag. 0.40E+00 7.4 0.04342954 -4911.5898890522 1.06E-02
3 Broy./Diag. 0.40E+00 7.2 0.05545276 -4911.6495840167 -5.97E-02
4 Broy./Diag. 0.40E+00 7.7 0.02865779 -4911.5377199591 1.12E-01
5 Broy./Diag. 0.40E+00 7.2 0.00548767 -4911.6078382855 -7.01E-02
6 Broy./Diag. 0.40E+00 7.6 0.00268322 -4911.5994671608 8.37E-03
7 Broy./Diag. 0.40E+00 7.3 0.00341739 -4911.6006051087 -1.14E-03
8 Broy./Diag. 0.40E+00 7.1 0.00240504 -4911.6084805048 -7.88E-03
9 Broy./Diag. 0.40E+00 7.1 0.00036405 -4911.6016703421 6.81E-03
10 Broy./Diag. 0.40E+00 7.3 0.00024058 -4911.6026556601 -9.85E-04
11 Broy./Diag. 0.40E+00 6.9 0.00018435 -4911.6019846283 6.71E-04
12 Broy./Diag. 0.40E+00 7.3 0.00016074 -4911.6025431641 -5.59E-04
13 Broy./Diag. 0.40E+00 7.4 0.00010233 -4911.6021289625 4.14E-04
14 Broy./Diag. 0.40E+00 7.1 0.00007142 -4911.6023007273 -1.72E-04
15 Broy./Diag. 0.40E+00 7.1 0.00005281 -4911.6022961985 4.53E-06
16 Broy./Diag. 0.40E+00 7.3 0.00004739 -4911.6024764024 -1.80E-04
17 Broy./Diag. 0.40E+00 7.3 0.00003523 -4911.6022015313 2.75E-04
18 Broy./Diag. 0.40E+00 7.0 0.00001713 -4911.6024550680 -2.54E-04
19 Broy./Diag. 0.40E+00 7.5 0.00001394 -4911.6023669228 8.81E-05
20 Broy./Diag. 0.40E+00 7.3 0.00001201 -4911.6023829581 -1.60E-05
21 Broy./Diag. 0.40E+00 7.1 0.00001109 -4911.6024125018 -2.95E-05
22 Broy./Diag. 0.40E+00 7.3 0.00001228 -4911.6024195772 -7.08E-06
23 Broy./Diag. 0.40E+00 7.1 0.00000900 -4911.6023618041 5.78E-05
24 Broy./Diag. 0.40E+00 7.1 0.00000598 -4911.6024128356 -5.10E-05
25 Broy./Diag. 0.40E+00 7.3 0.00000356 -4911.6023932730 1.96E-05
26 Broy./Diag. 0.40E+00 6.9 0.00000280 -4911.6023896893 3.58E-06
27 Broy./Diag. 0.40E+00 7.1 0.00000222 -4911.6024017512 -1.21E-05
28 Broy./Diag. 0.40E+00 8.6 0.00000344 -4911.6023954209 6.33E-06
29 Broy./Diag. 0.40E+00 7.3 0.00000327 -4911.6023792487 1.62E-05
30 Broy./Diag. 0.40E+00 8.8 0.00000198 -4911.6023976596 -1.84E-05
31 Broy./Diag. 0.40E+00 9.8 0.00000136 -4911.6023905408 7.12E-06
32 Broy./Diag. 0.40E+00 9.3 0.00000094 -4911.6023876866 2.85E-06
*** SCF run converged in 32 steps ***
Electronic density on regular grids: -1631.9999999995 0.0000000005
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008205864527
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.01367978107373
Hartree energy: 1781.31765688941459
Exchange-correlation energy: -779.61382629618470
Electronic entropic energy: -0.22955761565324
Fermi energy: 0.08805409862873
Total energy: -4911.60238768664658
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.602387322785944
MD| ***************************************************************************
MD| Step number 250
MD| Time [fs] 500.000000
MD| Conserved quantity [hartree] -0.491128335368E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 251.238879 313.398693
MD| Energy drift per atom [K] 0.750732830419E+02 0.141441678717E+03
MD| Potential energy [hartree] -0.491160238732E+04 -0.491162760956E+04
MD| Kinetic energy [hartree] 0.319033640811E+00 0.376178772917E+00
MD| Temperature [K] 850.149667 1002.428013
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 932
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.0 0.02393238 -4911.6002253094 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.03814277 -4911.6090098523 -8.78E-03
3 Broy./Diag. 0.40E+00 8.3 0.04875838 -4911.6253066650 -1.63E-02
4 Broy./Diag. 0.40E+00 6.7 0.02646277 -4911.5556302477 6.97E-02
5 Broy./Diag. 0.40E+00 7.4 0.00594020 -4911.6088871699 -5.33E-02
6 Broy./Diag. 0.40E+00 7.1 0.00498096 -4911.6021156447 6.77E-03
7 Broy./Diag. 0.40E+00 6.7 0.00403515 -4911.5958688686 6.25E-03
8 Broy./Diag. 0.40E+00 6.9 0.00222925 -4911.6127964945 -1.69E-02
9 Broy./Diag. 0.40E+00 7.1 0.00040259 -4911.6024828699 1.03E-02
10 Broy./Diag. 0.40E+00 7.3 0.00029023 -4911.6016173218 8.66E-04
11 Broy./Diag. 0.40E+00 6.7 0.00024651 -4911.6023237881 -7.06E-04
12 Broy./Diag. 0.40E+00 6.9 0.00019095 -4911.6026810825 -3.57E-04
13 Broy./Diag. 0.40E+00 7.2 0.00009839 -4911.6020689075 6.12E-04
14 Broy./Diag. 0.40E+00 7.2 0.00008536 -4911.6022397090 -1.71E-04
15 Broy./Diag. 0.40E+00 6.7 0.00009343 -4911.6023438895 -1.04E-04
16 Broy./Diag. 0.40E+00 7.0 0.00008373 -4911.6019946994 3.49E-04
17 Broy./Diag. 0.40E+00 7.5 0.00003757 -4911.6022689032 -2.74E-04
18 Broy./Diag. 0.40E+00 7.3 0.00002130 -4911.6022248916 4.40E-05
19 Broy./Diag. 0.40E+00 8.2 0.00002048 -4911.6022027267 2.22E-05
20 Broy./Diag. 0.40E+00 7.1 0.00001494 -4911.6021915620 1.12E-05
21 Broy./Diag. 0.40E+00 9.8 0.00001405 -4911.6022095118 -1.79E-05
22 Broy./Diag. 0.40E+00 8.3 0.00001274 -4911.6021751210 3.44E-05
23 Broy./Diag. 0.40E+00 10.2 0.00000865 -4911.6021930660 -1.79E-05
24 Broy./Diag. 0.40E+00 8.8 0.00000561 -4911.6021786663 1.44E-05
25 Broy./Diag. 0.40E+00 6.9 0.00000375 -4911.6021891452 -1.05E-05
26 Broy./Diag. 0.40E+00 7.2 0.00000347 -4911.6021684270 2.07E-05
27 Broy./Diag. 0.40E+00 7.5 0.00000324 -4911.6021827216 -1.43E-05
28 Broy./Diag. 0.40E+00 6.7 0.00000319 -4911.6021790018 3.72E-06
29 Broy./Diag. 0.40E+00 7.2 0.00000311 -4911.6021722576 6.74E-06
30 Broy./Diag. 0.40E+00 7.6 0.00000194 -4911.6021698257 2.43E-06
31 Broy./Diag. 0.40E+00 7.1 0.00000153 -4911.6021772813 -7.46E-06
32 Broy./Diag. 0.40E+00 7.1 0.00000106 -4911.6021655305 1.18E-05
33 Broy./Diag. 0.40E+00 6.9 0.00000113 -4911.6021730510 -7.52E-06
34 Broy./Diag. 0.40E+00 7.5 0.00000125 -4911.6021709366 2.11E-06
35 Broy./Diag. 0.40E+00 7.2 0.00000103 -4911.6021678838 3.05E-06
36 Broy./Diag. 0.40E+00 7.1 0.00000070 -4911.6021685309 -6.47E-07
*** SCF run converged in 36 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008209482043
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.02306137961841
Hartree energy: 1781.31003922572336
Exchange-correlation energy: -779.61522562161281
Electronic entropic energy: -0.22970311340091
Fermi energy: 0.08804842597612
Total energy: -4911.60216853089423
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.602171957429164
MD| ***************************************************************************
MD| Step number 251
MD| Time [fs] 502.000000
MD| Conserved quantity [hartree] -0.491127506459E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 274.983558 313.245644
MD| Energy drift per atom [K] 0.922935843178E+02 0.141245869576E+03
MD| Potential energy [hartree] -0.491160217196E+04 -0.491162750822E+04
MD| Kinetic energy [hartree] 0.327107369628E+00 0.375983269318E+00
MD| Temperature [K] 871.664257 1001.907042
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.02285169 -4911.6001569559 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.03920366 -4911.6290728858 -2.89E-02
3 Broy./Diag. 0.40E+00 7.1 0.04762848 -4911.5848647389 4.42E-02
4 Broy./Diag. 0.40E+00 7.2 0.02480995 -4911.5762502333 8.61E-03
5 Broy./Diag. 0.40E+00 7.2 0.00622238 -4911.6104267642 -3.42E-02
6 Broy./Diag. 0.40E+00 7.5 0.00478320 -4911.5980772182 1.23E-02
7 Broy./Diag. 0.40E+00 6.9 0.00380212 -4911.5948750844 3.20E-03
8 Broy./Diag. 0.40E+00 7.1 0.00208141 -4911.6128156186 -1.79E-02
9 Broy./Diag. 0.40E+00 7.5 0.00043832 -4911.6020940829 1.07E-02
10 Broy./Diag. 0.40E+00 7.2 0.00033992 -4911.6008632733 1.23E-03
11 Broy./Diag. 0.40E+00 7.1 0.00026354 -4911.6018446696 -9.81E-04
12 Broy./Diag. 0.40E+00 7.2 0.00018040 -4911.6022817940 -4.37E-04
13 Broy./Diag. 0.40E+00 7.1 0.00011246 -4911.6017116563 5.70E-04
14 Broy./Diag. 0.40E+00 6.9 0.00012222 -4911.6018337302 -1.22E-04
15 Broy./Diag. 0.40E+00 7.1 0.00010384 -4911.6022631234 -4.29E-04
16 Broy./Diag. 0.40E+00 6.9 0.00006059 -4911.6017204015 5.43E-04
17 Broy./Diag. 0.40E+00 7.4 0.00002842 -4911.6019721049 -2.52E-04
18 Broy./Diag. 0.40E+00 7.1 0.00002047 -4911.6020799910 -1.08E-04
19 Broy./Diag. 0.40E+00 7.1 0.00002069 -4911.6019972911 8.27E-05
20 Broy./Diag. 0.40E+00 6.9 0.00002112 -4911.6020276365 -3.03E-05
21 Broy./Diag. 0.40E+00 7.0 0.00001813 -4911.6020831774 -5.55E-05
22 Broy./Diag. 0.40E+00 7.3 0.00001135 -4911.6019961252 8.71E-05
23 Broy./Diag. 0.40E+00 7.4 0.00000473 -4911.6020472547 -5.11E-05
24 Broy./Diag. 0.40E+00 7.3 0.00000357 -4911.6020503591 -3.10E-06
25 Broy./Diag. 0.40E+00 7.1 0.00000330 -4911.6020455987 4.76E-06
26 Broy./Diag. 0.40E+00 7.1 0.00000415 -4911.6020379542 7.64E-06
27 Broy./Diag. 0.40E+00 7.3 0.00000520 -4911.6020548377 -1.69E-05
28 Broy./Diag. 0.40E+00 7.2 0.00000347 -4911.6020368965 1.79E-05
29 Broy./Diag. 0.40E+00 7.4 0.00000182 -4911.6020428357 -5.94E-06
30 Broy./Diag. 0.40E+00 6.8 0.00000166 -4911.6020429756 -1.40E-07
31 Broy./Diag. 0.40E+00 6.9 0.00000090 -4911.6020435050 -5.29E-07
*** SCF run converged in 31 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008213419459
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.03314164212816
Hartree energy: 1781.30227742478655
Exchange-correlation energy: -779.61721907921697
Electronic entropic energy: -0.22990309108797
Fermi energy: 0.08804229927582
Total energy: -4911.60204350499407
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.602037732648569
MD| ***************************************************************************
MD| Step number 252
MD| Time [fs] 504.000000
MD| Conserved quantity [hartree] -0.491127724888E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 229.978839 312.915221
MD| Energy drift per atom [K] 0.877557968750E+02 0.141033607383E+03
MD| Potential energy [hartree] -0.491160203773E+04 -0.491162740714E+04
MD| Kinetic energy [hartree] 0.324788853943E+00 0.375780116876E+00
MD| Temperature [K] 865.485958 1001.365689
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.02027997 -4911.6002749597 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.03024142 -4911.6132258375 -1.30E-02
3 Broy./Diag. 0.40E+00 7.5 0.03689786 -4911.5883534544 2.49E-02
4 Broy./Diag. 0.40E+00 6.9 0.02004687 -4911.5824064248 5.95E-03
5 Broy./Diag. 0.40E+00 7.3 0.00718715 -4911.6054128032 -2.30E-02
6 Broy./Diag. 0.40E+00 7.5 0.00449405 -4911.6011226474 4.29E-03
7 Broy./Diag. 0.40E+00 7.0 0.00290718 -4911.5944748187 6.65E-03
8 Broy./Diag. 0.40E+00 6.6 0.00164625 -4911.6120664155 -1.76E-02
9 Broy./Diag. 0.40E+00 7.1 0.00035674 -4911.6017360921 1.03E-02
10 Broy./Diag. 0.40E+00 7.5 0.00030853 -4911.6003484231 1.39E-03
11 Broy./Diag. 0.40E+00 7.1 0.00022638 -4911.6016456452 -1.30E-03
12 Broy./Diag. 0.40E+00 7.0 0.00017166 -4911.6020760136 -4.30E-04
13 Broy./Diag. 0.40E+00 7.5 0.00013655 -4911.6015725813 5.03E-04
14 Broy./Diag. 0.40E+00 7.3 0.00013136 -4911.6015427186 2.99E-05
15 Broy./Diag. 0.40E+00 7.1 0.00008965 -4911.6022710552 -7.28E-04
16 Broy./Diag. 0.40E+00 7.2 0.00004496 -4911.6016938396 5.77E-04
17 Broy./Diag. 0.40E+00 7.2 0.00002729 -4911.6019115642 -2.18E-04
18 Broy./Diag. 0.40E+00 7.3 0.00001798 -4911.6021144759 -2.03E-04
19 Broy./Diag. 0.40E+00 7.1 0.00001753 -4911.6020305725 8.39E-05
20 Broy./Diag. 0.40E+00 6.9 0.00001421 -4911.6020400682 -9.50E-06
21 Broy./Diag. 0.40E+00 7.5 0.00001311 -4911.6021600150 -1.20E-04
22 Broy./Diag. 0.40E+00 7.3 0.00000977 -4911.6020549304 1.05E-04
23 Broy./Diag. 0.40E+00 7.2 0.00000620 -4911.6021072820 -5.24E-05
24 Broy./Diag. 0.40E+00 7.2 0.00000464 -4911.6021401225 -3.28E-05
25 Broy./Diag. 0.40E+00 7.3 0.00000471 -4911.6021214823 1.86E-05
26 Broy./Diag. 0.40E+00 7.5 0.00000394 -4911.6021185871 2.90E-06
27 Broy./Diag. 0.40E+00 7.1 0.00000393 -4911.6021438165 -2.52E-05
28 Broy./Diag. 0.40E+00 6.8 0.00000294 -4911.6021175605 2.63E-05
29 Broy./Diag. 0.40E+00 7.2 0.00000196 -4911.6021317452 -1.42E-05
30 Broy./Diag. 0.40E+00 7.5 0.00000137 -4911.6021361166 -4.37E-06
31 Broy./Diag. 0.40E+00 7.1 0.00000145 -4911.6021291417 6.97E-06
32 Broy./Diag. 0.40E+00 7.3 0.00000138 -4911.6021265104 2.63E-06
33 Broy./Diag. 0.40E+00 7.6 0.00000123 -4911.6021326643 -6.15E-06
34 Broy./Diag. 0.40E+00 7.3 0.00000108 -4911.6021261286 6.54E-06
35 Broy./Diag. 0.40E+00 7.9 0.00000075 -4911.6021271860 -1.06E-06
*** SCF run converged in 35 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008215758764
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.03540768541143
Hartree energy: 1781.29951680832437
Exchange-correlation energy: -779.61658345392345
Electronic entropic energy: -0.23012787244916
Fermi energy: 0.08802396368534
Total energy: -4911.60212718597541
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.602122686259463
MD| ***************************************************************************
MD| Step number 253
MD| Time [fs] 506.000000
MD| Conserved quantity [hartree] -0.491127424688E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 261.600230 312.712395
MD| Energy drift per atom [K] 0.939923366170E+02 0.140847673506E+03
MD| Potential energy [hartree] -0.491160212269E+04 -0.491162730721E+04
MD| Kinetic energy [hartree] 0.327875802955E+00 0.375590771762E+00
MD| Temperature [K] 873.711951 1000.861128
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.01905395 -4911.5999257028 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.02851929 -4911.5827598606 1.72E-02
3 Broy./Diag. 0.40E+00 7.3 0.02729258 -4911.6174463189 -3.47E-02
4 Broy./Diag. 0.40E+00 6.9 0.01529858 -4911.5718348200 4.56E-02
5 Broy./Diag. 0.40E+00 7.3 0.00799943 -4911.6021780654 -3.03E-02
6 Broy./Diag. 0.40E+00 7.5 0.00457735 -4911.6043673980 -2.19E-03
7 Broy./Diag. 0.40E+00 8.3 0.00203742 -4911.5955609971 8.81E-03
8 Broy./Diag. 0.40E+00 7.1 0.00121368 -4911.6097099135 -1.41E-02
9 Broy./Diag. 0.40E+00 7.1 0.00042671 -4911.6011573009 8.55E-03
10 Broy./Diag. 0.40E+00 6.9 0.00031604 -4911.6005970334 5.60E-04
11 Broy./Diag. 0.40E+00 7.1 0.00017924 -4911.6010788410 -4.82E-04
12 Broy./Diag. 0.40E+00 7.1 0.00015153 -4911.6019210379 -8.42E-04
13 Broy./Diag. 0.40E+00 7.3 0.00015058 -4911.6012552185 6.66E-04
14 Broy./Diag. 0.40E+00 6.5 0.00012338 -4911.6010535829 2.02E-04
15 Broy./Diag. 0.40E+00 7.5 0.00006530 -4911.6018451433 -7.92E-04
16 Broy./Diag. 0.40E+00 7.3 0.00005015 -4911.6014029564 4.42E-04
17 Broy./Diag. 0.40E+00 7.1 0.00003213 -4911.6016076705 -2.05E-04
18 Broy./Diag. 0.40E+00 7.3 0.00002772 -4911.6017418611 -1.34E-04
19 Broy./Diag. 0.40E+00 6.9 0.00002039 -4911.6017713129 -2.95E-05
20 Broy./Diag. 0.40E+00 6.8 0.00001492 -4911.6016630757 1.08E-04
21 Broy./Diag. 0.40E+00 7.6 0.00001192 -4911.6017962024 -1.33E-04
22 Broy./Diag. 0.40E+00 7.7 0.00000731 -4911.6017754515 2.08E-05
23 Broy./Diag. 0.40E+00 7.3 0.00000516 -4911.6017620037 1.34E-05
24 Broy./Diag. 0.40E+00 8.0 0.00000459 -4911.6018138437 -5.18E-05
25 Broy./Diag. 0.40E+00 7.2 0.00000434 -4911.6018014151 1.24E-05
26 Broy./Diag. 0.40E+00 7.5 0.00000357 -4911.6017822071 1.92E-05
27 Broy./Diag. 0.40E+00 7.1 0.00000309 -4911.6018146651 -3.25E-05
28 Broy./Diag. 0.40E+00 7.1 0.00000262 -4911.6018067530 7.91E-06
29 Broy./Diag. 0.40E+00 7.5 0.00000178 -4911.6017996855 7.07E-06
30 Broy./Diag. 0.40E+00 7.1 0.00000139 -4911.6018142419 -1.46E-05
31 Broy./Diag. 0.40E+00 7.0 0.00000139 -4911.6018058456 8.40E-06
32 Broy./Diag. 0.40E+00 6.9 0.00000119 -4911.6018010362 4.81E-06
33 Broy./Diag. 0.40E+00 7.1 0.00000093 -4911.6018085933 -7.56E-06
*** SCF run converged in 33 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008217559420
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.03429810724947
Hartree energy: 1781.29895271585337
Exchange-correlation energy: -779.61438249691275
Electronic entropic energy: -0.23033657884432
Fermi energy: 0.08800265589450
Total energy: -4911.60180859327011
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.601797768453253
MD| ***************************************************************************
MD| Step number 254
MD| Time [fs] 508.000000
MD| Conserved quantity [hartree] -0.491127580540E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 246.975295 312.453587
MD| Energy drift per atom [K] 0.907545810531E+02 0.140650456607E+03
MD| Potential energy [hartree] -0.491160179777E+04 -0.491162720677E+04
MD| Kinetic energy [hartree] 0.325992372301E+00 0.375395502473E+00
MD| Temperature [K] 868.693051 1000.340782
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.01589333 -4911.5989924527 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.02589750 -4911.5838820544 1.51E-02
3 Broy./Diag. 0.40E+00 7.4 0.02681893 -4911.6120180109 -2.81E-02
4 Broy./Diag. 0.40E+00 6.9 0.01558252 -4911.5697426703 4.23E-02
5 Broy./Diag. 0.40E+00 6.9 0.00778618 -4911.6033423359 -3.36E-02
6 Broy./Diag. 0.40E+00 7.4 0.00443250 -4911.6029177821 4.25E-04
7 Broy./Diag. 0.40E+00 7.3 0.00182853 -4911.5944057230 8.51E-03
8 Broy./Diag. 0.40E+00 7.1 0.00108456 -4911.6093232129 -1.49E-02
9 Broy./Diag. 0.40E+00 6.9 0.00044399 -4911.6001959356 9.13E-03
10 Broy./Diag. 0.40E+00 7.2 0.00032435 -4911.5998705767 3.25E-04
11 Broy./Diag. 0.40E+00 7.3 0.00019124 -4911.6002305775 -3.60E-04
12 Broy./Diag. 0.40E+00 7.3 0.00016954 -4911.6009539647 -7.23E-04
13 Broy./Diag. 0.40E+00 7.6 0.00013589 -4911.6004637883 4.90E-04
14 Broy./Diag. 0.40E+00 7.2 0.00010079 -4911.6002161354 2.48E-04
15 Broy./Diag. 0.40E+00 7.7 0.00006113 -4911.6009701476 -7.54E-04
16 Broy./Diag. 0.40E+00 7.0 0.00005555 -4911.6004921986 4.78E-04
17 Broy./Diag. 0.40E+00 7.1 0.00004184 -4911.6006720261 -1.80E-04
18 Broy./Diag. 0.40E+00 6.9 0.00003565 -4911.6007785572 -1.07E-04
19 Broy./Diag. 0.40E+00 7.8 0.00002461 -4911.6008738900 -9.53E-05
20 Broy./Diag. 0.40E+00 7.6 0.00002256 -4911.6007626440 1.11E-04
21 Broy./Diag. 0.40E+00 7.0 0.00001547 -4911.6007706795 -8.04E-06
22 Broy./Diag. 0.40E+00 7.5 0.00000725 -4911.6008632857 -9.26E-05
23 Broy./Diag. 0.40E+00 7.1 0.00000529 -4911.6008055767 5.77E-05
24 Broy./Diag. 0.40E+00 7.1 0.00000524 -4911.6008557239 -5.01E-05
25 Broy./Diag. 0.40E+00 7.1 0.00000354 -4911.6008641181 -8.39E-06
26 Broy./Diag. 0.40E+00 6.9 0.00000371 -4911.6008525630 1.16E-05
27 Broy./Diag. 0.40E+00 7.3 0.00000297 -4911.6008497854 2.78E-06
28 Broy./Diag. 0.40E+00 7.1 0.00000266 -4911.6008730157 -2.32E-05
29 Broy./Diag. 0.40E+00 6.9 0.00000202 -4911.6008540538 1.90E-05
30 Broy./Diag. 0.40E+00 7.2 0.00000175 -4911.6008656794 -1.16E-05
31 Broy./Diag. 0.40E+00 7.5 0.00000111 -4911.6008666185 -9.39E-07
32 Broy./Diag. 0.40E+00 7.1 0.00000112 -4911.6008615007 5.12E-06
33 Broy./Diag. 0.40E+00 7.1 0.00000110 -4911.6008604196 1.08E-06
34 Broy./Diag. 0.40E+00 7.2 0.00000088 -4911.6008683048 -7.89E-06
*** SCF run converged in 34 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999974 -0.0000000026
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008219689112
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.03438114451001
Hartree energy: 1781.29794239178545
Exchange-correlation energy: -779.61231469086260
Electronic entropic energy: -0.23053680879127
Fermi energy: 0.08798470299607
Total energy: -4911.60086830483124
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.600858485789104
MD| ***************************************************************************
MD| Step number 255
MD| Time [fs] 510.000000
MD| Conserved quantity [hartree] -0.491127267170E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 253.295550 312.221595
MD| Energy drift per atom [K] 0.972647160786E+02 0.140480316448E+03
MD| Potential energy [hartree] -0.491160085849E+04 -0.491162710345E+04
MD| Kinetic energy [hartree] 0.328186781750E+00 0.375210370235E+00
MD| Temperature [K] 874.540637 999.847448
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.01423870 -4911.5982038659 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.02528657 -4911.5914646367 6.74E-03
3 Broy./Diag. 0.40E+00 6.9 0.02864058 -4911.6010840645 -9.62E-03
4 Broy./Diag. 0.40E+00 7.6 0.01811588 -4911.5865111137 1.46E-02
5 Broy./Diag. 0.40E+00 7.5 0.00871813 -4911.5944077560 -7.90E-03
6 Broy./Diag. 0.40E+00 7.1 0.00414550 -4911.6090128424 -1.46E-02
7 Broy./Diag. 0.40E+00 7.1 0.00093993 -4911.5963635708 1.26E-02
8 Broy./Diag. 0.40E+00 7.1 0.00070006 -4911.6039009461 -7.54E-03
9 Broy./Diag. 0.40E+00 7.3 0.00022006 -4911.5995714805 4.33E-03
10 Broy./Diag. 0.40E+00 7.1 0.00018051 -4911.5988297773 7.42E-04
11 Broy./Diag. 0.40E+00 7.3 0.00014934 -4911.5999164899 -1.09E-03
12 Broy./Diag. 0.40E+00 7.5 0.00014619 -4911.6002766094 -3.60E-04
13 Broy./Diag. 0.40E+00 7.8 0.00009726 -4911.5993903730 8.86E-04
14 Broy./Diag. 0.40E+00 7.5 0.00007248 -4911.5999623386 -5.72E-04
15 Broy./Diag. 0.40E+00 6.8 0.00005017 -4911.5998889437 7.34E-05
16 Broy./Diag. 0.40E+00 7.4 0.00003438 -4911.5997909530 9.80E-05
17 Broy./Diag. 0.40E+00 7.1 0.00002883 -4911.6000209606 -2.30E-04
18 Broy./Diag. 0.40E+00 7.1 0.00002119 -4911.6000309464 -9.99E-06
19 Broy./Diag. 0.40E+00 7.3 0.00001780 -4911.5998908345 1.40E-04
20 Broy./Diag. 0.40E+00 6.9 0.00001534 -4911.6000352233 -1.44E-04
21 Broy./Diag. 0.40E+00 7.8 0.00000954 -4911.6000179239 1.73E-05
22 Broy./Diag. 0.40E+00 7.1 0.00000487 -4911.6000022468 1.57E-05
23 Broy./Diag. 0.40E+00 7.3 0.00000442 -4911.6000358926 -3.36E-05
24 Broy./Diag. 0.40E+00 7.2 0.00000460 -4911.6000323485 3.54E-06
25 Broy./Diag. 0.40E+00 7.2 0.00000371 -4911.6000092302 2.31E-05
26 Broy./Diag. 0.40E+00 7.5 0.00000404 -4911.6000384353 -2.92E-05
27 Broy./Diag. 0.40E+00 6.7 0.00000300 -4911.6000300890 8.35E-06
28 Broy./Diag. 0.40E+00 7.0 0.00000175 -4911.6000281974 1.89E-06
29 Broy./Diag. 0.40E+00 7.3 0.00000117 -4911.6000348690 -6.67E-06
30 Broy./Diag. 0.40E+00 7.1 0.00000131 -4911.6000318858 2.98E-06
31 Broy./Diag. 0.40E+00 7.1 0.00000121 -4911.6000269836 4.90E-06
32 Broy./Diag. 0.40E+00 7.3 0.00000140 -4911.6000341531 -7.17E-06
33 Broy./Diag. 0.40E+00 7.1 0.00000125 -4911.6000283131 5.84E-06
34 Broy./Diag. 0.40E+00 7.3 0.00000063 -4911.6000286186 -3.05E-07
*** SCF run converged in 34 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008221433490
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.03237725086092
Hartree energy: 1781.29873706125272
Exchange-correlation energy: -779.61009536847462
Electronic entropic energy: -0.23070727469868
Fermi energy: 0.08796780324141
Total energy: -4911.60002861856810
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.600025895525505
MD| ***************************************************************************
MD| Step number 256
MD| Time [fs] 512.000000
MD| Conserved quantity [hartree] -0.491128238441E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 254.468628 311.995997
MD| Energy drift per atom [K] 0.770869060030E+02 0.140232685938E+03
MD| Potential energy [hartree] -0.491160002590E+04 -0.491162699768E+04
MD| Kinetic energy [hartree] 0.317641482908E+00 0.374985491769E+00
MD| Temperature [K] 846.439894 999.248199
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.01318391 -4911.5974464906 -4.91E+03
2 Broy./Diag. 0.40E+00 6.9 0.02714254 -4911.5801974499 1.72E-02
3 Broy./Diag. 0.40E+00 8.4 0.03082896 -4911.6231164476 -4.29E-02
4 Broy./Diag. 0.40E+00 6.9 0.01904532 -4911.5825135626 4.06E-02
5 Broy./Diag. 0.40E+00 6.6 0.00913521 -4911.5876463837 -5.13E-03
6 Broy./Diag. 0.40E+00 7.7 0.00479813 -4911.6189083487 -3.13E-02
7 Broy./Diag. 0.40E+00 7.4 0.00081400 -4911.5985205009 2.04E-02
8 Broy./Diag. 0.40E+00 6.9 0.00066929 -4911.5955695846 2.95E-03
9 Broy./Diag. 0.40E+00 7.1 0.00029595 -4911.5996140803 -4.04E-03
10 Broy./Diag. 0.40E+00 7.6 0.00027544 -4911.5987746300 8.39E-04
11 Broy./Diag. 0.40E+00 7.1 0.00015896 -4911.5989756993 -2.01E-04
12 Broy./Diag. 0.40E+00 6.9 0.00010847 -4911.5990529443 -7.72E-05
13 Broy./Diag. 0.40E+00 7.3 0.00010755 -4911.5988892332 1.64E-04
14 Broy./Diag. 0.40E+00 6.7 0.00008460 -4911.5991396147 -2.50E-04
15 Broy./Diag. 0.40E+00 7.3 0.00003653 -4911.5990478709 9.17E-05
16 Broy./Diag. 0.40E+00 7.2 0.00004847 -4911.5990283821 1.95E-05
17 Broy./Diag. 0.40E+00 7.1 0.00003826 -4911.5992283694 -2.00E-04
18 Broy./Diag. 0.40E+00 7.3 0.00001803 -4911.5991547119 7.37E-05
19 Broy./Diag. 0.40E+00 6.8 0.00002206 -4911.5991281587 2.66E-05
20 Broy./Diag. 0.40E+00 7.1 0.00001833 -4911.5992090795 -8.09E-05
21 Broy./Diag. 0.40E+00 7.3 0.00000672 -4911.5991867645 2.23E-05
22 Broy./Diag. 0.40E+00 7.2 0.00000805 -4911.5991767196 1.00E-05
23 Broy./Diag. 0.40E+00 7.1 0.00000759 -4911.5992245695 -4.78E-05
24 Broy./Diag. 0.40E+00 6.9 0.00000404 -4911.5992003097 2.43E-05
25 Broy./Diag. 0.40E+00 7.3 0.00000364 -4911.5991896460 1.07E-05
26 Broy./Diag. 0.40E+00 7.2 0.00000470 -4911.5992103010 -2.07E-05
27 Broy./Diag. 0.40E+00 6.8 0.00000281 -4911.5992042064 6.09E-06
28 Broy./Diag. 0.40E+00 6.9 0.00000168 -4911.5991965650 7.64E-06
29 Broy./Diag. 0.40E+00 7.5 0.00000209 -4911.5992058345 -9.27E-06
30 Broy./Diag. 0.40E+00 7.2 0.00000154 -4911.5991997484 6.09E-06
31 Broy./Diag. 0.40E+00 7.1 0.00000108 -4911.5991954699 4.28E-06
32 Broy./Diag. 0.40E+00 7.6 0.00000148 -4911.5992010377 -5.57E-06
33 Broy./Diag. 0.40E+00 8.4 0.00000122 -4911.5991990132 2.02E-06
34 Broy./Diag. 0.40E+00 8.5 0.00000070 -4911.5991953062 3.71E-06
*** SCF run converged in 34 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008223003168
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.02772569369154
Hartree energy: 1781.30170832266344
Exchange-correlation energy: -779.60746585029528
Electronic entropic energy: -0.23082320090486
Fermi energy: 0.08795035117591
Total energy: -4911.59919530618026
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.599194865944810
MD| ***************************************************************************
MD| Step number 257
MD| Time [fs] 514.000000
MD| Conserved quantity [hartree] -0.491127110262E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 255.895995 311.777709
MD| Energy drift per atom [K] 0.100524436885E+03 0.140078179132E+03
MD| Potential energy [hartree] -0.491159919487E+04 -0.491162688949E+04
MD| Kinetic energy [hartree] 0.328092247853E+00 0.374803027784E+00
MD| Temperature [K] 874.288726 998.761976
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 8.9 0.01681730 -4911.5963884266 -4.91E+03
2 Broy./Diag. 0.40E+00 11.9 0.02562334 -4911.5744186518 2.20E-02
3 Broy./Diag. 0.40E+00 7.2 0.03550248 -4911.6433039646 -6.89E-02
4 Broy./Diag. 0.40E+00 6.8 0.02109615 -4911.5724622354 7.08E-02
5 Broy./Diag. 0.40E+00 6.9 0.00746374 -4911.5859709632 -1.35E-02
6 Broy./Diag. 0.40E+00 7.4 0.00391414 -4911.6260787142 -4.01E-02
7 Broy./Diag. 0.40E+00 7.1 0.00096842 -4911.5975277582 2.86E-02
8 Broy./Diag. 0.40E+00 7.1 0.00060433 -4911.5930056240 4.52E-03
9 Broy./Diag. 0.40E+00 7.3 0.00031880 -4911.5987712942 -5.77E-03
10 Broy./Diag. 0.40E+00 7.3 0.00024246 -4911.5987442638 2.70E-05
11 Broy./Diag. 0.40E+00 7.2 0.00008955 -4911.5978300641 9.14E-04
12 Broy./Diag. 0.40E+00 7.1 0.00008571 -4911.5982884930 -4.58E-04
13 Broy./Diag. 0.40E+00 7.3 0.00005857 -4911.5980290863 2.59E-04
14 Broy./Diag. 0.40E+00 7.2 0.00005419 -4911.5979381206 9.10E-05
15 Broy./Diag. 0.40E+00 6.8 0.00004427 -4911.5983765689 -4.38E-04
16 Broy./Diag. 0.40E+00 7.3 0.00004492 -4911.5981120322 2.65E-04
17 Broy./Diag. 0.40E+00 6.9 0.00002743 -4911.5980638853 4.81E-05
18 Broy./Diag. 0.40E+00 7.6 0.00001859 -4911.5981378267 -7.39E-05
19 Broy./Diag. 0.40E+00 7.3 0.00000956 -4911.5981196262 1.82E-05
20 Broy./Diag. 0.40E+00 7.7 0.00001064 -4911.5981060445 1.36E-05
21 Broy./Diag. 0.40E+00 8.4 0.00000978 -4911.5981609888 -5.49E-05
22 Broy./Diag. 0.40E+00 7.7 0.00000727 -4911.5981178673 4.31E-05
23 Broy./Diag. 0.40E+00 8.6 0.00000608 -4911.5981207968 -2.93E-06
24 Broy./Diag. 0.40E+00 8.0 0.00000326 -4911.5981282783 -7.48E-06
25 Broy./Diag. 0.40E+00 10.6 0.00000252 -4911.5981248677 3.41E-06
26 Broy./Diag. 0.40E+00 7.6 0.00000192 -4911.5981218508 3.02E-06
27 Broy./Diag. 0.40E+00 7.1 0.00000206 -4911.5981280683 -6.22E-06
28 Broy./Diag. 0.40E+00 7.1 0.00000160 -4911.5981199529 8.12E-06
29 Broy./Diag. 0.40E+00 7.1 0.00000183 -4911.5981228639 -2.91E-06
30 Broy./Diag. 0.40E+00 6.7 0.00000102 -4911.5981220456 8.18E-07
31 Broy./Diag. 0.40E+00 8.1 0.00000083 -4911.5981214041 6.41E-07
*** SCF run converged in 31 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008224850404
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.02645101004282
Hartree energy: 1781.30275611976663
Exchange-correlation energy: -779.60608108574729
Electronic entropic energy: -0.23090717903722
Fermi energy: 0.08793509266935
Total energy: -4911.59812140414851
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.598121540755528
MD| ***************************************************************************
MD| Step number 258
MD| Time [fs] 516.000000
MD| Conserved quantity [hartree] -0.491126069428E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 249.247851 311.535346
MD| Energy drift per atom [K] 0.122147396785E+03 0.140008679976E+03
MD| Potential energy [hartree] -0.491159812154E+04 -0.491162677799E+04
MD| Kinetic energy [hartree] 0.337427262683E+00 0.374658160478E+00
MD| Temperature [K] 899.164347 998.375938
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.5 0.02064469 -4911.5950300326 -4.91E+03
2 Broy./Diag. 0.40E+00 7.5 0.03181903 -4911.5894320013 5.60E-03
3 Broy./Diag. 0.40E+00 6.7 0.04105114 -4911.6156205304 -2.62E-02
4 Broy./Diag. 0.40E+00 6.9 0.02261409 -4911.5962082166 1.94E-02
5 Broy./Diag. 0.40E+00 7.3 0.00730341 -4911.5847527369 1.15E-02
6 Broy./Diag. 0.40E+00 7.5 0.00379225 -4911.6193153687 -3.46E-02
7 Broy./Diag. 0.40E+00 7.4 0.00117624 -4911.5971265539 2.22E-02
8 Broy./Diag. 0.40E+00 7.3 0.00085755 -4911.5914723993 5.65E-03
9 Broy./Diag. 0.40E+00 6.9 0.00037648 -4911.5974623090 -5.99E-03
10 Broy./Diag. 0.40E+00 7.1 0.00026581 -4911.5973674189 9.49E-05
11 Broy./Diag. 0.40E+00 7.3 0.00012829 -4911.5966326153 7.35E-04
12 Broy./Diag. 0.40E+00 7.5 0.00012572 -4911.5967773724 -1.45E-04
13 Broy./Diag. 0.40E+00 7.1 0.00010527 -4911.5969224514 -1.45E-04
14 Broy./Diag. 0.40E+00 6.8 0.00008078 -4911.5965753166 3.47E-04
15 Broy./Diag. 0.40E+00 7.1 0.00004020 -4911.5969174731 -3.42E-04
16 Broy./Diag. 0.40E+00 7.6 0.00003629 -4911.5968844686 3.30E-05
17 Broy./Diag. 0.40E+00 6.5 0.00003453 -4911.5967439416 1.41E-04
18 Broy./Diag. 0.40E+00 7.1 0.00001547 -4911.5967470444 -3.10E-06
19 Broy./Diag. 0.40E+00 7.5 0.00001886 -4911.5968420420 -9.50E-05
20 Broy./Diag. 0.40E+00 6.9 0.00001675 -4911.5967616766 8.04E-05
21 Broy./Diag. 0.40E+00 7.1 0.00000967 -4911.5967860682 -2.44E-05
22 Broy./Diag. 0.40E+00 7.3 0.00000737 -4911.5967907942 -4.73E-06
23 Broy./Diag. 0.40E+00 7.3 0.00000516 -4911.5967724174 1.84E-05
24 Broy./Diag. 0.40E+00 7.7 0.00000419 -4911.5967706896 1.73E-06
25 Broy./Diag. 0.40E+00 7.0 0.00000283 -4911.5967908340 -2.01E-05
26 Broy./Diag. 0.40E+00 7.1 0.00000353 -4911.5967758473 1.50E-05
27 Broy./Diag. 0.40E+00 7.5 0.00000284 -4911.5967777290 -1.88E-06
28 Broy./Diag. 0.40E+00 7.0 0.00000198 -4911.5967793915 -1.66E-06
29 Broy./Diag. 0.40E+00 7.1 0.00000158 -4911.5967806095 -1.22E-06
30 Broy./Diag. 0.40E+00 7.1 0.00000147 -4911.5967748557 5.75E-06
31 Broy./Diag. 0.40E+00 7.5 0.00000089 -4911.5967806765 -5.82E-06
*** SCF run converged in 31 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008227297156
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.02746708192672
Hartree energy: 1781.30276789862364
Exchange-correlation energy: -779.60565683707989
Electronic entropic energy: -0.23101856569890
Fermi energy: 0.08792113323302
Total energy: -4911.59678067653022
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.596778982699107
MD| ***************************************************************************
MD| Step number 259
MD| Time [fs] 518.000000
MD| Conserved quantity [hartree] -0.491126040831E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 231.149847 311.224977
MD| Energy drift per atom [K] 0.122741476272E+03 0.139942011236E+03
MD| Potential energy [hartree] -0.491159677898E+04 -0.491162666216E+04
MD| Kinetic energy [hartree] 0.336370668312E+00 0.374510332323E+00
MD| Temperature [K] 896.348771 997.982011
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 930
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.02285262 -4911.5938413810 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.03649534 -4911.5927846360 1.06E-03
3 Broy./Diag. 0.40E+00 8.5 0.04596135 -4911.5803672344 1.24E-02
4 Broy./Diag. 0.40E+00 7.1 0.02446418 -4911.6121940982 -3.18E-02
5 Broy./Diag. 0.40E+00 7.1 0.00647813 -4911.5848878211 2.73E-02
6 Broy./Diag. 0.40E+00 7.3 0.00319378 -4911.6091534317 -2.43E-02
7 Broy./Diag. 0.40E+00 6.8 0.00110747 -4911.5953094284 1.38E-02
8 Broy./Diag. 0.40E+00 7.3 0.00074283 -4911.5908645801 4.44E-03
9 Broy./Diag. 0.40E+00 6.9 0.00032920 -4911.5955541054 -4.69E-03
10 Broy./Diag. 0.40E+00 7.6 0.00025238 -4911.5953540474 2.00E-04
11 Broy./Diag. 0.40E+00 7.1 0.00009803 -4911.5949888142 3.65E-04
12 Broy./Diag. 0.40E+00 7.2 0.00008827 -4911.5951158417 -1.27E-04
13 Broy./Diag. 0.40E+00 7.2 0.00005237 -4911.5952645528 -1.49E-04
14 Broy./Diag. 0.40E+00 7.3 0.00005096 -4911.5951905673 7.40E-05
15 Broy./Diag. 0.40E+00 7.2 0.00004416 -4911.5954352598 -2.45E-04
16 Broy./Diag. 0.40E+00 7.3 0.00003882 -4911.5954326697 2.59E-06
17 Broy./Diag. 0.40E+00 7.6 0.00003977 -4911.5953789378 5.37E-05
18 Broy./Diag. 0.40E+00 7.3 0.00001953 -4911.5954263406 -4.74E-05
19 Broy./Diag. 0.40E+00 6.9 0.00000998 -4911.5955076075 -8.13E-05
20 Broy./Diag. 0.40E+00 7.3 0.00000976 -4911.5954717609 3.58E-05
21 Broy./Diag. 0.40E+00 7.2 0.00000788 -4911.5954919891 -2.02E-05
22 Broy./Diag. 0.40E+00 7.0 0.00000526 -4911.5955085403 -1.66E-05
23 Broy./Diag. 0.40E+00 7.3 0.00000602 -4911.5954922066 1.63E-05
24 Broy./Diag. 0.40E+00 7.0 0.00000470 -4911.5954998525 -7.65E-06
25 Broy./Diag. 0.40E+00 6.8 0.00000221 -4911.5955177496 -1.79E-05
26 Broy./Diag. 0.40E+00 7.3 0.00000198 -4911.5955038640 1.39E-05
27 Broy./Diag. 0.40E+00 6.8 0.00000202 -4911.5955052716 -1.41E-06
28 Broy./Diag. 0.40E+00 7.5 0.00000180 -4911.5955110560 -5.78E-06
29 Broy./Diag. 0.40E+00 7.3 0.00000150 -4911.5955015833 9.47E-06
30 Broy./Diag. 0.40E+00 6.9 0.00000148 -4911.5955054059 -3.82E-06
31 Broy./Diag. 0.40E+00 7.3 0.00000100 -4911.5955093573 -3.95E-06
*** SCF run converged in 31 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008229551727
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.02381254681086
Hartree energy: 1781.30582720077405
Exchange-correlation energy: -779.60362645583768
Electronic entropic energy: -0.23118241204692
Fermi energy: 0.08790025771626
Total energy: -4911.59550935732659
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.595500724215526
MD| ***************************************************************************
MD| Step number 260
MD| Time [fs] 520.000000
MD| Conserved quantity [hartree] -0.491125954263E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 231.703132 310.919124
MD| Energy drift per atom [K] 0.124539901725E+03 0.139882772353E+03
MD| Potential energy [hartree] -0.491159550072E+04 -0.491162654231E+04
MD| Kinetic energy [hartree] 0.335958092589E+00 0.374362054478E+00
MD| Temperature [K] 895.249354 997.586886
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 930
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.02422040 -4911.5935515311 -4.91E+03
2 Broy./Diag. 0.40E+00 7.3 0.04010366 -4911.5766555086 1.69E-02
3 Broy./Diag. 0.40E+00 7.3 0.04920295 -4911.5938331355 -1.72E-02
4 Broy./Diag. 0.40E+00 7.2 0.02544083 -4911.6042408294 -1.04E-02
5 Broy./Diag. 0.40E+00 6.8 0.00567606 -4911.5839065609 2.03E-02
6 Broy./Diag. 0.40E+00 7.1 0.00361720 -4911.6077199048 -2.38E-02
7 Broy./Diag. 0.40E+00 7.1 0.00141465 -4911.5948582313 1.29E-02
8 Broy./Diag. 0.40E+00 7.1 0.00077179 -4911.5907015593 4.16E-03
9 Broy./Diag. 0.40E+00 7.1 0.00024579 -4911.5947219154 -4.02E-03
10 Broy./Diag. 0.40E+00 7.4 0.00016601 -4911.5953818851 -6.60E-04
11 Broy./Diag. 0.40E+00 7.3 0.00009709 -4911.5942685609 1.11E-03
12 Broy./Diag. 0.40E+00 7.3 0.00007941 -4911.5948910425 -6.22E-04
13 Broy./Diag. 0.40E+00 7.3 0.00004913 -4911.5947651307 1.26E-04
14 Broy./Diag. 0.40E+00 6.9 0.00004058 -4911.5947897067 -2.46E-05
15 Broy./Diag. 0.40E+00 7.1 0.00003015 -4911.5951063210 -3.17E-04
16 Broy./Diag. 0.40E+00 7.2 0.00003580 -4911.5950741843 3.21E-05
17 Broy./Diag. 0.40E+00 7.3 0.00001758 -4911.5948976917 1.76E-04
18 Broy./Diag. 0.40E+00 7.9 0.00001711 -4911.5951281746 -2.30E-04
19 Broy./Diag. 0.40E+00 7.1 0.00001360 -4911.5951124587 1.57E-05
20 Broy./Diag. 0.40E+00 6.9 0.00000770 -4911.5950997180 1.27E-05
21 Broy./Diag. 0.40E+00 7.1 0.00000716 -4911.5951584842 -5.88E-05
22 Broy./Diag. 0.40E+00 7.3 0.00000498 -4911.5951450867 1.34E-05
23 Broy./Diag. 0.40E+00 7.3 0.00000356 -4911.5951177848 2.73E-05
24 Broy./Diag. 0.40E+00 7.3 0.00000351 -4911.5951634155 -4.56E-05
25 Broy./Diag. 0.40E+00 7.1 0.00000324 -4911.5951490166 1.44E-05
26 Broy./Diag. 0.40E+00 7.3 0.00000155 -4911.5951437972 5.22E-06
27 Broy./Diag. 0.40E+00 7.1 0.00000180 -4911.5951537721 -9.97E-06
28 Broy./Diag. 0.40E+00 6.8 0.00000167 -4911.5951487489 5.02E-06
29 Broy./Diag. 0.40E+00 7.5 0.00000158 -4911.5951410588 7.69E-06
30 Broy./Diag. 0.40E+00 7.3 0.00000099 -4911.5951571710 -1.61E-05
*** SCF run converged in 30 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008229974520
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.01458273012395
Hartree energy: 1781.31186148683673
Exchange-correlation energy: -779.59988874972350
Electronic entropic energy: -0.23137239946549
Fermi energy: 0.08787283320192
Total energy: -4911.59515717095564
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.595144150473971
MD| ***************************************************************************
MD| Step number 261
MD| Time [fs] 522.000000
MD| Conserved quantity [hartree] -0.491124817978E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 224.972523 310.589826
MD| Energy drift per atom [K] 0.148145819323E+03 0.139914431537E+03
MD| Potential energy [hartree] -0.491159514415E+04 -0.491162642201E+04
MD| Kinetic energy [hartree] 0.346964367318E+00 0.374257082496E+00
MD| Temperature [K] 924.578489 997.307160
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 930
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.02720615 -4911.5937835850 -4.91E+03
2 Broy./Diag. 0.40E+00 7.3 0.03974940 -4911.5719138650 2.19E-02
3 Broy./Diag. 0.40E+00 7.8 0.04794051 -4911.5941473553 -2.22E-02
4 Broy./Diag. 0.40E+00 7.2 0.02539096 -4911.6101376402 -1.60E-02
5 Broy./Diag. 0.40E+00 7.3 0.00657252 -4911.5831743027 2.70E-02
6 Broy./Diag. 0.40E+00 6.9 0.00370963 -4911.6036642632 -2.05E-02
7 Broy./Diag. 0.40E+00 7.3 0.00229024 -4911.5978434011 5.82E-03
8 Broy./Diag. 0.40E+00 8.3 0.00106438 -4911.5897854223 8.06E-03
9 Broy./Diag. 0.40E+00 7.7 0.00038402 -4911.5950450346 -5.26E-03
10 Broy./Diag. 0.40E+00 7.7 0.00026889 -4911.5967497377 -1.70E-03
11 Broy./Diag. 0.40E+00 7.6 0.00011603 -4911.5948140575 1.94E-03
12 Broy./Diag. 0.40E+00 6.9 0.00010989 -4911.5953105309 -4.96E-04
13 Broy./Diag. 0.40E+00 7.3 0.00006503 -4911.5954546238 -1.44E-04
14 Broy./Diag. 0.40E+00 6.9 0.00006556 -4911.5952598147 1.95E-04
15 Broy./Diag. 0.40E+00 7.3 0.00004008 -4911.5955249850 -2.65E-04
16 Broy./Diag. 0.40E+00 7.3 0.00004786 -4911.5955966581 -7.17E-05
17 Broy./Diag. 0.40E+00 7.5 0.00002637 -4911.5952736434 3.23E-04
18 Broy./Diag. 0.40E+00 7.2 0.00002133 -4911.5955107607 -2.37E-04
19 Broy./Diag. 0.40E+00 7.0 0.00001373 -4911.5955332433 -2.25E-05
20 Broy./Diag. 0.40E+00 7.0 0.00001133 -4911.5954797783 5.35E-05
21 Broy./Diag. 0.40E+00 7.2 0.00000955 -4911.5955189556 -3.92E-05
22 Broy./Diag. 0.40E+00 7.1 0.00000698 -4911.5955332868 -1.43E-05
23 Broy./Diag. 0.40E+00 7.3 0.00000456 -4911.5954875645 4.57E-05
24 Broy./Diag. 0.40E+00 7.1 0.00000553 -4911.5955284185 -4.09E-05
25 Broy./Diag. 0.40E+00 7.1 0.00000429 -4911.5955279127 5.06E-07
26 Broy./Diag. 0.40E+00 7.0 0.00000218 -4911.5955135724 1.43E-05
27 Broy./Diag. 0.40E+00 7.1 0.00000215 -4911.5955211508 -7.58E-06
28 Broy./Diag. 0.40E+00 7.1 0.00000202 -4911.5955237384 -2.59E-06
29 Broy./Diag. 0.40E+00 6.9 0.00000175 -4911.5955123634 1.14E-05
30 Broy./Diag. 0.40E+00 7.0 0.00000139 -4911.5955260466 -1.37E-05
31 Broy./Diag. 0.40E+00 7.1 0.00000149 -4911.5955235251 2.52E-06
32 Broy./Diag. 0.40E+00 7.5 0.00000090 -4911.5955194959 4.03E-06
*** SCF run converged in 32 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008229422731
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.00351269215435
Hartree energy: 1781.31866373867206
Exchange-correlation energy: -779.59574980176126
Electronic entropic energy: -0.23160592255720
Fermi energy: 0.08784535732845
Total energy: -4911.59551949589149
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.595519418197910
MD| ***************************************************************************
MD| Step number 262
MD| Time [fs] 524.000000
MD| Conserved quantity [hartree] -0.491124382081E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 240.647277 310.322870
MD| Energy drift per atom [K] 0.157201432045E+03 0.139980412455E+03
MD| Potential energy [hartree] -0.491159551942E+04 -0.491162630406E+04
MD| Kinetic energy [hartree] 0.351698607945E+00 0.374170981448E+00
MD| Temperature [K] 937.194127 997.077721
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 930
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.6 0.02875222 -4911.5938727454 -4.91E+03
2 Broy./Diag. 0.40E+00 6.9 0.04817903 -4911.5957568947 -1.88E-03
3 Broy./Diag. 0.40E+00 6.8 0.05620038 -4911.5307034422 6.51E-02
4 Broy./Diag. 0.40E+00 7.3 0.02902132 -4911.6474881619 -1.17E-01
5 Broy./Diag. 0.40E+00 7.1 0.00825247 -4911.5825395981 6.49E-02
6 Broy./Diag. 0.40E+00 7.5 0.00441736 -4911.5992070493 -1.67E-02
7 Broy./Diag. 0.40E+00 7.3 0.00226297 -4911.5997403750 -5.33E-04
8 Broy./Diag. 0.40E+00 7.3 0.00114561 -4911.5887349588 1.10E-02
9 Broy./Diag. 0.40E+00 6.6 0.00052332 -4911.5952854877 -6.55E-03
10 Broy./Diag. 0.40E+00 7.0 0.00036235 -4911.5970003854 -1.71E-03
11 Broy./Diag. 0.40E+00 7.1 0.00016176 -4911.5951991612 1.80E-03
12 Broy./Diag. 0.40E+00 7.3 0.00019870 -4911.5951635018 3.57E-05
13 Broy./Diag. 0.40E+00 7.3 0.00013144 -4911.5959091260 -7.46E-04
14 Broy./Diag. 0.40E+00 7.4 0.00007612 -4911.5955509340 3.58E-04
15 Broy./Diag. 0.40E+00 6.9 0.00004935 -4911.5956851784 -1.34E-04
16 Broy./Diag. 0.40E+00 7.2 0.00004861 -4911.5959692380 -2.84E-04
17 Broy./Diag. 0.40E+00 7.1 0.00003188 -4911.5956047883 3.64E-04
18 Broy./Diag. 0.40E+00 6.9 0.00002979 -4911.5957363784 -1.32E-04
19 Broy./Diag. 0.40E+00 7.5 0.00002644 -4911.5958497841 -1.13E-04
20 Broy./Diag. 0.40E+00 7.1 0.00001718 -4911.5957662554 8.35E-05
21 Broy./Diag. 0.40E+00 7.1 0.00001077 -4911.5957992213 -3.30E-05
22 Broy./Diag. 0.40E+00 6.8 0.00000772 -4911.5958280569 -2.88E-05
23 Broy./Diag. 0.40E+00 7.3 0.00000524 -4911.5957892985 3.88E-05
24 Broy./Diag. 0.40E+00 7.3 0.00000698 -4911.5958057336 -1.64E-05
25 Broy./Diag. 0.40E+00 7.3 0.00000659 -4911.5958371130 -3.14E-05
26 Broy./Diag. 0.40E+00 7.5 0.00000369 -4911.5958100142 2.71E-05
27 Broy./Diag. 0.40E+00 7.0 0.00000216 -4911.5958127033 -2.69E-06
28 Broy./Diag. 0.40E+00 7.8 0.00000183 -4911.5958182191 -5.52E-06
29 Broy./Diag. 0.40E+00 7.0 0.00000172 -4911.5958111703 7.05E-06
30 Broy./Diag. 0.40E+00 6.6 0.00000169 -4911.5958122165 -1.05E-06
31 Broy./Diag. 0.40E+00 7.4 0.00000183 -4911.5958218156 -9.60E-06
32 Broy./Diag. 0.40E+00 7.3 0.00000145 -4911.5958124180 9.40E-06
33 Broy./Diag. 0.40E+00 7.1 0.00000088 -4911.5958123431 7.50E-08
*** SCF run converged in 33 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008230117258
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.99483481672542
Hartree energy: 1781.32397836453993
Exchange-correlation energy: -779.59237598199479
Electronic entropic energy: -0.23190935053200
Fermi energy: 0.08782218398143
Total energy: -4911.59581234305824
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.595813105250272
MD| ***************************************************************************
MD| Step number 263
MD| Time [fs] 526.000000
MD| Conserved quantity [hartree] -0.491124238214E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 245.027179 310.074597
MD| Energy drift per atom [K] 0.160190224518E+03 0.140057255847E+03
MD| Potential energy [hartree] -0.491159581311E+04 -0.491162618813E+04
MD| Kinetic energy [hartree] 0.353430967985E+00 0.374092122082E+00
MD| Temperature [K] 941.810460 996.867579
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 930
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.02888909 -4911.5936590982 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.06534192 -4911.6211460422 -2.75E-02
3 Broy./Diag. 0.40E+00 7.6 0.06988946 -4911.4565072982 1.65E-01
4 Broy./Diag. 0.40E+00 7.1 0.03181281 -4911.6699107291 -2.13E-01
5 Broy./Diag. 0.40E+00 7.5 0.00911013 -4911.5841962956 8.57E-02
6 Broy./Diag. 0.40E+00 7.7 0.00537058 -4911.5926587257 -8.46E-03
7 Broy./Diag. 0.40E+00 7.8 0.00209478 -4911.6004874560 -7.83E-03
8 Broy./Diag. 0.40E+00 7.3 0.00117910 -4911.5892353550 1.13E-02
9 Broy./Diag. 0.40E+00 6.4 0.00055738 -4911.5947848512 -5.55E-03
10 Broy./Diag. 0.40E+00 7.6 0.00034319 -4911.5970433102 -2.26E-03
11 Broy./Diag. 0.40E+00 6.9 0.00029039 -4911.5953361325 1.71E-03
12 Broy./Diag. 0.40E+00 7.5 0.00026851 -4911.5947850649 5.51E-04
13 Broy./Diag. 0.40E+00 6.9 0.00014860 -4911.5957460587 -9.61E-04
14 Broy./Diag. 0.40E+00 7.2 0.00012862 -4911.5958204070 -7.43E-05
15 Broy./Diag. 0.40E+00 7.3 0.00007704 -4911.5953452318 4.75E-04
16 Broy./Diag. 0.40E+00 7.3 0.00008989 -4911.5956054575 -2.60E-04
17 Broy./Diag. 0.40E+00 7.4 0.00004605 -4911.5958523377 -2.47E-04
18 Broy./Diag. 0.40E+00 7.1 0.00006788 -4911.5956379940 2.14E-04
19 Broy./Diag. 0.40E+00 8.0 0.00005916 -4911.5954845676 1.53E-04
20 Broy./Diag. 0.40E+00 7.6 0.00003089 -4911.5957405799 -2.56E-04
21 Broy./Diag. 0.40E+00 7.5 0.00002522 -4911.5957949337 -5.44E-05
22 Broy./Diag. 0.40E+00 7.1 0.00001613 -4911.5956634575 1.31E-04
23 Broy./Diag. 0.40E+00 7.6 0.00001483 -4911.5956969919 -3.35E-05
24 Broy./Diag. 0.40E+00 6.9 0.00000893 -4911.5957491703 -5.22E-05
25 Broy./Diag. 0.40E+00 7.5 0.00001475 -4911.5957363178 1.29E-05
26 Broy./Diag. 0.40E+00 7.3 0.00000934 -4911.5956861291 5.02E-05
27 Broy./Diag. 0.40E+00 7.2 0.00000605 -4911.5957242245 -3.81E-05
28 Broy./Diag. 0.40E+00 7.3 0.00000369 -4911.5957536244 -2.94E-05
29 Broy./Diag. 0.40E+00 7.3 0.00000478 -4911.5957235101 3.01E-05
30 Broy./Diag. 0.40E+00 7.1 0.00000264 -4911.5957173803 6.13E-06
31 Broy./Diag. 0.40E+00 7.1 0.00000377 -4911.5957313705 -1.40E-05
32 Broy./Diag. 0.40E+00 7.1 0.00000429 -4911.5957414089 -1.00E-05
33 Broy./Diag. 0.40E+00 7.1 0.00000199 -4911.5957247501 1.67E-05
34 Broy./Diag. 0.40E+00 6.9 0.00000158 -4911.5957235447 1.21E-06
35 Broy./Diag. 0.40E+00 7.1 0.00000168 -4911.5957357321 -1.22E-05
36 Broy./Diag. 0.40E+00 6.9 0.00000149 -4911.5957350467 6.85E-07
37 Broy./Diag. 0.40E+00 6.9 0.00000118 -4911.5957286151 6.43E-06
38 Broy./Diag. 0.40E+00 7.2 0.00000142 -4911.5957277633 8.52E-07
39 Broy./Diag. 0.40E+00 7.3 0.00000097 -4911.5957342347 -6.47E-06
*** SCF run converged in 39 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008233472854
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.98823585779974
Hartree energy: 1781.32806686358344
Exchange-correlation energy: -779.58941223230056
Electronic entropic energy: -0.23228454623575
Fermi energy: 0.08780147329407
Total energy: -4911.59573423472102
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.595731975939998
MD| ***************************************************************************
MD| Step number 264
MD| Time [fs] 528.000000
MD| Conserved quantity [hartree] -0.491123234282E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 291.061245 310.002577
MD| Energy drift per atom [K] 0.181046553035E+03 0.140212518336E+03
MD| Potential energy [hartree] -0.491159573198E+04 -0.491162607276E+04
MD| Kinetic energy [hartree] 0.363389156130E+00 0.374051580544E+00
MD| Temperature [K] 968.346691 996.759546
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 930
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.03020347 -4911.5938180336 -4.91E+03
2 Broy./Diag. 0.40E+00 6.9 0.07496207 -4911.6287956938 -3.50E-02
3 Broy./Diag. 0.40E+00 7.1 0.07509983 -4911.4128830926 2.16E-01
4 Broy./Diag. 0.40E+00 7.2 0.03080963 -4911.6746264608 -2.62E-01
5 Broy./Diag. 0.40E+00 7.3 0.00901905 -4911.5866682176 8.80E-02
6 Broy./Diag. 0.40E+00 7.2 0.00530109 -4911.5887311143 -2.06E-03
7 Broy./Diag. 0.40E+00 7.3 0.00223094 -4911.6029215921 -1.42E-02
8 Broy./Diag. 0.40E+00 7.1 0.00128003 -4911.5886194861 1.43E-02
9 Broy./Diag. 0.40E+00 9.2 0.00059509 -4911.5949694467 -6.35E-03
10 Broy./Diag. 0.40E+00 7.3 0.00034253 -4911.5975190007 -2.55E-03
11 Broy./Diag. 0.40E+00 11.5 0.00036202 -4911.5960519127 1.47E-03
12 Broy./Diag. 0.40E+00 7.9 0.00025751 -4911.5951614755 8.90E-04
13 Broy./Diag. 0.40E+00 13.0 0.00018117 -4911.5958610906 -7.00E-04
14 Broy./Diag. 0.40E+00 7.5 0.00012415 -4911.5962339676 -3.73E-04
15 Broy./Diag. 0.40E+00 7.2 0.00009296 -4911.5955242336 7.10E-04
16 Broy./Diag. 0.40E+00 7.3 0.00009120 -4911.5957525981 -2.28E-04
17 Broy./Diag. 0.40E+00 7.1 0.00006415 -4911.5960868596 -3.34E-04
18 Broy./Diag. 0.40E+00 6.7 0.00009261 -4911.5959667562 1.20E-04
19 Broy./Diag. 0.40E+00 7.1 0.00005864 -4911.5956464967 3.20E-04
20 Broy./Diag. 0.40E+00 6.9 0.00004850 -4911.5957728396 -1.26E-04
21 Broy./Diag. 0.40E+00 7.5 0.00002094 -4911.5960155834 -2.43E-04
22 Broy./Diag. 0.40E+00 7.3 0.00002657 -4911.5958521253 1.63E-04
23 Broy./Diag. 0.40E+00 7.1 0.00001499 -4911.5958048541 4.73E-05
24 Broy./Diag. 0.40E+00 7.3 0.00002662 -4911.5958563091 -5.15E-05
25 Broy./Diag. 0.40E+00 6.7 0.00001879 -4911.5959297669 -7.35E-05
26 Broy./Diag. 0.40E+00 7.0 0.00001108 -4911.5958646992 6.51E-05
27 Broy./Diag. 0.40E+00 7.1 0.00000702 -4911.5958133660 5.13E-05
28 Broy./Diag. 0.40E+00 7.2 0.00000831 -4911.5958752199 -6.19E-05
29 Broy./Diag. 0.40E+00 6.6 0.00000465 -4911.5958826528 -7.43E-06
30 Broy./Diag. 0.40E+00 7.3 0.00000720 -4911.5958620962 2.06E-05
31 Broy./Diag. 0.40E+00 7.2 0.00000653 -4911.5958442063 1.79E-05
32 Broy./Diag. 0.40E+00 8.0 0.00000360 -4911.5958678975 -2.37E-05
33 Broy./Diag. 0.40E+00 7.7 0.00000221 -4911.5958794120 -1.15E-05
34 Broy./Diag. 0.40E+00 8.0 0.00000301 -4911.5958581224 2.13E-05
35 Broy./Diag. 0.40E+00 9.2 0.00000220 -4911.5958574860 6.36E-07
36 Broy./Diag. 0.40E+00 8.4 0.00000239 -4911.5958671844 -9.70E-06
37 Broy./Diag. 0.40E+00 10.0 0.00000241 -4911.5958718919 -4.71E-06
38 Broy./Diag. 0.40E+00 6.9 0.00000159 -4911.5958626355 9.26E-06
39 Broy./Diag. 0.40E+00 7.5 0.00000114 -4911.5958593772 3.26E-06
40 Broy./Diag. 0.40E+00 7.1 0.00000097 -4911.5958687640 -9.39E-06
*** SCF run converged in 40 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008237249896
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.98181742538600
Hartree energy: 1781.33143334061424
Exchange-correlation energy: -779.58608714983734
Electronic entropic energy: -0.23269223750998
Fermi energy: 0.08778994653884
Total energy: -4911.59586876404410
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.595867342613928
MD| ***************************************************************************
MD| Step number 265
MD| Time [fs] 530.000000
MD| Conserved quantity [hartree] -0.491124911418E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 315.777210 310.024368
MD| Energy drift per atom [K] 0.146204648120E+03 0.140235130147E+03
MD| Potential energy [hartree] -0.491159586734E+04 -0.491162595878E+04
MD| Kinetic energy [hartree] 0.346753165184E+00 0.373948567656E+00
MD| Temperature [K] 924.015685 996.485040
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 930
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.7 0.02713086 -4911.5948512476 -4.91E+03
2 Broy./Diag. 0.40E+00 7.8 0.07688593 -4911.6257052162 -3.09E-02
3 Broy./Diag. 0.40E+00 7.1 0.07857775 -4911.4058807778 2.20E-01
4 Broy./Diag. 0.40E+00 7.0 0.03265196 -4911.6916636443 -2.86E-01
5 Broy./Diag. 0.40E+00 7.0 0.00872586 -4911.5846173257 1.07E-01
6 Broy./Diag. 0.40E+00 7.6 0.00505917 -4911.5912370153 -6.62E-03
7 Broy./Diag. 0.40E+00 6.9 0.00226210 -4911.6051013536 -1.39E-02
8 Broy./Diag. 0.40E+00 6.9 0.00105497 -4911.5879935469 1.71E-02
9 Broy./Diag. 0.40E+00 7.3 0.00056795 -4911.5966204572 -8.63E-03
10 Broy./Diag. 0.40E+00 7.7 0.00031942 -4911.5984488333 -1.83E-03
11 Broy./Diag. 0.40E+00 7.2 0.00036587 -4911.5973620182 1.09E-03
12 Broy./Diag. 0.40E+00 6.8 0.00024963 -4911.5961844737 1.18E-03
13 Broy./Diag. 0.40E+00 7.0 0.00015400 -4911.5970077519 -8.23E-04
14 Broy./Diag. 0.40E+00 7.6 0.00012542 -4911.5972294284 -2.22E-04
15 Broy./Diag. 0.40E+00 7.1 0.00006093 -4911.5965144938 7.15E-04
16 Broy./Diag. 0.40E+00 7.3 0.00007733 -4911.5969704618 -4.56E-04
17 Broy./Diag. 0.40E+00 7.5 0.00004513 -4911.5970277741 -5.73E-05
18 Broy./Diag. 0.40E+00 7.9 0.00005661 -4911.5967983110 2.29E-04
19 Broy./Diag. 0.40E+00 7.4 0.00005134 -4911.5966505988 1.48E-04
20 Broy./Diag. 0.40E+00 7.1 0.00002254 -4911.5969011308 -2.51E-04
21 Broy./Diag. 0.40E+00 7.5 0.00001419 -4911.5968276003 7.35E-05
22 Broy./Diag. 0.40E+00 7.1 0.00000774 -4911.5967794650 4.81E-05
23 Broy./Diag. 0.40E+00 7.1 0.00000761 -4911.5968578335 -7.84E-05
24 Broy./Diag. 0.40E+00 7.2 0.00000597 -4911.5967940812 6.38E-05
25 Broy./Diag. 0.40E+00 7.7 0.00000935 -4911.5967931158 9.65E-07
26 Broy./Diag. 0.40E+00 7.3 0.00000689 -4911.5968375120 -4.44E-05
27 Broy./Diag. 0.40E+00 7.7 0.00000244 -4911.5968105090 2.70E-05
28 Broy./Diag. 0.40E+00 7.2 0.00000159 -4911.5968062811 4.23E-06
29 Broy./Diag. 0.40E+00 7.5 0.00000171 -4911.5968216787 -1.54E-05
30 Broy./Diag. 0.40E+00 7.1 0.00000158 -4911.5968059495 1.57E-05
31 Broy./Diag. 0.40E+00 7.0 0.00000223 -4911.5968112536 -5.30E-06
32 Broy./Diag. 0.40E+00 7.0 0.00000196 -4911.5968227487 -1.15E-05
33 Broy./Diag. 0.40E+00 6.9 0.00000134 -4911.5968150284 7.72E-06
34 Broy./Diag. 0.40E+00 7.2 0.00000081 -4911.5968162567 -1.23E-06
*** SCF run converged in 34 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008236787600
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.97560402154613
Hartree energy: 1781.33390975375346
Exchange-correlation energy: -779.58291661253816
Electronic entropic energy: -0.23307329256957
Fermi energy: 0.08778746151563
Total energy: -4911.59681625671601
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.596819028217396
MD| ***************************************************************************
MD| Step number 266
MD| Time [fs] 532.000000
MD| Conserved quantity [hartree] -0.491124123121E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 255.519981 309.819464
MD| Energy drift per atom [K] 0.162581239959E+03 0.140319138078E+03
MD| Potential energy [hartree] -0.491159681903E+04 -0.491162584923E+04
MD| Kinetic energy [hartree] 0.355587820418E+00 0.373879542290E+00
MD| Temperature [K] 947.557964 996.301104
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 930
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.02873049 -4911.5964644512 -4.91E+03
2 Broy./Diag. 0.40E+00 6.9 0.08074656 -4911.6052628555 -8.80E-03
3 Broy./Diag. 0.40E+00 7.5 0.08406468 -4911.4487139336 1.57E-01
4 Broy./Diag. 0.40E+00 6.9 0.03432985 -4911.6837152943 -2.35E-01
5 Broy./Diag. 0.40E+00 7.8 0.00693374 -4911.5836632263 1.00E-01
6 Broy./Diag. 0.40E+00 7.3 0.00343765 -4911.5966122704 -1.29E-02
7 Broy./Diag. 0.40E+00 6.9 0.00160378 -4911.6057723801 -9.16E-03
8 Broy./Diag. 0.40E+00 7.1 0.00125916 -4911.5866170585 1.92E-02
9 Broy./Diag. 0.40E+00 7.1 0.00058798 -4911.5994133626 -1.28E-02
10 Broy./Diag. 0.40E+00 7.2 0.00035126 -4911.5989044993 5.09E-04
11 Broy./Diag. 0.40E+00 7.0 0.00034895 -4911.5985776183 3.27E-04
12 Broy./Diag. 0.40E+00 7.1 0.00023960 -4911.5977657661 8.12E-04
13 Broy./Diag. 0.40E+00 7.1 0.00008213 -4911.5984602057 -6.94E-04
14 Broy./Diag. 0.40E+00 7.4 0.00006728 -4911.5983685518 9.17E-05
15 Broy./Diag. 0.40E+00 7.6 0.00005215 -4911.5980462343 3.22E-04
16 Broy./Diag. 0.40E+00 7.1 0.00005394 -4911.5986889210 -6.43E-04
17 Broy./Diag. 0.40E+00 7.2 0.00004113 -4911.5982374967 4.51E-04
18 Broy./Diag. 0.40E+00 7.1 0.00003126 -4911.5982323118 5.18E-06
19 Broy./Diag. 0.40E+00 7.5 0.00001711 -4911.5983576869 -1.25E-04
20 Broy./Diag. 0.40E+00 7.1 0.00001452 -4911.5983389506 1.87E-05
21 Broy./Diag. 0.40E+00 7.1 0.00000855 -4911.5983043901 3.46E-05
22 Broy./Diag. 0.40E+00 7.4 0.00000822 -4911.5984019175 -9.75E-05
23 Broy./Diag. 0.40E+00 7.0 0.00000711 -4911.5983228711 7.90E-05
24 Broy./Diag. 0.40E+00 7.0 0.00000578 -4911.5983351737 -1.23E-05
25 Broy./Diag. 0.40E+00 6.7 0.00000423 -4911.5983499798 -1.48E-05
26 Broy./Diag. 0.40E+00 7.2 0.00000300 -4911.5983437323 6.25E-06
27 Broy./Diag. 0.40E+00 6.9 0.00000175 -4911.5983410190 2.71E-06
28 Broy./Diag. 0.40E+00 7.1 0.00000175 -4911.5983561538 -1.51E-05
29 Broy./Diag. 0.40E+00 6.9 0.00000204 -4911.5983414155 1.47E-05
30 Broy./Diag. 0.40E+00 7.3 0.00000168 -4911.5983451584 -3.74E-06
31 Broy./Diag. 0.40E+00 7.5 0.00000123 -4911.5983513929 -6.23E-06
32 Broy./Diag. 0.40E+00 7.0 0.00000090 -4911.5983495702 1.82E-06
*** SCF run converged in 32 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008231757533
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.96263063727656
Hartree energy: 1781.34032991383401
Exchange-correlation energy: -779.57758072820138
Electronic entropic energy: -0.23338920113960
Fermi energy: 0.08777603869880
Total energy: -4911.59834957024759
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.598350477314852
MD| ***************************************************************************
MD| Step number 267
MD| Time [fs] 534.000000
MD| Conserved quantity [hartree] -0.491123313222E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 237.595974 309.548964
MD| Energy drift per atom [K] 0.179406591816E+03 0.140465533036E+03
MD| Potential energy [hartree] -0.491159835048E+04 -0.491162574624E+04
MD| Kinetic energy [hartree] 0.365218252443E+00 0.373847103002E+00
MD| Temperature [K] 973.220802 996.214661
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 930
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.0 0.02588315 -4911.5983654979 -4.91E+03
2 Broy./Diag. 0.40E+00 6.9 0.07483483 -4911.5749912651 2.34E-02
3 Broy./Diag. 0.40E+00 7.1 0.07634873 -4911.5255825271 4.94E-02
4 Broy./Diag. 0.40E+00 7.3 0.02973557 -4911.6503990426 -1.25E-01
5 Broy./Diag. 0.40E+00 7.3 0.00667607 -4911.5832590808 6.71E-02
6 Broy./Diag. 0.40E+00 6.9 0.00290345 -4911.6062549685 -2.30E-02
7 Broy./Diag. 0.40E+00 7.3 0.00175139 -4911.6052873057 9.68E-04
8 Broy./Diag. 0.40E+00 7.9 0.00136973 -4911.5905735538 1.47E-02
9 Broy./Diag. 0.40E+00 7.2 0.00057960 -4911.6005692284 -1.00E-02
10 Broy./Diag. 0.40E+00 7.0 0.00040649 -4911.6008369969 -2.68E-04
11 Broy./Diag. 0.40E+00 7.1 0.00036314 -4911.6003374742 5.00E-04
12 Broy./Diag. 0.40E+00 7.1 0.00022721 -4911.5995058402 8.32E-04
13 Broy./Diag. 0.40E+00 7.7 0.00009279 -4911.6002788049 -7.73E-04
14 Broy./Diag. 0.40E+00 7.0 0.00006262 -4911.6000211657 2.58E-04
15 Broy./Diag. 0.40E+00 7.2 0.00004582 -4911.5999310944 9.01E-05
16 Broy./Diag. 0.40E+00 7.2 0.00005071 -4911.6004999202 -5.69E-04
17 Broy./Diag. 0.40E+00 7.9 0.00005849 -4911.6000559490 4.44E-04
18 Broy./Diag. 0.40E+00 7.3 0.00004921 -4911.6000438176 1.21E-05
19 Broy./Diag. 0.40E+00 7.5 0.00002093 -4911.6002113646 -1.68E-04
20 Broy./Diag. 0.40E+00 7.3 0.00001327 -4911.6001491450 6.22E-05
21 Broy./Diag. 0.40E+00 7.1 0.00000760 -4911.6001535878 -4.44E-06
22 Broy./Diag. 0.40E+00 7.4 0.00000872 -4911.6002434406 -8.99E-05
23 Broy./Diag. 0.40E+00 7.1 0.00000661 -4911.6001606656 8.28E-05
24 Broy./Diag. 0.40E+00 7.1 0.00000660 -4911.6001764116 -1.57E-05
25 Broy./Diag. 0.40E+00 6.8 0.00000415 -4911.6001945117 -1.81E-05
26 Broy./Diag. 0.40E+00 6.8 0.00000260 -4911.6001814047 1.31E-05
27 Broy./Diag. 0.40E+00 7.3 0.00000155 -4911.6001842434 -2.84E-06
28 Broy./Diag. 0.40E+00 7.8 0.00000215 -4911.6001991340 -1.49E-05
29 Broy./Diag. 0.40E+00 7.1 0.00000260 -4911.6001823427 1.68E-05
30 Broy./Diag. 0.40E+00 7.0 0.00000240 -4911.6001878221 -5.48E-06
31 Broy./Diag. 0.40E+00 7.1 0.00000143 -4911.6001951554 -7.33E-06
32 Broy./Diag. 0.40E+00 7.2 0.00000105 -4911.6001905056 4.65E-06
33 Broy./Diag. 0.40E+00 8.1 0.00000089 -4911.6001921229 -1.62E-06
*** SCF run converged in 33 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008224804985
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.94354811326184
Hartree energy: 1781.35033921099193
Exchange-correlation energy: -779.57010768948271
Electronic entropic energy: -0.23363152173150
Fermi energy: 0.08775778492225
Total energy: -4911.60019212289444
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.600191966145758
MD| ***************************************************************************
MD| Step number 268
MD| Time [fs] 536.000000
MD| Conserved quantity [hartree] -0.491122143339E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 247.146486 309.316119
MD| Energy drift per atom [K] 0.203710519453E+03 0.140701521791E+03
MD| Potential energy [hartree] -0.491160019197E+04 -0.491162565089E+04
MD| Kinetic energy [hartree] 0.378758581017E+00 0.373865429413E+00
MD| Temperature [K] 1009.302595 996.263497
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 930
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 5.8 0.02151631 -4911.5995061616 -4.91E+03
2 Broy./Diag. 0.40E+00 7.3 0.06521507 -4911.5703549979 2.92E-02
3 Broy./Diag. 0.40E+00 6.9 0.06834299 -4911.5604400181 9.91E-03
4 Broy./Diag. 0.40E+00 6.9 0.02812230 -4911.6427497906 -8.23E-02
5 Broy./Diag. 0.40E+00 7.1 0.00741727 -4911.5830748218 5.97E-02
6 Broy./Diag. 0.40E+00 7.1 0.00317373 -4911.6107429574 -2.77E-02
7 Broy./Diag. 0.40E+00 7.3 0.00182027 -4911.6061004040 4.64E-03
8 Broy./Diag. 0.40E+00 6.9 0.00121072 -4911.5950801379 1.10E-02
9 Broy./Diag. 0.40E+00 7.1 0.00046353 -4911.6015216412 -6.44E-03
10 Broy./Diag. 0.40E+00 7.3 0.00041381 -4911.6028473228 -1.33E-03
11 Broy./Diag. 0.40E+00 7.3 0.00036738 -4911.6019814207 8.66E-04
12 Broy./Diag. 0.40E+00 7.5 0.00024073 -4911.6007903359 1.19E-03
13 Broy./Diag. 0.40E+00 6.9 0.00009764 -4911.6017120307 -9.22E-04
14 Broy./Diag. 0.40E+00 7.0 0.00007012 -4911.6014938256 2.18E-04
15 Broy./Diag. 0.40E+00 6.9 0.00005536 -4911.6012491088 2.45E-04
16 Broy./Diag. 0.40E+00 7.1 0.00005709 -4911.6017777524 -5.29E-04
17 Broy./Diag. 0.40E+00 7.3 0.00005504 -4911.6013213259 4.56E-04
18 Broy./Diag. 0.40E+00 7.1 0.00004726 -4911.6012117205 1.10E-04
19 Broy./Diag. 0.40E+00 7.1 0.00002383 -4911.6014008584 -1.89E-04
20 Broy./Diag. 0.40E+00 6.9 0.00001274 -4911.6013417842 5.91E-05
21 Broy./Diag. 0.40E+00 6.5 0.00000924 -4911.6013006388 4.11E-05
22 Broy./Diag. 0.40E+00 7.3 0.00000895 -4911.6013910830 -9.04E-05
23 Broy./Diag. 0.40E+00 7.3 0.00000686 -4911.6013132915 7.78E-05
24 Broy./Diag. 0.40E+00 6.9 0.00000609 -4911.6013146598 -1.37E-06
25 Broy./Diag. 0.40E+00 7.3 0.00000421 -4911.6013409662 -2.63E-05
26 Broy./Diag. 0.40E+00 7.5 0.00000254 -4911.6013311924 9.77E-06
27 Broy./Diag. 0.40E+00 7.1 0.00000195 -4911.6013225411 8.65E-06
28 Broy./Diag. 0.40E+00 7.1 0.00000222 -4911.6013410367 -1.85E-05
29 Broy./Diag. 0.40E+00 7.1 0.00000281 -4911.6013264093 1.46E-05
30 Broy./Diag. 0.40E+00 7.3 0.00000233 -4911.6013273114 -9.02E-07
31 Broy./Diag. 0.40E+00 7.1 0.00000143 -4911.6013405634 -1.33E-05
32 Broy./Diag. 0.40E+00 7.3 0.00000116 -4911.6013378370 2.73E-06
33 Broy./Diag. 0.40E+00 7.3 0.00000081 -4911.6013344925 3.34E-06
*** SCF run converged in 33 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008219686480
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.93032947078154
Hartree energy: 1781.35671859313243
Exchange-correlation energy: -779.56420446841207
Electronic entropic energy: -0.23383780919401
Fermi energy: 0.08775217925242
Total energy: -4911.60133449245222
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.601340955204250
MD| ***************************************************************************
MD| Step number 269
MD| Time [fs] 538.000000
MD| Conserved quantity [hartree] -0.491123107645E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 243.297247 309.070696
MD| Energy drift per atom [K] 0.183677382089E+03 0.140861283354E+03
MD| Potential energy [hartree] -0.491160134096E+04 -0.491162556052E+04
MD| Kinetic energy [hartree] 0.370264500565E+00 0.373852043060E+00
MD| Temperature [K] 986.667867 996.227825
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 930
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.6 0.02237111 -4911.5998134469 -4.91E+03
2 Broy./Diag. 0.40E+00 7.3 0.06835271 -4911.5865587592 1.33E-02
3 Broy./Diag. 0.40E+00 6.9 0.07016187 -4911.5405463054 4.60E-02
4 Broy./Diag. 0.40E+00 7.1 0.02764740 -4911.6509768861 -1.10E-01
5 Broy./Diag. 0.40E+00 7.3 0.00724502 -4911.5818340367 6.91E-02
6 Broy./Diag. 0.40E+00 7.2 0.00327469 -4911.6152396976 -3.34E-02
7 Broy./Diag. 0.40E+00 7.5 0.00161503 -4911.6060105240 9.23E-03
8 Broy./Diag. 0.40E+00 6.9 0.00106805 -4911.5971368814 8.87E-03
9 Broy./Diag. 0.40E+00 7.3 0.00053553 -4911.6025252302 -5.39E-03
10 Broy./Diag. 0.40E+00 7.5 0.00038172 -4911.6033677784 -8.43E-04
11 Broy./Diag. 0.40E+00 7.2 0.00035392 -4911.6025796674 7.88E-04
12 Broy./Diag. 0.40E+00 7.1 0.00027689 -4911.6013387690 1.24E-03
13 Broy./Diag. 0.40E+00 7.3 0.00011149 -4911.6024109793 -1.07E-03
14 Broy./Diag. 0.40E+00 7.7 0.00007219 -4911.6019334655 4.78E-04
15 Broy./Diag. 0.40E+00 7.1 0.00006343 -4911.6018379866 9.55E-05
16 Broy./Diag. 0.40E+00 7.1 0.00006215 -4911.6021935981 -3.56E-04
17 Broy./Diag. 0.40E+00 6.6 0.00006057 -4911.6017111063 4.82E-04
18 Broy./Diag. 0.40E+00 7.1 0.00004769 -4911.6015917575 1.19E-04
19 Broy./Diag. 0.40E+00 7.5 0.00002402 -4911.6018299763 -2.38E-04
20 Broy./Diag. 0.40E+00 7.5 0.00001460 -4911.6016934576 1.37E-04
21 Broy./Diag. 0.40E+00 6.9 0.00001040 -4911.6016908340 2.62E-06
22 Broy./Diag. 0.40E+00 7.3 0.00000856 -4911.6017420906 -5.13E-05
23 Broy./Diag. 0.40E+00 7.9 0.00000853 -4911.6016780223 6.41E-05
24 Broy./Diag. 0.40E+00 6.8 0.00000952 -4911.6016821753 -4.15E-06
25 Broy./Diag. 0.40E+00 7.2 0.00000653 -4911.6017270273 -4.49E-05
26 Broy./Diag. 0.40E+00 7.5 0.00000330 -4911.6016959064 3.11E-05
27 Broy./Diag. 0.40E+00 7.0 0.00000255 -4911.6016991782 -3.27E-06
28 Broy./Diag. 0.40E+00 7.3 0.00000242 -4911.6017107384 -1.16E-05
29 Broy./Diag. 0.40E+00 7.2 0.00000357 -4911.6017020238 8.71E-06
30 Broy./Diag. 0.40E+00 7.2 0.00000312 -4911.6017024426 -4.19E-07
31 Broy./Diag. 0.40E+00 7.3 0.00000232 -4911.6017203080 -1.79E-05
32 Broy./Diag. 0.40E+00 7.7 0.00000128 -4911.6017115031 8.80E-06
33 Broy./Diag. 0.40E+00 6.9 0.00000121 -4911.6017132100 -1.71E-06
34 Broy./Diag. 0.40E+00 7.3 0.00000086 -4911.6017215254 -8.32E-06
*** SCF run converged in 34 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008216890616
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.92300277625964
Hartree energy: 1781.35953652423586
Exchange-correlation energy: -779.55992035344957
Electronic entropic energy: -0.23400011676914
Fermi energy: 0.08775605158994
Total energy: -4911.60172152536234
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.601719958557624
MD| ***************************************************************************
MD| Step number 270
MD| Time [fs] 540.000000
MD| Conserved quantity [hartree] -0.491123693130E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 254.881731 308.869996
MD| Energy drift per atom [K] 0.171514152944E+03 0.140974812501E+03
MD| Potential energy [hartree] -0.491160171996E+04 -0.491162547222E+04
MD| Kinetic energy [hartree] 0.364788661415E+00 0.373818474980E+00
MD| Temperature [K] 972.076043 996.138374
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 930
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.01967702 -4911.5993779595 -4.91E+03
2 Broy./Diag. 0.40E+00 6.9 0.05999673 -4911.5768080624 2.26E-02
3 Broy./Diag. 0.40E+00 7.1 0.06351346 -4911.5691996839 7.61E-03
4 Broy./Diag. 0.40E+00 7.2 0.02650665 -4911.6378411745 -6.86E-02
5 Broy./Diag. 0.40E+00 6.7 0.00829312 -4911.5797285562 5.81E-02
6 Broy./Diag. 0.40E+00 7.5 0.00343331 -4911.6190169000 -3.93E-02
7 Broy./Diag. 0.40E+00 7.5 0.00223923 -4911.6033563802 1.57E-02
8 Broy./Diag. 0.40E+00 7.4 0.00151039 -4911.6005728016 2.78E-03
9 Broy./Diag. 0.40E+00 7.1 0.00043617 -4911.6016186025 -1.05E-03
10 Broy./Diag. 0.40E+00 7.1 0.00033332 -4911.6033700276 -1.75E-03
11 Broy./Diag. 0.40E+00 6.9 0.00030265 -4911.6020962304 1.27E-03
12 Broy./Diag. 0.40E+00 7.3 0.00026823 -4911.6008720084 1.22E-03
13 Broy./Diag. 0.40E+00 8.2 0.00013094 -4911.6021569704 -1.28E-03
14 Broy./Diag. 0.40E+00 6.5 0.00007488 -4911.6015895978 5.67E-04
15 Broy./Diag. 0.40E+00 7.1 0.00006313 -4911.6015973744 -7.78E-06
16 Broy./Diag. 0.40E+00 7.3 0.00005904 -4911.6018371923 -2.40E-04
17 Broy./Diag. 0.40E+00 7.1 0.00005456 -4911.6014555595 3.82E-04
18 Broy./Diag. 0.40E+00 7.6 0.00004330 -4911.6013393201 1.16E-04
19 Broy./Diag. 0.40E+00 7.1 0.00002848 -4911.6015485106 -2.09E-04
20 Broy./Diag. 0.40E+00 7.3 0.00001545 -4911.6013982851 1.50E-04
21 Broy./Diag. 0.40E+00 6.7 0.00001035 -4911.6014094005 -1.11E-05
22 Broy./Diag. 0.40E+00 7.2 0.00000988 -4911.6014368397 -2.74E-05
23 Broy./Diag. 0.40E+00 7.1 0.00000782 -4911.6013991425 3.77E-05
24 Broy./Diag. 0.40E+00 7.5 0.00000925 -4911.6013947829 4.36E-06
25 Broy./Diag. 0.40E+00 6.9 0.00000704 -4911.6014368328 -4.20E-05
26 Broy./Diag. 0.40E+00 7.1 0.00000343 -4911.6014072754 2.96E-05
27 Broy./Diag. 0.40E+00 6.7 0.00000222 -4911.6014102937 -3.02E-06
28 Broy./Diag. 0.40E+00 7.1 0.00000255 -4911.6014169373 -6.64E-06
29 Broy./Diag. 0.40E+00 7.4 0.00000293 -4911.6014184548 -1.52E-06
30 Broy./Diag. 0.40E+00 7.5 0.00000256 -4911.6014092523 9.20E-06
31 Broy./Diag. 0.40E+00 6.9 0.00000230 -4911.6014284323 -1.92E-05
32 Broy./Diag. 0.40E+00 7.2 0.00000170 -4911.6014199407 8.49E-06
33 Broy./Diag. 0.40E+00 6.7 0.00000112 -4911.6014209940 -1.05E-06
34 Broy./Diag. 0.40E+00 7.3 0.00000104 -4911.6014287871 -7.79E-06
35 Broy./Diag. 0.40E+00 7.2 0.00000090 -4911.6014297796 -9.92E-07
*** SCF run converged in 35 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008216904749
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.91722933404344
Hartree energy: 1781.36166806964388
Exchange-correlation energy: -779.55582907367921
Electronic entropic energy: -0.23415774328739
Fermi energy: 0.08775722683576
Total energy: -4911.60142977955820
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.601428950576519
MD| ***************************************************************************
MD| Step number 271
MD| Time [fs] 542.000000
MD| Conserved quantity [hartree] -0.491122330844E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 258.586021 308.684447
MD| Energy drift per atom [K] 0.199815169034E+03 0.141191935587E+03
MD| Potential energy [hartree] -0.491160142895E+04 -0.491162538350E+04
MD| Kinetic energy [hartree] 0.378120515415E+00 0.373834349668E+00
MD| Temperature [K] 1007.602301 996.180676
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 930
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.0 0.02217384 -4911.5984570945 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.06748468 -4911.5913859644 7.07E-03
3 Broy./Diag. 0.40E+00 7.5 0.06845581 -4911.5430118475 4.84E-02
4 Broy./Diag. 0.40E+00 7.2 0.02551119 -4911.6375236018 -9.45E-02
5 Broy./Diag. 0.40E+00 6.7 0.00793489 -4911.5837353312 5.38E-02
6 Broy./Diag. 0.40E+00 7.1 0.00352750 -4911.6157485348 -3.20E-02
7 Broy./Diag. 0.40E+00 9.0 0.00257549 -4911.6015806911 1.42E-02
8 Broy./Diag. 0.40E+00 7.8 0.00165201 -4911.6019734994 -3.93E-04
9 Broy./Diag. 0.40E+00 9.6 0.00042961 -4911.6006914819 1.28E-03
10 Broy./Diag. 0.40E+00 8.8 0.00033299 -4911.6024388334 -1.75E-03
11 Broy./Diag. 0.40E+00 9.4 0.00024735 -4911.6011668764 1.27E-03
12 Broy./Diag. 0.40E+00 10.8 0.00023397 -4911.5999880413 1.18E-03
13 Broy./Diag. 0.40E+00 7.0 0.00011832 -4911.6013080862 -1.32E-03
14 Broy./Diag. 0.40E+00 7.1 0.00007345 -4911.6007746525 5.33E-04
15 Broy./Diag. 0.40E+00 7.0 0.00006511 -4911.6007666732 7.98E-06
16 Broy./Diag. 0.40E+00 7.7 0.00007587 -4911.6009288741 -1.62E-04
17 Broy./Diag. 0.40E+00 6.9 0.00003959 -4911.6005760731 3.53E-04
18 Broy./Diag. 0.40E+00 7.1 0.00003337 -4911.6004524173 1.24E-04
19 Broy./Diag. 0.40E+00 7.1 0.00002061 -4911.6006844410 -2.32E-04
20 Broy./Diag. 0.40E+00 7.2 0.00001531 -4911.6005173235 1.67E-04
21 Broy./Diag. 0.40E+00 6.7 0.00000992 -4911.6005237556 -6.43E-06
22 Broy./Diag. 0.40E+00 6.9 0.00000882 -4911.6005384269 -1.47E-05
23 Broy./Diag. 0.40E+00 7.1 0.00000705 -4911.6005122660 2.62E-05
24 Broy./Diag. 0.40E+00 7.1 0.00000750 -4911.6005042842 7.98E-06
25 Broy./Diag. 0.40E+00 7.3 0.00000508 -4911.6005515930 -4.73E-05
26 Broy./Diag. 0.40E+00 7.1 0.00000310 -4911.6005169591 3.46E-05
27 Broy./Diag. 0.40E+00 7.1 0.00000200 -4911.6005197208 -2.76E-06
28 Broy./Diag. 0.40E+00 7.1 0.00000229 -4911.6005228654 -3.14E-06
29 Broy./Diag. 0.40E+00 6.8 0.00000209 -4911.6005282687 -5.40E-06
30 Broy./Diag. 0.40E+00 6.9 0.00000177 -4911.6005171906 1.11E-05
31 Broy./Diag. 0.40E+00 7.9 0.00000185 -4911.6005335641 -1.64E-05
32 Broy./Diag. 0.40E+00 6.9 0.00000121 -4911.6005248768 8.69E-06
33 Broy./Diag. 0.40E+00 9.5 0.00000103 -4911.6005264947 -1.62E-06
34 Broy./Diag. 0.40E+00 8.6 0.00000102 -4911.6005316318 -5.14E-06
35 Broy./Diag. 0.40E+00 7.2 0.00000087 -4911.6005358462 -4.21E-06
*** SCF run converged in 35 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008219675512
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.91614441543561
Hartree energy: 1781.36115123883337
Exchange-correlation energy: -779.55319058160683
Electronic entropic energy: -0.23430058007857
Fermi energy: 0.08776232826237
Total energy: -4911.60053584616253
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.600534573884033
MD| ***************************************************************************
MD| Step number 272
MD| Time [fs] 544.000000
MD| Conserved quantity [hartree] -0.491123162254E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 274.322664 308.558116
MD| Energy drift per atom [K] 0.182542913677E+03 0.141343961242E+03
MD| Potential energy [hartree] -0.491160053457E+04 -0.491162529214E+04
MD| Kinetic energy [hartree] 0.368912036145E+00 0.373816252927E+00
MD| Temperature [K] 983.063868 996.132453
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 930
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.8 0.01923027 -4911.5970597307 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.05795147 -4911.6093168128 -1.23E-02
3 Broy./Diag. 0.40E+00 6.9 0.06103470 -4911.5209110450 8.84E-02
4 Broy./Diag. 0.40E+00 7.0 0.02437867 -4911.6441869216 -1.23E-01
5 Broy./Diag. 0.40E+00 8.2 0.00771806 -4911.5830697037 6.11E-02
6 Broy./Diag. 0.40E+00 7.3 0.00346844 -4911.6140565255 -3.10E-02
7 Broy./Diag. 0.40E+00 7.1 0.00237194 -4911.6000204282 1.40E-02
8 Broy./Diag. 0.40E+00 7.3 0.00157319 -4911.6021317870 -2.11E-03
9 Broy./Diag. 0.40E+00 7.3 0.00038869 -4911.5995504176 2.58E-03
10 Broy./Diag. 0.40E+00 7.5 0.00035317 -4911.6013443805 -1.79E-03
11 Broy./Diag. 0.40E+00 7.3 0.00018546 -4911.5995892623 1.76E-03
12 Broy./Diag. 0.40E+00 6.9 0.00016523 -4911.5990690562 5.20E-04
13 Broy./Diag. 0.40E+00 7.2 0.00010312 -4911.6001409214 -1.07E-03
14 Broy./Diag. 0.40E+00 7.1 0.00009045 -4911.5994544459 6.86E-04
15 Broy./Diag. 0.40E+00 7.5 0.00006359 -4911.5994799527 -2.55E-05
16 Broy./Diag. 0.40E+00 7.1 0.00007023 -4911.5995632398 -8.33E-05
17 Broy./Diag. 0.40E+00 7.1 0.00004118 -4911.5991666036 3.97E-04
18 Broy./Diag. 0.40E+00 7.0 0.00003334 -4911.5991609182 5.69E-06
19 Broy./Diag. 0.40E+00 7.3 0.00002923 -4911.5993633303 -2.02E-04
20 Broy./Diag. 0.40E+00 7.1 0.00001601 -4911.5991334661 2.30E-04
21 Broy./Diag. 0.40E+00 7.3 0.00001003 -4911.5991640227 -3.06E-05
22 Broy./Diag. 0.40E+00 8.2 0.00000964 -4911.5991744219 -1.04E-05
23 Broy./Diag. 0.40E+00 7.5 0.00000691 -4911.5991351887 3.92E-05
24 Broy./Diag. 0.40E+00 7.2 0.00000771 -4911.5991491919 -1.40E-05
25 Broy./Diag. 0.40E+00 7.4 0.00000608 -4911.5991848883 -3.57E-05
26 Broy./Diag. 0.40E+00 7.5 0.00000396 -4911.5991480868 3.68E-05
27 Broy./Diag. 0.40E+00 7.0 0.00000238 -4911.5991554469 -7.36E-06
28 Broy./Diag. 0.40E+00 7.1 0.00000265 -4911.5991578273 -2.38E-06
29 Broy./Diag. 0.40E+00 7.3 0.00000273 -4911.5991569803 8.47E-07
30 Broy./Diag. 0.40E+00 7.3 0.00000190 -4911.5991565685 4.12E-07
31 Broy./Diag. 0.40E+00 6.8 0.00000200 -4911.5991641153 -7.55E-06
32 Broy./Diag. 0.40E+00 6.9 0.00000158 -4911.5991597659 4.35E-06
33 Broy./Diag. 0.40E+00 6.9 0.00000132 -4911.5991626601 -2.89E-06
34 Broy./Diag. 0.40E+00 7.1 0.00000105 -4911.5991651416 -2.48E-06
35 Broy./Diag. 0.40E+00 7.7 0.00000071 -4911.5991692340 -4.09E-06
*** SCF run converged in 35 steps ***
Electronic density on regular grids: -1631.9999999993 0.0000000007
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008223083835
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.91900745783414
Hartree energy: 1781.35843776760589
Exchange-correlation energy: -779.55189148601482
Electronic entropic energy: -0.23438268667505
Fermi energy: 0.08777013469334
Total energy: -4911.59916923403853
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.599169523218734
MD| ***************************************************************************
MD| Step number 273
MD| Time [fs] 546.000000
MD| Conserved quantity [hartree] -0.491122514901E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 266.094883 308.402573
MD| Energy drift per atom [K] 0.195991432346E+03 0.141544135129E+03
MD| Potential energy [hartree] -0.491159916952E+04 -0.491162519646E+04
MD| Kinetic energy [hartree] 0.374020509720E+00 0.373817001120E+00
MD| Temperature [K] 996.676749 996.134446
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 930
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.0 0.01486871 -4911.5950705177 -4.91E+03
2 Broy./Diag. 0.40E+00 7.5 0.03160140 -4911.5871564193 7.91E-03
3 Broy./Diag. 0.40E+00 7.1 0.04051614 -4911.6014344221 -1.43E-02
4 Broy./Diag. 0.40E+00 6.9 0.02126907 -4911.6143556080 -1.29E-02
5 Broy./Diag. 0.40E+00 7.1 0.00816786 -4911.5786146534 3.57E-02
6 Broy./Diag. 0.40E+00 7.1 0.00427318 -4911.6239637213 -4.53E-02
7 Broy./Diag. 0.40E+00 7.2 0.00226196 -4911.5951668536 2.88E-02
8 Broy./Diag. 0.40E+00 7.2 0.00144856 -4911.6029583419 -7.79E-03
9 Broy./Diag. 0.40E+00 6.8 0.00037197 -4911.5979709907 4.99E-03
10 Broy./Diag. 0.40E+00 7.1 0.00034101 -4911.5995130296 -1.54E-03
11 Broy./Diag. 0.40E+00 7.2 0.00010886 -4911.5977866064 1.73E-03
12 Broy./Diag. 0.40E+00 7.2 0.00013807 -4911.5980897256 -3.03E-04
13 Broy./Diag. 0.40E+00 7.1 0.00013829 -4911.5979615577 1.28E-04
14 Broy./Diag. 0.40E+00 6.8 0.00012250 -4911.5980057788 -4.42E-05
15 Broy./Diag. 0.40E+00 7.0 0.00006961 -4911.5974014182 6.04E-04
16 Broy./Diag. 0.40E+00 6.7 0.00007202 -4911.5977555079 -3.54E-04
17 Broy./Diag. 0.40E+00 7.3 0.00004333 -4911.5973124834 4.43E-04
18 Broy./Diag. 0.40E+00 6.9 0.00002293 -4911.5973905705 -7.81E-05
19 Broy./Diag. 0.40E+00 7.1 0.00002106 -4911.5974203969 -2.98E-05
20 Broy./Diag. 0.40E+00 7.0 0.00001976 -4911.5973303223 9.01E-05
21 Broy./Diag. 0.40E+00 7.1 0.00001413 -4911.5972829087 4.74E-05
22 Broy./Diag. 0.40E+00 7.3 0.00000709 -4911.5973462640 -6.34E-05
23 Broy./Diag. 0.40E+00 7.3 0.00000526 -4911.5972934490 5.28E-05
24 Broy./Diag. 0.40E+00 6.9 0.00000597 -4911.5973101696 -1.67E-05
25 Broy./Diag. 0.40E+00 6.9 0.00000528 -4911.5973204629 -1.03E-05
26 Broy./Diag. 0.40E+00 8.3 0.00000433 -4911.5973050240 1.54E-05
27 Broy./Diag. 0.40E+00 7.0 0.00000333 -4911.5972999735 5.05E-06
28 Broy./Diag. 0.40E+00 6.9 0.00000243 -4911.5973169037 -1.69E-05
29 Broy./Diag. 0.40E+00 7.3 0.00000207 -4911.5973069608 9.94E-06
30 Broy./Diag. 0.40E+00 7.1 0.00000181 -4911.5973123309 -5.37E-06
31 Broy./Diag. 0.40E+00 7.5 0.00000205 -4911.5973189413 -6.61E-06
32 Broy./Diag. 0.40E+00 7.5 0.00000207 -4911.5973198005 -8.59E-07
33 Broy./Diag. 0.40E+00 6.7 0.00000174 -4911.5973164821 3.32E-06
34 Broy./Diag. 0.40E+00 7.3 0.00000102 -4911.5973282661 -1.18E-05
35 Broy./Diag. 0.40E+00 7.7 0.00000091 -4911.5973264560 1.81E-06
*** SCF run converged in 35 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008227529409
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.92355362217222
Hartree energy: 1781.35505981555912
Exchange-correlation energy: -779.55123640845795
Electronic entropic energy: -0.23436323953942
Fermi energy: 0.08777676222373
Total energy: -4911.59732645599252
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.597328834697691
MD| ***************************************************************************
MD| Step number 274
MD| Time [fs] 548.000000
MD| Conserved quantity [hartree] -0.491124047843E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 258.925313 308.222000
MD| Energy drift per atom [K] 0.164145103182E+03 0.141626620414E+03
MD| Potential energy [hartree] -0.491159732883E+04 -0.491162509475E+04
MD| Kinetic energy [hartree] 0.356850401737E+00 0.373755079225E+00
MD| Temperature [K] 950.922447 995.969439
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.01747662 -4911.5931005827 -4.91E+03
2 Broy./Diag. 0.40E+00 7.3 0.03308669 -4911.5720238672 2.11E-02
3 Broy./Diag. 0.40E+00 7.1 0.03631579 -4911.6744843673 -1.02E-01
4 Broy./Diag. 0.40E+00 6.9 0.01567939 -4911.5726692154 1.02E-01
5 Broy./Diag. 0.40E+00 7.3 0.00724589 -4911.5797181985 -7.05E-03
6 Broy./Diag. 0.40E+00 7.2 0.00485105 -4911.6358945558 -5.62E-02
7 Broy./Diag. 0.40E+00 7.1 0.00172664 -4911.5923594925 4.35E-02
8 Broy./Diag. 0.40E+00 7.7 0.00120604 -4911.5996972277 -7.34E-03
9 Broy./Diag. 0.40E+00 6.9 0.00031338 -4911.5970347836 2.66E-03
10 Broy./Diag. 0.40E+00 7.1 0.00031420 -4911.5977261185 -6.91E-04
11 Broy./Diag. 0.40E+00 7.4 0.00018168 -4911.5966248819 1.10E-03
12 Broy./Diag. 0.40E+00 7.3 0.00017205 -4911.5967051825 -8.03E-05
13 Broy./Diag. 0.40E+00 7.7 0.00014145 -4911.5963330914 3.72E-04
14 Broy./Diag. 0.40E+00 6.9 0.00011958 -4911.5962352484 9.78E-05
15 Broy./Diag. 0.40E+00 6.8 0.00008570 -4911.5957381452 4.97E-04
16 Broy./Diag. 0.40E+00 7.8 0.00006519 -4911.5958644509 -1.26E-04
17 Broy./Diag. 0.40E+00 7.4 0.00004354 -4911.5954618220 4.03E-04
18 Broy./Diag. 0.40E+00 7.1 0.00003897 -4911.5954808930 -1.91E-05
19 Broy./Diag. 0.40E+00 6.9 0.00002316 -4911.5955042739 -2.34E-05
20 Broy./Diag. 0.40E+00 7.3 0.00001380 -4911.5953909583 1.13E-04
21 Broy./Diag. 0.40E+00 7.2 0.00001217 -4911.5953734336 1.75E-05
22 Broy./Diag. 0.40E+00 7.3 0.00000964 -4911.5953928920 -1.95E-05
23 Broy./Diag. 0.40E+00 7.3 0.00000777 -4911.5953474120 4.55E-05
24 Broy./Diag. 0.40E+00 6.8 0.00000623 -4911.5953675315 -2.01E-05
25 Broy./Diag. 0.40E+00 7.3 0.00000545 -4911.5953674622 6.93E-08
26 Broy./Diag. 0.40E+00 7.1 0.00000295 -4911.5953541074 1.34E-05
27 Broy./Diag. 0.40E+00 7.2 0.00000284 -4911.5953617197 -7.61E-06
28 Broy./Diag. 0.40E+00 7.3 0.00000319 -4911.5953653330 -3.61E-06
29 Broy./Diag. 0.40E+00 7.1 0.00000333 -4911.5953634301 1.90E-06
30 Broy./Diag. 0.40E+00 7.2 0.00000253 -4911.5953745723 -1.11E-05
31 Broy./Diag. 0.40E+00 6.9 0.00000202 -4911.5953747266 -1.54E-07
32 Broy./Diag. 0.40E+00 7.2 0.00000143 -4911.5953802152 -5.49E-06
33 Broy./Diag. 0.40E+00 8.0 0.00000142 -4911.5953839215 -3.71E-06
34 Broy./Diag. 0.40E+00 7.3 0.00000122 -4911.5953861616 -2.24E-06
35 Broy./Diag. 0.40E+00 6.9 0.00000115 -4911.5953898773 -3.72E-06
36 Broy./Diag. 0.40E+00 7.0 0.00000104 -4911.5953919700 -2.09E-06
37 Broy./Diag. 0.40E+00 7.1 0.00000088 -4911.5953914171 5.53E-07
*** SCF run converged in 37 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008234492605
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.93467603992440
Hartree energy: 1781.34789097030580
Exchange-correlation energy: -779.55339157929825
Electronic entropic energy: -0.23422668772152
Fermi energy: 0.08779389329956
Total energy: -4911.59539141708592
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.595393961166337
MD| ***************************************************************************
MD| Step number 275
MD| Time [fs] 550.000000
MD| Conserved quantity [hartree] -0.491124258096E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 275.015666 308.101249
MD| Energy drift per atom [K] 0.159777186426E+03 0.141692622472E+03
MD| Potential energy [hartree] -0.491159539396E+04 -0.491162498675E+04
MD| Kinetic energy [hartree] 0.352813005564E+00 0.373678926230E+00
MD| Temperature [K] 940.163735 995.766509
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.3 0.02076259 -4911.5911082068 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.03392137 -4911.5891702510 1.94E-03
3 Broy./Diag. 0.40E+00 7.6 0.03759259 -4911.6643652215 -7.52E-02
4 Broy./Diag. 0.40E+00 7.3 0.01457201 -4911.5749297824 8.94E-02
5 Broy./Diag. 0.40E+00 6.9 0.00663195 -4911.5811316970 -6.20E-03
6 Broy./Diag. 0.40E+00 6.8 0.00496706 -4911.6363680265 -5.52E-02
7 Broy./Diag. 0.40E+00 7.5 0.00184338 -4911.5923417995 4.40E-02
8 Broy./Diag. 0.40E+00 7.1 0.00116214 -4911.5950960469 -2.75E-03
9 Broy./Diag. 0.40E+00 7.0 0.00051791 -4911.5957091253 -6.13E-04
10 Broy./Diag. 0.40E+00 7.0 0.00045365 -4911.5953220430 3.87E-04
11 Broy./Diag. 0.40E+00 7.1 0.00012248 -4911.5951136917 2.08E-04
12 Broy./Diag. 0.40E+00 7.1 0.00015247 -4911.5949482714 1.65E-04
13 Broy./Diag. 0.40E+00 7.3 0.00014927 -4911.5943175862 6.31E-04
14 Broy./Diag. 0.40E+00 7.4 0.00014449 -4911.5943767052 -5.91E-05
15 Broy./Diag. 0.40E+00 6.9 0.00010140 -4911.5938169306 5.60E-04
16 Broy./Diag. 0.40E+00 6.9 0.00009079 -4911.5937660741 5.09E-05
17 Broy./Diag. 0.40E+00 7.3 0.00007624 -4911.5936932473 7.28E-05
18 Broy./Diag. 0.40E+00 8.0 0.00003163 -4911.5934796347 2.14E-04
19 Broy./Diag. 0.40E+00 7.5 0.00001643 -4911.5934875673 -7.93E-06
20 Broy./Diag. 0.40E+00 7.1 0.00001849 -4911.5934177327 6.98E-05
21 Broy./Diag. 0.40E+00 7.2 0.00001729 -4911.5933683339 4.94E-05
22 Broy./Diag. 0.40E+00 7.1 0.00000866 -4911.5933859503 -1.76E-05
23 Broy./Diag. 0.40E+00 7.2 0.00001023 -4911.5933756727 1.03E-05
24 Broy./Diag. 0.40E+00 6.7 0.00000894 -4911.5933587908 1.69E-05
25 Broy./Diag. 0.40E+00 7.1 0.00000446 -4911.5933742933 -1.55E-05
26 Broy./Diag. 0.40E+00 7.3 0.00000365 -4911.5933657847 8.51E-06
27 Broy./Diag. 0.40E+00 7.3 0.00000479 -4911.5933640426 1.74E-06
28 Broy./Diag. 0.40E+00 7.5 0.00000403 -4911.5933778879 -1.38E-05
29 Broy./Diag. 0.40E+00 6.9 0.00000364 -4911.5933782806 -3.93E-07
30 Broy./Diag. 0.40E+00 7.3 0.00000334 -4911.5933779857 2.95E-07
31 Broy./Diag. 0.40E+00 7.1 0.00000218 -4911.5933881935 -1.02E-05
32 Broy./Diag. 0.40E+00 7.1 0.00000132 -4911.5933893280 -1.13E-06
33 Broy./Diag. 0.40E+00 7.1 0.00000158 -4911.5933939706 -4.64E-06
34 Broy./Diag. 0.40E+00 7.2 0.00000157 -4911.5933986572 -4.69E-06
35 Broy./Diag. 0.40E+00 7.3 0.00000116 -4911.5934014285 -2.77E-06
36 Broy./Diag. 0.40E+00 7.1 0.00000108 -4911.5934025899 -1.16E-06
37 Broy./Diag. 0.40E+00 6.7 0.00000099 -4911.5934044883 -1.90E-06
*** SCF run converged in 37 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008244574913
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.94975794829770
Hartree energy: 1781.33868347213183
Exchange-correlation energy: -779.55749514671447
Electronic entropic energy: -0.23401068480192
Fermi energy: 0.08781419941940
Total energy: -4911.59340448832700
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.593405539132618
MD| ***************************************************************************
MD| Step number 276
MD| Time [fs] 552.000000
MD| Conserved quantity [hartree] -0.491123379483E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 273.762165 307.976832
MD| Energy drift per atom [K] 0.178030059049E+03 0.141824279851E+03
MD| Potential energy [hartree] -0.491159340554E+04 -0.491162487232E+04
MD| Kinetic energy [hartree] 0.359610712048E+00 0.373627954439E+00
MD| Temperature [K] 958.278025 995.630682
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.6 0.02530162 -4911.5889322539 -4.91E+03
2 Broy./Diag. 0.40E+00 6.7 0.04066808 -4911.5784329329 1.05E-02
3 Broy./Diag. 0.40E+00 7.2 0.04297945 -4911.6835827427 -1.05E-01
4 Broy./Diag. 0.40E+00 7.3 0.01513976 -4911.5671570589 1.16E-01
5 Broy./Diag. 0.40E+00 7.1 0.00771150 -4911.5758756689 -8.72E-03
6 Broy./Diag. 0.40E+00 7.2 0.00546603 -4911.6401418908 -6.43E-02
7 Broy./Diag. 0.40E+00 7.2 0.00173466 -4911.5927882427 4.74E-02
8 Broy./Diag. 0.40E+00 6.5 0.00111171 -4911.5893560770 3.43E-03
9 Broy./Diag. 0.40E+00 7.0 0.00056569 -4911.5940809655 -4.72E-03
10 Broy./Diag. 0.40E+00 7.5 0.00044735 -4911.5931579414 9.23E-04
11 Broy./Diag. 0.40E+00 7.3 0.00013690 -4911.5929576279 2.00E-04
12 Broy./Diag. 0.40E+00 7.1 0.00019293 -4911.5930481113 -9.05E-05
13 Broy./Diag. 0.40E+00 7.1 0.00015190 -4911.5920425366 1.01E-03
14 Broy./Diag. 0.40E+00 6.9 0.00011655 -4911.5921227129 -8.02E-05
15 Broy./Diag. 0.40E+00 8.6 0.00010764 -4911.5919132548 2.09E-04
16 Broy./Diag. 0.40E+00 7.5 0.00009694 -4911.5915083796 4.05E-04
17 Broy./Diag. 0.40E+00 7.3 0.00007385 -4911.5914543789 5.40E-05
18 Broy./Diag. 0.40E+00 7.3 0.00002772 -4911.5912984830 1.56E-04
19 Broy./Diag. 0.40E+00 7.1 0.00002177 -4911.5912704341 2.80E-05
20 Broy./Diag. 0.40E+00 7.3 0.00001944 -4911.5911992977 7.11E-05
21 Broy./Diag. 0.40E+00 7.1 0.00001622 -4911.5911706620 2.86E-05
22 Broy./Diag. 0.40E+00 6.9 0.00001092 -4911.5911639911 6.67E-06
23 Broy./Diag. 0.40E+00 8.2 0.00001205 -4911.5911604983 3.49E-06
24 Broy./Diag. 0.40E+00 6.9 0.00000849 -4911.5911417116 1.88E-05
25 Broy./Diag. 0.40E+00 7.3 0.00000453 -4911.5911630272 -2.13E-05
26 Broy./Diag. 0.40E+00 7.6 0.00000450 -4911.5911498209 1.32E-05
27 Broy./Diag. 0.40E+00 7.3 0.00000494 -4911.5911473980 2.42E-06
28 Broy./Diag. 0.40E+00 6.8 0.00000305 -4911.5911683746 -2.10E-05
29 Broy./Diag. 0.40E+00 7.0 0.00000487 -4911.5911663589 2.02E-06
30 Broy./Diag. 0.40E+00 6.6 0.00000329 -4911.5911633219 3.04E-06
31 Broy./Diag. 0.40E+00 7.1 0.00000167 -4911.5911787545 -1.54E-05
32 Broy./Diag. 0.40E+00 7.5 0.00000173 -4911.5911773493 1.41E-06
33 Broy./Diag. 0.40E+00 7.2 0.00000199 -4911.5911811683 -3.82E-06
34 Broy./Diag. 0.40E+00 7.1 0.00000144 -4911.5911910552 -9.89E-06
35 Broy./Diag. 0.40E+00 7.3 0.00000148 -4911.5911911124 -5.72E-08
36 Broy./Diag. 0.40E+00 7.1 0.00000150 -4911.5911911344 -2.20E-08
37 Broy./Diag. 0.40E+00 7.2 0.00000098 -4911.5911972089 -6.07E-06
*** SCF run converged in 37 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008256758536
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.96688297436049
Hartree energy: 1781.32858562364618
Exchange-correlation energy: -779.56259716480281
Electronic entropic energy: -0.23372867497694
Fermi energy: 0.08783671357594
Total energy: -4911.59119720886883
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.591195830022116
MD| ***************************************************************************
MD| Step number 277
MD| Time [fs] 554.000000
MD| Conserved quantity [hartree] -0.491124155600E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 275.759484 307.860524
MD| Energy drift per atom [K] 0.161906503045E+03 0.141896778852E+03
MD| Potential energy [hartree] -0.491159119583E+04 -0.491162475075E+04
MD| Kinetic energy [hartree] 0.349639833606E+00 0.373541354725E+00
MD| Temperature [K] 931.707978 995.399914
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 7.1 0.02834975 -4911.5875208094 -4.91E+03
2 Broy./Diag. 0.40E+00 7.5 0.03667974 -4911.5731213418 1.44E-02
3 Broy./Diag. 0.40E+00 7.1 0.03826173 -4911.7098209192 -1.37E-01
4 Broy./Diag. 0.40E+00 7.2 0.01493536 -4911.5403357249 1.69E-01
5 Broy./Diag. 0.40E+00 6.7 0.00912305 -4911.5822426134 -4.19E-02
6 Broy./Diag. 0.40E+00 7.0 0.00626993 -4911.6328460379 -5.06E-02
7 Broy./Diag. 0.40E+00 7.4 0.00141950 -4911.5934523525 3.94E-02
8 Broy./Diag. 0.40E+00 6.8 0.00094662 -4911.5869383905 6.51E-03
9 Broy./Diag. 0.40E+00 7.1 0.00035332 -4911.5933857725 -6.45E-03
10 Broy./Diag. 0.40E+00 7.2 0.00030863 -4911.5920688471 1.32E-03
11 Broy./Diag. 0.40E+00 7.2 0.00019609 -4911.5917965595 2.72E-04
12 Broy./Diag. 0.40E+00 6.9 0.00020852 -4911.5916707584 1.26E-04
13 Broy./Diag. 0.40E+00 7.1 0.00014273 -4911.5909697828 7.01E-04
14 Broy./Diag. 0.40E+00 7.7 0.00009967 -4911.5906239503 3.46E-04
15 Broy./Diag. 0.40E+00 7.7 0.00009607 -4911.5907004466 -7.65E-05
16 Broy./Diag. 0.40E+00 7.1 0.00006369 -4911.5900180507 6.82E-04
17 Broy./Diag. 0.40E+00 7.2 0.00006151 -4911.5899109053 1.07E-04
18 Broy./Diag. 0.40E+00 7.1 0.00004556 -4911.5898048785 1.06E-04
19 Broy./Diag. 0.40E+00 7.3 0.00002548 -4911.5898224210 -1.75E-05
20 Broy./Diag. 0.40E+00 7.3 0.00001392 -4911.5896711360 1.51E-04
21 Broy./Diag. 0.40E+00 7.1 0.00001623 -4911.5897140516 -4.29E-05
22 Broy./Diag. 0.40E+00 7.2 0.00001125 -4911.5896739559 4.01E-05
23 Broy./Diag. 0.40E+00 6.7 0.00001032 -4911.5896522916 2.17E-05
24 Broy./Diag. 0.40E+00 7.1 0.00001128 -4911.5896579223 -5.63E-06
25 Broy./Diag. 0.40E+00 7.0 0.00000698 -4911.5896904222 -3.25E-05
26 Broy./Diag. 0.40E+00 7.3 0.00000392 -4911.5896537197 3.67E-05
27 Broy./Diag. 0.40E+00 7.3 0.00000503 -4911.5896707330 -1.70E-05
28 Broy./Diag. 0.40E+00 7.1 0.00000321 -4911.5896842315 -1.35E-05
29 Broy./Diag. 0.40E+00 7.2 0.00000374 -4911.5896766607 7.57E-06
30 Broy./Diag. 0.40E+00 7.1 0.00000386 -4911.5896862928 -9.63E-06
31 Broy./Diag. 0.40E+00 7.8 0.00000294 -4911.5897047039 -1.84E-05
32 Broy./Diag. 0.40E+00 7.7 0.00000146 -4911.5896945410 1.02E-05
33 Broy./Diag. 0.40E+00 7.0 0.00000188 -4911.5897060874 -1.15E-05
34 Broy./Diag. 0.40E+00 11.5 0.00000149 -4911.5897142476 -8.16E-06
35 Broy./Diag. 0.40E+00 9.1 0.00000134 -4911.5897119068 2.34E-06
36 Broy./Diag. 0.40E+00 11.6 0.00000172 -4911.5897163155 -4.41E-06
37 Broy./Diag. 0.40E+00 7.1 0.00000128 -4911.5897238116 -7.50E-06
38 Broy./Diag. 0.40E+00 7.0 0.00000058 -4911.5897196408 4.17E-06
*** SCF run converged in 38 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000020
Total charge density g-space grids: -0.0000000020
Overlap energy of the core charge distribution: 0.00008264929675
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2749.98743574056516
Hartree energy: 1781.31582096103330
Exchange-correlation energy: -779.56927305890758
Electronic entropic energy: -0.23336343763288
Fermi energy: 0.08787161281046
Total energy: -4911.58971964083321
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.589720180490986
MD| ***************************************************************************
MD| Step number 278
MD| Time [fs] 556.000000
MD| Conserved quantity [hartree] -0.491124256861E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 292.901264 307.806714
MD| Energy drift per atom [K] 0.159802830220E+03 0.141961189108E+03
MD| Potential energy [hartree] -0.491158972018E+04 -0.491162462474E+04
MD| Kinetic energy [hartree] 0.347151568682E+00 0.373446427437E+00
MD| Temperature [K] 925.077336 995.146955
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.4 0.02980127 -4911.5869901068 -4.91E+03
2 Broy./Diag. 0.40E+00 7.2 0.04456770 -4911.5750754638 1.19E-02
3 Broy./Diag. 0.40E+00 7.1 0.04726178 -4911.7227186340 -1.48E-01
4 Broy./Diag. 0.40E+00 7.1 0.01725357 -4911.5231994764 2.00E-01
5 Broy./Diag. 0.40E+00 7.3 0.00825404 -4911.5899101496 -6.67E-02
6 Broy./Diag. 0.40E+00 7.0 0.00526086 -4911.6162142507 -2.63E-02
7 Broy./Diag. 0.40E+00 7.1 0.00068723 -4911.5934929641 2.27E-02
8 Broy./Diag. 0.40E+00 7.4 0.00056209 -4911.5896574847 3.84E-03
9 Broy./Diag. 0.40E+00 7.4 0.00029786 -4911.5930245581 -3.37E-03
10 Broy./Diag. 0.40E+00 7.1 0.00028961 -4911.5925954938 4.29E-04
11 Broy./Diag. 0.40E+00 7.2 0.00016394 -4911.5900465230 2.55E-03
12 Broy./Diag. 0.40E+00 6.9 0.00024982 -4911.5912717031 -1.23E-03
13 Broy./Diag. 0.40E+00 6.9 0.00014869 -4911.5901295403 1.14E-03
14 Broy./Diag. 0.40E+00 7.5 0.00005999 -4911.5899977480 1.32E-04
15 Broy./Diag. 0.40E+00 7.1 0.00008851 -4911.5900306445 -3.29E-05
16 Broy./Diag. 0.40E+00 8.0 0.00006104 -4911.5895382776 4.92E-04
17 Broy./Diag. 0.40E+00 6.9 0.00004827 -4911.5892024406 3.36E-04
18 Broy./Diag. 0.40E+00 11.1 0.00004014 -4911.5894645274 -2.62E-04
19 Broy./Diag. 0.40E+00 8.5 0.00003349 -4911.5892312201 2.33E-04
20 Broy./Diag. 0.40E+00 9.9 0.00001370 -4911.5892295956 1.62E-06
21 Broy./Diag. 0.40E+00 8.1 0.00001094 -4911.5892444974 -1.49E-05
22 Broy./Diag. 0.40E+00 7.1 0.00001031 -4911.5892150382 2.95E-05
23 Broy./Diag. 0.40E+00 7.4 0.00001023 -4911.5891458291 6.92E-05
24 Broy./Diag. 0.40E+00 7.1 0.00000783 -4911.5892068630 -6.10E-05
25 Broy./Diag. 0.40E+00 7.0 0.00000738 -4911.5891679452 3.89E-05
26 Broy./Diag. 0.40E+00 7.3 0.00000467 -4911.5891842460 -1.63E-05
27 Broy./Diag. 0.40E+00 7.5 0.00000357 -4911.5891833609 8.85E-07
28 Broy./Diag. 0.40E+00 7.4 0.00000252 -4911.5892035320 -2.02E-05
29 Broy./Diag. 0.40E+00 7.3 0.00000314 -4911.5891945304 9.00E-06
30 Broy./Diag. 0.40E+00 7.1 0.00000279 -4911.5892180442 -2.35E-05
31 Broy./Diag. 0.40E+00 6.9 0.00000253 -4911.5892127136 5.33E-06
32 Broy./Diag. 0.40E+00 7.3 0.00000214 -4911.5892233049 -1.06E-05
33 Broy./Diag. 0.40E+00 6.8 0.00000135 -4911.5892231315 1.73E-07
34 Broy./Diag. 0.40E+00 7.3 0.00000104 -4911.5892298337 -6.70E-06
35 Broy./Diag. 0.40E+00 7.5 0.00000109 -4911.5892302260 -3.92E-07
36 Broy./Diag. 0.40E+00 7.3 0.00000112 -4911.5892333824 -3.16E-06
37 Broy./Diag. 0.40E+00 7.0 0.00000080 -4911.5892325326 8.50E-07
*** SCF run converged in 37 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008263560107
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.00933312585857
Hartree energy: 1781.30150791856249
Exchange-correlation energy: -779.57675841018590
Electronic entropic energy: -0.23297530517159
Fermi energy: 0.08791497109538
Total energy: -4911.58923253256944
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.589233578340099
MD| ***************************************************************************
MD| Step number 279
MD| Time [fs] 558.000000
MD| Conserved quantity [hartree] -0.491124084987E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 283.540369 307.719738
MD| Energy drift per atom [K] 0.163373463663E+03 0.142037935612E+03
MD| Potential energy [hartree] -0.491158923358E+04 -0.491162449789E+04
MD| Kinetic energy [hartree] 0.348383712120E+00 0.373356596916E+00
MD| Temperature [K] 928.360709 994.907577
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.02924328 -4911.5865685108 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.06548604 -4911.5804355464 6.13E-03
3 Broy./Diag. 0.40E+00 7.5 0.06448452 -4911.7064006989 -1.26E-01
4 Broy./Diag. 0.40E+00 7.8 0.02056002 -4911.5402278414 1.66E-01
5 Broy./Diag. 0.40E+00 7.6 0.00730149 -4911.5903243587 -5.01E-02
6 Broy./Diag. 0.40E+00 6.9 0.00446991 -4911.6104415512 -2.01E-02
7 Broy./Diag. 0.40E+00 7.1 0.00060495 -4911.5938293114 1.66E-02
8 Broy./Diag. 0.40E+00 7.3 0.00075769 -4911.5891489258 4.68E-03
9 Broy./Diag. 0.40E+00 7.3 0.00047189 -4911.5937196948 -4.57E-03
10 Broy./Diag. 0.40E+00 7.4 0.00026758 -4911.5915538503 2.17E-03
11 Broy./Diag. 0.40E+00 7.4 0.00018891 -4911.5899990919 1.55E-03
12 Broy./Diag. 0.40E+00 7.4 0.00017864 -4911.5908199323 -8.21E-04
13 Broy./Diag. 0.40E+00 7.1 0.00012882 -4911.5900105963 8.09E-04
14 Broy./Diag. 0.40E+00 7.1 0.00007706 -4911.5897548269 2.56E-04
15 Broy./Diag. 0.40E+00 7.4 0.00009325 -4911.5896479186 1.07E-04
16 Broy./Diag. 0.40E+00 7.0 0.00006910 -4911.5892290765 4.19E-04
17 Broy./Diag. 0.40E+00 7.0 0.00004407 -4911.5890579706 1.71E-04
18 Broy./Diag. 0.40E+00 7.1 0.00002908 -4911.5890699169 -1.19E-05
19 Broy./Diag. 0.40E+00 7.3 0.00003355 -4911.5889516932 1.18E-04
20 Broy./Diag. 0.40E+00 7.2 0.00001469 -4911.5889182086 3.35E-05
21 Broy./Diag. 0.40E+00 7.9 0.00001182 -4911.5889058395 1.24E-05
22 Broy./Diag. 0.40E+00 7.5 0.00001536 -4911.5888926633 1.32E-05
23 Broy./Diag. 0.40E+00 7.7 0.00000748 -4911.5888657219 2.69E-05
24 Broy./Diag. 0.40E+00 7.0 0.00000731 -4911.5888843557 -1.86E-05
25 Broy./Diag. 0.40E+00 7.0 0.00000840 -4911.5888617713 2.26E-05
26 Broy./Diag. 0.40E+00 7.1 0.00000460 -4911.5888854482 -2.37E-05
27 Broy./Diag. 0.40E+00 7.0 0.00000272 -4911.5888832062 2.24E-06
28 Broy./Diag. 0.40E+00 7.1 0.00000338 -4911.5888944849 -1.13E-05
29 Broy./Diag. 0.40E+00 7.0 0.00000335 -4911.5889003326 -5.85E-06
30 Broy./Diag. 0.40E+00 7.1 0.00000147 -4911.5889079971 -7.66E-06
31 Broy./Diag. 0.40E+00 6.9 0.00000293 -4911.5889060513 1.95E-06
32 Broy./Diag. 0.40E+00 7.2 0.00000202 -4911.5889217085 -1.57E-05
33 Broy./Diag. 0.40E+00 6.9 0.00000096 -4911.5889205104 1.20E-06
*** SCF run converged in 33 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008257447003
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.03294412554078
Hartree energy: 1781.28564047148620
Exchange-correlation energy: -779.58455053817352
Electronic entropic energy: -0.23261460469937
Fermi energy: 0.08796674339027
Total energy: -4911.58892051044950
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.588928237055370
MD| ***************************************************************************
MD| Step number 280
MD| Time [fs] 560.000000
MD| Conserved quantity [hartree] -0.491122083863E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 246.438887 307.500877
MD| Energy drift per atom [K] 0.204946094133E+03 0.142262607607E+03
MD| Potential energy [hartree] -0.491158892824E+04 -0.491162437085E+04
MD| Kinetic energy [hartree] 0.368089603128E+00 0.373337786224E+00
MD| Temperature [K] 980.872277 994.857451
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 6.2 0.02891954 -4911.5864150081 -4.91E+03
2 Broy./Diag. 0.40E+00 7.1 0.06291723 -4911.6037306313 -1.73E-02
3 Broy./Diag. 0.40E+00 7.1 0.06209842 -4911.6530700052 -4.93E-02
4 Broy./Diag. 0.40E+00 7.3 0.01998978 -4911.5624473109 9.06E-02
5 Broy./Diag. 0.40E+00 7.0 0.00663116 -4911.5936134083 -3.12E-02
6 Broy./Diag. 0.40E+00 7.1 0.00449388 -4911.6036943989 -1.01E-02
7 Broy./Diag. 0.40E+00 7.2 0.00097476 -4911.5927259722 1.10E-02
8 Broy./Diag. 0.40E+00 7.1 0.00059169 -4911.5905671300 2.16E-03
9 Broy./Diag. 0.40E+00 7.1 0.00032369 -4911.5929643135 -2.40E-03
10 Broy./Diag. 0.40E+00 7.6 0.00024370 -4911.5903601742 2.60E-03
11 Broy./Diag. 0.40E+00 7.1 0.00018406 -4911.5916775635 -1.32E-03
12 Broy./Diag. 0.40E+00 7.1 0.00021726 -4911.5904430979 1.23E-03
13 Broy./Diag. 0.40E+00 7.0 0.00014897 -4911.5899661700 4.77E-04
14 Broy./Diag. 0.40E+00 7.1 0.00009021 -4911.5897345070 2.32E-04
15 Broy./Diag. 0.40E+00 7.3 0.00007745 -4911.5898391334 -1.05E-04
16 Broy./Diag. 0.40E+00 7.5 0.00006559 -4911.5887790319 1.06E-03
17 Broy./Diag. 0.40E+00 7.1 0.00003714 -4911.5891133965 -3.34E-04
18 Broy./Diag. 0.40E+00 7.9 0.00004000 -4911.5888906742 2.23E-04
19 Broy./Diag. 0.40E+00 7.0 0.00003564 -4911.5888027161 8.80E-05
20 Broy./Diag. 0.40E+00 7.3 0.00001836 -4911.5887839147 1.88E-05
21 Broy./Diag. 0.40E+00 7.6 0.00001217 -4911.5888387971 -5.49E-05
22 Broy./Diag. 0.40E+00 7.0 0.00001036 -4911.5886847735 1.54E-04
23 Broy./Diag. 0.40E+00 6.9 0.00000790 -4911.5887779443 -9.32E-05
24 Broy./Diag. 0.40E+00 7.5 0.00001062 -4911.5887658834 1.21E-05
25 Broy./Diag. 0.40E+00 7.3 0.00000821 -4911.5887414196 2.45E-05
26 Broy./Diag. 0.40E+00 7.0 0.00000447 -4911.5887547925 -1.34E-05
27 Broy./Diag. 0.40E+00 7.9 0.00000400 -4911.5887755728 -2.08E-05
28 Broy./Diag. 0.40E+00 7.3 0.00000327 -4911.5887354469 4.01E-05
29 Broy./Diag. 0.40E+00 7.9 0.00000302 -4911.5887794042 -4.40E-05
30 Broy./Diag. 0.40E+00 7.1 0.00000262 -4911.5887773774 2.03E-06
31 Broy./Diag. 0.40E+00 7.2 0.00000314 -4911.5887786429 -1.27E-06
32 Broy./Diag. 0.40E+00 7.2 0.00000209 -4911.5887836353 -4.99E-06
33 Broy./Diag. 0.40E+00 7.1 0.00000140 -4911.5887944063 -1.08E-05
34 Broy./Diag. 0.40E+00 6.7 0.00000135 -4911.5887866188 7.79E-06
35 Broy./Diag. 0.40E+00 7.3 0.00000100 -4911.5887999345 -1.33E-05
*** SCF run converged in 35 steps ***
Electronic density on regular grids: -1631.9999999994 0.0000000006
Core density on regular grids: 1631.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000000021
Total charge density g-space grids: -0.0000000021
Overlap energy of the core charge distribution: 0.00008250578709
Self energy of the core charge distribution: -8663.09042251004757
Core Hamiltonian energy: 2750.05529221423149
Hartree energy: 1781.27012992998925
Exchange-correlation energy: -779.59160472079077
Electronic entropic energy: -0.23227734495429
Fermi energy: 0.08802239000047
Total energy: -4911.58879993447772
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -4911.588801166693884
MD| ***************************************************************************
MD| Step number 281
MD| Time [fs] 562.000000
MD| Conserved quantity [hartree] -0.491121057954E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 261.624244 307.337615
MD| Energy drift per atom [K] 0.226259010243E+03 0.142561527189E+03
MD| Potential energy [hartree] -0.491158880117E+04 -0.491162424427E+04
MD| Kinetic energy [hartree] 0.378221631369E+00 0.373355166456E+00
MD| Temperature [K] 1007.871751 994.903766
MD| ***************************************************************************
Number of electrons: 1632
Number of occupied orbitals: 931
Number of molecular orbitals: 1016
Number of orbital functions: 3704
Number of independent orbital functions: 3704
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 7.4 0.02761867 -4911.5864869209 -4.91E+03
2 Broy./Diag. 0.40E+00 7.3 0.06036532 -4911.5970085588 -1.05E-02
3 Broy./Diag. 0.40E+00 6.9 0.06012204 -4911.6430165921 -4.60E-02
-------------- next part --------------
# Version information for this restart file
# current date 2022-05-25 10:42:31.593
# current working dir /ws/icre12/copy/AIMD/NONE-WITHOUT/CONT/Continue
# Program compiled at Wed Mar 9 08:35:11 CET 2022
# Program compiled on acc101
# Program compiled for Linux-x86-64-gfortran-turg
# Source code revision number git:0b61f2f
&GLOBAL
PREFERRED_DIAG_LIBRARY ELPA
PRINT_LEVEL LOW
PROJECT_NAME AU_AIMD
RUN_TYPE MD
&END GLOBAL
&MOTION
&GEO_OPT
OPTIMIZER CG
MAX_ITER 100
MAX_DR 3.0000000000000001E-03
MAX_FORCE 4.4999999999999999E-04
RMS_DR 1.5000000000000000E-03
RMS_FORCE 2.9999999999999997E-04
&END GEO_OPT
&MD
ENSEMBLE LANGEVIN
STEPS 500
TIMESTEP 1.9999999999999996E+00
STEP_START_VAL 320
TIME_START_VAL 6.4000000000000045E+02
ECONS_START_VAL -4.9113194906521148E+03
TEMPERATURE 1.0000000000000000E+03
&LANGEVIN
GAMMA 9.9999999999999985E-03
&END LANGEVIN
&THERMOSTAT
TYPE AD_LANGEVIN
&AD_LANGEVIN
TIMECON_NH 9.9999999999999964E+00
TIMECON_LANGEVIN 9.9999999999999964E+00
&END AD_LANGEVIN
&END THERMOSTAT
&AVERAGES T
&RESTART_AVERAGES
ITIMES_START 1
AVECPU 6.7674257705293883E+02
AVEHUGONIOT 0.0000000000000000E+00
AVETEMP_BARO 0.0000000000000000E+00
AVEPOT -4.9116186902089030E+03
AVEKIN 3.6799236988725359E-01
AVETEMP 9.8061317326681433E+02
AVEKIN_QM 0.0000000000000000E+00
AVETEMP_QM 0.0000000000000000E+00
AVEVOL 3.3688367895247218E+04
AVECELL_A 3.2296836905615450E+01
AVECELL_B 3.2296836905615450E+01
AVECELL_C 3.2296836905615450E+01
AVEALPHA 9.0000000000000000E+01
AVEBETA 9.0000000000000000E+01
AVEGAMMA 9.0000000000000000E+01
AVE_ECONS 1.4295348371794370E+02
AVE_PRESS 0.0000000000000000E+00
AVE_PXX 0.0000000000000000E+00
&END RESTART_AVERAGES
&END AVERAGES
&END MD
&CONSTRAINT
&FIXED_ATOMS
COMPONENTS_TO_FIX XYZ
LIST 1..72
&END FIXED_ATOMS
&END CONSTRAINT
&PRINT
&TRAJECTORY SILENT
FILENAME MD.TRAJ
&EACH
MD 10
&END EACH
&END TRAJECTORY
&VELOCITIES OFF
&END VELOCITIES
&FORCES OFF
&END FORCES
&RESTART SILENT
FILENAME MD.REST
BACKUP_COPIES 3
&EACH
MD 10
&END EACH
&END RESTART
&RESTART_HISTORY SILENT
&EACH
MD 100
&END EACH
&END RESTART_HISTORY
&END PRINT
&END MOTION
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME GTH_POTENTIALS
MULTIPLICITY 1
CHARGE 0
&SCF
MAX_SCF 200
EPS_SCF 9.9999999999999995E-07
CHOLESKY INVERSE
SCF_GUESS ATOMIC
ADDED_MOS 200
&DIAGONALIZATION T
ALGORITHM STANDARD
&END DIAGONALIZATION
&SMEAR T
METHOD FERMI_DIRAC
ELECTRONIC_TEMPERATURE 2.3000000000000000E+03
&END SMEAR
&MIXING T
METHOD BROYDEN_MIXING
ALPHA 4.0000000000000002E-01
BETA 5.0000000000000000E-01
&END MIXING
&PRINT
&RESTART OFF
&END RESTART
&END PRINT
&END SCF
&QS
EPS_DEFAULT 9.9999999999999998E-13
EPS_PGF_ORB 1.0000000000000001E-05
EXTRAPOLATION ASPC
EXTRAPOLATION_ORDER 3
METHOD GPW
&END QS
&MGRID
CUTOFF 5.0000000000000000E+02
&END MGRID
&XC
DENSITY_CUTOFF 1.0000000000000000E-10
GRADIENT_CUTOFF 1.0000000000000000E-10
TAU_CUTOFF 1.0000000000000000E-10
&XC_GRID
XC_SMOOTH_RHO NN10
XC_DERIV PW
&END XC_GRID
&XC_FUNCTIONAL NO_SHORTCUT
&PBE T
PARAMETRIZATION ORIG
&END PBE
&END XC_FUNCTIONAL
&END XC
&POISSON
PERIODIC XYZ
&END POISSON
&END DFT
&SUBSYS
&RNG_INIT
Wiener process for particle 1 1 F T F 2.2532995046279053E-01 1326437846.0 1298677957.0 1744793108.0 2936300505.0 2564385842.0 3303376893.0 12345.0 12345.0 12345.0 12345.0 12345.0 12345.0 12345.0 12345.0 12345.0 12345.0 12345.0 12345.0
Wiener process for particle 2 1 F T F 3.6762725195819818E-01 3403459489.0 2600980016.0 550914178.0 2863397566.0 4178905297.0 2051899961.0 3692455944.0 1366884236.0 2968912127.0 335948734.0 4161675175.0 475798818.0 3692455944.0 1366884236.0 2968912127.0 335948734.0 4161675175.0 475798818.0
Wiener process for particle 3 1 F T F 6.0645646197708614E-01 483790969.0 3088701387.0 148900162.0 2074094538.0 4116333355.0 3863259329.0 1015873554.0 1310354410.0 2249465273.0 994084013.0 2912484720.0 3876682925.0 1015873554.0 1310354410.0 2249465273.0 994084013.0 2912484720.0 3876682925.0
Wiener process for particle 4 1 F T F -9.6833940874101621E-01 1041785930.0 1493705789.0 3501454181.0 2095173945.0 855110303.0 3298940671.0 2338701263.0 1119171942.0 2570676563.0 317077452.0 3194180850.0 618832124.0 2338701263.0 1119171942.0 2570676563.0 317077452.0 3194180850.0 618832124.0
Wiener process for particle 5 1 F T F -2.2604879373272857E-01 4076455769.0 3924166974.0 280988459.0 2603512898.0 2429460712.0 714230434.0 1597262096.0 3906379055.0 3312112953.0 1016013135.0 4099474108.0 275305423.0 1597262096.0 3906379055.0 3312112953.0 1016013135.0 4099474108.0 275305423.0
Wiener process for particle 6 1 F T F 2.0122392061402927E-01 3822887594.0 2088683937.0 2374386903.0 3020252716.0 3260871597.0 3570131393.0 97147054.0 3131372450.0 829345164.0 3691032523.0 3006063034.0 4259826321.0 97147054.0 3131372450.0 829345164.0 3691032523.0 3006063034.0 4259826321.0
Wiener process for particle 7 1 F T F -7.5531720877399433E-01 821247486.0 579507076.0 257966561.0 591786599.0 3991449262.0 1337952127.0 796079799.0 2105258207.0 955365076.0 2923159030.0 4116632677.0 3067683584.0 796079799.0 2105258207.0 955365076.0 2923159030.0 4116632677.0 3067683584.0
Wiener process for particle 8 1 F T F -6.0336724720953794E-01 831469302.0 1519921303.0 2494785045.0 3623792577.0 881768148.0 476877905.0 3281794178.0 2616230133.0 1457051261.0 2762791137.0 2480527362.0 2282316169.0 3281794178.0 2616230133.0 1457051261.0 2762791137.0 2480527362.0 2282316169.0
Wiener process for particle 9 1 F T F -3.9419868535706987E-01 3822298115.0 762158317.0 3424881503.0 266497674.0 270124357.0 3887058456.0 3777646647.0 1837464056.0 4204654757.0 664239048.0 4190510072.0 2959195122.0 3777646647.0 1837464056.0 4204654757.0 664239048.0 4190510072.0 2959195122.0
Wiener process for particle 10 1 F T F -1.3574176053603175E+00 4283942426.0 233994736.0 527440749.0 1777660694.0 3731560690.0 3763253020.0 4215590817.0 3862461878.0 1087200967.0 1544910132.0 936383720.0 1611370123.0 4215590817.0 3862461878.0 1087200967.0 1544910132.0 936383720.0 1611370123.0
Wiener process for particle 11 1 F T F 6.8788387425025199E-01 756567603.0 2907724066.0 1673431100.0 1380463234.0 4139579308.0 4109138035.0 1683636369.0 362165168.0 814316280.0 869382050.0 980203903.0 2062101717.0 1683636369.0 362165168.0 814316280.0 869382050.0 980203903.0 2062101717.0
Wiener process for particle 12 1 F T F -1.4242081970752190E+00 491415687.0 553938990.0 1254473019.0 870983360.0 3772909619.0 538936459.0 272317999.0 166758548.0 310112982.0 201045826.0 1680231254.0 118290799.0 272317999.0 166758548.0 310112982.0 201045826.0 1680231254.0 118290799.0
Wiener process for particle 13 1 F T F -3.6800113535505365E-02 2884451295.0 263209698.0 1387193040.0 1864198651.0 2464131384.0 3242906266.0 2245755202.0 1652682525.0 2865544364.0 721509566.0 209733568.0 592362218.0 2245755202.0 1652682525.0 2865544364.0 721509566.0 209733568.0 592362218.0
Wiener process for particle 14 1 F T F -8.6749004240162214E-02 3251362777.0 2902972921.0 4136711611.0 2033643093.0 829467364.0 13662428.0 3003961408.0 3529909391.0 14538032.0 3603919910.0 566682685.0 1235016484.0 3003961408.0 3529909391.0 14538032.0 3603919910.0 566682685.0 1235016484.0
Wiener process for particle 15 1 F T F 3.2919985905461535E-01 1769940573.0 2653658857.0 1559418897.0 3043002810.0 4077029675.0 2118884448.0 596094074.0 2279636413.0 3050913596.0 1739649456.0 2368706608.0 3058697049.0 596094074.0 2279636413.0 3050913596.0 1739649456.0 2368706608.0 3058697049.0
Wiener process for particle 16 1 F T F 3.6776156714191854E-01 3185913266.0 2975310434.0 1681457466.0 227966946.0 3156921288.0 2231736842.0 1437096527.0 2547142266.0 2541498983.0 2640839690.0 2160978219.0 2618657830.0 1437096527.0 2547142266.0 2541498983.0 2640839690.0 2160978219.0 2618657830.0
Wiener process for particle 17 1 F T F -4.5018586570529423E-01 222982236.0 3590948145.0 2939159949.0 1863423685.0 2253404534.0 557248851.0 3224044943.0 1227141655.0 2220611050.0 1504589054.0 2829780440.0 108189859.0 3224044943.0 1227141655.0 2220611050.0 1504589054.0 2829780440.0 108189859.0
Wiener process for particle 18 1 F T F -2.9141862585513684E-01 2067660083.0 1839038303.0 4041752006.0 2625561711.0 852340702.0 649412863.0 927434978.0 1593504038.0 2143021818.0 1749489845.0 1330187821.0 2371554242.0 927434978.0 1593504038.0 2143021818.0 1749489845.0 1330187821.0 2371554242.0
Wiener process for particle 19 1 F T F -6.7003441197105296E-01 1100361692.0 349881750.0 3493489383.0 3895476621.0 4203136767.0 4190219357.0 3446225690.0 835741554.0 2195834023.0 1297741021.0 3357053382.0 383824268.0 3446225690.0 835741554.0 2195834023.0 1297741021.0 3357053382.0 383824268.0
Wiener process for particle 20 1 F T F 2.0432121271466714E+00 2194010895.0 1313703092.0 890616798.0 1824181306.0 2954112712.0 2746048626.0 3984477137.0 1267973573.0 3770063761.0 216527865.0 1568537936.0 1200352663.0 3984477137.0 1267973573.0 3770063761.0 216527865.0 1568537936.0 1200352663.0
Wiener process for particle 21 1 F T F 1.8406807574229049E+00 4161730105.0 2141810142.0 834469926.0 4163995929.0 3806264056.0 2189531688.0 2503334853.0 3179736892.0 2080184241.0 2881517721.0 3611607237.0 2639045213.0 2503334853.0 3179736892.0 2080184241.0 2881517721.0 3611607237.0 2639045213.0
Wiener process for particle 22 1 F T F 1.7110283205501065E-01 3410400926.0 3098363094.0 2607954529.0 3051452600.0 3875857173.0 3202693456.0 2784301963.0 3004110709.0 4065265451.0 2351994899.0 1824839263.0 1473060447.0 2784301963.0 3004110709.0 4065265451.0 2351994899.0 1824839263.0 1473060447.0
Wiener process for particle 23 1 F T F -2.3894845126503297E+00 3378954526.0 3319897058.0 3174062192.0 44142507.0 1681735534.0 4283039602.0 3645411182.0 1391027122.0 3995023402.0 536114258.0 1376034799.0 2391282907.0 3645411182.0 1391027122.0 3995023402.0 536114258.0 1376034799.0 2391282907.0
Wiener process for particle 24 1 F T F -1.9420481154515531E-01 889240961.0 2503604363.0 1788767356.0 3376067230.0 1911732608.0 450031681.0 4205039797.0 2998067142.0 2737381050.0 2060484144.0 21123025.0 900610517.0 4205039797.0 2998067142.0 2737381050.0 2060484144.0 21123025.0 900610517.0
Wiener process for particle 25 1 F T F 9.3669292512081226E-02 1668466171.0 3017468452.0 3553115964.0 2602796655.0 801593964.0 1637636791.0 1708138263.0 1103344630.0 3131738563.0 354874525.0 1462105562.0 2799820805.0 1708138263.0 1103344630.0 3131738563.0 354874525.0 1462105562.0 2799820805.0
Wiener process for particle 26 1 F T F 1.0634393128274409E+00 414088442.0 2728361462.0 2454964392.0 2924514076.0 3678658258.0 2656901976.0 1762624356.0 3338520614.0 1869672149.0 2420033342.0 3823777008.0 4112813433.0 1762624356.0 3338520614.0 1869672149.0 2420033342.0 3823777008.0 4112813433.0
Wiener process for particle 27 1 F T F 2.3532371189585368E+00 4276066478.0 1463474585.0 3217978169.0 2466451311.0 3082256214.0 3781465978.0 1406960847.0 2689758640.0 2086764669.0 1479781266.0 4277003072.0 4173905453.0 1406960847.0 2689758640.0 2086764669.0 1479781266.0 4277003072.0 4173905453.0
Wiener process for particle 28 1 F T F 1.2858787136876111E+00 3906860746.0 2043514344.0 3353730459.0 1042538828.0 3372087317.0 1682654303.0 3217706054.0 3907922111.0 3316415646.0 934936431.0 1155310743.0 1383590847.0 3217706054.0 3907922111.0 3316415646.0 934936431.0 1155310743.0 1383590847.0
Wiener process for particle 29 1 F T F -4.3290010889139702E-01 616831758.0 383523282.0 2013629567.0 2796212038.0 181283573.0 658680143.0 2996242832.0 2506376012.0 1182520337.0 938957435.0 3286002927.0 1946707306.0 2996242832.0 2506376012.0 1182520337.0 938957435.0 3286002927.0 1946707306.0
Wiener process for particle 30 1 F T F -8.2624690702810166E-01 2084712037.0 1333109188.0 1595974398.0 4209502239.0 4278359192.0 3721336566.0 3757057907.0 1334546224.0 1509001838.0 991499802.0 1502864996.0 921145139.0 3757057907.0 1334546224.0 1509001838.0 991499802.0 1502864996.0 921145139.0
Wiener process for particle 31 1 F T F -5.7551124354548167E-01 1044513537.0 1542023176.0 1139840105.0 2222049662.0 59438328.0 2406929.0 3728532268.0 988545039.0 1631700325.0 1143954198.0 2209269908.0 1591407377.0 3728532268.0 988545039.0 1631700325.0 1143954198.0 2209269908.0 1591407377.0
Wiener process for particle 32 1 F T F 1.2935921926067042E+00 3044610283.0 3773876943.0 2193684211.0 477455424.0 890747494.0 544078063.0 3294123071.0 1464634864.0 3721431761.0 2693241183.0 1754954480.0 3900039887.0 3294123071.0 1464634864.0 3721431761.0 2693241183.0 1754954480.0 3900039887.0
Wiener process for particle 33 1 F T F 1.4395522059953445E+00 2521095221.0 3595217490.0 2750400482.0 421126205.0 239466077.0 288350026.0 131824893.0 3188611738.0 1376082626.0 2419937722.0 2563475034.0 1251594162.0 131824893.0 3188611738.0 1376082626.0 2419937722.0 2563475034.0 1251594162.0
Wiener process for particle 34 1 F T F 1.2055311150720405E+00 2927870965.0 4006792038.0 1040895359.0 254756125.0 832682456.0 971923009.0 3770164700.0 4029076745.0 1104720217.0 3496143152.0 735265587.0 3273706940.0 3770164700.0 4029076745.0 1104720217.0 3496143152.0 735265587.0 3273706940.0
Wiener process for particle 35 1 F T F -5.8363287658085472E-01 2615420657.0 3092720522.0 2553889646.0 391243279.0 1459919851.0 943700925.0 2131062045.0 2455732983.0 789218840.0 1151705419.0 286383816.0 924846932.0 2131062045.0 2455732983.0 789218840.0 1151705419.0 286383816.0 924846932.0
Wiener process for particle 36 1 F T F -4.0500577408876526E-01 3437533433.0 3470942713.0 2911477735.0 2872944944.0 3376826606.0 2350296163.0 2053528341.0 4170407123.0 3515474899.0 98091789.0 1000335891.0 3854257602.0 2053528341.0 4170407123.0 3515474899.0 98091789.0 1000335891.0 3854257602.0
Wiener process for particle 37 1 F T F -6.9200554394022717E-01 4023576048.0 1335011633.0 3175039135.0 2644258938.0 680143082.0 319191962.0 2469807084.0 9172128.0 3362394154.0 4021928081.0 2651348937.0 2296225074.0 2469807084.0 9172128.0 3362394154.0 4021928081.0 2651348937.0 2296225074.0
Wiener process for particle 38 1 F T F -2.5799112192450491E-01 3718283678.0 2096229950.0 2493135856.0 260244911.0 745981805.0 1166432555.0 794136241.0 1326962976.0 1423309168.0 588827532.0 1370684418.0 1646244893.0 794136241.0 1326962976.0 1423309168.0 588827532.0 1370684418.0 1646244893.0
Wiener process for particle 39 1 F T F 1.6278065671958710E+00 514808508.0 1569539717.0 629396992.0 608721325.0 2610479078.0 1541991959.0 2866999578.0 1918106148.0 3899143652.0 2905238681.0 3298551408.0 326591245.0 2866999578.0 1918106148.0 3899143652.0 2905238681.0 3298551408.0 326591245.0
Wiener process for particle 40 1 F T F 8.3312462748459465E-02 3292285380.0 590435312.0 3186977397.0 2061629776.0 2412562521.0 1690778434.0 3040096556.0 1206876890.0 780501254.0 597456198.0 1004013014.0 3962406934.0 3040096556.0 1206876890.0 780501254.0 597456198.0 1004013014.0 3962406934.0
Wiener process for particle 41 1 F T F 9.4475041931543949E-02 2513056717.0 1809838356.0 2734659046.0 2854501099.0 3118458162.0 1051216318.0 3970659565.0 2743575038.0 4070166570.0 141329301.0 2711190398.0 148640829.0 3970659565.0 2743575038.0 4070166570.0 141329301.0 2711190398.0 148640829.0
Wiener process for particle 42 1 F T F -1.8784285870431677E-01 2769137369.0 2490597130.0 3168035013.0 3791855164.0 507060800.0 206459273.0 216582539.0 3263278363.0 1880572884.0 3722908253.0 287018188.0 285207334.0 216582539.0 3263278363.0 1880572884.0 3722908253.0 287018188.0 285207334.0
Wiener process for particle 43 1 F T F -1.1000538920275251E+00 386375405.0 3881748841.0 1158787416.0 2848097644.0 3217683249.0 1275261482.0 4258459985.0 1892494520.0 2510345890.0 2935846613.0 1134826799.0 1965241718.0 4258459985.0 1892494520.0 2510345890.0 2935846613.0 1134826799.0 1965241718.0
Wiener process for particle 44 1 F T F -1.9271748375991085E-01 38873030.0 2518317785.0 3046334984.0 43438582.0 1357406093.0 4081387907.0 578737695.0 119907309.0 1233642926.0 4159114509.0 3946997940.0 72299514.0 578737695.0 119907309.0 1233642926.0 4159114509.0 3946997940.0 72299514.0
Wiener process for particle 45 1 F T F -9.4288246136678244E-01 59887267.0 2152776856.0 379433817.0 1523728246.0 1665515581.0 2915804429.0 2479155365.0 4125104013.0 170057196.0 2546874696.0 2945959743.0 4079518977.0 2479155365.0 4125104013.0 170057196.0 2546874696.0 2945959743.0 4079518977.0
Wiener process for particle 46 1 F T F 5.0036357719987790E-01 1194914752.0 2238118283.0 1946806514.0 1434335877.0 4214827452.0 2866017266.0 4016980097.0 3481660449.0 995889916.0 3015184182.0 4180728415.0 3263605701.0 4016980097.0 3481660449.0 995889916.0 3015184182.0 4180728415.0 3263605701.0
Wiener process for particle 47 1 F T F -3.4896611860507604E-01 1287202435.0 3991477028.0 2031647747.0 3505665295.0 3419063245.0 1825057008.0 1769249367.0 2243378503.0 3654912402.0 3067634031.0 2622402920.0 552187620.0 1769249367.0 2243378503.0 3654912402.0 3067634031.0 2622402920.0 552187620.0
Wiener process for particle 48 1 F T F -2.7252206440941057E-01 942135427.0 1299988348.0 828392365.0 1080391966.0 1132203828.0 478472072.0 2210461626.0 810156371.0 1171187114.0 2260289774.0 3470472214.0 2062524891.0 2210461626.0 810156371.0 1171187114.0 2260289774.0 3470472214.0 2062524891.0
Wiener process for particle 49 1 F T F 8.9554171871517707E-02 3716178450.0 937523887.0 3821226827.0 2293855437.0 2927984571.0 111446068.0 2967787448.0 410732989.0 1241813518.0 1154065742.0 1680293965.0 1718768485.0 2967787448.0 410732989.0 1241813518.0 1154065742.0 1680293965.0 1718768485.0
Wiener process for particle 50 1 F T F 1.3759036157240734E+00 1509922842.0 4246084594.0 1379544220.0 3131938316.0 1392813189.0 2600839413.0 2667041740.0 4238911572.0 3694573673.0 3166543307.0 2525238380.0 2009058941.0 2667041740.0 4238911572.0 3694573673.0 3166543307.0 2525238380.0 2009058941.0
Wiener process for particle 51 1 F T F 1.2278554184912807E+00 1570260567.0 1784225949.0 126060402.0 2271579452.0 2458900479.0 1121393002.0 1609088888.0 302146514.0 1337822968.0 32443790.0 663198624.0 108142314.0 1609088888.0 302146514.0 1337822968.0 32443790.0 663198624.0 108142314.0
Wiener process for particle 52 1 F T F 2.4950519736316609E-01 413590592.0 2244681175.0 3868085159.0 1485971323.0 4260183145.0 2614715725.0 3500933258.0 1350819015.0 2732370233.0 555530171.0 4066946918.0 915552600.0 3500933258.0 1350819015.0 2732370233.0 555530171.0 4066946918.0 915552600.0
Wiener process for particle 53 1 F T F -7.7540982908749179E-01 2761224208.0 2365039133.0 2478058625.0 2719070321.0 1148694833.0 2081969862.0 193582114.0 3536931462.0 1061163334.0 2771375939.0 1968090767.0 2893840988.0 193582114.0 3536931462.0 1061163334.0 2771375939.0 1968090767.0 2893840988.0
Wiener process for particle 54 1 F T F -1.1485707022859633E+00 3271553645.0 1659450780.0 829589647.0 1028064795.0 39401398.0 2406592309.0 2904978947.0 1723463734.0 2986735812.0 3454199587.0 735074847.0 2431656074.0 2904978947.0 1723463734.0 2986735812.0 3454199587.0 735074847.0 2431656074.0
Wiener process for particle 55 1 F T F -2.0834009446529316E+00 2542516832.0 2163135162.0 4261126625.0 2878994157.0 702657372.0 1590886855.0 2966808121.0 3354520627.0 346101755.0 1263362009.0 4029540813.0 3080467228.0 2966808121.0 3354520627.0 346101755.0 1263362009.0 4029540813.0 3080467228.0
Wiener process for particle 56 1 F T F 1.7794362968427890E+00 1382956591.0 2993820008.0 641146592.0 1090183344.0 176327479.0 4170313236.0 569973296.0 3971015859.0 3727859896.0 2211808163.0 3074531219.0 1990606083.0 569973296.0 3971015859.0 3727859896.0 2211808163.0 3074531219.0 1990606083.0
Wiener process for particle 57 1 F T F 4.6146835788797519E-01 635078244.0 2274124083.0 3860147277.0 3908576297.0 3883830090.0 1384023562.0 3683590777.0 3859373512.0 297644217.0 3451581853.0 333484586.0 2062123863.0 3683590777.0 3859373512.0 297644217.0 3451581853.0 333484586.0 2062123863.0
Wiener process for particle 58 1 F T F -2.2457534604905267E+00 3049315285.0 2783790733.0 1892977161.0 2552151706.0 1166389746.0 189593260.0 645531386.0 2789451056.0 574522196.0 570030963.0 3542619707.0 497013447.0 645531386.0 2789451056.0 574522196.0 570030963.0 3542619707.0 497013447.0
Wiener process for particle 59 1 F T F -1.3295999065301882E+00 3965800027.0 3302413979.0 937444190.0 1921285151.0 1995739943.0 1038399215.0 451656962.0 311003181.0 1307291076.0 1120714888.0 2424794474.0 2826415669.0 451656962.0 311003181.0 1307291076.0 1120714888.0 2424794474.0 2826415669.0
Wiener process for particle 60 1 F T F -8.7549456151542318E-02 3807235014.0 2243263056.0 505023853.0 918052807.0 1486396910.0 3420456032.0 2009828795.0 776964895.0 69098504.0 438661728.0 1172795657.0 2573364290.0 2009828795.0 776964895.0 69098504.0 438661728.0 1172795657.0 2573364290.0
Wiener process for particle 61 1 F T F -3.5729115636088782E-01 3484327229.0 3515072608.0 3494122890.0 2788539266.0 3447417902.0 1200017858.0 3822648601.0 92348107.0 1997763206.0 864318631.0 1483077461.0 2056555948.0 3822648601.0 92348107.0 1997763206.0 864318631.0 1483077461.0 2056555948.0
Wiener process for particle 62 1 F T F -1.0309388211392172E+00 3237680038.0 2128282712.0 3704390834.0 1807514065.0 173436598.0 2117367882.0 614997537.0 1819073424.0 3953698181.0 2415633525.0 3985143399.0 3104087993.0 614997537.0 1819073424.0 3953698181.0 2415633525.0 3985143399.0 3104087993.0
Wiener process for particle 63 1 F T F 1.4267648726150870E+00 929830297.0 1829407560.0 30760984.0 835554896.0 2689194457.0 2766404008.0 2696197046.0 3302881960.0 2217482014.0 1184639571.0 3815202881.0 4248496996.0 2696197046.0 3302881960.0 2217482014.0 1184639571.0 3815202881.0 4248496996.0
Wiener process for particle 64 1 F T F -8.5530515000730500E-01 156954510.0 3798092842.0 1063089874.0 1858200109.0 3430235600.0 1062222773.0 1584359841.0 1714547934.0 658805885.0 1071907079.0 77455845.0 741641926.0 1584359841.0 1714547934.0 658805885.0 1071907079.0 77455845.0 741641926.0
Wiener process for particle 65 1 F T F 5.3254708649947258E-01 2670772580.0 1775764642.0 3882838676.0 1663442273.0 2066013282.0 1803317513.0 726227831.0 1962661793.0 1950625786.0 220278686.0 3627366715.0 676701225.0 726227831.0 1962661793.0 1950625786.0 220278686.0 3627366715.0 676701225.0
Wiener process for particle 66 1 F T F -1.3707165462144499E+00 457464012.0 2405412194.0 2951556476.0 3638982709.0 918101806.0 3002009524.0 3081323669.0 1003094393.0 1114003595.0 1690627300.0 2807530893.0 2353295582.0 3081323669.0 1003094393.0 1114003595.0 1690627300.0 2807530893.0 2353295582.0
Wiener process for particle 67 1 F T F -1.9755518833504633E+00 1199780709.0 2532371650.0 2527878519.0 3227006716.0 1191181812.0 312553152.0 1278488151.0 1266495484.0 3202490585.0 2486648715.0 4020242286.0 2994635210.0 1278488151.0 1266495484.0 3202490585.0 2486648715.0 4020242286.0 2994635210.0
Wiener process for particle 68 1 F T F -1.5386490199548966E+00 3565564845.0 2933219142.0 928207515.0 1504616224.0 1190467963.0 954095944.0 3358935183.0 2896679130.0 3652789305.0 2121100418.0 2518069033.0 74804712.0 3358935183.0 2896679130.0 3652789305.0 2121100418.0 2518069033.0 74804712.0
Wiener process for particle 69 1 F T F -2.9052900790659808E-01 155406565.0 766021508.0 622340423.0 3525848589.0 3003925001.0 2419736285.0 3004552957.0 4101045759.0 3476022864.0 625190952.0 2978528018.0 1763203065.0 3004552957.0 4101045759.0 3476022864.0 625190952.0 2978528018.0 1763203065.0
Wiener process for particle 70 1 F T F -5.5720651172222635E-01 3032188551.0 642781525.0 2143568027.0 301306956.0 3881977439.0 1037084348.0 2711120391.0 3589321238.0 2335170050.0 314232633.0 3353097964.0 3212495829.0 2711120391.0 3589321238.0 2335170050.0 314232633.0 3353097964.0 3212495829.0
Wiener process for particle 71 1 F T F 8.2906927454551124E-02 102532218.0 3319038826.0 3699539816.0 1517435066.0 1084301166.0 1954826798.0 2433258176.0 1015285281.0 3277070295.0 3443190575.0 3319427451.0 3017512543.0 2433258176.0 1015285281.0 3277070295.0 3443190575.0 3319427451.0 3017512543.0
Wiener process for particle 72 1 F T F -7.1575218746663849E-01 2473277158.0 4220274332.0 2559745078.0 729936149.0 2346193494.0 298441851.0 2247781055.0 157945803.0 4209878950.0 4182041919.0 2641785691.0 1750935814.0 2247781055.0 157945803.0 4209878950.0 4182041919.0 2641785691.0 1750935814.0
Wiener process for particle 73 1 F T F -5.4504783769062359E-01 3528040906.0 4204849896.0 2673183929.0 1672645777.0 2868866977.0 1596326737.0 1888961467.0 332744843.0 3073301220.0 1897207140.0 3305357686.0 3929942186.0 1888961467.0 332744843.0 3073301220.0 1897207140.0 3305357686.0 3929942186.0
Wiener process for particle 74 1 F T F -2.5025753655192742E-02 3783917246.0 3323636141.0 4216679330.0 1126248530.0 1202495217.0 2577349630.0 912637435.0 285724940.0 1033477854.0 3545337875.0 1414270840.0 902660726.0 912637435.0 285724940.0 1033477854.0 3545337875.0 1414270840.0 902660726.0
Wiener process for particle 75 1 F T F 7.2460584791790039E-01 4184375459.0 2756777981.0 2842385043.0 4199804003.0 3463844043.0 416769023.0 3898973754.0 3954080213.0 2064709520.0 2188651691.0 3520036946.0 140360635.0 3898973754.0 3954080213.0 2064709520.0 2188651691.0 3520036946.0 140360635.0
Wiener process for particle 76 1 F T F -1.1968979703119278E+00 1104048677.0 2795803120.0 568456284.0 2055612986.0 1073511725.0 2437367779.0 2950741129.0 1182230614.0 2266494632.0 3264569753.0 3860079112.0 2914919604.0 2950741129.0 1182230614.0 2266494632.0 3264569753.0 3860079112.0 2914919604.0
Wiener process for particle 77 1 F T F -2.2427918311334887E+00 2571382457.0 3974140759.0 4282425155.0 1409782877.0 2434625921.0 1736729584.0 4162503083.0 2325318328.0 3427021647.0 1263687958.0 1839993484.0 1534031616.0 4162503083.0 2325318328.0 3427021647.0 1263687958.0 1839993484.0 1534031616.0
Wiener process for particle 78 1 F T F -5.8906023496924886E-01 1461414038.0 3149700403.0 3246063853.0 2018446121.0 2894758302.0 3333623134.0 1808932148.0 3615971401.0 3133645910.0 2196338343.0 2444875938.0 2765698937.0 1808932148.0 3615971401.0 3133645910.0 2196338343.0 2444875938.0 2765698937.0
Wiener process for particle 79 1 F T F 1.2588453245955309E+00 199467996.0 3133227140.0 3547037346.0 3652809766.0 3960679702.0 3475372555.0 3710386242.0 4229556170.0 1633585278.0 2075674800.0 446750720.0 2672557070.0 3710386242.0 4229556170.0 1633585278.0 2075674800.0 446750720.0 2672557070.0
Wiener process for particle 80 1 F T F -1.1657170975514830E+00 85508688.0 332070943.0 2286816031.0 410723402.0 3906180972.0 2348026010.0 3141091137.0 2129497813.0 4081979860.0 2777173342.0 1684720958.0 3321930217.0 3141091137.0 2129497813.0 4081979860.0 2777173342.0 1684720958.0 3321930217.0
Wiener process for particle 81 1 F T F -5.8413834863383907E-01 3915300295.0 472536143.0 1273298132.0 921875159.0 3783758456.0 3041808380.0 2524073470.0 533156722.0 1759419091.0 2322444738.0 3167485252.0 2122871566.0 2524073470.0 533156722.0 1759419091.0 2322444738.0 3167485252.0 2122871566.0
Wiener process for particle 82 1 F T F 4.1533153417040458E-01 124441765.0 1321722441.0 3597613392.0 297509493.0 1413669040.0 3406550185.0 4179545601.0 111666744.0 280945412.0 98594149.0 3356379368.0 1505387065.0 4179545601.0 111666744.0 280945412.0 98594149.0 3356379368.0 1505387065.0
Wiener process for particle 83 1 F T F 3.3716437882045047E-01 2769034196.0 3027910932.0 18652037.0 3641046311.0 3505586749.0 189281370.0 1579182737.0 1786736998.0 3896304776.0 1592201850.0 2122223467.0 4181044934.0 1579182737.0 1786736998.0 3896304776.0 1592201850.0 2122223467.0 4181044934.0
Wiener process for particle 84 1 F T F -3.0248176461330689E-01 3946894015.0 1904587558.0 3266116205.0 3851786408.0 562125545.0 1877306528.0 1218716144.0 1525435115.0 176811070.0 138176836.0 3105101257.0 3621592285.0 1218716144.0 1525435115.0 176811070.0 138176836.0 3105101257.0 3621592285.0
Wiener process for particle 85 1 F T F 5.2571286156489838E-01 4172736849.0 723359357.0 4026584151.0 62380894.0 2474869523.0 3603630072.0 2244580844.0 1308523312.0 1026263249.0 3983059527.0 2245951100.0 301614207.0 2244580844.0 1308523312.0 1026263249.0 3983059527.0 2245951100.0 301614207.0
Wiener process for particle 86 1 F T F 5.4290611526931853E-01 1312135112.0 2859323131.0 3111460740.0 3790723720.0 3150999087.0 2397153327.0 3056185940.0 4086076607.0 3417759583.0 726361519.0 889425601.0 3202417127.0 3056185940.0 4086076607.0 3417759583.0 726361519.0 889425601.0 3202417127.0
Wiener process for particle 87 1 F T F 9.1165306342648644E-01 3306253014.0 1656121563.0 880497114.0 3633880592.0 2393301790.0 100717818.0 3995982630.0 2268962821.0 3605096029.0 3406988409.0 3981591661.0 1593774505.0 3995982630.0 2268962821.0 3605096029.0 3406988409.0 3981591661.0 1593774505.0
Wiener process for particle 88 1 F T F 2.0214326487370951E-01 819203293.0 1991581843.0 331824635.0 4072855563.0 3734847364.0 2974665740.0 1136776820.0 3186404616.0 2274764260.0 2528210696.0 1081931955.0 1180607492.0 1136776820.0 3186404616.0 2274764260.0 2528210696.0 1081931955.0 1180607492.0
Wiener process for particle 89 1 F T F 4.4979385503863445E-01 3036107130.0 3602306761.0 1505388475.0 2609848123.0 1057217462.0 4079509653.0 202797782.0 795434557.0 808253517.0 3184787195.0 969725730.0 3029593744.0 202797782.0 795434557.0 808253517.0 3184787195.0 969725730.0 3029593744.0
Wiener process for particle 90 1 F T F -1.5363234838411826E+00 3803593046.0 2383265767.0 3699710396.0 2133713725.0 699284843.0 2161436184.0 1946099222.0 1311775536.0 3887945718.0 611155094.0 3111364369.0 1583265004.0 1946099222.0 1311775536.0 3887945718.0 611155094.0 3111364369.0 1583265004.0
Wiener process for particle 91 1 F T F -1.9287144951623664E-01 104150485.0 2758287509.0 1769133685.0 2511090941.0 669033920.0 948360064.0 1972364864.0 2223124111.0 2008763048.0 3892837113.0 1828848296.0 3260066119.0 1972364864.0 2223124111.0 2008763048.0 3892837113.0 1828848296.0 3260066119.0
Wiener process for particle 92 1 F T F -1.3552313488034498E+00 3831871619.0 3960911935.0 3131211146.0 196591304.0 2618545874.0 3801797505.0 1677432352.0 3612848216.0 472576335.0 1071499807.0 3984451018.0 709286334.0 1677432352.0 3612848216.0 472576335.0 1071499807.0 3984451018.0 709286334.0
Wiener process for particle 93 1 F T F 1.7124348236337494E+00 2368056853.0 503115171.0 2338424362.0 2421182305.0 1625126214.0 714787653.0 337018630.0 3241203212.0 2082485468.0 2120695557.0 3425594104.0 1207820108.0 337018630.0 3241203212.0 2082485468.0 2120695557.0 3425594104.0 1207820108.0
Wiener process for particle 94 1 F T F 6.9338730743319321E-01 2682566477.0 485917797.0 3066319551.0 29250388.0 1506513850.0 4247209273.0 2007009720.0 4031269275.0 241537427.0 2670557102.0 3734023576.0 729237931.0 2007009720.0 4031269275.0 241537427.0 2670557102.0 3734023576.0 729237931.0
Wiener process for particle 95 1 F T F 3.0127490728049133E-01 929138061.0 3365032626.0 3368087416.0 3453414090.0 699752237.0 3138145866.0 1437126607.0 1424591597.0 653716547.0 680621567.0 1670374379.0 1382157741.0 1437126607.0 1424591597.0 653716547.0 680621567.0 1670374379.0 1382157741.0
Wiener process for particle 96 1 F T F -1.1587376462964123E+00 545270212.0 1126173969.0 681436603.0 1303996647.0 312770552.0 3632990867.0 2122991285.0 1450016311.0 1366081549.0 4159089824.0 999437985.0 181220818.0 2122991285.0 1450016311.0 1366081549.0 4159089824.0 999437985.0 181220818.0
Wiener process for particle 97 1 F T F 2.6608275603116871E-01 2613273015.0 3007177440.0 2289558541.0 3418925856.0 4281556890.0 422610210.0 3355040203.0 918743900.0 2376563563.0 1289997520.0 3204659968.0 4079184885.0 3355040203.0 918743900.0 2376563563.0 1289997520.0 3204659968.0 4079184885.0
Wiener process for particle 98 1 F T F -8.3459903645645273E-01 205878563.0 232265615.0 67033127.0 2699205050.0 4170892982.0 3716641962.0 2145344930.0 3396341898.0 1296166249.0 3793386706.0 750882827.0 837144650.0 2145344930.0 3396341898.0 1296166249.0 3793386706.0 750882827.0 837144650.0
Wiener process for particle 99 1 F T F -1.2767420818277511E+00 1125814928.0 2210641120.0 3679196619.0 1035754780.0 389551387.0 1119455996.0 4020158489.0 956738027.0 1683295362.0 911098074.0 1486059170.0 3249946867.0 4020158489.0 956738027.0 1683295362.0 911098074.0 1486059170.0 3249946867.0
Wiener process for particle 100 1 F T F -1.0068192493889022E-01 631444958.0 827503088.0 2598986537.0 2035122744.0 3002749570.0 2933773019.0 700348412.0 1214690233.0 2657802135.0 2354922604.0 1258417548.0 2932813997.0 700348412.0 1214690233.0 2657802135.0 2354922604.0 1258417548.0 2932813997.0
Wiener process for particle 101 1 F T F -1.1762270667503063E+00 2978918822.0 83811249.0 3934046662.0 425499842.0 3545406585.0 606750429.0 4251640336.0 1106835691.0 2758114028.0 365222407.0 2419010337.0 4200552653.0 4251640336.0 1106835691.0 2758114028.0 365222407.0 2419010337.0 4200552653.0
Wiener process for particle 102 1 F T F -7.1355162770378677E-01 1656445056.0 2524987904.0 2638151339.0 386934670.0 2183298238.0 2035309945.0 3627492676.0 2233275500.0 2619739791.0 3775763011.0 1626056202.0 2520094236.0 3627492676.0 2233275500.0 2619739791.0 3775763011.0 1626056202.0 2520094236.0
Wiener process for particle 103 1 F T F -1.6585706647176695E+00 2226941357.0 112888340.0 540124615.0 3926130184.0 2726015708.0 3472228857.0 2182669320.0 3385890625.0 3665797567.0 4231471703.0 3643646033.0 7276979.0 2182669320.0 3385890625.0 3665797567.0 4231471703.0 3643646033.0 7276979.0
Wiener process for particle 104 1 F T F -1.7599555443714243E+00 1930502960.0 49251513.0 2522325690.0 647244621.0 3147445866.0 3915176504.0 394367095.0 3292550651.0 1895927603.0 2036195332.0 1438661974.0 3589650299.0 394367095.0 3292550651.0 1895927603.0 2036195332.0 1438661974.0 3589650299.0
Wiener process for particle 105 1 F T F -4.1098059819217414E-01 1787973823.0 3680699535.0 1258293002.0 3368429568.0 3287975343.0 3935065512.0 1214694619.0 3319870864.0 2571030501.0 3933885426.0 3772558251.0 3013617930.0 1214694619.0 3319870864.0 2571030501.0 3933885426.0 3772558251.0 3013617930.0
Wiener process for particle 106 1 F T F 1.6423067310571029E+00 3789365438.0 472061470.0 2365682379.0 1718534632.0 1992569901.0 589739094.0 4137809551.0 2801880469.0 3150307596.0 1421622206.0 4258690790.0 2505347335.0 4137809551.0 2801880469.0 3150307596.0 1421622206.0 4258690790.0 2505347335.0
Wiener process for particle 107 1 F T F -5.1189309829115204E-01 3680842607.0 586228365.0 1033044937.0 1155101629.0 3916166274.0 3828198862.0 3559058145.0 1772610376.0 2709600696.0 2568554959.0 1935030885.0 2759706194.0 3559058145.0 1772610376.0 2709600696.0 2568554959.0 1935030885.0 2759706194.0
Wiener process for particle 108 1 F T F -1.1474737731637036E-03 3856524693.0 1108728541.0 1893731684.0 2699777271.0 3260135422.0 1696279466.0 3089587443.0 1388003515.0 1172104363.0 2830912506.0 2925108757.0 655671571.0 3089587443.0 1388003515.0 1172104363.0 2830912506.0 2925108757.0 655671571.0
Wiener process for particle 109 1 F T F -3.9730733164628368E-01 3484768626.0 1201146458.0 3456254136.0 575830511.0 303653190.0 1115776488.0 1016506693.0 2445260036.0 2566809822.0 1079729487.0 2767544057.0 805507590.0 1016506693.0 2445260036.0 2566809822.0 1079729487.0 2767544057.0 805507590.0
Wiener process for particle 110 1 F T F -2.8064817050755492E-01 2488954873.0 869152638.0 3543309031.0 4119987947.0 827244450.0 3788258476.0 779948107.0 3518807720.0 817336006.0 3411196061.0 800329844.0 2500763395.0 779948107.0 3518807720.0 817336006.0 3411196061.0 800329844.0 2500763395.0
Wiener process for particle 111 1 F T F -3.3784484136431148E-01 4213759835.0 3801106062.0 4247311354.0 798974252.0 2540347707.0 4256011055.0 1242180700.0 904781018.0 629881751.0 899010550.0 2770418642.0 2965318592.0 1242180700.0 904781018.0 629881751.0 899010550.0 2770418642.0 2965318592.0
Wiener process for particle 112 1 F T F -2.1863166604891418E-01 519536256.0 2856558968.0 3176063296.0 3308204662.0 1951041844.0 76829472.0 4107140350.0 3652805132.0 3989135958.0 3648385436.0 1813141855.0 2920614410.0 4107140350.0 3652805132.0 3989135958.0 3648385436.0 1813141855.0 2920614410.0
Wiener process for particle 113 1 F T F 1.8778872165489777E-02 1198553702.0 46982158.0 2521116207.0 4082277486.0 2147277067.0 3570499177.0 1099677484.0 3959985210.0 890753042.0 2265197121.0 1511007810.0 2030945727.0 1099677484.0 3959985210.0 890753042.0 2265197121.0 1511007810.0 2030945727.0
Wiener process for particle 114 1 F T F 7.5796830980758700E-01 955821316.0 2223904765.0 4200787378.0 2455815876.0 2556084093.0 1229811709.0 3393156095.0 4150320916.0 1569715703.0 338728584.0 396145648.0 2321627300.0 3393156095.0 4150320916.0 1569715703.0 338728584.0 396145648.0 2321627300.0
Wiener process for particle 115 1 F T F 2.1142336986156465E-01 3052713366.0 2707442381.0 3603418936.0 2771143543.0 3764934465.0 2633395032.0 708371108.0 2378126658.0 4050378018.0 3594016193.0 3773359240.0 662918292.0 708371108.0 2378126658.0 4050378018.0 3594016193.0 3773359240.0 662918292.0
Wiener process for particle 116 1 F T F -6.1505313414718010E-01 1132357991.0 1340045663.0 4291791777.0 1696724142.0 886611770.0 1796901099.0 469360558.0 2096186134.0 3588306649.0 3216361204.0 3554165009.0 1049918076.0 469360558.0 2096186134.0 3588306649.0 3216361204.0 3554165009.0 1049918076.0
Wiener process for particle 117 1 F T F -1.2653489814550398E+00 1742936245.0 2158784521.0 190902826.0 2892115170.0 1054689223.0 3287723499.0 1591885430.0 3756155716.0 2258470128.0 2877135607.0 308707798.0 2435127306.0 1591885430.0 3756155716.0 2258470128.0 2877135607.0 308707798.0 2435127306.0
Wiener process for particle 118 1 F T F 1.9305216627458659E+00 1372766950.0 1299765817.0 1798161232.0 3544878848.0 2638663995.0 1754884189.0 2675300100.0 1693700354.0 3122510777.0 1524624349.0 2406796447.0 2635368459.0 2675300100.0 1693700354.0 3122510777.0 1524624349.0 2406796447.0 2635368459.0
Wiener process for particle 119 1 F T F -1.1360480287339312E+00 1891884186.0 615991144.0 3834159485.0 643925024.0 4081457130.0 3659380922.0 2206962636.0 2261280749.0 919611454.0 2702237443.0 3959183302.0 2336885890.0 2206962636.0 2261280749.0 919611454.0 2702237443.0 3959183302.0 2336885890.0
Wiener process for particle 120 1 F T F 1.3582156824381389E-01 3436902799.0 2845572390.0 3018769568.0 2442480297.0 543888358.0 2991053215.0 615356012.0 2633065659.0 4262847626.0 3336623339.0 1152986568.0 288053453.0 615356012.0 2633065659.0 4262847626.0 3336623339.0 1152986568.0 288053453.0
Wiener process for particle 121 1 F T F 4.1980210313957145E-01 1641867379.0 1028953474.0 2616827687.0 3659087863.0 2394261837.0 1193237277.0 627386388.0 134288414.0 3583523073.0 3219344775.0 1641698932.0 1924195327.0 627386388.0 134288414.0 3583523073.0 3219344775.0 1641698932.0 1924195327.0
Wiener process for particle 122 1 F T F -1.6818777933911842E+00 2568633725.0 1738568223.0 1749417656.0 2098772128.0 261709534.0 268496786.0 1371714546.0 546457055.0 2210255315.0 701341692.0 128838563.0 3087637560.0 1371714546.0 546457055.0 2210255315.0 701341692.0 128838563.0 3087637560.0
Wiener process for particle 123 1 F T F -2.9337809305028838E-02 841349055.0 2810254496.0 2813076362.0 1456357202.0 671221381.0 2958225440.0 3149532192.0 3581986456.0 3904722747.0 25198830.0 2856074410.0 321770274.0 3149532192.0 3581986456.0 3904722747.0 25198830.0 2856074410.0 321770274.0
Wiener process for particle 124 1 F T F 3.1081318766190774E-01 2764430655.0 3532652907.0 607503854.0 1902234932.0 1294025698.0 712088754.0 541069526.0 891171920.0 2508804990.0 1402126153.0 3804486605.0 3049874423.0 541069526.0 891171920.0 2508804990.0 1402126153.0 3804486605.0 3049874423.0
Wiener process for particle 125 1 F T F 2.4730522660689963E-01 3888044081.0 2640037516.0 2675301955.0 1627424994.0 4220929531.0 985147984.0 879907147.0 1586569619.0 3121078790.0 3930638953.0 3840575809.0 2754440578.0 879907147.0 1586569619.0 3121078790.0 3930638953.0 3840575809.0 2754440578.0
Wiener process for particle 126 1 F T F 3.4827158931453822E-01 1949956185.0 1801002039.0 2446599631.0 3631771375.0 2271310587.0 3913061697.0 1841988888.0 1211113967.0 2598991704.0 260094651.0 1714680507.0 2261671600.0 1841988888.0 1211113967.0 2598991704.0 260094651.0 1714680507.0 2261671600.0
Wiener process for particle 127 1 F T F -1.6446987587523583E+00 1653659095.0 762409691.0 1905421657.0 2985094725.0 3838394535.0 3725920664.0 3925417465.0 3236785574.0 2032531379.0 3086324155.0 735972187.0 3909754423.0 3925417465.0 3236785574.0 2032531379.0 3086324155.0 735972187.0 3909754423.0
Wiener process for particle 128 1 F T F -5.7947149348776428E-01 3035444151.0 4180385162.0 1007216513.0 1402687722.0 2402753854.0 3026475356.0 1017385619.0 1143113395.0 3866055690.0 3738182723.0 3456843205.0 1605678469.0 1017385619.0 1143113395.0 3866055690.0 3738182723.0 3456843205.0 1605678469.0
Wiener process for particle 129 1 F T F 4.2331043400135902E-02 2169570127.0 540789270.0 3990784857.0 2406835494.0 2660589655.0 2581697936.0 546457566.0 874492071.0 380178815.0 2145604372.0 711387940.0 3112098037.0 546457566.0 874492071.0 380178815.0 2145604372.0 711387940.0 3112098037.0
Wiener process for particle 130 1 F T F 8.5924776391626856E-01 3317822190.0 948715795.0 1816406539.0 472765808.0 1729138497.0 145800387.0 1522176126.0 3281673527.0 824270598.0 3443314181.0 3565931623.0 309504983.0 1522176126.0 3281673527.0 824270598.0 3443314181.0 3565931623.0 309504983.0
Wiener process for particle 131 1 F T F -1.1173561305278266E+00 2660931925.0 2385454913.0 1667148647.0 3377709469.0 1026087488.0 2596746512.0 1277263236.0 2359497426.0 4294399406.0 3474413759.0 1508167830.0 3533480074.0 1277263236.0 2359497426.0 4294399406.0 3474413759.0 1508167830.0 3533480074.0
Wiener process for particle 132 1 F T F -1.5555793614649269E+00 2518828782.0 2537411684.0 266099786.0 2401336555.0 1469829401.0 2556606901.0 2450051394.0 746296289.0 1347591983.0 1779693762.0 4260483579.0 3507120388.0 2450051394.0 746296289.0 1347591983.0 1779693762.0 4260483579.0 3507120388.0
Wiener process for particle 133 1 F T F 1.5522469511966751E-02 1591997469.0 4087013481.0 646662679.0 1778827390.0 1872419913.0 2543897447.0 308060176.0 159291403.0 2562796183.0 2383662595.0 3577967344.0 1885718101.0 308060176.0 159291403.0 2562796183.0 2383662595.0 3577967344.0 1885718101.0
Wiener process for particle 134 1 F T F 2.4436045041840296E-01 3277585046.0 950209349.0 2541354477.0 1251528472.0 2581822190.0 1783286747.0 2158664032.0 186817903.0 1776857067.0 4178021951.0 716634913.0 679682974.0 2158664032.0 186817903.0 1776857067.0 4178021951.0 716634913.0 679682974.0
Wiener process for particle 135 1 F T F -5.2863902564976972E-01 4664769.0 3915687860.0 684414822.0 2016150106.0 2576982049.0 266539917.0 307501208.0 1166852306.0 1396419604.0 3528163545.0 1121652594.0 3579819477.0 307501208.0 1166852306.0 1396419604.0 3528163545.0 1121652594.0 3579819477.0
Wiener process for particle 136 1 F T F 1.8029842900206865E+00 816106046.0 4227430608.0 3010139891.0 1081499718.0 1287056759.0 3047434180.0 1760077852.0 1471447944.0 2382380473.0 630182378.0 218525868.0 3852844152.0 1760077852.0 1471447944.0 2382380473.0 630182378.0 218525868.0 3852844152.0
Wiener process for particle 137 1 F T F -7.6889557698329059E-02 827201548.0 3671950613.0 1864182069.0 2574711932.0 2368064557.0 3947299963.0 1560951216.0 2314910160.0 2104669346.0 1283999685.0 655558023.0 2953009653.0 1560951216.0 2314910160.0 2104669346.0 1283999685.0 655558023.0 2953009653.0
Wiener process for particle 138 1 F T F 1.6526292376930038E+00 1517707778.0 4275734259.0 1800328338.0 827402173.0 1618183261.0 2842190220.0 3988010789.0 344609650.0 3356062431.0 566514491.0 3347106535.0 631145247.0 3988010789.0 344609650.0 3356062431.0 566514491.0 3347106535.0 631145247.0
Wiener process for particle 139 1 F T F -1.0540558244686338E+00 732905347.0 3424237847.0 420229181.0 1066860534.0 2164745614.0 1015587908.0 259869676.0 3954393206.0 2631824449.0 3881290686.0 1592430131.0 2160258221.0 259869676.0 3954393206.0 2631824449.0 3881290686.0 1592430131.0 2160258221.0
Wiener process for particle 140 1 F T F 1.9971066043559527E+00 3355488281.0 3078439311.0 230413342.0 3766984173.0 396232283.0 1851245585.0 1506630107.0 1841065695.0 3294418064.0 1953767123.0 4094993220.0 2509921339.0 1506630107.0 1841065695.0 3294418064.0 1953767123.0 4094993220.0 2509921339.0
Wiener process for particle 141 1 F T F 4.1290541016985244E-01 3565163998.0 709858428.0 3069554987.0 2897758721.0 1908237849.0 1164387464.0 2866196060.0 564749596.0 1618009005.0 2496618340.0 2146793728.0 916090401.0 2866196060.0 564749596.0 1618009005.0 2496618340.0 2146793728.0 916090401.0
Wiener process for particle 142 1 F T F 6.9121452762050062E-01 1054156176.0 3887521218.0 887257981.0 1355118222.0 569091217.0 3521976710.0 178242412.0 3058297723.0 3771458506.0 2918043790.0 1993944902.0 3921122165.0 178242412.0 3058297723.0 3771458506.0 2918043790.0 1993944902.0 3921122165.0
Wiener process for particle 143 1 F T F 9.4140896884368408E-01 1900238464.0 3311268585.0 3193091411.0 4225623389.0 3752210756.0 2139987568.0 1979532581.0 3579395427.0 1112164460.0 4070107704.0 970480302.0 1720043630.0 1979532581.0 3579395427.0 1112164460.0 4070107704.0 970480302.0 1720043630.0
Wiener process for particle 144 1 F T F -5.0883922665976022E-01 534380033.0 147389268.0 548297293.0 3856682503.0 3728974871.0 1342983438.0 643532497.0 3598144974.0 125279843.0 3697954706.0 164739618.0 4096167465.0 643532497.0 3598144974.0 125279843.0 3697954706.0 164739618.0 4096167465.0
Wiener process for particle 145 1 F T F -1.2620214296494723E+00 191111230.0 2338410914.0 1048217709.0 4019395916.0 1572720201.0 270985153.0 204719871.0 3300432147.0 4128200353.0 1665581454.0 3807849547.0 2557839776.0 204719871.0 3300432147.0 4128200353.0 1665581454.0 3807849547.0 2557839776.0
Wiener process for particle 146 1 F T F -8.8532696315323581E-02 779337729.0 3700693045.0 150958414.0 4215153819.0 1643862118.0 829870381.0 3382958008.0 455895194.0 1421441430.0 4142661624.0 3846705959.0 2841845339.0 3382958008.0 455895194.0 1421441430.0 4142661624.0 3846705959.0 2841845339.0
Wiener process for particle 147 1 F T F -1.6167837619933358E+00 3735972073.0 3003664044.0 638836937.0 3080784472.0 1302681064.0 904973919.0 2236219392.0 2219288657.0 343733359.0 3378294891.0 3637984166.0 1669122774.0 2236219392.0 2219288657.0 343733359.0 3378294891.0 3637984166.0 1669122774.0
Wiener process for particle 148 1 F T F 5.5704725624167828E-01 3708694511.0 27595113.0 1093771039.0 1551019949.0 1872593164.0 2959865953.0 4147204767.0 1259446458.0 1969702168.0 502925887.0 1539647406.0 3140985209.0 4147204767.0 1259446458.0 1969702168.0 502925887.0 1539647406.0 3140985209.0
Wiener process for particle 149 1 F T F 4.7230857704658058E-01 3425981929.0 2994706294.0 2291266648.0 2432689276.0 77566350.0 879174913.0 3730331982.0 1956637255.0 4232576260.0 151235110.0 2584755683.0 1454157985.0 3730331982.0 1956637255.0 4232576260.0 151235110.0 2584755683.0 1454157985.0
Wiener process for particle 150 1 F T F -3.6191368965113879E-01 3082357929.0 3023804675.0 3291658107.0 2172236463.0 1411913019.0 2481363726.0 736967804.0 1478519017.0 221285451.0 2987940520.0 2799850668.0 3436204446.0 736967804.0 1478519017.0 221285451.0 2987940520.0 2799850668.0 3436204446.0
Wiener process for particle 151 1 F T F -8.8330243119705454E-01 1011587512.0 472959845.0 3977491921.0 183382673.0 3767995161.0 3319566709.0 2720772426.0 4255190718.0 866769584.0 2541123752.0 1869013861.0 3303800365.0 2720772426.0 4255190718.0 866769584.0 2541123752.0 1869013861.0 3303800365.0
Wiener process for particle 152 1 F T F 1.9337874476382997E+00 4155410227.0 49482804.0 1275907299.0 551039091.0 1466546778.0 2944878252.0 3917204887.0 2563619721.0 2482310559.0 416526067.0 2042052715.0 3396945021.0 3917204887.0 2563619721.0 2482310559.0 416526067.0 2042052715.0 3396945021.0
&END RNG_INIT
&CELL
A 1.7090749999999996E+01 0.0000000000000000E+00 0.0000000000000000E+00
B 0.0000000000000000E+00 1.7090749999999996E+01 0.0000000000000000E+00
C 0.0000000000000000E+00 0.0000000000000000E+00 1.7090749999999996E+01
PERIODIC XYZ
MULTIPLE_UNIT_CELL 1 1 1
SYMMETRY NONE
&END CELL
&COORD
Au 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
Au 0.0000000000000000E+00 2.9504299999999999E+00 0.0000000000000000E+00
Au 0.0000000000000000E+00 5.9008599999999998E+00 0.0000000000000000E+00
Au 8.8512900000000005E+00 0.0000000000000000E+00 0.0000000000000000E+00
Au 8.8512900000000005E+00 2.9504299999999999E+00 0.0000000000000000E+00
Au 8.8512900000000005E+00 5.9008599999999998E+00 0.0000000000000000E+00
Au 0.0000000000000000E+00 8.8512900000000005E+00 0.0000000000000000E+00
Au 0.0000000000000000E+00 1.1801720000000000E+01 0.0000000000000000E+00
Au 0.0000000000000000E+00 1.4752150000000000E+01 0.0000000000000000E+00
Au 8.8512900000000005E+00 8.8512900000000005E+00 0.0000000000000000E+00
Au 8.8512900000000005E+00 1.1801720000000000E+01 0.0000000000000000E+00
Au 8.8512900000000005E+00 1.4752150000000000E+01 0.0000000000000000E+00
Au 2.4586900000000012E+00 1.4752099999999999E+00 6.9542000000000004E-01
Au 2.4586900000000012E+00 4.4256500000000001E+00 6.9542000000000004E-01
Au 2.4586900000000012E+00 7.3760700000000003E+00 6.9542000000000004E-01
Au 1.1309979999999999E+01 1.4752099999999999E+00 6.9542000000000004E-01
Au 1.1309979999999999E+01 4.4256500000000001E+00 6.9542000000000004E-01
Au 1.1309979999999999E+01 7.3760700000000003E+00 6.9542000000000004E-01
Au 2.4586900000000012E+00 1.0326500000000003E+01 6.9542000000000004E-01
Au 2.4586900000000012E+00 1.3276940000000005E+01 6.9542000000000004E-01
Au 2.4586900000000012E+00 1.6227360000000001E+01 6.9542000000000004E-01
Au 1.1309979999999999E+01 1.0326500000000003E+01 6.9542000000000004E-01
Au 1.1309979999999999E+01 1.3276940000000005E+01 6.9542000000000004E-01
Au 1.1309979999999999E+01 1.6227360000000001E+01 6.9542000000000004E-01
Au 4.9173800000000023E+00 0.0000000000000000E+00 1.3908499999999999E+00
Au 4.9173800000000023E+00 2.9504299999999999E+00 1.3908499999999999E+00
Au 4.9173800000000023E+00 5.9008599999999998E+00 1.3908499999999999E+00
Au 1.3768670000000000E+01 0.0000000000000000E+00 1.3908499999999999E+00
Au 1.3768670000000000E+01 2.9504299999999999E+00 1.3908499999999999E+00
Au 1.3768670000000000E+01 5.9008599999999998E+00 1.3908499999999999E+00
Au 4.9173800000000023E+00 8.8512900000000005E+00 1.3908499999999999E+00
Au 4.9173800000000023E+00 1.1801720000000000E+01 1.3908499999999999E+00
Au 4.9173800000000023E+00 1.4752150000000000E+01 1.3908499999999999E+00
Au 1.3768670000000000E+01 8.8512900000000005E+00 1.3908499999999999E+00
Au 1.3768670000000000E+01 1.1801720000000000E+01 1.3908499999999999E+00
Au 1.3768670000000000E+01 1.4752150000000000E+01 1.3908499999999999E+00
Au 7.3760700000000003E+00 1.4752099999999999E+00 2.0862699999999998E+00
Au 7.3760700000000003E+00 4.4256500000000001E+00 2.0862699999999998E+00
Au 7.3760700000000003E+00 7.3760700000000003E+00 2.0862699999999998E+00
Au 1.6227360000000001E+01 1.4752099999999999E+00 2.0862699999999998E+00
Au 1.6227360000000001E+01 4.4256500000000001E+00 2.0862699999999998E+00
Au 1.6227360000000001E+01 7.3760700000000003E+00 2.0862699999999998E+00
Au 7.3760700000000003E+00 1.0326500000000003E+01 2.0862699999999998E+00
Au 7.3760700000000003E+00 1.3276940000000005E+01 2.0862699999999998E+00
Au 7.3760700000000003E+00 1.6227360000000001E+01 2.0862699999999998E+00
Au 1.6227360000000001E+01 1.0326500000000003E+01 2.0862699999999998E+00
Au 1.6227360000000001E+01 1.3276940000000005E+01 2.0862699999999998E+00
Au 1.6227360000000001E+01 1.6227360000000001E+01 2.0862699999999998E+00
Au 9.8348000000000002E-01 0.0000000000000000E+00 2.7816900000000002E+00
Au 9.8348000000000002E-01 2.9504299999999999E+00 2.7816900000000002E+00
Au 9.8348000000000002E-01 5.9008599999999998E+00 2.7816900000000002E+00
Au 9.8347700000000007E+00 0.0000000000000000E+00 2.7816900000000002E+00
Au 9.8347700000000007E+00 2.9504299999999999E+00 2.7816900000000002E+00
Au 9.8347700000000007E+00 5.9008599999999998E+00 2.7816900000000002E+00
Au 9.8348000000000002E-01 8.8512900000000005E+00 2.7816900000000002E+00
Au 9.8348000000000002E-01 1.1801720000000000E+01 2.7816900000000002E+00
Au 9.8348000000000002E-01 1.4752150000000000E+01 2.7816900000000002E+00
Au 9.8347700000000007E+00 8.8512900000000005E+00 2.7816900000000002E+00
Au 9.8347700000000007E+00 1.1801720000000000E+01 2.7816900000000002E+00
Au 9.8347700000000007E+00 1.4752150000000000E+01 2.7816900000000002E+00
Au 3.4421700000000013E+00 1.4752099999999999E+00 3.4771100000000001E+00
Au 3.4421700000000013E+00 4.4256500000000001E+00 3.4771100000000001E+00
Au 3.4421700000000013E+00 7.3760700000000003E+00 3.4771100000000001E+00
Au 1.2293460000000000E+01 1.4752099999999999E+00 3.4771100000000001E+00
Au 1.2293460000000000E+01 4.4256500000000001E+00 3.4771100000000001E+00
Au 1.2293460000000000E+01 7.3760700000000003E+00 3.4771100000000001E+00
Au 3.4421700000000013E+00 1.0326500000000003E+01 3.4771100000000001E+00
Au 3.4421700000000013E+00 1.3276940000000005E+01 3.4771100000000001E+00
Au 3.4421700000000013E+00 1.6227360000000001E+01 3.4771100000000001E+00
Au 1.2293460000000000E+01 1.0326500000000003E+01 3.4771100000000001E+00
Au 1.2293460000000000E+01 1.3276940000000005E+01 3.4771100000000001E+00
Au 1.2293460000000000E+01 1.6227360000000001E+01 3.4771100000000001E+00
Au 5.9783855430974375E+00 1.7989012441660890E-01 5.2795388549281705E+00
Au 8.6761153742934827E+00 1.8862100699348208E+00 5.2466315451098522E+00
Au 6.0116176677956998E+00 6.0352767646397361E+00 4.0388190667227413E+00
Au 1.5261654741951851E+01 -3.5649770967465305E-01 4.8537167892669393E+00
Au 1.5903422210739677E+01 2.4099940929496388E+00 4.7809850390318926E+00
Au 1.4687565291834591E+01 5.3280752870535828E+00 4.6602332594436255E+00
Au 5.9758865707171900E+00 8.9077353945426712E+00 4.4274819026171723E+00
Au 5.8210381654172281E+00 1.1448549935841639E+01 4.7532340903272807E+00
Au 5.9325901310243685E+00 1.4612415725884075E+01 4.0960370281496630E+00
Au 1.5853122283080037E+01 8.6683047005757938E+00 4.6125670675537354E+00
Au 1.4014348039810677E+01 1.4263808747776761E+01 5.3541157682881471E+00
Au 1.4370154696607777E+01 1.6300755611234592E+01 7.8110745697224448E+00
Au 1.1431055541299315E+01 3.1384921134103454E+00 5.8709576971393558E+00
Au 8.4271476595312844E+00 4.5611867831251516E+00 4.7654382150937167E+00
Au 8.1845724362959924E+00 7.3680038434284407E+00 4.8555041205589582E+00
Au 2.1145797495516348E+01 1.8018293984123130E+00 6.7519781668556078E+00
Au 1.8614633249159997E+01 2.6609679698088424E+00 6.2973035865541931E+00
Au 1.8484922864712559E+01 7.7262388016256178E+00 5.3947670050915120E+00
Au 8.3943242737654113E+00 1.0324271910564153E+01 4.6812528081897415E+00
Au 8.4167103924435427E+00 1.3280924920755375E+01 4.7310570850052862E+00
Au 8.8614356248754085E+00 1.6385611642994249E+01 5.8529648535234244E+00
Au 1.7573748532822798E+01 1.0915310025697606E+01 5.2698650699789846E+00
Au 1.4856984601845083E+01 1.1736384564497650E+01 4.0614841274092388E+00
Au 1.9301689133221014E+01 1.6946172721062531E+01 5.6805011973595985E+00
Au 6.7143784730855245E+00 -1.7469521265735197E+00 7.0106513748398767E+00
Au 6.0116768111143761E+00 2.9770725029452381E+00 4.6404240351832868E+00
Au 8.1702830424305795E+00 4.7701718688193813E+00 8.0003222731277841E+00
Au 1.1854087493559776E+01 8.8842758340607397E-02 6.3227876955734494E+00
Au 1.4011944693524567E+01 2.0537349895974755E+00 7.6929235578287543E+00
Au 1.0966567418288156E+01 5.8250298736067760E+00 5.6784901516321105E+00
Au 3.3657413417906561E+00 1.1341265191177165E+01 6.0311480497921801E+00
Au 5.6485073709532925E+00 1.0465180818641809E+01 9.5692424425880009E+00
Au 4.1563121139614765E+00 1.4299333281778829E+01 6.3220526251961662E+00
Au 1.0544827119670584E+01 9.1945051474150326E+00 6.3172948390386692E+00
Au 1.0096821097604884E+01 1.1843024831179571E+01 6.5194956379566147E+00
Au 1.0795920749057442E+01 1.4576720836243526E+01 5.6646321315658179E+00
Au 5.5194716328998013E+00 4.0279508097310339E+00 7.3237744109055978E+00
Au 2.1433415026961979E+00 4.4988118177572192E+00 8.0983391899867421E+00
Au 4.1583366687163261E+00 5.8243880039585756E+00 9.3255959516160214E+00
Au 1.6445038350395880E+01 7.4886386771917557E-01 7.0913696476290129E+00
Au 9.3419564628109786E+00 7.2201886596326048E+00 7.6772790509574920E+00
Au 1.3417137066104623E+01 9.4261947769533148E+00 6.1569357037746570E+00
Au 2.1607279009116920E+00 7.3536050833823063E+00 8.0193101368906134E+00
Au 3.3161364219569198E+00 1.3254693816261808E+01 8.6685269468609150E+00
Au 6.5784198244828334E+00 1.2461117500037192E+01 7.2321693632778778E+00
Au 1.4425108406927523E+01 9.1091431572522819E+00 8.7099288505236903E+00
Au 1.2652089303491222E+01 1.2181901343827205E+01 6.3162595857207569E+00
Au 1.1839394395985298E+01 1.8464781997537102E+01 9.5369775492891318E+00
Au 9.6764086948007453E+00 1.2044999240592458E+00 8.0567208345599219E+00
Au 6.9633898863470272E+00 1.5314579361509244E+00 7.5700408327049766E+00
Au 6.1459793211053864E+00 4.1059847363618722E+00 1.0234149881098261E+01
Au 1.8659431473057573E+01 -1.9183739919070066E+00 7.7921738883365270E+00
Au 1.6646421081098367E+01 3.9192624647387291E+00 7.9841191184252684E+00
Au 1.7373470628841474E+01 4.8542143840939573E+00 5.2293660170648240E+00
Au 6.6157311261989280E+00 7.6357266052226853E+00 9.7621969407063194E+00
Au 4.5648873413005697E+00 9.1415514610404216E+00 6.8115431005965270E+00
Au 7.7971488246264586E+00 1.0038472551968873E+01 7.1766419949110052E+00
Au 1.7316479188691751E+01 9.5835201904902654E+00 7.8340934519067345E+00
Au 1.5181505429127133E+01 1.1404717968782920E+01 7.2520541981985476E+00
Au 1.6129587908016347E+01 1.4462417897976271E+01 7.3236763709692667E+00
Au 1.7681804559099583E+00 1.4230703143471357E+00 8.9380339199724315E+00
Au 3.7631276153176709E+00 5.3126071121674059E+00 6.0307138277089614E+00
Au 2.6796377588159772E+00 1.0186904960253891E+01 8.6034421210458998E+00
Au 1.1197949967596244E+01 4.3556404336405574E+00 8.6687111205958782E+00
Au 1.3871555873217265E+01 4.7303915528557008E+00 7.4013994641682830E+00
Au 1.6090487573774606E+01 6.7180290273619239E+00 7.0485288328985520E+00
Au 1.2676195837975612E+00 1.3764644771033753E+01 5.2384394921170800E+00
Au 8.4347895613803248E-01 1.2321947095376709E+01 7.6759393351390610E+00
Au 4.7502894732328409E+00 1.5763234808065160E+01 8.6756241942749170E+00
Au 1.2477909862118542E+01 7.2506969677498319E+00 7.5928046197072474E+00
Au 6.1070535930562215E+00 6.6584289493684379E+00 6.8792790143561344E+00
Au 8.9117739219517507E+00 1.9800986241544276E+01 9.9940871015947099E+00
O 1.0936341754387623E+01 3.0310474212344358E+00 1.0361820642903687E+01
O 6.8652466927908335E+00 1.9229304686248742E+01 9.6868928319119529E+00
O 7.5186554811483779E+00 9.4935086096461951E+00 9.4197320220454603E+00
O 5.7588950021778693E+00 6.0706335467885868E+00 1.0923071985678595E+01
O 1.2357068493249196E+01 1.6450530573176220E+01 8.7041514441262411E+00
O 2.5763055550941920E+00 -5.4123448375725836E-01 9.3391170752444879E+00
O 9.6136620525910510E-01 3.2051636528133414E+00 9.3936867126539454E+00
O 3.9440155367290588E+00 1.1587101575966283E+01 9.7858751086114371E+00
&END COORD
&VELOCITY
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
1.1869746677480623E-04 5.0356370421953084E-05 -1.3314360247074336E-04
1.3793834342010379E-04 2.6502645895839510E-05 3.5803938801054151E-05
-1.1049083466965851E-04 -7.3581948949035900E-05 6.0708385624237772E-05
2.5867275240556124E-06 8.1343207757154766E-05 -4.9320775370243416E-05
-1.4367037831468962E-05 -1.0149508145328880E-06 -1.9202411178547503E-04
-1.2806969404577476E-04 1.3430782895319794E-05 -3.7674734273122833E-05
4.3005158825116157E-05 3.1186643515623336E-07 1.8600754766797539E-05
6.5501037359699978E-05 -2.2179840792580669E-05 2.3476357539561333E-05
-2.3108002947094865E-05 1.2919672723209780E-04 7.6062810731827312E-05
6.1422275367315642E-05 1.6249009506680982E-05 -4.0792632784363968E-05
2.9011226924631098E-05 1.1618942736665013E-04 -9.9423766407717373E-05
2.0802566625961462E-04 1.1376456671936810E-05 1.0305902650059588E-04
-2.5571709444358803E-05 -4.1862946944232147E-05 7.0533704228377988E-05
1.4519902423960510E-05 -1.7090321159641196E-05 1.0022160521285528E-04
1.3364014581623159E-04 3.5443562176940571E-05 1.1606426906274194E-04
-1.3705098539878083E-04 1.1513666452130090E-04 -3.4889348505226174E-05
-1.9784731535019578E-05 -3.2050788635423533E-05 -7.9559632637163700E-05
5.2762533869104375E-05 -5.8789151086494805E-05 1.0930525499804982E-05
1.7753220605941958E-04 9.2960018548110318E-05 -1.3986143411672322E-04
-1.4402712574794585E-04 -1.1905776842474737E-04 5.7883814067623093E-06
9.0556225429035429E-05 1.4584215874191011E-04 9.1347210295697202E-05
-1.2096444325037757E-04 -1.8341155541791604E-05 -8.6716896324720328E-06
4.9989350992654319E-05 1.0750125563789339E-04 1.8695168683244327E-05
-1.1614771039586869E-04 -1.4163524113504112E-04 1.8522895410804527E-05
-1.1981469601554475E-04 1.6463850654424987E-04 2.8971841292601868E-06
7.3536012570408143E-05 1.0031964515822234E-05 8.7066610567717272E-05
-4.1681371712887321E-05 2.5148472205502981E-05 5.2209331964371235E-05
-6.1154591347656936E-06 3.9307057645242497E-05 1.0273485910574070E-04
-1.0475841296033447E-04 3.3186817125263432E-05 6.0793726488713248E-05
8.0127014306008079E-05 1.0105563462803555E-04 4.8192911778025140E-05
7.0543497502508095E-05 -6.1486154203096920E-05 -9.3368044409017619E-05
7.7825422645938966E-05 -2.2896677828831000E-05 -4.8445729579247156E-05
2.0068039807509860E-05 8.1070322928447473E-05 1.4741394838621760E-05
-1.1593678550000630E-04 -2.2993395214864221E-05 -9.6580373670599617E-06
-2.6621291792751855E-05 2.8487745616225131E-05 8.1694473982855102E-05
-7.8914743650432883E-05 -1.4604095919213217E-05 1.2440965365413540E-04
5.9356316244736479E-05 -9.0427993278484182E-05 -4.0885731914473262E-05
5.6906494131430055E-05 -1.1494378417366905E-04 6.5300982903128234E-05
4.2723082150982263E-05 -1.2823002254233734E-04 -7.5692587879404844E-05
-2.5238516311150026E-06 1.5677828935080986E-04 -4.2762508295039734E-05
7.1444340154524003E-05 -1.5503791093169123E-04 1.1397126869568640E-04
9.3237170718893221E-05 -4.6080888491991825E-05 -1.9425339051418333E-04
-7.1414114694321333E-05 -1.6285611344847667E-04 -1.0521298038943085E-04
4.5234037068798580E-05 -1.0871092427976642E-04 -1.3142286455006139E-04
-7.8427831814556918E-05 -1.7915000885026147E-04 -1.5325272806234247E-05
-1.0390792055043095E-04 7.5279635786680866E-05 1.5271135385529932E-04
1.1400988441681229E-05 -4.5495133398126920E-05 3.7031773769874317E-06
-8.6928254568626099E-05 -1.8452477958194014E-04 2.4215594162493325E-04
1.0065112968289558E-04 2.3310448062485820E-04 -9.0507645310124082E-05
6.1255072521316616E-06 -3.1915578265329442E-05 -7.0499692758560712E-05
5.1626713547119167E-05 1.4808212379484640E-04 -7.8689181603272342E-05
-1.8037851770559751E-05 -6.8311232020903498E-05 -1.0310009100513550E-04
-1.8207537827354063E-04 -2.1830398083652609E-05 7.3387960880045623E-05
-1.5769862166776781E-04 -9.0936001209179551E-05 2.6938673291212763E-05
1.3970327178666856E-05 -1.8017519446743496E-06 -1.1537402780268860E-04
1.4028153915768580E-04 9.0806722828985602E-05 1.2498283563069367E-04
-6.0261893967405532E-05 5.8190752666305743E-05 -1.0817319652108633E-04
-1.1723849909836643E-04 1.4859321574989641E-04 -9.7818994523785730E-05
1.4165066410797232E-05 -2.9352139581086001E-07 4.7763304394900287E-05
1.8816968002065580E-04 -1.0566232293902930E-04 5.6954291720933702E-05
-9.1710510665422344E-05 8.8242472435471332E-05 -8.9840465396245502E-05
-1.6665945227018900E-05 -2.6033809727451640E-05 4.5932604007553798E-05
-6.4859735763417040E-05 3.5873550040973936E-05 5.2546360753885032E-05
-8.8151350810641472E-05 -4.0381221258652762E-05 -1.6280662877745194E-05
-4.3761462132400689E-05 -3.8863044835096238E-05 -5.4381949952835781E-05
-1.0082955130928423E-04 7.3344327575985551E-05 1.1098875705233297E-05
4.3549522231311288E-05 1.0892034989862224E-04 7.7049360478414575E-06
-1.4179627109565363E-04 7.5799033254060486E-05 7.7522913824958461E-05
-9.7893142554564744E-05 -7.2722323989842698E-05 1.2487826412330919E-04
2.3936461940794859E-04 -4.1094893025684105E-05 5.5463271572280161E-05
-5.1751215998009571E-05 3.0680640459428721E-05 -3.8924898819512608E-05
1.7604143442038530E-05 4.3104589110233983E-05 1.2933763710990976E-04
-2.0090862819258321E-04 -6.6191622698652248E-04 -5.5729063673536253E-05
4.5269253846226640E-04 -2.0473874953270336E-04 2.7821581350129953E-04
-2.4506703975769767E-05 8.8856609181785424E-05 -1.9873074727435526E-04
4.8524242541723062E-04 5.2967725345987537E-04 -1.0053550732647570E-05
-1.5840797802569301E-04 2.4097086742647770E-04 1.0927354585859981E-04
-1.4980034279852577E-04 -5.4069118319218835E-04 -2.6430180823464180E-04
-2.0523191465894700E-04 4.6806333406790198E-05 7.8476542656553738E-05
3.2274328895820697E-05 -4.4343855581993300E-05 8.1292113176907881E-04
&END VELOCITY
&KIND Au
BASIS_SET DZVP-MOLOPT-SR-GTH-q11
POTENTIAL GTH-PBE-q11
&POTENTIAL
1 0 10
0.5900000000000000E+00 1 0.1051717881000000E+02
3
0.5438473300000000E+00 2 0.5786811030000000E+01 -0.2250679660000000E+01
0.2905614950000000E+01
0.6091729800000000E+00 2 0.4284048730000000E+01 -0.4071285200000000E+01
0.4817209620000000E+01
0.4373092200000000E+00 2 -0.7403281240000000E+01 0.3010193070000000E+01
-0.3413238110000000E+01
&END POTENTIAL
&END KIND
&KIND O
BASIS_SET DZVP-MOLOPT-SR-GTH-q6
POTENTIAL GTH-PBE-q6
&POTENTIAL
2 4
0.2445543000000000E+00 2 -0.1666721480000000E+02 0.2487311320000000E+01
2
0.2209559200000000E+00 1 0.1833745811000000E+02
0.2113324700000000E+00 0
&END POTENTIAL
&END KIND
&TOPOLOGY
NUMBER_OF_ATOMS 152
MULTIPLE_UNIT_CELL 1 1 1
&END TOPOLOGY
&PRINT
&ATOMIC_COORDINATES SILENT
&END ATOMIC_COORDINATES
&END PRINT
&END SUBSYS
&END FORCE_EVAL
More information about the CP2K-user
mailing list