[CP2K-user] [CP2K:18685] SCCS Calculation does not converge
Hasan Al-Mahayni
hasanalmahayni at gmail.com
Wed Apr 19 22:58:28 UTC 2023
Hello Everyone,
I have a system of 4 layers of copper (a simple slab). I want to include
solvation effects implicitly in my system. For now, just water as an
electrolyte.; so I want all default settings. I added the following texts
in my input file ( see attached "cp2k.inp"):
*&SCCSMETHOD ANDREUSSI &END SCCS*
I attach the output file ("RESULTS"). My problem is that the SFC is not
converging after many runs ~16 Opt. steps. Does anyone know what I can
change to make it converge. Any help would be super useful! :)
Thanks,
Hasan.
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*******************************************************************************
* RESTART INFORMATION *
*******************************************************************************
* *
* RESTART FILE NAME: cp2k-1.restart *
* *
* RESTARTED QUANTITIES: *
* CELL *
* COORDINATES *
* RANDOM NUMBER GENERATOR *
* VELOCITIES *
* GEO_OPT COUNTERS *
* CELL_OPT COUNTERS *
* PARTICLE THERMOSTAT *
* CONSTRAINTS/RESTRAINTS *
* REAL TIME PROPAGATION *
* PINT BEAD POSITIONS *
* PINT BEAD VELOCITIES *
* PINT NOSE THERMOSTAT *
* PINT GLE THERMOSTAT *
* HELIUM BEAD POSITIONS *
* HELIUM PERMUTATION STATE *
* HELIUM FORCES ON SOLUTE *
* HELIUM RNG STATE *
*******************************************************************************
DBCSR| Multiplication driver XSMM
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Maximum elements for images UNLIMITED
DBCSR| Multiplicative factor virtual images 1
DBCSR| Randmat seed 12341313
DBCSR| Multiplication size stacks 3
DBCSR| Number of 3D layers SINGLE
DBCSR| Use MPI memory allocation T
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
**** **** ****** ** PROGRAM STARTED AT 2023-04-17 13:40:31.476
***** ** *** *** ** PROGRAM STARTED ON cdr1547.int.cedar.computecanad
** **** ****** PROGRAM STARTED BY hasan99
***** ** ** ** ** PROGRAM PROCESS ID 89254
**** ** ******* ** PROGRAM STARTED IN /project/6029546/hasan99/CN_bond/100/
naked/halffixed/solvation
CP2K| version string: CP2K version 4.1
CP2K| source code revision number: svn:17462
CP2K| cp2kflags: libint fftw3 libxc parallel mpi3 scalapack libxsmm plumed2
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Wed_Apr_26_01:50:37_UTC_2017
CP2K| Program compiled on build-node.computecanada.ca
CP2K| Program compiled for Linux-x86-64-gomkl
CP2K| Data directory path /cvmfs/soft.computecanada.ca/easybuild/software/20
CP2K| Input file name cp2k.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 input.xyz
GLOBAL| Method name CP2K
GLOBAL| Project name cp2k
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. SL
GLOBAL| Run type GEO_OPT
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths T
GLOBAL| Global print level LOW
GLOBAL| Total number of message passing processes 128
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name : Intel(R) Xeon(R) Platinum 8160 CPU @ 2.10GHz
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 196629136 196629136 196629136 196629136
MEMORY| MemFree 82761168 74588196 97196228 82381434
MEMORY| Buffers 0 0 152 38
MEMORY| Cached 76125344 64325956 85500372 77834260
MEMORY| Slab 4752516 3408852 4752516 3852623
MEMORY| SReclaimable 2767048 2180904 2767048 2362190
MEMORY| MemLikelyFree 161653560 161652808 163750032 162577922
*** WARNING in atoms_input.F:122 :: Overwriting coordinates. Active ***
*** coordinates read from &COORD section. Active coordinates READ from ***
*** &COORD section ***
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000 - 2016) **
** **
*******************************************************************************
SCF PARAMETERS Density guess: RESTART
--------------------------------------------------------
max_scf: 100
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-10
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
added MOs 200 200
--------------------------------------------------------
Mixing method: BROYDEN_MIXING
charge density mixing in g-space
--------------------------------------------------------
Smear method: FERMI_DIRAC
Electronic temperature [K]: 300.0
Electronic temperature [a.u.]: 9.50E-04
Accuracy threshold: 1.00E-10
--------------------------------------------------------
No outer SCF
KPOINTS| Number of kpoint groups 8
KPOINTS| Size of each kpoint group 16
KPOINTS| Number of kpoints per group 1
*******************************************************************************
*** STARTING GEOMETRY OPTIMIZATION ***
*** BFGS ***
*******************************************************************************
Spin 1
Number of electrons: 550
Number of occupied orbitals: 550
Number of molecular orbitals: 750
Spin 2
Number of electrons: 550
Number of occupied orbitals: 550
Number of molecular orbitals: 750
Number of orbital functions: 2500
Number of independent orbital functions: 2500
Extrapolation method: initial_guess
*** WARNING in qs_initial_guess.F:262 :: User requested to restart the ***
*** wavefunction from the file named: cp2k-RESTART.wfn. This file does ***
*** not exist. Please check the existence of the file or change properly ***
*** the value of the keyword WFN_RESTART_FILE_NAME. Calculation continues ***
*** using ATOMIC GUESS. ***
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Diag. 0.40E+00 16.0 0.18868397 -4813.1012705618 -4.81E+03
2 Broy./Diag. 0.40E+00 20.9 0.09726656 -4922.0190456284 -1.09E+02
3 Broy./Diag. 0.40E+00 19.9 0.01148891 -4815.7641142178 1.06E+02
4 Broy./Diag. 0.40E+00 19.5 0.01277317 -4814.1664395633 1.60E+00
5 Broy./Diag. 0.40E+00 29.3 0.04221096 -4810.0934305298 4.07E+00
6 Broy./Diag. 0.40E+00 26.6 0.03683649 -4802.2712137426 7.82E+00
7 Broy./Diag. 0.40E+00 26.6 0.07355471 -4802.0461111034 2.25E-01
8 Broy./Diag. 0.40E+00 27.2 0.04719697 -4801.4795077020 5.67E-01
9 Broy./Diag. 0.40E+00 29.3 0.01468021 -4801.1152998449 3.64E-01
10 Broy./Diag. 0.40E+00 27.2 0.02229806 -4800.9603750095 1.55E-01
11 Broy./Diag. 0.40E+00 29.5 0.13868516 -4801.1379246856 -1.78E-01
12 Broy./Diag. 0.40E+00 25.7 0.06344064 -4801.7142611136 -5.76E-01
13 Broy./Diag. 0.40E+00 27.9 0.04347350 -4806.5234789091 -4.81E+00
14 Broy./Diag. 0.40E+00 25.4 0.00167943 -4813.5485271719 -7.03E+00
15 Broy./Diag. 0.40E+00 29.6 0.04350788 -4811.3669721025 2.18E+00
16 Broy./Diag. 0.40E+00 28.0 0.02019518 -4805.5786509787 5.79E+00
17 Broy./Diag. 0.40E+00 23.2 0.00216058 -4805.4373796139 1.41E-01
18 Broy./Diag. 0.40E+00 28.5 0.06652649 -4805.7822073642 -3.45E-01
19 Broy./Diag. 0.40E+00 28.4 0.06003633 -4806.4824358772 -7.00E-01
20 Broy./Diag. 0.40E+00 27.9 0.03326194 -4807.0184354761 -5.36E-01
21 Broy./Diag. 0.40E+00 27.1 0.01062360 -4806.9560324895 6.24E-02
22 Broy./Diag. 0.40E+00 27.5 0.05533726 -4806.7444265456 2.12E-01
23 Broy./Diag. 0.40E+00 28.7 0.03555756 -4806.9461438440 -2.02E-01
24 Broy./Diag. 0.40E+00 29.6 0.04007047 -4808.5804474411 -1.63E+00
25 Broy./Diag. 0.40E+00 29.6 0.02097692 -4809.3413353677 -7.61E-01
26 Broy./Diag. 0.40E+00 25.3 0.00547943 -4808.9157466742 4.26E-01
27 Broy./Diag. 0.40E+00 26.4 0.00149074 -4809.5953078832 -6.80E-01
28 Broy./Diag. 0.40E+00 26.3 0.04196476 -4810.2823153836 -6.87E-01
29 Broy./Diag. 0.40E+00 25.7 0.01351179 -4812.3460077120 -2.06E+00
30 Broy./Diag. 0.40E+00 25.2 0.00982746 -4812.2442464131 1.02E-01
31 Broy./Diag. 0.40E+00 25.0 0.00203660 -4812.3233963313 -7.91E-02
32 Broy./Diag. 0.40E+00 29.4 0.02870403 -4812.0671306374 2.56E-01
33 Broy./Diag. 0.40E+00 24.1 0.00720357 -4811.4327393313 6.34E-01
34 Broy./Diag. 0.40E+00 31.2 0.00773139 -4811.2699169760 1.63E-01
35 Broy./Diag. 0.40E+00 29.5 0.02304946 -4811.1677005685 1.02E-01
36 Broy./Diag. 0.40E+00 31.7 0.02951507 -4811.1876251206 -1.99E-02
37 Broy./Diag. 0.40E+00 28.1 0.03451125 -4812.1950294892 -1.01E+00
38 Broy./Diag. 0.40E+00 27.5 0.02505794 -4814.5873349503 -2.39E+00
39 Broy./Diag. 0.40E+00 24.7 0.00574560 -4817.4573872717 -2.87E+00
40 Broy./Diag. 0.40E+00 29.3 0.03849415 -4817.3594318462 9.80E-02
41 Broy./Diag. 0.40E+00 29.5 0.03752289 -4815.8991249593 1.46E+00
42 Broy./Diag. 0.40E+00 26.4 0.02024302 -4816.0630908296 -1.64E-01
43 Broy./Diag. 0.40E+00 29.5 0.02303522 -4815.9349557986 1.28E-01
44 Broy./Diag. 0.40E+00 29.0 0.06234981 -4815.0572114691 8.78E-01
45 Broy./Diag. 0.40E+00 30.0 0.06217383 -4814.8430982090 2.14E-01
46 Broy./Diag. 0.40E+00 29.7 0.03773272 -4813.6872963380 1.16E+00
47 Broy./Diag. 0.40E+00 29.4 0.04311275 -4813.5718873691 1.15E-01
48 Broy./Diag. 0.40E+00 24.2 0.03307378 -4812.6529979501 9.19E-01
49 Broy./Diag. 0.40E+00 25.3 0.01514514 -4813.3767827377 -7.24E-01
50 Broy./Diag. 0.40E+00 29.5 0.03350938 -4813.2960844364 8.07E-02
51 Broy./Diag. 0.40E+00 25.4 0.03202429 -4813.0163238107 2.80E-01
52 Broy./Diag. 0.40E+00 26.8 0.02967444 -4813.4690390937 -4.53E-01
53 Broy./Diag. 0.40E+00 30.0 0.03217640 -4813.8925217782 -4.23E-01
54 Broy./Diag. 0.40E+00 28.9 0.01818283 -4813.7337600945 1.59E-01
55 Broy./Diag. 0.40E+00 30.6 0.03231857 -4813.5950330202 1.39E-01
56 Broy./Diag. 0.40E+00 24.6 0.03247481 -4813.3281095427 2.67E-01
57 Broy./Diag. 0.40E+00 29.8 0.03706702 -4813.9888464678 -6.61E-01
58 Broy./Diag. 0.40E+00 29.7 0.02081302 -4812.4048189111 1.58E+00
59 Broy./Diag. 0.40E+00 29.7 0.03779766 -4812.2289793846 1.76E-01
60 Broy./Diag. 0.40E+00 29.4 0.01798026 -4812.7797318218 -5.51E-01
61 Broy./Diag. 0.40E+00 32.2 0.03712158 -4812.5468465163 2.33E-01
62 Broy./Diag. 0.40E+00 24.0 0.03525103 -4813.2617908774 -7.15E-01
63 Broy./Diag. 0.40E+00 30.0 0.03717731 -4813.5869557543 -3.25E-01
64 Broy./Diag. 0.40E+00 29.6 0.03489291 -4813.6958627841 -1.09E-01
65 Broy./Diag. 0.40E+00 29.6 0.07827048 -4813.8962773615 -2.00E-01
66 Broy./Diag. 0.40E+00 25.4 0.05609252 -4815.1728693626 -1.28E+00
67 Broy./Diag. 0.40E+00 29.9 0.03792355 -4814.1630490992 1.01E+00
68 Broy./Diag. 0.40E+00 27.6 0.03223474 -4813.7153921301 4.48E-01
69 Broy./Diag. 0.40E+00 31.0 0.02470622 -4813.9527736386 -2.37E-01
70 Broy./Diag. 0.40E+00 30.3 0.03760312 -4813.3109699393 6.42E-01
71 Broy./Diag. 0.40E+00 28.3 0.03461174 -4811.4373734420 1.87E+00
72 Broy./Diag. 0.40E+00 24.6 0.01764798 -4811.8856552180 -4.48E-01
73 Broy./Diag. 0.40E+00 29.7 0.03015474 -4811.7411230007 1.45E-01
74 Broy./Diag. 0.40E+00 29.9 0.03322620 -4811.4719504044 2.69E-01
75 Broy./Diag. 0.40E+00 25.3 0.01176620 -4811.4825474888 -1.06E-02
76 Broy./Diag. 0.40E+00 24.5 0.01384494 -4811.7753622561 -2.93E-01
77 Broy./Diag. 0.40E+00 26.0 0.01029609 -4811.7392758065 3.61E-02
78 Broy./Diag. 0.40E+00 25.9 0.02326848 -4811.7754738096 -3.62E-02
79 Broy./Diag. 0.40E+00 27.8 0.01042850 -4811.6493029891 1.26E-01
80 Broy./Diag. 0.40E+00 27.8 0.04968528 -4811.7870054224 -1.38E-01
81 Broy./Diag. 0.40E+00 26.0 0.04728569 -4811.9745414120 -1.88E-01
82 Broy./Diag. 0.40E+00 31.9 0.02339566 -4812.1280400883 -1.53E-01
83 Broy./Diag. 0.40E+00 29.9 0.03756512 -4811.8314994185 2.97E-01
84 Broy./Diag. 0.40E+00 30.0 0.04512814 -4811.3559436402 4.76E-01
85 Broy./Diag. 0.40E+00 30.7 0.04605008 -4811.4654590156 -1.10E-01
86 Broy./Diag. 0.40E+00 26.0 0.00173226 -4811.0019512572 4.64E-01
87 Broy./Diag. 0.40E+00 30.5 0.03468998 -4810.8059806838 1.96E-01
88 Broy./Diag. 0.40E+00 28.2 0.00742691 -4810.1985310665 6.07E-01
89 Broy./Diag. 0.40E+00 28.3 0.02858385 -4810.1932192464 5.31E-03
90 Broy./Diag. 0.40E+00 29.9 0.03470547 -4810.4721562777 -2.79E-01
91 Broy./Diag. 0.40E+00 30.0 0.03993408 -4810.6299948417 -1.58E-01
92 Broy./Diag. 0.40E+00 29.7 0.03510103 -4811.2149827281 -5.85E-01
93 Broy./Diag. 0.40E+00 27.8 0.00722729 -4810.8729852415 3.42E-01
94 Broy./Diag. 0.40E+00 29.7 0.02380053 -4810.8918761672 -1.89E-02
95 Broy./Diag. 0.40E+00 33.3 0.02780838 -4811.0004465768 -1.09E-01
96 Broy./Diag. 0.40E+00 29.8 0.03280908 -4810.8721867563 1.28E-01
97 Broy./Diag. 0.40E+00 29.7 0.01688162 -4810.9783589214 -1.06E-01
98 Broy./Diag. 0.40E+00 28.8 0.01457449 -4810.9107332068 6.76E-02
99 Broy./Diag. 0.40E+00 30.3 0.03502387 -4810.5263717279 3.84E-01
100 Broy./Diag. 0.40E+00 30.0 0.03152693 -4810.4073270150 1.19E-01
Leaving inner SCF loop after reaching 100 steps.
Electronic density on regular grids: -1100.0000000009 -0.0000000009
Core density on regular grids: 1099.9999999987 -0.0000000013
Total charge density on r-space grids: -0.0000000022
Total charge density g-space grids: -0.0000000022
Overlap energy of the core charge distribution: 0.00000222771615
Self energy of the core charge distribution: -6440.27732163004930
Core Hamiltonian energy: 2181.61054453726865
Hartree energy: 224.04340791392133
Exchange-correlation energy: -775.96371006486197
Dispersion energy: -1.18508190726620
Electronic entropic energy: -0.00338657364634
Fermi energy: -0.07750523156092
SCCS| Hartree energy of solute and solvent [Hartree] 228.40740951002209
SCCS| Polarisation energy [Hartree] 1.36816901653273
SCCS| [kcal/mol] 858.539
Total energy: -4810.40732701495563
*** WARNING in qs_scf.F:467 :: SCF run NOT converged ***
Integrated absolute spin density : 0.0000000000
*** WARNING in qs_scf_post_gpw.F:2124 :: Spin contamination estimate not ***
*** implemented for k-points. ***
*** WARNING in qs_scf_post_gpw.F:522 :: Localization and MO related ***
*** output not implemented for k-point calculations! ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -4811.802227572416086
*** WARNING in force_env_methods.F:342 :: To print the stress tensor ***
*** switch on the virial evaluation with the keyword: STRESS_TENSOR ***
-------- Informations at step = 2 ------------
Optimization Method = BFGS
Total Energy = -4811.8022275724
Used time = 2916.951
--------------------------
OPTIMIZATION STEP: 3
--------------------------
Spin 1
Number of electrons: 550
Number of occupied orbitals: 550
Number of molecular orbitals: 750
Spin 2
Number of electrons: 550
Number of occupied orbitals: 550
Number of molecular orbitals: 750
Number of orbital functions: 2500
Number of independent orbital functions: 2500
Extrapolation method: initial_guess
*** WARNING in qs_initial_guess.F:262 :: User requested to restart the ***
*** wavefunction from the file named: cp2k-RESTART.wfn. This file does ***
*** not exist. Please check the existence of the file or change properly ***
*** the value of the keyword WFN_RESTART_FILE_NAME. Calculation continues ***
*** using ATOMIC GUESS. ***
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 20.2 0.19541731 -4813.1226204153 -4.81E+03
2 Broy./Diag. 0.40E+00 19.9 0.09741091 -4922.1686022181 -1.09E+02
3 Broy./Diag. 0.40E+00 19.7 0.01126629 -4815.7071843976 1.06E+02
4 Broy./Diag. 0.40E+00 20.2 0.01264182 -4814.1799850618 1.53E+00
5 Broy./Diag. 0.40E+00 29.9 0.04146427 -4809.9409404888 4.24E+00
6 Broy./Diag. 0.40E+00 23.6 0.00133824 -4801.6055901147 8.34E+00
7 Broy./Diag. 0.40E+00 30.1 0.02780230 -4801.2076165101 3.98E-01
8 Broy./Diag. 0.40E+00 27.2 0.03611084 -4800.7747044929 4.33E-01
9 Broy./Diag. 0.40E+00 27.4 0.02549442 -4802.1002465303 -1.33E+00
10 Broy./Diag. 0.40E+00 30.2 0.01738709 -4801.8287149140 2.72E-01
11 Broy./Diag. 0.40E+00 27.1 0.03651024 -4801.5473351165 2.81E-01
12 Broy./Diag. 0.40E+00 26.1 0.00996904 -4801.9512855299 -4.04E-01
13 Broy./Diag. 0.40E+00 27.9 0.04611718 -4804.0189947200 -2.07E+00
14 Broy./Diag. 0.40E+00 29.8 0.03265435 -4809.0318286469 -5.01E+00
15 Broy./Diag. 0.40E+00 29.8 0.03555279 -4807.7654326849 1.27E+00
16 Broy./Diag. 0.40E+00 30.0 0.03159717 -4807.9526268615 -1.87E-01
17 Broy./Diag. 0.40E+00 29.8 0.02775161 -4808.2681936867 -3.16E-01
18 Broy./Diag. 0.40E+00 30.6 0.06480238 -4808.5067723020 -2.39E-01
19 Broy./Diag. 0.40E+00 26.6 0.04843835 -4811.0454805891 -2.54E+00
20 Broy./Diag. 0.40E+00 25.3 0.02749390 -4812.1640171532 -1.12E+00
21 Broy./Diag. 0.40E+00 29.4 0.00763474 -4812.7172166030 -5.53E-01
22 Broy./Diag. 0.40E+00 26.5 0.01246344 -4812.8756864754 -1.58E-01
23 Broy./Diag. 0.40E+00 27.1 0.02151993 -4812.8468483774 2.88E-02
24 Broy./Diag. 0.40E+00 27.8 0.02763800 -4812.6126890261 2.34E-01
25 Broy./Diag. 0.40E+00 26.1 0.01122634 -4812.6587139796 -4.60E-02
26 Broy./Diag. 0.40E+00 28.3 0.01847654 -4812.6179137683 4.08E-02
27 Broy./Diag. 0.40E+00 30.5 0.03935175 -4812.7101946578 -9.23E-02
28 Broy./Diag. 0.40E+00 29.9 0.03296625 -4813.5139597334 -8.04E-01
29 Broy./Diag. 0.40E+00 29.6 0.03007576 -4812.4763440279 1.04E+00
30 Broy./Diag. 0.40E+00 26.1 0.01164446 -4811.6679493045 8.08E-01
31 Broy./Diag. 0.40E+00 25.9 0.00734098 -4811.5918770640 7.61E-02
32 Broy./Diag. 0.40E+00 31.3 0.07331635 -4811.5839190734 7.96E-03
33 Broy./Diag. 0.40E+00 28.6 0.06660377 -4811.8371739683 -2.53E-01
34 Broy./Diag. 0.40E+00 29.8 0.05818270 -4812.5905758005 -7.53E-01
35 Broy./Diag. 0.40E+00 30.2 0.03185718 -4812.0080789093 5.82E-01
36 Broy./Diag. 0.40E+00 29.9 0.05829279 -4811.1143668421 8.94E-01
37 Broy./Diag. 0.40E+00 28.8 0.08816064 -4810.2025729632 9.12E-01
38 Broy./Diag. 0.40E+00 29.8 0.08926050 -4811.2075818818 -1.01E+00
39 Broy./Diag. 0.40E+00 27.3 0.01278284 -4811.8212708566 -6.14E-01
40 Broy./Diag. 0.40E+00 27.8 0.03868394 -4811.7486269476 7.26E-02
41 Broy./Diag. 0.40E+00 25.8 0.02234292 -4812.3646865782 -6.16E-01
42 Broy./Diag. 0.40E+00 28.6 0.03060261 -4812.5412971621 -1.77E-01
43 Broy./Diag. 0.40E+00 29.7 0.03388925 -4813.0163291275 -4.75E-01
44 Broy./Diag. 0.40E+00 29.6 0.03710830 -4813.3402574690 -3.24E-01
45 Broy./Diag. 0.40E+00 29.5 0.02745454 -4813.4330906134 -9.28E-02
46 Broy./Diag. 0.40E+00 24.6 0.01189306 -4812.8970762121 5.36E-01
47 Broy./Diag. 0.40E+00 29.1 0.02461740 -4812.8665244316 3.06E-02
48 Broy./Diag. 0.40E+00 27.7 0.03386240 -4812.6462191171 2.20E-01
49 Broy./Diag. 0.40E+00 29.4 0.04179424 -4813.5954278449 -9.49E-01
50 Broy./Diag. 0.40E+00 31.7 0.03469621 -4814.4129194736 -8.17E-01
51 Broy./Diag. 0.40E+00 31.3 0.03300457 -4814.7566538212 -3.44E-01
52 Broy./Diag. 0.40E+00 29.8 0.03883750 -4814.4298069360 3.27E-01
53 Broy./Diag. 0.40E+00 29.4 0.02765344 -4815.1760339714 -7.46E-01
54 Broy./Diag. 0.40E+00 31.6 0.03654756 -4815.0516032628 1.24E-01
55 Broy./Diag. 0.40E+00 29.4 0.04753426 -4814.2701721344 7.81E-01
56 Broy./Diag. 0.40E+00 26.4 0.00759216 -4813.0407651187 1.23E+00
57 Broy./Diag. 0.40E+00 29.2 0.00937070 -4812.9979899144 4.28E-02
58 Broy./Diag. 0.40E+00 29.6 0.04662388 -4813.2424847622 -2.44E-01
59 Broy./Diag. 0.40E+00 29.9 0.03780867 -4814.7832610219 -1.54E+00
60 Broy./Diag. 0.40E+00 29.5 0.01867106 -4814.2271015729 5.56E-01
61 Broy./Diag. 0.40E+00 31.9 0.08251074 -4813.9976002487 2.30E-01
62 Broy./Diag. 0.40E+00 28.0 0.01116884 -4815.0546551521 -1.06E+00
63 Broy./Diag. 0.40E+00 25.3 0.03161842 -4815.1680275958 -1.13E-01
64 Broy./Diag. 0.40E+00 29.7 0.03098541 -4816.0130371576 -8.45E-01
65 Broy./Diag. 0.40E+00 29.5 0.03174479 -4815.6808742005 3.32E-01
66 Broy./Diag. 0.40E+00 30.2 0.03557644 -4816.2596020018 -5.79E-01
67 Broy./Diag. 0.40E+00 28.8 0.04104942 -4814.9350800038 1.32E+00
68 Broy./Diag. 0.40E+00 31.7 0.02604967 -4813.8284889141 1.11E+00
69 Broy./Diag. 0.40E+00 24.6 0.02988617 -4813.6233865191 2.05E-01
70 Broy./Diag. 0.40E+00 29.8 0.06550972 -4813.4945742702 1.29E-01
71 Broy./Diag. 0.40E+00 29.7 0.07447031 -4812.2497398990 1.24E+00
72 Broy./Diag. 0.40E+00 24.7 0.03491989 -4813.1020127267 -8.52E-01
73 Broy./Diag. 0.40E+00 26.8 0.03883270 -4812.8880494932 2.14E-01
74 Broy./Diag. 0.40E+00 25.2 0.01206969 -4813.6946485510 -8.07E-01
75 Broy./Diag. 0.40E+00 29.4 0.03527789 -4813.0453183817 6.49E-01
76 Broy./Diag. 0.40E+00 26.7 0.01728823 -4812.3554978499 6.90E-01
77 Broy./Diag. 0.40E+00 26.3 0.03275424 -4812.1459087485 2.10E-01
78 Broy./Diag. 0.40E+00 29.7 0.03285022 -4812.9343202369 -7.88E-01
79 Broy./Diag. 0.40E+00 29.7 0.03767808 -4813.2671353226 -3.33E-01
80 Broy./Diag. 0.40E+00 29.6 0.02816388 -4812.2254979449 1.04E+00
81 Broy./Diag. 0.40E+00 30.1 0.01679014 -4812.9365909977 -7.11E-01
82 Broy./Diag. 0.40E+00 27.4 0.04023867 -4812.7150633748 2.22E-01
83 Broy./Diag. 0.40E+00 31.1 0.03442962 -4812.8676326279 -1.53E-01
84 Broy./Diag. 0.40E+00 31.5 0.03801736 -4812.4032925761 4.64E-01
85 Broy./Diag. 0.40E+00 26.0 0.00787953 -4812.4697214597 -6.64E-02
86 Broy./Diag. 0.40E+00 25.2 0.00293716 -4812.4117653195 5.80E-02
87 Broy./Diag. 0.40E+00 29.8 0.03639467 -4812.5450501890 -1.33E-01
88 Broy./Diag. 0.40E+00 27.1 0.01659564 -4811.9634221639 5.82E-01
89 Broy./Diag. 0.40E+00 28.8 0.03352113 -4811.6769967049 2.86E-01
90 Broy./Diag. 0.40E+00 29.9 0.03796780 -4811.6692045022 7.79E-03
91 Broy./Diag. 0.40E+00 24.7 0.01989063 -4811.1223076522 5.47E-01
92 Broy./Diag. 0.40E+00 32.3 0.03148723 -4811.0474448423 7.49E-02
93 Broy./Diag. 0.40E+00 29.5 0.01794376 -4810.7867828856 2.61E-01
94 Broy./Diag. 0.40E+00 25.5 0.00595290 -4811.0252197770 -2.38E-01
95 Broy./Diag. 0.40E+00 27.9 0.02351197 -4811.2043231355 -1.79E-01
96 Broy./Diag. 0.40E+00 25.2 0.01413449 -4811.7816007020 -5.77E-01
97 Broy./Diag. 0.40E+00 30.0 0.03604636 -4811.7765648391 5.04E-03
98 Broy./Diag. 0.40E+00 29.6 0.03316998 -4811.2371592379 5.39E-01
99 Broy./Diag. 0.40E+00 29.9 0.04192830 -4811.4415718723 -2.04E-01
100 Broy./Diag. 0.40E+00 30.3 0.02453632 -4812.0213459943 -5.80E-01
Leaving inner SCF loop after reaching 100 steps.
Electronic density on regular grids: -1100.0000000009 -0.0000000009
Core density on regular grids: 1099.9999999987 -0.0000000013
Total charge density on r-space grids: -0.0000000022
Total charge density g-space grids: -0.0000000022
Overlap energy of the core charge distribution: 0.00000187705934
Self energy of the core charge distribution: -6440.27732163004930
Core Hamiltonian energy: 2180.10586354175393
Hartree energy: 224.34794610710080
Exchange-correlation energy: -775.81682564940661
Dispersion energy: -1.18653493575421
Electronic entropic energy: -0.00324041836648
Fermi energy: -0.07649957401605
SCCS| Hartree energy of solute and solvent [Hartree] 226.89611007488872
SCCS| Polarisation energy [Hartree] 0.80877049736330
SCCS| [kcal/mol] 507.511
Total energy: -4812.02134599433793
*** WARNING in qs_scf.F:467 :: SCF run NOT converged ***
Integrated absolute spin density : 0.0000000000
*** WARNING in qs_scf_post_gpw.F:2124 :: Spin contamination estimate not ***
*** implemented for k-points. ***
*** WARNING in qs_scf_post_gpw.F:522 :: Localization and MO related ***
*** output not implemented for k-point calculations! ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -4812.007741936146886
*** WARNING in force_env_methods.F:342 :: To print the stress tensor ***
*** switch on the virial evaluation with the keyword: STRESS_TENSOR ***
-------- Informations at step = 3 ------------
Optimization Method = BFGS
Total Energy = -4812.0077419361
Real energy change = -0.2055143637
Predicted change in energy = -0.0356654211
Scaling factor = 0.0000000000
Step size = 0.3260210207
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 2947.123
Convergence check :
Max. step size = 0.3260210207
Conv. limit for step size = 0.0005000000
Convergence in step size = NO
RMS step size = 0.0383551155
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0403636128
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0057912651
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 4
--------------------------
Spin 1
Number of electrons: 550
Number of occupied orbitals: 550
Number of molecular orbitals: 750
Spin 2
Number of electrons: 550
Number of occupied orbitals: 550
Number of molecular orbitals: 750
Number of orbital functions: 2500
Number of independent orbital functions: 2500
Extrapolation method: initial_guess
*** WARNING in qs_initial_guess.F:262 :: User requested to restart the ***
*** wavefunction from the file named: cp2k-RESTART.wfn. This file does ***
*** not exist. Please check the existence of the file or change properly ***
*** the value of the keyword WFN_RESTART_FILE_NAME. Calculation continues ***
*** using ATOMIC GUESS. ***
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 20.1 0.19914685 -4813.1453674688 -4.81E+03
2 Broy./Diag. 0.40E+00 19.7 0.09746637 -4922.2144032211 -1.09E+02
3 Broy./Diag. 0.40E+00 19.7 0.01127725 -4815.7343675060 1.06E+02
4 Broy./Diag. 0.40E+00 19.8 0.01263030 -4814.1941991800 1.54E+00
5 Broy./Diag. 0.40E+00 30.0 0.04148430 -4810.6223013089 3.57E+00
6 Broy./Diag. 0.40E+00 22.9 0.00160613 -4804.1001555091 6.52E+00
7 Broy./Diag. 0.40E+00 51.4 0.02906006 -4803.6757290194 4.24E-01
8 Broy./Diag. 0.40E+00 29.1 0.10792111 -4803.2521239716 4.24E-01
9 Broy./Diag. 0.40E+00 28.5 0.10845724 -4804.7159157812 -1.46E+00
10 Broy./Diag. 0.40E+00 22.7 0.00065207 -4804.6541012226 6.18E-02
11 Broy./Diag. 0.40E+00 28.3 0.00596067 -4804.5838302242 7.03E-02
12 Broy./Diag. 0.40E+00 29.7 0.01780018 -4804.9358653497 -3.52E-01
13 Broy./Diag. 0.40E+00 26.4 0.05413891 -4806.5626395233 -1.63E+00
14 Broy./Diag. 0.40E+00 28.3 0.01268495 -4809.9415447387 -3.38E+00
15 Broy./Diag. 0.40E+00 30.0 0.02088744 -4810.8759911499 -9.34E-01
16 Broy./Diag. 0.40E+00 26.8 0.00289518 -4809.9047771657 9.71E-01
17 Broy./Diag. 0.40E+00 30.2 0.06392562 -4810.9177169996 -1.01E+00
18 Broy./Diag. 0.40E+00 30.0 0.06432297 -4814.8894075112 -3.97E+00
19 Broy./Diag. 0.40E+00 27.5 0.01729853 -4814.6068287445 2.83E-01
20 Broy./Diag. 0.40E+00 28.4 0.03830908 -4815.3646622415 -7.58E-01
21 Broy./Diag. 0.40E+00 27.3 0.07355041 -4818.7025868632 -3.34E+00
22 Broy./Diag. 0.40E+00 29.8 0.07296201 -4820.4892868581 -1.79E+00
23 Broy./Diag. 0.40E+00 26.6 0.03810815 -4819.5384132650 9.51E-01
24 Broy./Diag. 0.40E+00 26.7 0.01945704 -4820.6611075127 -1.12E+00
25 Broy./Diag. 0.40E+00 33.1 0.03492741 -4819.6721650675 9.89E-01
26 Broy./Diag. 0.40E+00 27.1 0.02298103 -4817.9123847545 1.76E+00
27 Broy./Diag. 0.40E+00 29.1 0.01145159 -4813.8901978986 4.02E+00
28 Broy./Diag. 0.40E+00 29.8 0.00570846 -4813.1926668415 6.98E-01
29 Broy./Diag. 0.40E+00 27.4 0.03888984 -4813.3003934747 -1.08E-01
30 Broy./Diag. 0.40E+00 23.7 0.00723080 -4814.4875366022 -1.19E+00
31 Broy./Diag. 0.40E+00 27.6 0.02016639 -4814.1942449083 2.93E-01
32 Broy./Diag. 0.40E+00 30.5 0.03295994 -4813.5831890252 6.11E-01
33 Broy./Diag. 0.40E+00 27.7 0.01473471 -4813.3086525533 2.75E-01
34 Broy./Diag. 0.40E+00 24.1 0.00280089 -4813.4961240135 -1.87E-01
35 Broy./Diag. 0.40E+00 25.8 0.00244808 -4813.6297056739 -1.34E-01
36 Broy./Diag. 0.40E+00 29.7 0.04157250 -4813.6860904715 -5.64E-02
37 Broy./Diag. 0.40E+00 29.9 0.03074926 -4813.7095068693 -2.34E-02
38 Broy./Diag. 0.40E+00 29.9 0.01377219 -4812.7801636213 9.29E-01
39 Broy./Diag. 0.40E+00 27.3 0.01292587 -4812.5093670887 2.71E-01
40 Broy./Diag. 0.40E+00 27.1 0.00583265 -4812.1124845670 3.97E-01
41 Broy./Diag. 0.40E+00 31.5 0.04147488 -4812.1528441426 -4.04E-02
42 Broy./Diag. 0.40E+00 27.1 0.04252538 -4811.5964155563 5.56E-01
43 Broy./Diag. 0.40E+00 27.4 0.00333137 -4811.9356011907 -3.39E-01
44 Broy./Diag. 0.40E+00 29.7 0.03968785 -4811.6572639262 2.78E-01
45 Broy./Diag. 0.40E+00 29.6 0.03928107 -4811.0398243446 6.17E-01
46 Broy./Diag. 0.40E+00 29.5 0.01289515 -4811.2236680411 -1.84E-01
47 Broy./Diag. 0.40E+00 29.4 0.03499625 -4810.9524834131 2.71E-01
48 Broy./Diag. 0.40E+00 29.7 0.04919526 -4810.4844092134 4.68E-01
49 Broy./Diag. 0.40E+00 28.3 0.05386411 -4810.5838668709 -9.95E-02
50 Broy./Diag. 0.40E+00 28.7 0.05486289 -4811.0921905292 -5.08E-01
51 Broy./Diag. 0.40E+00 27.4 0.04162503 -4810.9998313026 9.24E-02
52 Broy./Diag. 0.40E+00 28.1 0.04702266 -4811.3672392515 -3.67E-01
53 Broy./Diag. 0.40E+00 25.0 0.00815681 -4812.4568908170 -1.09E+00
54 Broy./Diag. 0.40E+00 25.8 0.01388635 -4812.1452034248 3.12E-01
55 Broy./Diag. 0.40E+00 29.4 0.01324839 -4811.9051646228 2.40E-01
56 Broy./Diag. 0.40E+00 27.8 0.01031673 -4811.7354154896 1.70E-01
57 Broy./Diag. 0.40E+00 30.0 0.03241023 -4812.1359636465 -4.01E-01
58 Broy./Diag. 0.40E+00 28.6 0.02839322 -4811.7129484801 4.23E-01
59 Broy./Diag. 0.40E+00 29.2 0.01525637 -4812.2134647229 -5.01E-01
60 Broy./Diag. 0.40E+00 26.4 0.01079930 -4812.0363552659 1.77E-01
61 Broy./Diag. 0.40E+00 28.4 0.01559926 -4812.1568772842 -1.21E-01
62 Broy./Diag. 0.40E+00 26.1 0.01769558 -4812.2431968114 -8.63E-02
63 Broy./Diag. 0.40E+00 28.9 0.01331897 -4812.4487872379 -2.06E-01
64 Broy./Diag. 0.40E+00 30.8 0.00659308 -4812.2553556192 1.93E-01
65 Broy./Diag. 0.40E+00 26.9 0.00234050 -4812.1607423405 9.46E-02
66 Broy./Diag. 0.40E+00 29.1 0.04925112 -4812.1832157086 -2.25E-02
67 Broy./Diag. 0.40E+00 29.6 0.04925418 -4812.2745997488 -9.14E-02
68 Broy./Diag. 0.40E+00 27.3 0.00190106 -4812.1958186764 7.88E-02
69 Broy./Diag. 0.40E+00 27.7 0.01475010 -4812.0836082582 1.12E-01
70 Broy./Diag. 0.40E+00 26.9 0.01058088 -4811.9606381827 1.23E-01
71 Broy./Diag. 0.40E+00 25.9 0.03406522 -4812.2250178245 -2.64E-01
72 Broy./Diag. 0.40E+00 27.3 0.00924802 -4812.6941074235 -4.69E-01
73 Broy./Diag. 0.40E+00 28.3 0.01749667 -4812.7381193213 -4.40E-02
74 Broy./Diag. 0.40E+00 25.3 0.01820184 -4812.7814133568 -4.33E-02
75 Broy./Diag. 0.40E+00 27.1 0.01909308 -4813.1905970540 -4.09E-01
76 Broy./Diag. 0.40E+00 29.3 0.01274587 -4812.7957106397 3.95E-01
77 Broy./Diag. 0.40E+00 26.0 0.00386513 -4812.4741324493 3.22E-01
78 Broy./Diag. 0.40E+00 27.4 0.00262937 -4812.4656627619 8.47E-03
79 Broy./Diag. 0.40E+00 35.9 0.03029851 -4812.2735511174 1.92E-01
80 Broy./Diag. 0.40E+00 25.0 0.02284605 -4811.6395219103 6.34E-01
81 Broy./Diag. 0.40E+00 32.6 0.05423047 -4811.7900467025 -1.51E-01
82 Broy./Diag. 0.40E+00 28.0 0.03847507 -4811.7900659478 -1.92E-05
83 Broy./Diag. 0.40E+00 29.3 0.00722062 -4812.4026326506 -6.13E-01
84 Broy./Diag. 0.40E+00 27.8 0.01276357 -4812.4081991056 -5.57E-03
85 Broy./Diag. 0.40E+00 28.3 0.01550690 -4812.4082786862 -7.96E-05
86 Broy./Diag. 0.40E+00 26.8 0.01107627 -4812.5394689844 -1.31E-01
87 Broy./Diag. 0.40E+00 29.4 0.01144646 -4812.6726217079 -1.33E-01
88 Broy./Diag. 0.40E+00 27.5 0.00454798 -4812.5224037559 1.50E-01
89 Broy./Diag. 0.40E+00 30.2 0.01546586 -4812.5181567508 4.25E-03
90 Broy./Diag. 0.40E+00 27.7 0.03667462 -4812.2100011463 3.08E-01
91 Broy./Diag. 0.40E+00 29.0 0.02297147 -4812.0653774043 1.45E-01
92 Broy./Diag. 0.40E+00 27.4 0.00344045 -4811.9893949812 7.60E-02
93 Broy./Diag. 0.40E+00 29.9 0.01356584 -4811.9905315516 -1.14E-03
94 Broy./Diag. 0.40E+00 28.8 0.06117863 -4811.9237260123 6.68E-02
95 Broy./Diag. 0.40E+00 29.9 0.05333920 -4811.7428029205 1.81E-01
96 Broy./Diag. 0.40E+00 24.3 0.01114958 -4811.8289172616 -8.61E-02
97 Broy./Diag. 0.40E+00 26.3 0.01392109 -4811.8460798452 -1.72E-02
98 Broy./Diag. 0.40E+00 30.2 0.03746619 -4812.1937202522 -3.48E-01
99 Broy./Diag. 0.40E+00 30.0 0.00905858 -4812.8770459313 -6.83E-01
100 Broy./Diag. 0.40E+00 28.7 0.03455090 -4812.9732425047 -9.62E-02
Leaving inner SCF loop after reaching 100 steps.
Electronic density on regular grids: -1099.9999999958 0.0000000042
Core density on regular grids: 1099.9999999987 -0.0000000013
Total charge density on r-space grids: 0.0000000029
Total charge density g-space grids: 0.0000000029
Overlap energy of the core charge distribution: 0.00000177729021
Self energy of the core charge distribution: -6440.27732163004930
Core Hamiltonian energy: 2179.57209895788992
Hartree energy: 224.39509913069844
Exchange-correlation energy: -775.79101799931868
Dispersion energy: -1.18864222702150
Electronic entropic energy: -0.00322141605240
Fermi energy: -0.07756433991911
SCCS| Hartree energy of solute and solvent [Hartree] 225.37232295752693
SCCS| Polarisation energy [Hartree] 0.31977209935698
SCCS| [kcal/mol] 200.660
Total energy: -4812.97324250467318
*** WARNING in qs_scf.F:467 :: SCF run NOT converged ***
Integrated absolute spin density : 0.0000000000
*** WARNING in qs_scf_post_gpw.F:2124 :: Spin contamination estimate not ***
*** implemented for k-points. ***
*** WARNING in qs_scf_post_gpw.F:522 :: Localization and MO related ***
*** output not implemented for k-point calculations! ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -4812.246023135293399
*** WARNING in force_env_methods.F:342 :: To print the stress tensor ***
*** switch on the virial evaluation with the keyword: STRESS_TENSOR ***
-------- Informations at step = 4 ------------
Optimization Method = BFGS
Total Energy = -4812.2460231353
Real energy change = -0.2382811991
Predicted change in energy = -0.0226991315
Scaling factor = 0.0000000000
Step size = 0.2346429550
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 2932.893
Convergence check :
Max. step size = 0.2346429550
Conv. limit for step size = 0.0005000000
Convergence in step size = NO
RMS step size = 0.0374894065
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0211657813
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0036245495
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 5
--------------------------
Spin 1
Number of electrons: 550
Number of occupied orbitals: 550
Number of molecular orbitals: 750
Spin 2
Number of electrons: 550
Number of occupied orbitals: 550
Number of molecular orbitals: 750
Number of orbital functions: 2500
Number of independent orbital functions: 2500
Extrapolation method: initial_guess
*** WARNING in qs_initial_guess.F:262 :: User requested to restart the ***
*** wavefunction from the file named: cp2k-RESTART.wfn. This file does ***
*** not exist. Please check the existence of the file or change properly ***
*** the value of the keyword WFN_RESTART_FILE_NAME. Calculation continues ***
*** using ATOMIC GUESS. ***
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 20.1 0.19600006 -4813.1664449282 -4.81E+03
2 Broy./Diag. 0.40E+00 19.6 0.09762204 -4922.2630634604 -1.09E+02
3 Broy./Diag. 0.40E+00 20.4 0.01126351 -4815.7632731184 1.06E+02
4 Broy./Diag. 0.40E+00 19.7 0.01263250 -4814.1985430652 1.56E+00
5 Broy./Diag. 0.40E+00 29.9 0.04175622 -4809.8818691184 4.32E+00
6 Broy./Diag. 0.40E+00 28.7 0.03065277 -4801.4279784469 8.45E+00
7 Broy./Diag. 0.40E+00 23.9 0.00262241 -4801.4045929436 2.34E-02
8 Broy./Diag. 0.40E+00 27.4 0.09012196 -4801.2208966950 1.84E-01
9 Broy./Diag. 0.40E+00 25.3 0.02120228 -4800.8590823600 3.62E-01
10 Broy./Diag. 0.40E+00 24.9 0.01537798 -4800.8912333138 -3.22E-02
11 Broy./Diag. 0.40E+00 28.6 0.07369514 -4800.7863991920 1.05E-01
12 Broy./Diag. 0.40E+00 27.7 0.11997995 -4801.2727320199 -4.86E-01
13 Broy./Diag. 0.40E+00 24.1 0.04945159 -4806.2371752780 -4.96E+00
14 Broy./Diag. 0.40E+00 26.5 0.00155536 -4813.6107839467 -7.37E+00
15 Broy./Diag. 0.40E+00 30.1 0.07120925 -4812.3903673529 1.22E+00
16 Broy./Diag. 0.40E+00 30.3 0.06999302 -4809.4710748693 2.92E+00
17 Broy./Diag. 0.40E+00 27.6 0.00529478 -4809.1554086745 3.16E-01
18 Broy./Diag. 0.40E+00 28.8 0.01070974 -4809.1131042816 4.23E-02
19 Broy./Diag. 0.40E+00 27.2 0.00619866 -4809.0773489562 3.58E-02
20 Broy./Diag. 0.40E+00 29.9 0.03165092 -4808.9494345084 1.28E-01
21 Broy./Diag. 0.40E+00 27.8 0.01270759 -4808.5579406900 3.91E-01
22 Broy./Diag. 0.40E+00 31.1 0.05640159 -4808.9428991185 -3.85E-01
23 Broy./Diag. 0.40E+00 26.7 0.05580577 -4810.2451207401 -1.30E+00
24 Broy./Diag. 0.40E+00 30.5 0.02345825 -4811.7246048337 -1.48E+00
25 Broy./Diag. 0.40E+00 28.3 0.01254085 -4811.7991375682 -7.45E-02
26 Broy./Diag. 0.40E+00 32.0 0.00667996 -4812.0087523337 -2.10E-01
27 Broy./Diag. 0.40E+00 26.5 0.00574602 -4812.0005407690 8.21E-03
28 Broy./Diag. 0.40E+00 28.6 0.00251601 -4812.0564077645 -5.59E-02
29 Broy./Diag. 0.40E+00 29.8 0.05626176 -4811.9519264774 1.04E-01
30 Broy./Diag. 0.40E+00 28.1 0.00486918 -4811.7235953442 2.28E-01
31 Broy./Diag. 0.40E+00 29.8 0.05145267 -4811.7337227574 -1.01E-02
32 Broy./Diag. 0.40E+00 28.2 0.01172012 -4811.7278205978 5.90E-03
33 Broy./Diag. 0.40E+00 27.2 0.00792849 -4811.8998148854 -1.72E-01
34 Broy./Diag. 0.40E+00 29.4 0.01424706 -4812.0515018925 -1.52E-01
35 Broy./Diag. 0.40E+00 29.8 0.02989266 -4812.0624314953 -1.09E-02
36 Broy./Diag. 0.40E+00 28.1 0.00581724 -4811.6377523362 4.25E-01
37 Broy./Diag. 0.40E+00 27.3 0.00988082 -4811.5433016683 9.45E-02
38 Broy./Diag. 0.40E+00 30.0 0.04008475 -4811.9018133462 -3.59E-01
39 Broy./Diag. 0.40E+00 25.3 0.00728005 -4812.8093217575 -9.08E-01
40 Broy./Diag. 0.40E+00 30.4 0.01833390 -4812.5207941511 2.89E-01
41 Broy./Diag. 0.40E+00 28.8 0.01178428 -4812.0456429908 4.75E-01
42 Broy./Diag. 0.40E+00 25.9 0.01750372 -4812.0826413615 -3.70E-02
43 Broy./Diag. 0.40E+00 29.7 0.03290778 -4812.0966034050 -1.40E-02
44 Broy./Diag. 0.40E+00 23.6 0.00160460 -4811.7867452140 3.10E-01
45 Broy./Diag. 0.40E+00 29.9 0.03677502 -4811.9171498387 -1.30E-01
46 Broy./Diag. 0.40E+00 29.8 0.03291571 -4812.0433320233 -1.26E-01
47 Broy./Diag. 0.40E+00 30.1 0.02628889 -4811.1728910110 8.70E-01
48 Broy./Diag. 0.40E+00 30.3 0.03184322 -4811.0473553646 1.26E-01
49 Broy./Diag. 0.40E+00 29.9 0.02967757 -4811.2810017443 -2.34E-01
50 Broy./Diag. 0.40E+00 30.1 0.03652696 -4810.7791871101 5.02E-01
51 Broy./Diag. 0.40E+00 29.8 0.03163167 -4810.2908386692 4.88E-01
52 Broy./Diag. 0.40E+00 25.3 0.00458574 -4809.9742075113 3.17E-01
53 Broy./Diag. 0.40E+00 28.1 0.00606991 -4810.0669000802 -9.27E-02
54 Broy./Diag. 0.40E+00 29.8 0.03438127 -4810.2515250681 -1.85E-01
55 Broy./Diag. 0.40E+00 30.0 0.04052743 -4810.8330399086 -5.82E-01
56 Broy./Diag. 0.40E+00 25.6 0.01992509 -4811.5254458416 -6.92E-01
57 Broy./Diag. 0.40E+00 29.8 0.04168733 -4811.3106956895 2.15E-01
58 Broy./Diag. 0.40E+00 29.9 0.03711780 -4811.5071015222 -1.96E-01
59 Broy./Diag. 0.40E+00 30.4 0.02762067 -4811.3488717488 1.58E-01
60 Broy./Diag. 0.40E+00 24.7 0.00536082 -4811.4795953575 -1.31E-01
61 Broy./Diag. 0.40E+00 31.0 0.01101696 -4811.4218373992 5.78E-02
62 Broy./Diag. 0.40E+00 29.6 0.02144409 -4811.2118281062 2.10E-01
63 Broy./Diag. 0.40E+00 30.2 0.03206962 -4811.0052191670 2.07E-01
64 Broy./Diag. 0.40E+00 30.3 0.02222074 -4811.2285271935 -2.23E-01
65 Broy./Diag. 0.40E+00 27.9 0.00896892 -4811.2437852717 -1.53E-02
66 Broy./Diag. 0.40E+00 27.6 0.02626373 -4811.6001904657 -3.56E-01
67 Broy./Diag. 0.40E+00 26.7 0.03794699 -4812.0991437231 -4.99E-01
68 Broy./Diag. 0.40E+00 29.5 0.03731737 -4812.3281030490 -2.29E-01
69 Broy./Diag. 0.40E+00 30.0 0.03487908 -4812.0272911841 3.01E-01
70 Broy./Diag. 0.40E+00 29.8 0.03515193 -4812.1306131364 -1.03E-01
71 Broy./Diag. 0.40E+00 27.6 0.03166977 -4812.1342504140 -3.64E-03
72 Broy./Diag. 0.40E+00 30.4 0.02971966 -4812.6302309584 -4.96E-01
73 Broy./Diag. 0.40E+00 29.8 0.01957210 -4811.9005282151 7.30E-01
74 Broy./Diag. 0.40E+00 25.8 0.01061396 -4812.3826375526 -4.82E-01
75 Broy./Diag. 0.40E+00 24.8 0.00087245 -4812.5935827208 -2.11E-01
76 Broy./Diag. 0.40E+00 26.3 0.00228534 -4812.5276746687 6.59E-02
77 Broy./Diag. 0.40E+00 36.4 0.02671340 -4812.5787774803 -5.11E-02
78 Broy./Diag. 0.40E+00 29.4 0.01435108 -4812.9787682412 -4.00E-01
79 Broy./Diag. 0.40E+00 27.6 0.01183498 -4812.9034003497 7.54E-02
80 Broy./Diag. 0.40E+00 30.4 0.03627181 -4812.5996639439 3.04E-01
81 Broy./Diag. 0.40E+00 29.9 0.03622478 -4812.7894713025 -1.90E-01
82 Broy./Diag. 0.40E+00 28.3 0.01349250 -4813.0798525458 -2.90E-01
83 Broy./Diag. 0.40E+00 27.7 0.01621072 -4813.2490259694 -1.69E-01
84 Broy./Diag. 0.40E+00 26.2 0.01944569 -4813.2032046466 4.58E-02
85 Broy./Diag. 0.40E+00 30.1 0.03826399 -4813.5592822277 -3.56E-01
86 Broy./Diag. 0.40E+00 27.9 0.03997873 -4813.8786893047 -3.19E-01
87 Broy./Diag. 0.40E+00 30.0 0.02577177 -4813.5325069621 3.46E-01
88 Broy./Diag. 0.40E+00 30.4 0.03094067 -4813.3506694275 1.82E-01
89 Broy./Diag. 0.40E+00 29.8 0.06782852 -4814.1926040149 -8.42E-01
90 Broy./Diag. 0.40E+00 29.8 0.07611997 -4814.2367454439 -4.41E-02
91 Broy./Diag. 0.40E+00 30.2 0.03324329 -4813.3321127502 9.05E-01
92 Broy./Diag. 0.40E+00 27.7 0.00380744 -4812.9348530291 3.97E-01
93 Broy./Diag. 0.40E+00 32.3 0.02635661 -4812.8825968960 5.23E-02
94 Broy./Diag. 0.40E+00 30.0 0.03315309 -4813.2137023017 -3.31E-01
95 Broy./Diag. 0.40E+00 30.0 0.02971645 -4814.4201078537 -1.21E+00
96 Broy./Diag. 0.40E+00 27.8 0.00388561 -4813.9552589980 4.65E-01
97 Broy./Diag. 0.40E+00 28.7 0.01464511 -4813.9447443365 1.05E-02
98 Broy./Diag. 0.40E+00 25.8 0.00441833 -4813.9100377797 3.47E-02
99 Broy./Diag. 0.40E+00 25.8 0.00432753 -4813.8756337653 3.44E-02
100 Broy./Diag. 0.40E+00 29.8 0.03767355 -4813.8664095675 9.22E-03
Leaving inner SCF loop after reaching 100 steps.
Electronic density on regular grids: -1100.0000000003 -0.0000000003
Core density on regular grids: 1099.9999999987 -0.0000000013
Total charge density on r-space grids: -0.0000000016
Total charge density g-space grids: -0.0000000016
Overlap energy of the core charge distribution: 0.00000168324241
Self energy of the core charge distribution: -6440.27732163004930
Core Hamiltonian energy: 2178.99383094707537
Hartree energy: 224.18474472371975
Exchange-correlation energy: -775.91183383526527
Dispersion energy: -1.19030189770601
Electronic entropic energy: -0.00315619571056
Fermi energy: -0.07684595683279
SCCS| Hartree energy of solute and solvent [Hartree] 225.24448214319600
SCCS| Polarisation energy [Hartree] 0.33764469767606
SCCS| [kcal/mol] 211.875
Total energy: -4813.86640956752854
*** WARNING in qs_scf.F:467 :: SCF run NOT converged ***
Integrated absolute spin density : 0.0000000000
*** WARNING in qs_scf_post_gpw.F:2124 :: Spin contamination estimate not ***
*** implemented for k-points. ***
*** WARNING in qs_scf_post_gpw.F:522 :: Localization and MO related ***
*** output not implemented for k-point calculations! ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -4812.319891121934234
*** WARNING in force_env_methods.F:342 :: To print the stress tensor ***
*** switch on the virial evaluation with the keyword: STRESS_TENSOR ***
-------- Informations at step = 5 ------------
Optimization Method = BFGS
Total Energy = -4812.3198911219
Real energy change = -0.0738679866
Predicted change in energy = -0.0125512873
Scaling factor = 0.0000000000
Step size = 0.1620244650
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 2948.020
Convergence check :
Max. step size = 0.1620244650
Conv. limit for step size = 0.0005000000
Convergence in step size = NO
RMS step size = 0.0304329413
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0272903401
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0037225137
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 6
--------------------------
Step is scaled; Scaling factor = 0.80601
Spin 1
Number of electrons: 550
Number of occupied orbitals: 550
Number of molecular orbitals: 750
Spin 2
Number of electrons: 550
Number of occupied orbitals: 550
Number of molecular orbitals: 750
Number of orbital functions: 2500
Number of independent orbital functions: 2500
Extrapolation method: initial_guess
*** WARNING in qs_initial_guess.F:262 :: User requested to restart the ***
*** wavefunction from the file named: cp2k-RESTART.wfn. This file does ***
*** not exist. Please check the existence of the file or change properly ***
*** the value of the keyword WFN_RESTART_FILE_NAME. Calculation continues ***
*** using ATOMIC GUESS. ***
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 20.1 0.18804076 -4813.1865024636 -4.81E+03
2 Broy./Diag. 0.40E+00 20.2 0.09721017 -4922.1274224530 -1.09E+02
3 Broy./Diag. 0.40E+00 20.3 0.01107881 -4815.8369861429 1.06E+02
4 Broy./Diag. 0.40E+00 19.8 0.01283115 -4814.1606988201 1.68E+00
5 Broy./Diag. 0.40E+00 29.6 0.04193104 -4809.9314058652 4.23E+00
6 Broy./Diag. 0.40E+00 24.8 0.00329370 -4801.7530937403 8.18E+00
7 Broy./Diag. 0.40E+00 30.2 0.01535621 -4801.7612533945 -8.16E-03
8 Broy./Diag. 0.40E+00 24.7 0.01022420 -4801.7527743278 8.48E-03
9 Broy./Diag. 0.40E+00 30.1 0.09874298 -4801.3413849649 4.11E-01
10 Broy./Diag. 0.40E+00 28.0 0.08479466 -4800.6938856307 6.47E-01
11 Broy./Diag. 0.40E+00 27.0 0.01056318 -4801.8136758924 -1.12E+00
12 Broy./Diag. 0.40E+00 26.4 0.03711905 -4802.5502701917 -7.37E-01
13 Broy./Diag. 0.40E+00 30.4 0.01603522 -4805.8465716989 -3.30E+00
14 Broy./Diag. 0.40E+00 26.0 0.00645504 -4808.7248216690 -2.88E+00
15 Broy./Diag. 0.40E+00 30.0 0.06963622 -4809.6102799567 -8.85E-01
16 Broy./Diag. 0.40E+00 28.2 0.05892387 -4809.6240519272 -1.38E-02
17 Broy./Diag. 0.40E+00 29.7 0.03501086 -4810.6645733676 -1.04E+00
18 Broy./Diag. 0.40E+00 25.0 0.00575436 -4810.1391409078 5.25E-01
19 Broy./Diag. 0.40E+00 29.9 0.02215168 -4810.0757889699 6.34E-02
20 Broy./Diag. 0.40E+00 30.2 0.03097966 -4809.7361524816 3.40E-01
21 Broy./Diag. 0.40E+00 30.0 0.03723479 -4809.7318773080 4.28E-03
22 Broy./Diag. 0.40E+00 30.4 0.03604122 -4811.3009383067 -1.57E+00
23 Broy./Diag. 0.40E+00 25.0 0.02902421 -4815.2207120921 -3.92E+00
24 Broy./Diag. 0.40E+00 29.8 0.00950304 -4815.9818030850 -7.61E-01
25 Broy./Diag. 0.40E+00 31.7 0.08796953 -4815.2341656113 7.48E-01
26 Broy./Diag. 0.40E+00 30.0 0.09016780 -4813.4876824094 1.75E+00
27 Broy./Diag. 0.40E+00 26.2 0.01261911 -4813.3854393051 1.02E-01
28 Broy./Diag. 0.40E+00 27.5 0.00851857 -4813.6562329162 -2.71E-01
29 Broy./Diag. 0.40E+00 30.4 0.03832721 -4813.4985201742 1.58E-01
30 Broy./Diag. 0.40E+00 25.9 0.02948743 -4812.7337195926 7.65E-01
31 Broy./Diag. 0.40E+00 29.7 0.03402313 -4813.0131962913 -2.79E-01
32 Broy./Diag. 0.40E+00 30.2 0.03988933 -4813.2495745079 -2.36E-01
33 Broy./Diag. 0.40E+00 30.1 0.03914921 -4816.7623350987 -3.51E+00
34 Broy./Diag. 0.40E+00 25.9 0.00904423 -4814.2790997022 2.48E+00
35 Broy./Diag. 0.40E+00 28.8 0.01210314 -4814.3876357892 -1.09E-01
36 Broy./Diag. 0.40E+00 29.9 0.03773025 -4814.3658443520 2.18E-02
37 Broy./Diag. 0.40E+00 30.3 0.05556919 -4814.3148733971 5.10E-02
38 Broy./Diag. 0.40E+00 30.6 0.03855542 -4814.9682320399 -6.53E-01
39 Broy./Diag. 0.40E+00 30.4 0.02448532 -4815.7130282594 -7.45E-01
40 Broy./Diag. 0.40E+00 30.5 0.03448943 -4816.0324615553 -3.19E-01
41 Broy./Diag. 0.40E+00 32.2 0.05183248 -4816.2419718775 -2.10E-01
42 Broy./Diag. 0.40E+00 29.8 0.05494863 -4815.4267427510 8.15E-01
43 Broy./Diag. 0.40E+00 29.6 0.02983878 -4817.6474829687 -2.22E+00
44 Broy./Diag. 0.40E+00 26.5 0.01036194 -4816.3217419488 1.33E+00
45 Broy./Diag. 0.40E+00 30.3 0.03039943 -4816.1929676573 1.29E-01
46 Broy./Diag. 0.40E+00 29.2 0.03976327 -4816.2871170936 -9.41E-02
47 Broy./Diag. 0.40E+00 30.2 0.04743003 -4816.9295601826 -6.42E-01
48 Broy./Diag. 0.40E+00 29.7 0.05860350 -4816.9046995095 2.49E-02
49 Broy./Diag. 0.40E+00 26.5 0.05471873 -4817.2023369095 -2.98E-01
50 Broy./Diag. 0.40E+00 25.4 0.15587693 -4816.6222645526 5.80E-01
51 Broy./Diag. 0.40E+00 38.5 0.18578223 -4816.7559593412 -1.34E-01
52 Broy./Diag. 0.40E+00 41.1 0.07998728 -4813.9785156371 2.78E+00
53 Broy./Diag. 0.40E+00 29.8 0.08548249 -4813.3541670478 6.24E-01
54 Broy./Diag. 0.40E+00 25.3 0.03763682 -4813.3873392377 -3.32E-02
55 Broy./Diag. 0.40E+00 30.1 0.20531307 -4813.9053796820 -5.18E-01
56 Broy./Diag. 0.40E+00 29.7 0.02609143 -4813.4470737003 4.58E-01
57 Broy./Diag. 0.40E+00 30.2 0.03561092 -4812.0708611225 1.38E+00
58 Broy./Diag. 0.40E+00 28.6 0.01859325 -4811.6751015128 3.96E-01
59 Broy./Diag. 0.40E+00 24.7 0.00384476 -4811.8472335053 -1.72E-01
60 Broy./Diag. 0.40E+00 25.2 0.00456788 -4811.9162502246 -6.90E-02
61 Broy./Diag. 0.40E+00 28.6 0.03003169 -4811.8900053712 2.62E-02
62 Broy./Diag. 0.40E+00 31.6 0.05939710 -4811.7838812423 1.06E-01
63 Broy./Diag. 0.40E+00 29.0 0.00619635 -4811.8800051225 -9.61E-02
64 Broy./Diag. 0.40E+00 29.7 0.05864431 -4811.5476173212 3.32E-01
65 Broy./Diag. 0.40E+00 29.3 0.03649387 -4811.4239597186 1.24E-01
66 Broy./Diag. 0.40E+00 30.4 0.01699866 -4811.8143932116 -3.90E-01
67 Broy./Diag. 0.40E+00 26.4 0.02495625 -4811.8269368762 -1.25E-02
68 Broy./Diag. 0.40E+00 26.9 0.00912057 -4812.2105225364 -3.84E-01
69 Broy./Diag. 0.40E+00 30.1 0.03844915 -4812.1906128272 1.99E-02
70 Broy./Diag. 0.40E+00 29.8 0.01630776 -4811.6315174071 5.59E-01
71 Broy./Diag. 0.40E+00 25.7 0.00213014 -4811.8099998746 -1.78E-01
72 Broy./Diag. 0.40E+00 28.2 0.03053518 -4811.9761698707 -1.66E-01
73 Broy./Diag. 0.40E+00 27.7 0.02351660 -4812.2707057422 -2.95E-01
74 Broy./Diag. 0.40E+00 30.1 0.03557717 -4811.8416497711 4.29E-01
75 Broy./Diag. 0.40E+00 25.4 0.00119682 -4811.8872371416 -4.56E-02
76 Broy./Diag. 0.40E+00 29.0 0.01515651 -4811.8164689285 7.08E-02
77 Broy./Diag. 0.40E+00 27.4 0.01541343 -4811.7503439425 6.61E-02
78 Broy./Diag. 0.40E+00 26.3 0.02324022 -4812.0117989749 -2.61E-01
79 Broy./Diag. 0.40E+00 30.0 0.02258688 -4812.0424454972 -3.06E-02
80 Broy./Diag. 0.40E+00 26.0 0.00446526 -4811.9812492830 6.12E-02
81 Broy./Diag. 0.40E+00 26.7 0.00605839 -4811.9302598155 5.10E-02
82 Broy./Diag. 0.40E+00 24.3 0.00184604 -4812.0352678322 -1.05E-01
83 Broy./Diag. 0.40E+00 30.0 0.03998967 -4812.2721175356 -2.37E-01
84 Broy./Diag. 0.40E+00 29.9 0.03599320 -4813.4511464871 -1.18E+00
85 Broy./Diag. 0.40E+00 29.4 0.03642232 -4812.9910567739 4.60E-01
86 Broy./Diag. 0.40E+00 29.9 0.03530555 -4813.9727512365 -9.82E-01
87 Broy./Diag. 0.40E+00 29.4 0.01533168 -4813.7477451693 2.25E-01
88 Broy./Diag. 0.40E+00 28.9 0.02053364 -4813.4883032747 2.59E-01
89 Broy./Diag. 0.40E+00 26.6 0.01312444 -4813.6815607144 -1.93E-01
90 Broy./Diag. 0.40E+00 32.8 0.03755652 -4813.5055684247 1.76E-01
91 Broy./Diag. 0.40E+00 27.1 0.03609014 -4813.0150166853 4.91E-01
92 Broy./Diag. 0.40E+00 27.0 0.02553712 -4812.7975765231 2.17E-01
93 Broy./Diag. 0.40E+00 26.4 0.00949921 -4811.6842833771 1.11E+00
94 Broy./Diag. 0.40E+00 29.9 0.02896900 -4811.6145254603 6.98E-02
95 Broy./Diag. 0.40E+00 24.1 0.00089160 -4811.3284723735 2.86E-01
96 Broy./Diag. 0.40E+00 30.1 0.03554050 -4811.2331533289 9.53E-02
97 Broy./Diag. 0.40E+00 29.9 0.03103773 -4810.8276373470 4.06E-01
98 Broy./Diag. 0.40E+00 24.7 0.00189556 -4810.4587924627 3.69E-01
99 Broy./Diag. 0.40E+00 29.3 0.03397433 -4810.5515645869 -9.28E-02
100 Broy./Diag. 0.40E+00 23.8 0.00468276 -4810.6871381672 -1.36E-01
Leaving inner SCF loop after reaching 100 steps.
Electronic density on regular grids: -1100.0000000008 -0.0000000008
Core density on regular grids: 1099.9999999987 -0.0000000013
Total charge density on r-space grids: -0.0000000022
Total charge density g-space grids: -0.0000000022
Overlap energy of the core charge distribution: 0.00000233253737
Self energy of the core charge distribution: -6440.27732163004930
Core Hamiltonian energy: 2181.47736572490567
Hartree energy: 224.39904416762829
Exchange-correlation energy: -775.83846943454705
Dispersion energy: -1.19381913324804
Electronic entropic energy: -0.00317673942157
Fermi energy: -0.07913123053543
SCCS| Hartree energy of solute and solvent [Hartree] 226.79049853629678
SCCS| Polarisation energy [Hartree] 0.74923682167549
SCCS| [kcal/mol] 470.153
Total energy: -4810.68713816718173
*** WARNING in qs_scf.F:467 :: SCF run NOT converged ***
Integrated absolute spin density : 0.0000000000
*** WARNING in qs_scf_post_gpw.F:2124 :: Spin contamination estimate not ***
*** implemented for k-points. ***
*** WARNING in qs_scf_post_gpw.F:522 :: Localization and MO related ***
*** output not implemented for k-point calculations! ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -4812.368471875539399
*** WARNING in force_env_methods.F:342 :: To print the stress tensor ***
*** switch on the virial evaluation with the keyword: STRESS_TENSOR ***
-------- Informations at step = 6 ------------
Optimization Method = BFGS
Total Energy = -4812.3684718755
Real energy change = -0.0485807536
Predicted change in energy = -0.0279005710
Scaling factor = 0.8060104221
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 2957.727
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0005000000
Convergence in step size = NO
RMS step size = 0.0665811806
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0327488414
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0055686035
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 7
--------------------------
Spin 1
Number of electrons: 550
Number of occupied orbitals: 550
Number of molecular orbitals: 750
Spin 2
Number of electrons: 550
Number of occupied orbitals: 550
Number of molecular orbitals: 750
Number of orbital functions: 2500
Number of independent orbital functions: 2500
Extrapolation method: initial_guess
*** WARNING in qs_initial_guess.F:262 :: User requested to restart the ***
*** wavefunction from the file named: cp2k-RESTART.wfn. This file does ***
*** not exist. Please check the existence of the file or change properly ***
*** the value of the keyword WFN_RESTART_FILE_NAME. Calculation continues ***
*** using ATOMIC GUESS. ***
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 20.1 0.18603304 -4813.1849318611 -4.81E+03
2 Broy./Diag. 0.40E+00 19.4 0.09722183 -4922.3005948701 -1.09E+02
3 Broy./Diag. 0.40E+00 19.7 0.01092879 -4815.7949860858 1.07E+02
4 Broy./Diag. 0.40E+00 19.7 0.01251341 -4814.1966468870 1.60E+00
5 Broy./Diag. 0.40E+00 29.6 0.04162667 -4809.8703329438 4.33E+00
6 Broy./Diag. 0.40E+00 26.2 0.00094940 -4801.0811261413 8.79E+00
7 Broy./Diag. 0.40E+00 30.4 0.03080952 -4801.0302098206 5.09E-02
8 Broy./Diag. 0.40E+00 28.9 0.13477951 -4800.7209566073 3.09E-01
9 Broy./Diag. 0.40E+00 29.7 0.13547808 -4801.7694946089 -1.05E+00
10 Broy./Diag. 0.40E+00 26.0 0.00505663 -4802.0073812298 -2.38E-01
11 Broy./Diag. 0.40E+00 24.5 0.01356294 -4802.0003830349 7.00E-03
12 Broy./Diag. 0.40E+00 27.4 0.01848636 -4802.3054797478 -3.05E-01
13 Broy./Diag. 0.40E+00 29.9 0.02152381 -4804.2910134302 -1.99E+00
14 Broy./Diag. 0.40E+00 25.2 0.00740868 -4807.8794010934 -3.59E+00
15 Broy./Diag. 0.40E+00 29.1 0.02547712 -4809.2161935440 -1.34E+00
16 Broy./Diag. 0.40E+00 30.2 0.02271668 -4809.2097718363 6.42E-03
17 Broy./Diag. 0.40E+00 29.7 0.02909783 -4808.3617767896 8.48E-01
18 Broy./Diag. 0.40E+00 30.1 0.02253734 -4807.8890726391 4.73E-01
19 Broy./Diag. 0.40E+00 29.0 0.03140779 -4808.0614166331 -1.72E-01
20 Broy./Diag. 0.40E+00 29.7 0.01045818 -4809.0988000435 -1.04E+00
21 Broy./Diag. 0.40E+00 31.5 0.00884544 -4809.1110240552 -1.22E-02
22 Broy./Diag. 0.40E+00 39.8 0.04159843 -4810.1920972402 -1.08E+00
23 Broy./Diag. 0.40E+00 29.9 0.03308522 -4814.0065816088 -3.81E+00
24 Broy./Diag. 0.40E+00 28.2 0.02953343 -4814.6731525681 -6.67E-01
25 Broy./Diag. 0.40E+00 30.1 0.03679297 -4816.2288469677 -1.56E+00
26 Broy./Diag. 0.40E+00 30.2 0.07398692 -4819.2982766064 -3.07E+00
27 Broy./Diag. 0.40E+00 29.9 0.07769468 -4814.2866789485 5.01E+00
28 Broy./Diag. 0.40E+00 30.0 0.00589112 -4814.1625342292 1.24E-01
29 Broy./Diag. 0.40E+00 29.9 0.03248358 -4813.9562965502 2.06E-01
30 Broy./Diag. 0.40E+00 30.0 0.02691942 -4813.8685249842 8.78E-02
31 Broy./Diag. 0.40E+00 25.2 0.02202900 -4813.2026448598 6.66E-01
32 Broy./Diag. 0.40E+00 30.3 0.04382295 -4812.1076275330 1.10E+00
33 Broy./Diag. 0.40E+00 27.0 0.04003439 -4812.3254427005 -2.18E-01
34 Broy./Diag. 0.40E+00 30.3 0.04408748 -4812.3715542506 -4.61E-02
35 Broy./Diag. 0.40E+00 29.9 0.04139862 -4812.6876215071 -3.16E-01
36 Broy./Diag. 0.40E+00 29.9 0.03553504 -4813.7567675541 -1.07E+00
37 Broy./Diag. 0.40E+00 29.8 0.04559111 -4811.4017455223 2.36E+00
38 Broy./Diag. 0.40E+00 22.3 0.00278369 -4810.7836933549 6.18E-01
39 Broy./Diag. 0.40E+00 28.0 0.03196731 -4810.9840215322 -2.00E-01
40 Broy./Diag. 0.40E+00 30.6 0.03351013 -4811.5132220948 -5.29E-01
41 Broy./Diag. 0.40E+00 30.1 0.05620295 -4811.6841789755 -1.71E-01
42 Broy./Diag. 0.40E+00 32.2 0.03632998 -4814.3610389240 -2.68E+00
43 Broy./Diag. 0.40E+00 27.4 0.01719958 -4813.5645650582 7.96E-01
44 Broy./Diag. 0.40E+00 27.4 0.01278721 -4813.9813107339 -4.17E-01
45 Broy./Diag. 0.40E+00 29.6 0.04370906 -4814.6258261029 -6.45E-01
46 Broy./Diag. 0.40E+00 30.0 0.03402532 -4815.8236753548 -1.20E+00
47 Broy./Diag. 0.40E+00 30.4 0.03554910 -4815.1135746220 7.10E-01
48 Broy./Diag. 0.40E+00 26.9 0.03529246 -4814.2529969877 8.61E-01
49 Broy./Diag. 0.40E+00 30.2 0.05624367 -4815.1046383551 -8.52E-01
50 Broy./Diag. 0.40E+00 30.6 0.05517030 -4814.8411768949 2.63E-01
51 Broy./Diag. 0.40E+00 29.3 0.03455388 -4814.6307829464 2.10E-01
52 Broy./Diag. 0.40E+00 29.9 0.02578802 -4814.9499572305 -3.19E-01
53 Broy./Diag. 0.40E+00 25.8 0.00963152 -4814.1271277746 8.23E-01
54 Broy./Diag. 0.40E+00 33.5 0.02096223 -4814.0681215651 5.90E-02
55 Broy./Diag. 0.40E+00 25.1 0.00731773 -4813.7524125694 3.16E-01
56 Broy./Diag. 0.40E+00 30.0 0.03626553 -4813.6931137791 5.93E-02
57 Broy./Diag. 0.40E+00 28.9 0.03103463 -4813.5694367192 1.24E-01
58 Broy./Diag. 0.40E+00 30.2 0.03870785 -4813.2625790589 3.07E-01
59 Broy./Diag. 0.40E+00 27.6 0.00494987 -4813.4011258123 -1.39E-01
60 Broy./Diag. 0.40E+00 31.2 0.04092350 -4812.9829133868 4.18E-01
61 Broy./Diag. 0.40E+00 26.8 0.02817366 -4812.3193763328 6.64E-01
62 Broy./Diag. 0.40E+00 30.5 0.03764629 -4812.9002656985 -5.81E-01
63 Broy./Diag. 0.40E+00 30.1 0.02969870 -4812.5493886920 3.51E-01
64 Broy./Diag. 0.40E+00 23.7 0.00659296 -4812.3539215557 1.95E-01
65 Broy./Diag. 0.40E+00 30.3 0.03615450 -4812.5197878587 -1.66E-01
66 Broy./Diag. 0.40E+00 30.8 0.03646989 -4813.1764059716 -6.57E-01
67 Broy./Diag. 0.40E+00 29.6 0.03847668 -4812.4363711522 7.40E-01
68 Broy./Diag. 0.40E+00 25.6 0.00764291 -4813.3338976145 -8.98E-01
69 Broy./Diag. 0.40E+00 25.7 0.00714581 -4813.4975191698 -1.64E-01
70 Broy./Diag. 0.40E+00 25.0 0.00438213 -4813.4504346428 4.71E-02
71 Broy./Diag. 0.40E+00 30.4 0.02678186 -4813.2716324564 1.79E-01
72 Broy./Diag. 0.40E+00 30.0 0.02159646 -4813.4282823033 -1.57E-01
73 Broy./Diag. 0.40E+00 24.7 0.01150095 -4813.6437736164 -2.15E-01
74 Broy./Diag. 0.40E+00 30.1 0.01163453 -4813.1712657034 4.73E-01
75 Broy./Diag. 0.40E+00 29.6 0.01794197 -4812.7349315910 4.36E-01
76 Broy./Diag. 0.40E+00 28.9 0.01188169 -4812.7516762449 -1.67E-02
77 Broy./Diag. 0.40E+00 26.2 0.02561292 -4812.6750455538 7.66E-02
78 Broy./Diag. 0.40E+00 27.0 0.01308802 -4813.0413537230 -3.66E-01
79 Broy./Diag. 0.40E+00 26.1 0.00954505 -4813.3468711275 -3.06E-01
80 Broy./Diag. 0.40E+00 24.2 0.00543065 -4813.4629565450 -1.16E-01
81 Broy./Diag. 0.40E+00 28.0 0.01641497 -4813.4335084066 2.94E-02
82 Broy./Diag. 0.40E+00 29.3 0.00506490 -4812.9904433819 4.43E-01
83 Broy./Diag. 0.40E+00 26.5 0.01493562 -4812.9870216585 3.42E-03
84 Broy./Diag. 0.40E+00 29.6 0.01732158 -4813.2595276402 -2.73E-01
85 Broy./Diag. 0.40E+00 24.2 0.00429505 -4812.9659796887 2.94E-01
86 Broy./Diag. 0.40E+00 26.9 0.01515187 -4813.0635280514 -9.75E-02
87 Broy./Diag. 0.40E+00 27.4 0.00793176 -4813.2939963748 -2.30E-01
88 Broy./Diag. 0.40E+00 26.4 0.01398051 -4813.4126602429 -1.19E-01
89 Broy./Diag. 0.40E+00 24.8 0.01489077 -4813.1332927932 2.79E-01
90 Broy./Diag. 0.40E+00 24.5 0.00209730 -4813.2884949318 -1.55E-01
91 Broy./Diag. 0.40E+00 23.1 0.00024437 -4813.3368712558 -4.84E-02
92 Broy./Diag. 0.40E+00 29.9 0.03547361 -4813.2556724483 8.12E-02
93 Broy./Diag. 0.40E+00 27.6 0.00354130 -4813.0686578875 1.87E-01
94 Broy./Diag. 0.40E+00 33.0 0.02731090 -4813.3002562355 -2.32E-01
95 Broy./Diag. 0.40E+00 23.6 0.00475697 -4813.5974684724 -2.97E-01
96 Broy./Diag. 0.40E+00 24.2 0.00247273 -4813.1919813725 4.05E-01
97 Broy./Diag. 0.40E+00 24.1 0.00724641 -4813.0427703501 1.49E-01
98 Broy./Diag. 0.40E+00 21.7 0.00365313 -4813.0448342255 -2.06E-03
99 Broy./Diag. 0.40E+00 20.3 0.00122601 -4813.0414266717 3.41E-03
100 Broy./Diag. 0.40E+00 22.5 0.00061541 -4813.0503675905 -8.94E-03
Leaving inner SCF loop after reaching 100 steps.
Electronic density on regular grids: -1100.0000000005 -0.0000000005
Core density on regular grids: 1099.9999999987 -0.0000000013
Total charge density on r-space grids: -0.0000000018
Total charge density g-space grids: -0.0000000018
Overlap energy of the core charge distribution: 0.00000165542348
Self energy of the core charge distribution: -6440.27732163004930
Core Hamiltonian energy: 2179.50060086037092
Hartree energy: 224.61822735735228
Exchange-correlation energy: -775.69381085963448
Dispersion energy: -1.19159353606394
Electronic entropic energy: -0.00316860952141
Fermi energy: -0.07855838555168
SCCS| Hartree energy of solute and solvent [Hartree] 224.61926566652681
SCCS| Polarisation energy [Hartree] -0.00330136832297
SCCS| [kcal/mol] -2.072
Total energy: -4813.05036759052928
*** WARNING in qs_scf.F:467 :: SCF run NOT converged ***
Integrated absolute spin density : 0.0000000000
*** WARNING in qs_scf_post_gpw.F:2124 :: Spin contamination estimate not ***
*** implemented for k-points. ***
*** WARNING in qs_scf_post_gpw.F:522 :: Localization and MO related ***
*** output not implemented for k-point calculations! ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -4812.397378677812412
*** WARNING in force_env_methods.F:342 :: To print the stress tensor ***
*** switch on the virial evaluation with the keyword: STRESS_TENSOR ***
-------- Informations at step = 7 ------------
Optimization Method = BFGS
Total Energy = -4812.3973786778
Real energy change = -0.0289068023
Predicted change in energy = -0.0275141167
Scaling factor = 0.8060104221
Step size = 0.2751437444
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 2907.653
Convergence check :
Max. step size = 0.2751437444
Conv. limit for step size = 0.0005000000
Convergence in step size = NO
RMS step size = 0.0398716346
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0254111615
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0031095727
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 8
--------------------------
Spin 1
Number of electrons: 550
Number of occupied orbitals: 550
Number of molecular orbitals: 750
Spin 2
Number of electrons: 550
Number of occupied orbitals: 550
Number of molecular orbitals: 750
Number of orbital functions: 2500
Number of independent orbital functions: 2500
Extrapolation method: initial_guess
*** WARNING in qs_initial_guess.F:262 :: User requested to restart the ***
*** wavefunction from the file named: cp2k-RESTART.wfn. This file does ***
*** not exist. Please check the existence of the file or change properly ***
*** the value of the keyword WFN_RESTART_FILE_NAME. Calculation continues ***
*** using ATOMIC GUESS. ***
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 19.8 0.18638989 -4813.1858653840 -4.81E+03
2 Broy./Diag. 0.40E+00 20.2 0.09705461 -4922.2828236853 -1.09E+02
3 Broy./Diag. 0.40E+00 19.7 0.01120453 -4815.8093484616 1.06E+02
4 Broy./Diag. 0.40E+00 19.5 0.01262136 -4814.1971519547 1.61E+00
5 Broy./Diag. 0.40E+00 29.7 0.04184355 -4809.9487049610 4.25E+00
6 Broy./Diag. 0.40E+00 26.9 0.02209860 -4801.7287455259 8.22E+00
7 Broy./Diag. 0.40E+00 29.4 0.04487829 -4801.6435847342 8.52E-02
8 Broy./Diag. 0.40E+00 22.2 0.00084056 -4801.5062730292 1.37E-01
9 Broy./Diag. 0.40E+00 25.9 0.00712582 -4801.5854215801 -7.91E-02
10 Broy./Diag. 0.40E+00 24.9 0.02226080 -4801.8652910966 -2.80E-01
11 Broy./Diag. 0.40E+00 29.5 0.02262883 -4802.0929523109 -2.28E-01
12 Broy./Diag. 0.40E+00 27.1 0.03618832 -4801.9697544044 1.23E-01
13 Broy./Diag. 0.40E+00 22.7 0.04679468 -4806.0098259403 -4.04E+00
14 Broy./Diag. 0.40E+00 29.6 0.03953223 -4813.8386345919 -7.83E+00
15 Broy./Diag. 0.40E+00 28.6 0.01582792 -4811.1402160388 2.70E+00
16 Broy./Diag. 0.40E+00 26.5 0.01155728 -4811.1427222376 -2.51E-03
17 Broy./Diag. 0.40E+00 27.2 0.01250341 -4811.2390066300 -9.63E-02
18 Broy./Diag. 0.40E+00 22.5 0.00257222 -4811.5142440383 -2.75E-01
19 Broy./Diag. 0.40E+00 23.4 0.00683680 -4811.5235378081 -9.29E-03
20 Broy./Diag. 0.40E+00 26.7 0.00717922 -4811.4593863956 6.42E-02
21 Broy./Diag. 0.40E+00 27.1 0.00714042 -4811.3922024969 6.72E-02
22 Broy./Diag. 0.40E+00 27.4 0.03735343 -4811.4096294165 -1.74E-02
23 Broy./Diag. 0.40E+00 30.7 0.01812372 -4811.5001975077 -9.06E-02
24 Broy./Diag. 0.40E+00 30.1 0.02981527 -4811.6153491449 -1.15E-01
25 Broy./Diag. 0.40E+00 29.7 0.04320373 -4811.4692196739 1.46E-01
26 Broy./Diag. 0.40E+00 30.1 0.04529904 -4810.7267914421 7.42E-01
27 Broy./Diag. 0.40E+00 25.8 0.03351004 -4811.0256993072 -2.99E-01
28 Broy./Diag. 0.40E+00 26.8 0.00526228 -4811.3561400834 -3.30E-01
29 Broy./Diag. 0.40E+00 28.2 0.02294323 -4811.2131511277 1.43E-01
30 Broy./Diag. 0.40E+00 23.2 0.02855068 -4811.1205922580 9.26E-02
31 Broy./Diag. 0.40E+00 29.6 0.03485872 -4810.9972866684 1.23E-01
32 Broy./Diag. 0.40E+00 22.8 0.03562802 -4810.2613952511 7.36E-01
33 Broy./Diag. 0.40E+00 29.9 0.03673749 -4810.4903580203 -2.29E-01
34 Broy./Diag. 0.40E+00 29.3 0.04141969 -4809.4262153663 1.06E+00
35 Broy./Diag. 0.40E+00 30.1 0.04370006 -4809.3755137752 5.07E-02
36 Broy./Diag. 0.40E+00 29.6 0.02464632 -4808.8834506460 4.92E-01
37 Broy./Diag. 0.40E+00 27.7 0.03123886 -4808.6317630113 2.52E-01
38 Broy./Diag. 0.40E+00 29.9 0.03271619 -4808.9060210047 -2.74E-01
39 Broy./Diag. 0.40E+00 29.5 0.04184236 -4809.0131811164 -1.07E-01
40 Broy./Diag. 0.40E+00 27.3 0.04074358 -4810.2826657859 -1.27E+00
41 Broy./Diag. 0.40E+00 28.3 0.02655840 -4810.9460896648 -6.63E-01
42 Broy./Diag. 0.40E+00 29.6 0.03477668 -4810.7085191816 2.38E-01
43 Broy./Diag. 0.40E+00 30.3 0.03257616 -4811.0271220093 -3.19E-01
44 Broy./Diag. 0.40E+00 27.5 0.03045659 -4810.6101359493 4.17E-01
45 Broy./Diag. 0.40E+00 28.1 0.02080436 -4810.8597468902 -2.50E-01
46 Broy./Diag. 0.40E+00 29.6 0.01679402 -4810.7517261785 1.08E-01
47 Broy./Diag. 0.40E+00 27.3 0.01894136 -4810.7495794634 2.15E-03
48 Broy./Diag. 0.40E+00 24.6 0.00299371 -4810.2589353930 4.91E-01
49 Broy./Diag. 0.40E+00 23.8 0.00048531 -4810.3141739873 -5.52E-02
50 Broy./Diag. 0.40E+00 27.1 0.00914567 -4810.2760852457 3.81E-02
51 Broy./Diag. 0.40E+00 27.1 0.00768470 -4810.2339456596 4.21E-02
52 Broy./Diag. 0.40E+00 27.2 0.00667509 -4810.2683009331 -3.44E-02
53 Broy./Diag. 0.40E+00 28.9 0.05862046 -4810.1758814420 9.24E-02
54 Broy./Diag. 0.40E+00 29.6 0.06557592 -4810.0252849395 1.51E-01
55 Broy./Diag. 0.40E+00 29.6 0.06587905 -4810.5631386084 -5.38E-01
56 Broy./Diag. 0.40E+00 29.8 0.03722525 -4812.1427327408 -1.58E+00
57 Broy./Diag. 0.40E+00 24.0 0.00302627 -4811.5684583216 5.74E-01
58 Broy./Diag. 0.40E+00 30.5 0.05993245 -4811.5501135833 1.83E-02
59 Broy./Diag. 0.40E+00 29.3 0.05887427 -4811.3591164092 1.91E-01
60 Broy./Diag. 0.40E+00 28.7 0.05878621 -4811.4033175441 -4.42E-02
61 Broy./Diag. 0.40E+00 29.6 0.04393849 -4811.9930810838 -5.90E-01
62 Broy./Diag. 0.40E+00 27.4 0.01810418 -4811.8487833445 1.44E-01
63 Broy./Diag. 0.40E+00 27.9 0.02201346 -4812.0156810126 -1.67E-01
64 Broy./Diag. 0.40E+00 27.8 0.05460941 -4812.1080337474 -9.24E-02
65 Broy./Diag. 0.40E+00 27.8 0.04551680 -4812.4206081312 -3.13E-01
66 Broy./Diag. 0.40E+00 27.5 0.04976080 -4813.4283212797 -1.01E+00
67 Broy./Diag. 0.40E+00 27.2 0.01669794 -4814.2072351236 -7.79E-01
68 Broy./Diag. 0.40E+00 30.0 0.06363855 -4814.0295791555 1.78E-01
69 Broy./Diag. 0.40E+00 29.5 0.02290287 -4813.9623106237 6.73E-02
70 Broy./Diag. 0.40E+00 27.9 0.03500206 -4814.3448303894 -3.83E-01
71 Broy./Diag. 0.40E+00 29.6 0.03397499 -4814.9201421664 -5.75E-01
72 Broy./Diag. 0.40E+00 29.7 0.03409907 -4814.6636338998 2.57E-01
73 Broy./Diag. 0.40E+00 28.7 0.03449391 -4813.9275434090 7.36E-01
74 Broy./Diag. 0.40E+00 29.1 0.03518752 -4814.1935740766 -2.66E-01
75 Broy./Diag. 0.40E+00 25.7 0.02857694 -4815.3242731605 -1.13E+00
76 Broy./Diag. 0.40E+00 29.8 0.02195176 -4815.2889313939 3.53E-02
77 Broy./Diag. 0.40E+00 29.6 0.03165561 -4814.4053838359 8.84E-01
78 Broy./Diag. 0.40E+00 28.0 0.01002971 -4813.2887264576 1.12E+00
79 Broy./Diag. 0.40E+00 29.8 0.03400694 -4813.0151407045 2.74E-01
80 Broy./Diag. 0.40E+00 29.5 0.03575863 -4812.4770609696 5.38E-01
81 Broy./Diag. 0.40E+00 30.0 0.03507435 -4812.5844945941 -1.07E-01
82 Broy./Diag. 0.40E+00 30.0 0.03247599 -4812.5034126932 8.11E-02
83 Broy./Diag. 0.40E+00 29.8 0.03093994 -4812.4114706838 9.19E-02
84 Broy./Diag. 0.40E+00 27.4 0.01644632 -4811.8928485418 5.19E-01
85 Broy./Diag. 0.40E+00 25.3 0.03270235 -4812.1595121231 -2.67E-01
86 Broy./Diag. 0.40E+00 29.4 0.02408663 -4812.3840847690 -2.25E-01
87 Broy./Diag. 0.40E+00 29.7 0.02363213 -4811.5127715289 8.71E-01
88 Broy./Diag. 0.40E+00 29.9 0.02672106 -4811.0706634801 4.42E-01
89 Broy./Diag. 0.40E+00 27.4 0.01400178 -4810.7535480798 3.17E-01
90 Broy./Diag. 0.40E+00 29.4 0.03046601 -4811.0883730611 -3.35E-01
91 Broy./Diag. 0.40E+00 30.0 0.03790209 -4811.3305023496 -2.42E-01
92 Broy./Diag. 0.40E+00 25.8 0.02452148 -4811.2435539934 8.69E-02
93 Broy./Diag. 0.40E+00 29.9 0.03335898 -4811.8302729522 -5.87E-01
94 Broy./Diag. 0.40E+00 25.9 0.00914903 -4811.6655972950 1.65E-01
95 Broy./Diag. 0.40E+00 28.1 0.01453488 -4811.7641736098 -9.86E-02
96 Broy./Diag. 0.40E+00 29.3 0.02490262 -4811.9171704479 -1.53E-01
97 Broy./Diag. 0.40E+00 29.8 0.03793114 -4811.8614519653 5.57E-02
98 Broy./Diag. 0.40E+00 28.0 0.03604694 -4811.9694884531 -1.08E-01
99 Broy./Diag. 0.40E+00 29.6 0.03420360 -4812.6264580586 -6.57E-01
100 Broy./Diag. 0.40E+00 26.7 0.00976217 -4812.2571185177 3.69E-01
Leaving inner SCF loop after reaching 100 steps.
Electronic density on regular grids: -1100.0000000005 -0.0000000005
Core density on regular grids: 1099.9999999987 -0.0000000013
Total charge density on r-space grids: -0.0000000018
Total charge density g-space grids: -0.0000000018
Overlap energy of the core charge distribution: 0.00000167816551
Self energy of the core charge distribution: -6440.27732163004930
Core Hamiltonian energy: 2180.09535657699826
Hartree energy: 224.32682195006990
Exchange-correlation energy: -775.85580681803958
Dispersion energy: -1.19123316755364
Electronic entropic energy: -0.00329322441165
Fermi energy: -0.07740313691112
SCCS| Hartree energy of solute and solvent [Hartree] 226.37101469836136
SCCS| Polarisation energy [Hartree] 0.64834721755515
SCCS| [kcal/mol] 406.844
Total energy: -4812.25711851770484
*** WARNING in qs_scf.F:467 :: SCF run NOT converged ***
Integrated absolute spin density : 0.0000000000
*** WARNING in qs_scf_post_gpw.F:2124 :: Spin contamination estimate not ***
*** implemented for k-points. ***
*** WARNING in qs_scf_post_gpw.F:522 :: Localization and MO related ***
*** output not implemented for k-point calculations! ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -4812.038900460421246
*** WARNING in force_env_methods.F:342 :: To print the stress tensor ***
*** switch on the virial evaluation with the keyword: STRESS_TENSOR ***
-------- Informations at step = 8 ------------
Optimization Method = BFGS
Total Energy = -4812.0389004604
Real energy change = 0.3584782174
Predicted change in energy = -0.0135662973
Scaling factor = 0.8060104221
Step size = 0.2217653621
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 2893.096
Convergence check :
Max. step size = 0.2217653621
Conv. limit for step size = 0.0005000000
Convergence in step size = NO
RMS step size = 0.0362173359
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0377555949
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0044141408
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 9
--------------------------
Spin 1
Number of electrons: 550
Number of occupied orbitals: 550
Number of molecular orbitals: 750
Spin 2
Number of electrons: 550
Number of occupied orbitals: 550
Number of molecular orbitals: 750
Number of orbital functions: 2500
Number of independent orbital functions: 2500
Extrapolation method: initial_guess
*** WARNING in qs_initial_guess.F:262 :: User requested to restart the ***
*** wavefunction from the file named: cp2k-RESTART.wfn. This file does ***
*** not exist. Please check the existence of the file or change properly ***
*** the value of the keyword WFN_RESTART_FILE_NAME. Calculation continues ***
*** using ATOMIC GUESS. ***
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 19.8 0.18635976 -4813.1877582840 -4.81E+03
2 Broy./Diag. 0.40E+00 19.2 0.09706351 -4922.2470031135 -1.09E+02
3 Broy./Diag. 0.40E+00 19.5 0.01117070 -4815.8255752288 1.06E+02
4 Broy./Diag. 0.40E+00 19.7 0.01254657 -4814.1905996577 1.63E+00
5 Broy./Diag. 0.40E+00 29.6 0.04900329 -4809.8242999690 4.37E+00
6 Broy./Diag. 0.40E+00 29.0 0.05011968 -4801.0501496935 8.77E+00
7 Broy./Diag. 0.40E+00 25.3 0.00492034 -4801.0441520011 6.00E-03
8 Broy./Diag. 0.40E+00 25.4 0.00268261 -4801.0147867017 2.94E-02
9 Broy./Diag. 0.40E+00 25.9 0.00725645 -4801.0299928365 -1.52E-02
10 Broy./Diag. 0.40E+00 25.3 0.00228726 -4801.2530312684 -2.23E-01
11 Broy./Diag. 0.40E+00 29.5 0.03071400 -4801.1318599545 1.21E-01
12 Broy./Diag. 0.40E+00 26.8 0.03848554 -4801.4169153553 -2.85E-01
13 Broy./Diag. 0.40E+00 26.9 0.04289432 -4806.2355126554 -4.82E+00
14 Broy./Diag. 0.40E+00 29.4 0.00478485 -4813.9569842897 -7.72E+00
15 Broy./Diag. 0.40E+00 29.5 0.03632348 -4813.4191981916 5.38E-01
16 Broy./Diag. 0.40E+00 27.4 0.02715024 -4811.0879288487 2.33E+00
17 Broy./Diag. 0.40E+00 29.5 0.03159538 -4811.5298212751 -4.42E-01
18 Broy./Diag. 0.40E+00 26.4 0.00094539 -4811.3382599674 1.92E-01
19 Broy./Diag. 0.40E+00 26.8 0.01789314 -4811.4626535527 -1.24E-01
20 Broy./Diag. 0.40E+00 26.6 0.00563588 -4811.8225507681 -3.60E-01
21 Broy./Diag. 0.40E+00 26.3 0.01918972 -4812.0714904380 -2.49E-01
22 Broy./Diag. 0.40E+00 23.8 0.00798508 -4812.0389394290 3.26E-02
23 Broy./Diag. 0.40E+00 25.2 0.00419363 -4811.6200757507 4.19E-01
24 Broy./Diag. 0.40E+00 29.4 0.01773104 -4811.9658103604 -3.46E-01
25 Broy./Diag. 0.40E+00 29.5 0.03294822 -4812.7510381136 -7.85E-01
26 Broy./Diag. 0.40E+00 23.5 0.00471752 -4811.9667553574 7.84E-01
27 Broy./Diag. 0.40E+00 28.3 0.00837768 -4811.8938308212 7.29E-02
28 Broy./Diag. 0.40E+00 29.4 0.03359428 -4811.6573785935 2.36E-01
29 Broy./Diag. 0.40E+00 24.0 0.03106509 -4811.2966671624 3.61E-01
30 Broy./Diag. 0.40E+00 25.0 0.00499898 -4811.6071638059 -3.10E-01
31 Broy./Diag. 0.40E+00 26.7 0.00784219 -4811.7108768273 -1.04E-01
32 Broy./Diag. 0.40E+00 29.5 0.03031100 -4811.3945151650 3.16E-01
33 Broy./Diag. 0.40E+00 29.1 0.03056996 -4810.8251084374 5.69E-01
34 Broy./Diag. 0.40E+00 29.5 0.01608081 -4810.9289691107 -1.04E-01
35 Broy./Diag. 0.40E+00 26.6 0.01742372 -4810.7729348144 1.56E-01
36 Broy./Diag. 0.40E+00 25.2 0.00412845 -4811.1307637588 -3.58E-01
37 Broy./Diag. 0.40E+00 26.0 0.01716452 -4811.0615855210 6.92E-02
38 Broy./Diag. 0.40E+00 29.4 0.03392633 -4810.8614936789 2.00E-01
39 Broy./Diag. 0.40E+00 29.6 0.03130920 -4810.8345585389 2.69E-02
40 Broy./Diag. 0.40E+00 28.4 0.03565049 -4811.1087113689 -2.74E-01
41 Broy./Diag. 0.40E+00 29.3 0.03928519 -4810.7856079035 3.23E-01
42 Broy./Diag. 0.40E+00 28.1 0.01760044 -4810.6143114340 1.71E-01
43 Broy./Diag. 0.40E+00 29.4 0.02362055 -4810.2134628236 4.01E-01
44 Broy./Diag. 0.40E+00 25.7 0.03133523 -4810.1721521882 4.13E-02
45 Broy./Diag. 0.40E+00 29.6 0.03458651 -4810.4789912198 -3.07E-01
46 Broy./Diag. 0.40E+00 29.4 0.03157650 -4810.3155438668 1.63E-01
47 Broy./Diag. 0.40E+00 27.3 0.03560155 -4810.6502171554 -3.35E-01
48 Broy./Diag. 0.40E+00 25.3 0.03010325 -4811.2620149755 -6.12E-01
49 Broy./Diag. 0.40E+00 29.4 0.02803715 -4811.6658531988 -4.04E-01
50 Broy./Diag. 0.40E+00 29.5 0.03196801 -4811.6763595384 -1.05E-02
51 Broy./Diag. 0.40E+00 29.7 0.02458693 -4811.9126142224 -2.36E-01
52 Broy./Diag. 0.40E+00 24.4 0.03345548 -4811.9386566505 -2.60E-02
53 Broy./Diag. 0.40E+00 27.1 0.00684627 -4812.3242757493 -3.86E-01
54 Broy./Diag. 0.40E+00 29.3 0.03742806 -4812.2583699199 6.59E-02
55 Broy./Diag. 0.40E+00 29.5 0.03356363 -4811.9133210991 3.45E-01
56 Broy./Diag. 0.40E+00 29.6 0.03424194 -4811.6090559197 3.04E-01
57 Broy./Diag. 0.40E+00 28.4 0.03447439 -4811.7294753299 -1.20E-01
58 Broy./Diag. 0.40E+00 24.0 0.00826972 -4812.4213997961 -6.92E-01
59 Broy./Diag. 0.40E+00 30.0 0.03337435 -4812.0100923172 4.11E-01
60 Broy./Diag. 0.40E+00 32.1 0.03717634 -4811.1829436586 8.27E-01
61 Broy./Diag. 0.40E+00 29.7 0.04997912 -4811.0895192040 9.34E-02
62 Broy./Diag. 0.40E+00 32.7 0.05164587 -4810.7743641867 3.15E-01
63 Broy./Diag. 0.40E+00 33.4 0.03791605 -4810.4412922667 3.33E-01
64 Broy./Diag. 0.40E+00 30.6 0.01756246 -4810.0045389942 4.37E-01
65 Broy./Diag. 0.40E+00 30.5 0.01045535 -4809.7199794663 2.85E-01
66 Broy./Diag. 0.40E+00 31.8 0.03574544 -4809.7229519288 -2.97E-03
67 Broy./Diag. 0.40E+00 31.7 0.01658925 -4810.0531861732 -3.30E-01
68 Broy./Diag. 0.40E+00 31.3 0.02975959 -4809.7157467915 3.37E-01
69 Broy./Diag. 0.40E+00 28.2 0.02929539 -4808.9888830406 7.27E-01
70 Broy./Diag. 0.40E+00 34.0 0.03114297 -4809.3195341843 -3.31E-01
71 Broy./Diag. 0.40E+00 30.2 0.03113730 -4809.5462018719 -2.27E-01
72 Broy./Diag. 0.40E+00 27.7 0.01904654 -4809.3255690116 2.21E-01
73 Broy./Diag. 0.40E+00 29.5 0.03624630 -4810.2191726751 -8.94E-01
74 Broy./Diag. 0.40E+00 27.5 0.03426325 -4811.0879358216 -8.69E-01
75 Broy./Diag. 0.40E+00 26.0 0.00729031 -4811.5180753202 -4.30E-01
76 Broy./Diag. 0.40E+00 29.6 0.03656039 -4811.5959271207 -7.79E-02
77 Broy./Diag. 0.40E+00 29.6 0.03479309 -4811.2869068845 3.09E-01
78 Broy./Diag. 0.40E+00 29.5 0.03481926 -4811.5585432464 -2.72E-01
79 Broy./Diag. 0.40E+00 29.9 0.03608670 -4811.0890311541 4.70E-01
80 Broy./Diag. 0.40E+00 29.7 0.03526478 -4811.7907425746 -7.02E-01
81 Broy./Diag. 0.40E+00 29.9 0.02494204 -4811.8317708870 -4.10E-02
82 Broy./Diag. 0.40E+00 28.9 0.01337135 -4811.5099868056 3.22E-01
83 Broy./Diag. 0.40E+00 28.2 0.03368003 -4811.6271173005 -1.17E-01
84 Broy./Diag. 0.40E+00 29.3 0.01732395 -4812.2272725822 -6.00E-01
85 Broy./Diag. 0.40E+00 29.8 0.03488487 -4812.1219940108 1.05E-01
86 Broy./Diag. 0.40E+00 29.7 0.03563613 -4812.1280879821 -6.09E-03
87 Broy./Diag. 0.40E+00 29.9 0.01852063 -4812.0300350923 9.81E-02
88 Broy./Diag. 0.40E+00 27.8 0.04255666 -4812.3374599233 -3.07E-01
89 Broy./Diag. 0.40E+00 29.8 0.04454334 -4813.1936301143 -8.56E-01
90 Broy./Diag. 0.40E+00 30.1 0.03199934 -4813.6961078616 -5.02E-01
91 Broy./Diag. 0.40E+00 29.7 0.02102820 -4814.0339645673 -3.38E-01
92 Broy./Diag. 0.40E+00 29.2 0.02675871 -4813.4725678782 5.61E-01
93 Broy./Diag. 0.40E+00 28.7 0.02728774 -4813.1434547674 3.29E-01
94 Broy./Diag. 0.40E+00 23.0 0.01000728 -4812.5792110386 5.64E-01
95 Broy./Diag. 0.40E+00 29.9 0.05789699 -4812.6700629870 -9.09E-02
96 Broy./Diag. 0.40E+00 29.8 0.03866691 -4812.7587077341 -8.86E-02
97 Broy./Diag. 0.40E+00 27.3 0.03009720 -4813.2514179998 -4.93E-01
98 Broy./Diag. 0.40E+00 27.1 0.03192241 -4813.4391924855 -1.88E-01
99 Broy./Diag. 0.40E+00 30.1 0.03827071 -4813.2183879566 2.21E-01
100 Broy./Diag. 0.40E+00 29.7 0.01635005 -4812.1039921988 1.11E+00
Leaving inner SCF loop after reaching 100 steps.
Electronic density on regular grids: -1100.0000000000 0.0000000000
Core density on regular grids: 1099.9999999987 -0.0000000013
Total charge density on r-space grids: -0.0000000013
Total charge density g-space grids: -0.0000000013
Overlap energy of the core charge distribution: 0.00000176322893
Self energy of the core charge distribution: -6440.27732163004930
Core Hamiltonian energy: 2180.39004201315311
Hartree energy: 224.17237258824835
Exchange-correlation energy: -775.94358255120869
Dispersion energy: -1.19152676563374
Electronic entropic energy: -0.00334871671674
Fermi energy: -0.07741206534295
SCCS| Hartree energy of solute and solvent [Hartree] 226.56543663576855
SCCS| Polarisation energy [Hartree] 0.74937101328875
SCCS| [kcal/mol] 470.237
Total energy: -4812.10399219881219
*** WARNING in qs_scf.F:467 :: SCF run NOT converged ***
Integrated absolute spin density : 0.0000000000
*** WARNING in qs_scf_post_gpw.F:2124 :: Spin contamination estimate not ***
*** implemented for k-points. ***
*** WARNING in qs_scf_post_gpw.F:522 :: Localization and MO related ***
*** output not implemented for k-point calculations! ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -4812.111774132586106
*** WARNING in force_env_methods.F:342 :: To print the stress tensor ***
*** switch on the virial evaluation with the keyword: STRESS_TENSOR ***
-------- Informations at step = 9 ------------
Optimization Method = BFGS
Total Energy = -4812.1117741326
Real energy change = -0.0728736722
Predicted change in energy = -0.0105300249
Scaling factor = 0.8060104221
Step size = 0.1619822652
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 2949.532
Convergence check :
Max. step size = 0.1619822652
Conv. limit for step size = 0.0005000000
Convergence in step size = NO
RMS step size = 0.0233194679
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0339939190
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0042518646
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 10
--------------------------
Spin 1
Number of electrons: 550
Number of occupied orbitals: 550
Number of molecular orbitals: 750
Spin 2
Number of electrons: 550
Number of occupied orbitals: 550
Number of molecular orbitals: 750
Number of orbital functions: 2500
Number of independent orbital functions: 2500
Extrapolation method: initial_guess
*** WARNING in qs_initial_guess.F:262 :: User requested to restart the ***
*** wavefunction from the file named: cp2k-RESTART.wfn. This file does ***
*** not exist. Please check the existence of the file or change properly ***
*** the value of the keyword WFN_RESTART_FILE_NAME. Calculation continues ***
*** using ATOMIC GUESS. ***
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 20.1 0.18734897 -4813.1851457749 -4.81E+03
2 Broy./Diag. 0.40E+00 19.5 0.09704994 -4922.2479971411 -1.09E+02
3 Broy./Diag. 0.40E+00 19.6 0.01123538 -4815.8188631617 1.06E+02
4 Broy./Diag. 0.40E+00 19.7 0.01267639 -4814.1894807206 1.63E+00
5 Broy./Diag. 0.40E+00 29.6 0.04165589 -4809.5619492147 4.63E+00
6 Broy./Diag. 0.40E+00 24.1 0.00103801 -4800.6059462481 8.96E+00
7 Broy./Diag. 0.40E+00 29.8 0.03079297 -4800.6181053971 -1.22E-02
8 Broy./Diag. 0.40E+00 22.1 0.00140168 -4800.2307714686 3.87E-01
9 Broy./Diag. 0.40E+00 27.8 0.11859230 -4800.1947289814 3.60E-02
10 Broy./Diag. 0.40E+00 25.9 0.10678078 -4800.4633005575 -2.69E-01
11 Broy./Diag. 0.40E+00 29.8 0.02639514 -4801.9642680145 -1.50E+00
12 Broy./Diag. 0.40E+00 25.9 0.00401943 -4803.1997469345 -1.24E+00
13 Broy./Diag. 0.40E+00 26.7 0.03540995 -4804.9299720332 -1.73E+00
14 Broy./Diag. 0.40E+00 29.5 0.01137308 -4809.0916644257 -4.16E+00
15 Broy./Diag. 0.40E+00 30.2 0.01272085 -4810.2535093147 -1.16E+00
16 Broy./Diag. 0.40E+00 29.8 0.00516952 -4809.5118525726 7.42E-01
17 Broy./Diag. 0.40E+00 29.8 0.04215245 -4810.7447463118 -1.23E+00
18 Broy./Diag. 0.40E+00 24.3 0.01171684 -4815.6202929118 -4.88E+00
19 Broy./Diag. 0.40E+00 29.7 0.08486467 -4814.6191517489 1.00E+00
20 Broy./Diag. 0.40E+00 29.3 0.08979893 -4810.7830993631 3.84E+00
21 Broy./Diag. 0.40E+00 28.3 0.05576052 -4811.3695756492 -5.86E-01
22 Broy./Diag. 0.40E+00 27.8 0.05722391 -4811.2115772515 1.58E-01
23 Broy./Diag. 0.40E+00 30.0 0.05190159 -4811.9777041936 -7.66E-01
24 Broy./Diag. 0.40E+00 32.5 0.08857386 -4811.7236984498 2.54E-01
25 Broy./Diag. 0.40E+00 28.1 0.08808279 -4811.9441921227 -2.20E-01
26 Broy./Diag. 0.40E+00 29.7 0.03928541 -4813.2647029625 -1.32E+00
27 Broy./Diag. 0.40E+00 29.8 0.03159061 -4814.3447725066 -1.08E+00
28 Broy./Diag. 0.40E+00 27.6 0.05124469 -4813.8663052984 4.78E-01
29 Broy./Diag. 0.40E+00 29.8 0.04984074 -4813.3710752545 4.95E-01
30 Broy./Diag. 0.40E+00 29.9 0.08505549 -4811.4316898338 1.94E+00
31 Broy./Diag. 0.40E+00 27.6 0.07454106 -4811.6176035616 -1.86E-01
32 Broy./Diag. 0.40E+00 29.3 0.03679241 -4812.2118988356 -5.94E-01
33 Broy./Diag. 0.40E+00 29.7 0.05250399 -4812.4499093739 -2.38E-01
34 Broy./Diag. 0.40E+00 29.9 0.06161382 -4812.0999661078 3.50E-01
35 Broy./Diag. 0.40E+00 29.6 0.06312716 -4812.2784318050 -1.78E-01
36 Broy./Diag. 0.40E+00 25.5 0.05904442 -4813.4166253321 -1.14E+00
37 Broy./Diag. 0.40E+00 24.1 0.00943814 -4814.2636865580 -8.47E-01
38 Broy./Diag. 0.40E+00 24.0 0.00818983 -4814.3441548826 -8.05E-02
39 Broy./Diag. 0.40E+00 29.8 0.02440651 -4814.0836920380 2.60E-01
40 Broy./Diag. 0.40E+00 28.0 0.03755109 -4813.6485572293 4.35E-01
41 Broy./Diag. 0.40E+00 28.3 0.02292985 -4814.3176294967 -6.69E-01
42 Broy./Diag. 0.40E+00 27.9 0.01231997 -4814.3616496366 -4.40E-02
43 Broy./Diag. 0.40E+00 29.3 0.02600910 -4814.2735232704 8.81E-02
44 Broy./Diag. 0.40E+00 27.1 0.02522612 -4814.2260860091 4.74E-02
45 Broy./Diag. 0.40E+00 31.2 0.03506768 -4813.8791245393 3.47E-01
46 Broy./Diag. 0.40E+00 30.5 0.02280573 -4814.3298787798 -4.51E-01
47 Broy./Diag. 0.40E+00 26.6 0.00741834 -4814.1234473113 2.06E-01
48 Broy./Diag. 0.40E+00 30.9 0.03790837 -4814.3749489280 -2.52E-01
49 Broy./Diag. 0.40E+00 29.3 0.01115328 -4814.0256381954 3.49E-01
50 Broy./Diag. 0.40E+00 30.4 0.02209847 -4813.3651478193 6.60E-01
51 Broy./Diag. 0.40E+00 27.0 0.01162034 -4812.9355747284 4.30E-01
52 Broy./Diag. 0.40E+00 30.1 0.03016726 -4812.9441257326 -8.55E-03
53 Broy./Diag. 0.40E+00 26.9 0.02598181 -4812.6094335001 3.35E-01
54 Broy./Diag. 0.40E+00 29.8 0.03267315 -4812.8200186683 -2.11E-01
55 Broy./Diag. 0.40E+00 25.9 0.00316396 -4812.4426849622 3.77E-01
56 Broy./Diag. 0.40E+00 24.4 0.00568466 -4812.6017697740 -1.59E-01
57 Broy./Diag. 0.40E+00 23.0 0.00172109 -4812.7309345096 -1.29E-01
58 Broy./Diag. 0.40E+00 28.5 0.00496310 -4812.6656923274 6.52E-02
59 Broy./Diag. 0.40E+00 29.5 0.03046672 -4812.4946448794 1.71E-01
60 Broy./Diag. 0.40E+00 27.9 0.01975746 -4812.2329281033 2.62E-01
61 Broy./Diag. 0.40E+00 27.8 0.00331027 -4812.5276670295 -2.95E-01
62 Broy./Diag. 0.40E+00 25.3 0.01415283 -4812.6502815230 -1.23E-01
63 Broy./Diag. 0.40E+00 26.6 0.01950728 -4812.8328203190 -1.83E-01
64 Broy./Diag. 0.40E+00 30.0 0.01930057 -4813.0615140932 -2.29E-01
65 Broy./Diag. 0.40E+00 27.3 0.00419715 -4812.9332349890 1.28E-01
66 Broy./Diag. 0.40E+00 27.9 0.02603235 -4812.6524236154 2.81E-01
67 Broy./Diag. 0.40E+00 23.4 0.02035357 -4812.3229224333 3.30E-01
68 Broy./Diag. 0.40E+00 31.6 0.02710181 -4812.4078168098 -8.49E-02
69 Broy./Diag. 0.40E+00 30.1 0.03507386 -4811.6259572753 7.82E-01
70 Broy./Diag. 0.40E+00 28.0 0.00550020 -4810.8392487845 7.87E-01
71 Broy./Diag. 0.40E+00 29.5 0.03349504 -4810.1666826148 6.73E-01
72 Broy./Diag. 0.40E+00 27.5 0.03864581 -4809.4698704178 6.97E-01
73 Broy./Diag. 0.40E+00 25.5 0.01146652 -4810.9891047059 -1.52E+00
74 Broy./Diag. 0.40E+00 23.9 0.01345782 -4811.0507224883 -6.16E-02
75 Broy./Diag. 0.40E+00 29.6 0.03193375 -4811.1229130400 -7.22E-02
76 Broy./Diag. 0.40E+00 25.1 0.03374288 -4810.9164162771 2.06E-01
77 Broy./Diag. 0.40E+00 29.8 0.03283190 -4811.1737977008 -2.57E-01
78 Broy./Diag. 0.40E+00 29.7 0.01687320 -4810.8263942300 3.47E-01
79 Broy./Diag. 0.40E+00 29.5 0.00457975 -4810.8322048443 -5.81E-03
80 Broy./Diag. 0.40E+00 28.7 0.03216021 -4811.3402164233 -5.08E-01
81 Broy./Diag. 0.40E+00 27.7 0.00406310 -4812.6510147331 -1.31E+00
82 Broy./Diag. 0.40E+00 31.2 0.02918447 -4812.4961849440 1.55E-01
83 Broy./Diag. 0.40E+00 29.6 0.01918243 -4812.0393024457 4.57E-01
84 Broy./Diag. 0.40E+00 31.7 0.03668792 -4811.6942673552 3.45E-01
85 Broy./Diag. 0.40E+00 21.7 0.00068840 -4811.3077504356 3.87E-01
86 Broy./Diag. 0.40E+00 29.9 0.03396939 -4811.3059490346 1.80E-03
87 Broy./Diag. 0.40E+00 27.4 0.00976782 -4811.2454741113 6.05E-02
88 Broy./Diag. 0.40E+00 30.1 0.01536884 -4810.9654511381 2.80E-01
89 Broy./Diag. 0.40E+00 30.0 0.03296031 -4810.9564185890 9.03E-03
90 Broy./Diag. 0.40E+00 25.0 0.00699846 -4811.7828209057 -8.26E-01
91 Broy./Diag. 0.40E+00 31.8 0.03161863 -4811.7850773349 -2.26E-03
92 Broy./Diag. 0.40E+00 23.8 0.03433340 -4811.5214587860 2.64E-01
93 Broy./Diag. 0.40E+00 29.9 0.03574354 -4811.4932500445 2.82E-02
94 Broy./Diag. 0.40E+00 25.0 0.03507583 -4810.7897894756 7.03E-01
95 Broy./Diag. 0.40E+00 30.3 0.02489648 -4811.6727766144 -8.83E-01
96 Broy./Diag. 0.40E+00 24.8 0.02610414 -4811.4390445665 2.34E-01
97 Broy./Diag. 0.40E+00 24.2 0.00597824 -4811.7630836484 -3.24E-01
98 Broy./Diag. 0.40E+00 30.1 0.03493696 -4811.5714708261 1.92E-01
99 Broy./Diag. 0.40E+00 23.3 0.03230734 -4811.0216247137 5.50E-01
100 Broy./Diag. 0.40E+00 25.3 0.01355820 -4811.6989075142 -6.77E-01
Leaving inner SCF loop after reaching 100 steps.
Electronic density on regular grids: -1100.0000000001 -0.0000000001
Core density on regular grids: 1099.9999999987 -0.0000000013
Total charge density on r-space grids: -0.0000000014
Total charge density g-space grids: -0.0000000014
Overlap energy of the core charge distribution: 0.00000176167698
Self energy of the core charge distribution: -6440.27732163004930
Core Hamiltonian energy: 2180.50717686438065
Hartree energy: 224.60219777670238
Exchange-correlation energy: -775.72320102629556
Dispersion energy: -1.19153210352903
Electronic entropic energy: -0.00324754727862
Fermi energy: -0.07756410014216
SCCS| Hartree energy of solute and solvent [Hartree] 225.79588159294229
SCCS| Polarisation energy [Hartree] 0.38701681672382
SCCS| [kcal/mol] 242.857
Total energy: -4811.69890751418734
*** WARNING in qs_scf.F:467 :: SCF run NOT converged ***
Integrated absolute spin density : 0.0000000000
*** WARNING in qs_scf_post_gpw.F:2124 :: Spin contamination estimate not ***
*** implemented for k-points. ***
*** WARNING in qs_scf_post_gpw.F:522 :: Localization and MO related ***
*** output not implemented for k-point calculations! ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -4812.112145160391265
*** WARNING in force_env_methods.F:342 :: To print the stress tensor ***
*** switch on the virial evaluation with the keyword: STRESS_TENSOR ***
-------- Informations at step = 10 ------------
Optimization Method = BFGS
Total Energy = -4812.1121451604
Real energy change = -0.0003710278
Predicted change in energy = -0.0115771903
Scaling factor = 0.8060104221
Step size = 0.1674306738
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 2897.604
Convergence check :
Max. step size = 0.1674306738
Conv. limit for step size = 0.0005000000
Convergence in step size = NO
RMS step size = 0.0258264597
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0415722881
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0055447736
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 11
--------------------------
Spin 1
Number of electrons: 550
Number of occupied orbitals: 550
Number of molecular orbitals: 750
Spin 2
Number of electrons: 550
Number of occupied orbitals: 550
Number of molecular orbitals: 750
Number of orbital functions: 2500
Number of independent orbital functions: 2500
Extrapolation method: initial_guess
*** WARNING in qs_initial_guess.F:262 :: User requested to restart the ***
*** wavefunction from the file named: cp2k-RESTART.wfn. This file does ***
*** not exist. Please check the existence of the file or change properly ***
*** the value of the keyword WFN_RESTART_FILE_NAME. Calculation continues ***
*** using ATOMIC GUESS. ***
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 20.4 0.18916169 -4813.1801423020 -4.81E+03
2 Broy./Diag. 0.40E+00 19.5 0.09722836 -4922.1876452595 -1.09E+02
3 Broy./Diag. 0.40E+00 20.1 0.01113541 -4815.8162455673 1.06E+02
4 Broy./Diag. 0.40E+00 19.9 0.01281162 -4814.1746932706 1.64E+00
5 Broy./Diag. 0.40E+00 30.0 0.04229547 -4809.6798053627 4.49E+00
6 Broy./Diag. 0.40E+00 25.1 0.00073964 -4800.5163388904 9.16E+00
7 Broy./Diag. 0.40E+00 30.0 0.03127149 -4800.5912494234 -7.49E-02
8 Broy./Diag. 0.40E+00 28.4 0.13382895 -4800.2802164332 3.11E-01
9 Broy./Diag. 0.40E+00 28.9 0.13407034 -4800.5876861241 -3.07E-01
10 Broy./Diag. 0.40E+00 31.7 0.00762691 -4800.7464869427 -1.59E-01
11 Broy./Diag. 0.40E+00 27.7 0.00393079 -4800.6830277830 6.35E-02
12 Broy./Diag. 0.40E+00 28.1 0.11538051 -4801.1823817032 -4.99E-01
13 Broy./Diag. 0.40E+00 30.0 0.10950203 -4804.1884245683 -3.01E+00
14 Broy./Diag. 0.40E+00 29.2 0.01876174 -4809.0893920427 -4.90E+00
15 Broy./Diag. 0.40E+00 30.0 0.01529747 -4811.3410591255 -2.25E+00
16 Broy./Diag. 0.40E+00 30.2 0.03665997 -4809.8820357109 1.46E+00
17 Broy./Diag. 0.40E+00 29.1 0.12818247 -4808.3276366070 1.55E+00
18 Broy./Diag. 0.40E+00 30.2 0.12872843 -4808.6795594226 -3.52E-01
19 Broy./Diag. 0.40E+00 25.2 0.01158220 -4808.5096653065 1.70E-01
20 Broy./Diag. 0.40E+00 26.9 0.00331309 -4808.4428217301 6.68E-02
21 Broy./Diag. 0.40E+00 30.0 0.03938962 -4809.2318490236 -7.89E-01
22 Broy./Diag. 0.40E+00 30.5 0.08469910 -4811.7396126227 -2.51E+00
23 Broy./Diag. 0.40E+00 32.6 0.08504117 -4809.9260610103 1.81E+00
24 Broy./Diag. 0.40E+00 27.5 0.05874472 -4810.1067600098 -1.81E-01
25 Broy./Diag. 0.40E+00 30.0 0.08678020 -4810.3556237148 -2.49E-01
26 Broy./Diag. 0.40E+00 30.7 0.08696942 -4810.3074260292 4.82E-02
27 Broy./Diag. 0.40E+00 28.7 0.04806252 -4810.1253548116 1.82E-01
28 Broy./Diag. 0.40E+00 28.1 0.03511427 -4810.5235854120 -3.98E-01
29 Broy./Diag. 0.40E+00 27.9 0.00641854 -4810.8418140024 -3.18E-01
30 Broy./Diag. 0.40E+00 30.4 0.03491777 -4810.7462576392 9.56E-02
31 Broy./Diag. 0.40E+00 29.5 0.06104606 -4810.6634017499 8.29E-02
32 Broy./Diag. 0.40E+00 29.1 0.05913559 -4811.7534278610 -1.09E+00
33 Broy./Diag. 0.40E+00 28.8 0.04262164 -4814.3645264721 -2.61E+00
34 Broy./Diag. 0.40E+00 27.9 0.04170834 -4814.7780423247 -4.14E-01
35 Broy./Diag. 0.40E+00 25.8 0.02124260 -4816.2947681295 -1.52E+00
36 Broy./Diag. 0.40E+00 23.9 0.00365752 -4816.8664257184 -5.72E-01
37 Broy./Diag. 0.40E+00 24.1 0.01586059 -4816.7824507519 8.40E-02
38 Broy./Diag. 0.40E+00 31.2 0.02366382 -4816.7885953220 -6.14E-03
39 Broy./Diag. 0.40E+00 26.7 0.03016187 -4816.4605398512 3.28E-01
40 Broy./Diag. 0.40E+00 24.3 0.02477255 -4816.6773958903 -2.17E-01
41 Broy./Diag. 0.40E+00 25.7 0.03431879 -4815.7928418593 8.85E-01
42 Broy./Diag. 0.40E+00 29.9 0.03499666 -4814.3704136882 1.42E+00
43 Broy./Diag. 0.40E+00 30.3 0.02733010 -4814.6042699950 -2.34E-01
44 Broy./Diag. 0.40E+00 32.0 0.03516055 -4813.7588466113 8.45E-01
45 Broy./Diag. 0.40E+00 39.4 0.02898944 -4814.6383860427 -8.80E-01
46 Broy./Diag. 0.40E+00 27.8 0.03521140 -4814.5587486205 7.96E-02
47 Broy./Diag. 0.40E+00 29.9 0.03589321 -4815.1873220262 -6.29E-01
48 Broy./Diag. 0.40E+00 29.9 0.03734122 -4814.6456990253 5.42E-01
49 Broy./Diag. 0.40E+00 30.0 0.03514709 -4814.4243986861 2.21E-01
50 Broy./Diag. 0.40E+00 25.0 0.00904832 -4813.3945813791 1.03E+00
51 Broy./Diag. 0.40E+00 30.3 0.03558940 -4812.9754771295 4.19E-01
52 Broy./Diag. 0.40E+00 30.1 0.03598469 -4812.3018084168 6.74E-01
53 Broy./Diag. 0.40E+00 29.7 0.03466058 -4812.7618344541 -4.60E-01
54 Broy./Diag. 0.40E+00 25.0 0.00969618 -4812.5751023614 1.87E-01
55 Broy./Diag. 0.40E+00 25.9 0.00426318 -4812.8287879474 -2.54E-01
56 Broy./Diag. 0.40E+00 28.1 0.01340820 -4812.9282448480 -9.95E-02
57 Broy./Diag. 0.40E+00 29.9 0.01358493 -4812.9267902676 1.45E-03
58 Broy./Diag. 0.40E+00 26.0 0.00438482 -4812.7869251400 1.40E-01
59 Broy./Diag. 0.40E+00 29.5 0.03711328 -4812.7278667536 5.91E-02
60 Broy./Diag. 0.40E+00 24.2 0.00141667 -4813.3383792442 -6.11E-01
61 Broy./Diag. 0.40E+00 29.8 0.03870282 -4813.0684889314 2.70E-01
62 Broy./Diag. 0.40E+00 30.3 0.03782787 -4812.1730192046 8.95E-01
63 Broy./Diag. 0.40E+00 30.3 0.03718122 -4810.9123106736 1.26E+00
64 Broy./Diag. 0.40E+00 30.2 0.03678695 -4810.6152651711 2.97E-01
65 Broy./Diag. 0.40E+00 30.0 0.03218236 -4811.3864354414 -7.71E-01
66 Broy./Diag. 0.40E+00 28.2 0.03866304 -4811.6241472291 -2.38E-01
67 Broy./Diag. 0.40E+00 26.0 0.02517819 -4812.5577023050 -9.34E-01
68 Broy./Diag. 0.40E+00 30.7 0.03227296 -4813.3734910491 -8.16E-01
69 Broy./Diag. 0.40E+00 24.5 0.00563316 -4813.4175324749 -4.40E-02
70 Broy./Diag. 0.40E+00 35.6 0.01115845 -4813.3254428776 9.21E-02
71 Broy./Diag. 0.40E+00 24.5 0.00809379 -4813.3883269992 -6.29E-02
72 Broy./Diag. 0.40E+00 30.0 0.03462827 -4813.2902747614 9.81E-02
73 Broy./Diag. 0.40E+00 29.7 0.03395254 -4813.1165224323 1.74E-01
74 Broy./Diag. 0.40E+00 26.0 0.02135827 -4812.9689586337 1.48E-01
75 Broy./Diag. 0.40E+00 30.0 0.03623627 -4813.0142729232 -4.53E-02
76 Broy./Diag. 0.40E+00 29.8 0.05875311 -4812.9278664055 8.64E-02
77 Broy./Diag. 0.40E+00 29.8 0.01893371 -4813.0262812608 -9.84E-02
78 Broy./Diag. 0.40E+00 29.7 0.03606235 -4812.1826467273 8.44E-01
79 Broy./Diag. 0.40E+00 25.4 0.00227480 -4812.0138272342 1.69E-01
80 Broy./Diag. 0.40E+00 25.0 0.00492069 -4812.1800786456 -1.66E-01
81 Broy./Diag. 0.40E+00 30.0 0.03338927 -4812.0646623369 1.15E-01
82 Broy./Diag. 0.40E+00 28.1 0.01479687 -4810.9767471361 1.09E+00
83 Broy./Diag. 0.40E+00 28.0 0.02068147 -4811.4570365954 -4.80E-01
84 Broy./Diag. 0.40E+00 29.6 0.01441479 -4811.9779351786 -5.21E-01
85 Broy./Diag. 0.40E+00 29.5 0.03434011 -4811.8832058310 9.47E-02
86 Broy./Diag. 0.40E+00 29.8 0.04707544 -4812.1331118527 -2.50E-01
87 Broy./Diag. 0.40E+00 29.8 0.01799236 -4812.1353865958 -2.27E-03
88 Broy./Diag. 0.40E+00 29.9 0.02379965 -4811.7848934703 3.50E-01
89 Broy./Diag. 0.40E+00 29.8 0.03455453 -4811.3800567420 4.05E-01
90 Broy./Diag. 0.40E+00 24.8 0.00313594 -4811.4814654345 -1.01E-01
91 Broy./Diag. 0.40E+00 25.5 0.01901149 -4811.4803454653 1.12E-03
92 Broy./Diag. 0.40E+00 29.8 0.01698415 -4811.4033646924 7.70E-02
93 Broy./Diag. 0.40E+00 28.7 0.02463472 -4811.2837095771 1.20E-01
94 Broy./Diag. 0.40E+00 29.5 0.02634530 -4811.3754179803 -9.17E-02
95 Broy./Diag. 0.40E+00 31.7 0.02988283 -4811.0619795404 3.13E-01
96 Broy./Diag. 0.40E+00 29.7 0.02766586 -4811.0375747468 2.44E-02
97 Broy./Diag. 0.40E+00 31.2 0.03764191 -4810.4517438651 5.86E-01
98 Broy./Diag. 0.40E+00 31.6 0.04117364 -4809.6513435593 8.00E-01
99 Broy./Diag. 0.40E+00 28.7 0.01452149 -4810.6954873365 -1.04E+00
100 Broy./Diag. 0.40E+00 28.3 0.05436504 -4810.6747026773 2.08E-02
Leaving inner SCF loop after reaching 100 steps.
Electronic density on regular grids: -1100.0000000000 0.0000000000
Core density on regular grids: 1099.9999999987 -0.0000000013
Total charge density on r-space grids: -0.0000000013
Total charge density g-space grids: -0.0000000013
Overlap energy of the core charge distribution: 0.00000197665112
Self energy of the core charge distribution: -6440.27732163004930
Core Hamiltonian energy: 2181.37360937477524
Hartree energy: 224.54389316589157
Exchange-correlation energy: -775.75855081159375
Dispersion energy: -1.19244511552430
Electronic entropic energy: -0.00317707829795
Fermi energy: -0.07777863307144
SCCS| Hartree energy of solute and solvent [Hartree] 226.48629594682438
SCCS| Polarisation energy [Hartree] 0.63927362548233
SCCS| [kcal/mol] 401.150
Total energy: -4810.67470267725912
*** WARNING in qs_scf.F:467 :: SCF run NOT converged ***
Integrated absolute spin density : 0.0000000000
*** WARNING in qs_scf_post_gpw.F:2124 :: Spin contamination estimate not ***
*** implemented for k-points. ***
*** WARNING in qs_scf_post_gpw.F:522 :: Localization and MO related ***
*** output not implemented for k-point calculations! ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -4812.211437627906889
*** WARNING in force_env_methods.F:342 :: To print the stress tensor ***
*** switch on the virial evaluation with the keyword: STRESS_TENSOR ***
-------- Informations at step = 11 ------------
Optimization Method = BFGS
Total Energy = -4812.2114376279
Real energy change = -0.0992924675
Predicted change in energy = -0.0210569017
Scaling factor = 0.8060104221
Step size = 0.3604980114
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 2967.177
Convergence check :
Max. step size = 0.3604980114
Conv. limit for step size = 0.0005000000
Convergence in step size = NO
RMS step size = 0.0490129622
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0277961980
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0052137673
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 12
--------------------------
Spin 1
Number of electrons: 550
Number of occupied orbitals: 550
Number of molecular orbitals: 750
Spin 2
Number of electrons: 550
Number of occupied orbitals: 550
Number of molecular orbitals: 750
Number of orbital functions: 2500
Number of independent orbital functions: 2500
Extrapolation method: initial_guess
*** WARNING in qs_initial_guess.F:262 :: User requested to restart the ***
*** wavefunction from the file named: cp2k-RESTART.wfn. This file does ***
*** not exist. Please check the existence of the file or change properly ***
*** the value of the keyword WFN_RESTART_FILE_NAME. Calculation continues ***
*** using ATOMIC GUESS. ***
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 19.9 0.18868502 -4813.1675009620 -4.81E+03
2 Broy./Diag. 0.40E+00 19.4 0.09711004 -4922.2676918244 -1.09E+02
3 Broy./Diag. 0.40E+00 19.8 0.01107868 -4815.7686064116 1.06E+02
4 Broy./Diag. 0.40E+00 19.8 0.01265031 -4814.1929113239 1.58E+00
5 Broy./Diag. 0.40E+00 29.5 0.04233996 -4810.1765661417 4.02E+00
6 Broy./Diag. 0.40E+00 24.9 0.00113427 -4802.0268211803 8.15E+00
7 Broy./Diag. 0.40E+00 29.8 0.02936669 -4801.9573260786 6.95E-02
8 Broy./Diag. 0.40E+00 29.3 0.12103570 -4802.1112416353 -1.54E-01
9 Broy./Diag. 0.40E+00 29.8 0.12251634 -4804.1022634576 -1.99E+00
10 Broy./Diag. 0.40E+00 26.4 0.01232745 -4804.4701837202 -3.68E-01
11 Broy./Diag. 0.40E+00 30.3 0.01298717 -4805.0972327073 -6.27E-01
12 Broy./Diag. 0.40E+00 30.1 0.00883271 -4806.9490685230 -1.85E+00
13 Broy./Diag. 0.40E+00 27.0 0.03009693 -4808.8132153443 -1.86E+00
14 Broy./Diag. 0.40E+00 31.1 0.02998999 -4809.7024591272 -8.89E-01
15 Broy./Diag. 0.40E+00 40.5 0.03952307 -4809.9832732194 -2.81E-01
16 Broy./Diag. 0.40E+00 30.0 0.03185417 -4812.2826798210 -2.30E+00
17 Broy./Diag. 0.40E+00 29.9 0.04486644 -4810.7223661277 1.56E+00
18 Broy./Diag. 0.40E+00 29.8 0.08882828 -4811.6839958129 -9.62E-01
19 Broy./Diag. 0.40E+00 31.2 0.08879500 -4811.3874910102 2.97E-01
20 Broy./Diag. 0.40E+00 30.1 0.03073841 -4811.3690877765 1.84E-02
21 Broy./Diag. 0.40E+00 30.0 0.04100620 -4810.4918680070 8.77E-01
22 Broy./Diag. 0.40E+00 30.6 0.04081828 -4810.6616754021 -1.70E-01
23 Broy./Diag. 0.40E+00 27.4 0.00666191 -4810.9144152250 -2.53E-01
24 Broy./Diag. 0.40E+00 30.2 0.03947185 -4810.8794064105 3.50E-02
25 Broy./Diag. 0.40E+00 30.2 0.06884207 -4810.7215357784 1.58E-01
26 Broy./Diag. 0.40E+00 30.4 0.06850948 -4812.9792001223 -2.26E+00
27 Broy./Diag. 0.40E+00 29.2 0.01551129 -4815.6006519963 -2.62E+00
28 Broy./Diag. 0.40E+00 30.3 0.03601219 -4815.3822586806 2.18E-01
29 Broy./Diag. 0.40E+00 30.2 0.03889862 -4814.1273547324 1.25E+00
30 Broy./Diag. 0.40E+00 30.2 0.03717591 -4815.3029397578 -1.18E+00
31 Broy./Diag. 0.40E+00 27.9 0.03272886 -4814.5219418910 7.81E-01
32 Broy./Diag. 0.40E+00 28.8 0.02083223 -4814.7730485815 -2.51E-01
33 Broy./Diag. 0.40E+00 26.4 0.00775902 -4814.8298070959 -5.68E-02
34 Broy./Diag. 0.40E+00 30.3 0.03160741 -4814.5113690619 3.18E-01
35 Broy./Diag. 0.40E+00 30.4 0.09921517 -4813.3458711882 1.17E+00
36 Broy./Diag. 0.40E+00 30.2 0.08194506 -4812.7150607672 6.31E-01
37 Broy./Diag. 0.40E+00 29.5 0.01737457 -4813.2417890738 -5.27E-01
38 Broy./Diag. 0.40E+00 28.5 0.03398587 -4813.0482859501 1.94E-01
39 Broy./Diag. 0.40E+00 30.3 0.03342224 -4813.4031683101 -3.55E-01
40 Broy./Diag. 0.40E+00 27.3 0.01278580 -4814.0336580849 -6.30E-01
41 Broy./Diag. 0.40E+00 28.9 0.01177259 -4813.1890206350 8.45E-01
42 Broy./Diag. 0.40E+00 28.6 0.00441345 -4812.4292178086 7.60E-01
43 Broy./Diag. 0.40E+00 28.2 0.00573214 -4812.2215699233 2.08E-01
44 Broy./Diag. 0.40E+00 29.3 0.00728298 -4812.2430133498 -2.14E-02
45 Broy./Diag. 0.40E+00 30.2 0.04119677 -4811.4634112493 7.80E-01
46 Broy./Diag. 0.40E+00 30.1 0.03430347 -4809.7441479507 1.72E+00
47 Broy./Diag. 0.40E+00 30.3 0.02651049 -4808.3025619489 1.44E+00
48 Broy./Diag. 0.40E+00 28.9 0.03767525 -4808.9987280283 -6.96E-01
49 Broy./Diag. 0.40E+00 30.2 0.03729299 -4811.0432533917 -2.04E+00
50 Broy./Diag. 0.40E+00 33.6 0.03565259 -4811.9407289243 -8.97E-01
51 Broy./Diag. 0.40E+00 28.6 0.00162798 -4812.1688470756 -2.28E-01
52 Broy./Diag. 0.40E+00 30.3 0.04959487 -4812.5488691432 -3.80E-01
53 Broy./Diag. 0.40E+00 30.3 0.04741715 -4813.5477589984 -9.99E-01
54 Broy./Diag. 0.40E+00 30.3 0.01385430 -4813.5587321023 -1.10E-02
55 Broy./Diag. 0.40E+00 30.4 0.03627864 -4813.1498323522 4.09E-01
56 Broy./Diag. 0.40E+00 30.3 0.02040313 -4812.2832603881 8.67E-01
57 Broy./Diag. 0.40E+00 27.7 0.04419645 -4811.8316478214 4.52E-01
58 Broy./Diag. 0.40E+00 28.6 0.00527179 -4811.0635971696 7.68E-01
59 Broy./Diag. 0.40E+00 28.2 0.04964462 -4811.4344515689 -3.71E-01
60 Broy./Diag. 0.40E+00 28.2 0.03723542 -4812.3238963735 -8.89E-01
61 Broy./Diag. 0.40E+00 30.0 0.03832737 -4812.4331469681 -1.09E-01
62 Broy./Diag. 0.40E+00 22.8 0.00115165 -4811.3666346903 1.07E+00
63 Broy./Diag. 0.40E+00 30.5 0.02822708 -4811.3687249724 -2.09E-03
64 Broy./Diag. 0.40E+00 29.9 0.01757775 -4811.2953909101 7.33E-02
65 Broy./Diag. 0.40E+00 29.8 0.03116577 -4811.3445544701 -4.92E-02
66 Broy./Diag. 0.40E+00 30.1 0.02935781 -4811.2519898164 9.26E-02
67 Broy./Diag. 0.40E+00 29.8 0.00804200 -4811.0951922005 1.57E-01
68 Broy./Diag. 0.40E+00 30.0 0.01354218 -4811.0725138295 2.27E-02
69 Broy./Diag. 0.40E+00 30.0 0.02250104 -4811.0008049626 7.17E-02
70 Broy./Diag. 0.40E+00 30.0 0.03242838 -4810.5046013010 4.96E-01
71 Broy./Diag. 0.40E+00 28.5 0.01138313 -4811.3084284908 -8.04E-01
72 Broy./Diag. 0.40E+00 29.9 0.00384046 -4811.4171029387 -1.09E-01
73 Broy./Diag. 0.40E+00 24.0 0.00185623 -4811.3632486816 5.39E-02
74 Broy./Diag. 0.40E+00 30.4 0.01287061 -4811.3676610380 -4.41E-03
75 Broy./Diag. 0.40E+00 30.0 0.02260444 -4811.6587520896 -2.91E-01
76 Broy./Diag. 0.40E+00 30.0 0.01068233 -4812.0513698521 -3.93E-01
77 Broy./Diag. 0.40E+00 24.9 0.00664887 -4811.9546922703 9.67E-02
78 Broy./Diag. 0.40E+00 29.9 0.03756073 -4811.6729017309 2.82E-01
79 Broy./Diag. 0.40E+00 30.2 0.05214531 -4810.8988298757 7.74E-01
80 Broy./Diag. 0.40E+00 30.1 0.05613761 -4811.2966591022 -3.98E-01
81 Broy./Diag. 0.40E+00 33.6 0.04215157 -4811.2401552677 5.65E-02
82 Broy./Diag. 0.40E+00 30.2 0.03697346 -4811.1043488681 1.36E-01
83 Broy./Diag. 0.40E+00 24.4 0.01061015 -4811.7743176474 -6.70E-01
84 Broy./Diag. 0.40E+00 26.1 0.00883313 -4811.8679613520 -9.36E-02
85 Broy./Diag. 0.40E+00 24.9 0.00475473 -4811.8469334254 2.10E-02
86 Broy./Diag. 0.40E+00 24.0 0.00111915 -4811.7942543440 5.27E-02
87 Broy./Diag. 0.40E+00 24.3 0.00079963 -4811.7756753958 1.86E-02
88 Broy./Diag. 0.40E+00 28.9 0.02528862 -4811.8611386147 -8.55E-02
89 Broy./Diag. 0.40E+00 27.2 0.00344472 -4812.2068541854 -3.46E-01
90 Broy./Diag. 0.40E+00 30.2 0.04015815 -4812.4446554325 -2.38E-01
91 Broy./Diag. 0.40E+00 28.3 0.05271359 -4813.4836651473 -1.04E+00
92 Broy./Diag. 0.40E+00 26.3 0.03000137 -4814.5946937429 -1.11E+00
93 Broy./Diag. 0.40E+00 24.9 0.02237498 -4815.0177775560 -4.23E-01
94 Broy./Diag. 0.40E+00 24.7 0.00971870 -4815.0981053167 -8.03E-02
95 Broy./Diag. 0.40E+00 29.8 0.04015916 -4814.5617621210 5.36E-01
96 Broy./Diag. 0.40E+00 29.8 0.03049208 -4812.9889097214 1.57E+00
97 Broy./Diag. 0.40E+00 29.8 0.03226439 -4812.5255905222 4.63E-01
98 Broy./Diag. 0.40E+00 29.5 0.03687492 -4812.7686547495 -2.43E-01
99 Broy./Diag. 0.40E+00 30.0 0.03151625 -4813.1437253297 -3.75E-01
100 Broy./Diag. 0.40E+00 29.6 0.03848878 -4813.1733710501 -2.96E-02
Leaving inner SCF loop after reaching 100 steps.
Electronic density on regular grids: -1100.0000000006 -0.0000000006
Core density on regular grids: 1099.9999999987 -0.0000000013
Total charge density on r-space grids: -0.0000000019
Total charge density g-space grids: -0.0000000019
Overlap energy of the core charge distribution: 0.00000171949130
Self energy of the core charge distribution: -6440.27732163004930
Core Hamiltonian energy: 2179.39664039239051
Hartree energy: 224.17949342997795
Exchange-correlation energy: -775.91933446594703
Dispersion energy: -1.19027697299628
Electronic entropic energy: -0.00319255019900
Fermi energy: -0.07632256555366
SCCS| Hartree energy of solute and solvent [Hartree] 226.14260273814463
SCCS| Polarisation energy [Hartree] 0.64062320038472
SCCS| [kcal/mol] 401.997
Total energy: -4813.17337105011029
*** WARNING in qs_scf.F:467 :: SCF run NOT converged ***
Integrated absolute spin density : 0.0000000000
*** WARNING in qs_scf_post_gpw.F:2124 :: Spin contamination estimate not ***
*** implemented for k-points. ***
*** WARNING in qs_scf_post_gpw.F:522 :: Localization and MO related ***
*** output not implemented for k-point calculations! ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -4811.968903310502355
*** WARNING in force_env_methods.F:342 :: To print the stress tensor ***
*** switch on the virial evaluation with the keyword: STRESS_TENSOR ***
-------- Informations at step = 12 ------------
Optimization Method = BFGS
Total Energy = -4811.9689033105
Real energy change = 0.2425343174
Predicted change in energy = -0.0175346286
Scaling factor = 0.8060104221
Step size = 0.1348134680
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 3000.343
Convergence check :
Max. step size = 0.1348134680
Conv. limit for step size = 0.0005000000
Convergence in step size = NO
RMS step size = 0.0261636509
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0330086107
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0047121377
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 13
--------------------------
Step is scaled; Scaling factor = 0.98567
Spin 1
Number of electrons: 550
Number of occupied orbitals: 550
Number of molecular orbitals: 750
Spin 2
Number of electrons: 550
Number of occupied orbitals: 550
Number of molecular orbitals: 750
Number of orbital functions: 2500
Number of independent orbital functions: 2500
Extrapolation method: initial_guess
*** WARNING in qs_initial_guess.F:262 :: User requested to restart the ***
*** wavefunction from the file named: cp2k-RESTART.wfn. This file does ***
*** not exist. Please check the existence of the file or change properly ***
*** the value of the keyword WFN_RESTART_FILE_NAME. Calculation continues ***
*** using ATOMIC GUESS. ***
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 20.1 0.19541869 -4813.1158425234 -4.81E+03
2 Broy./Diag. 0.40E+00 19.4 0.09830150 -4922.1543578777 -1.09E+02
3 Broy./Diag. 0.40E+00 19.8 0.01135612 -4815.6992872055 1.06E+02
4 Broy./Diag. 0.40E+00 19.8 0.01249875 -4814.1902599330 1.51E+00
5 Broy./Diag. 0.40E+00 29.9 0.04158426 -4810.4348986218 3.76E+00
6 Broy./Diag. 0.40E+00 24.6 0.00133657 -4803.5206168395 6.91E+00
7 Broy./Diag. 0.40E+00 30.1 0.02978697 -4803.1869688179 3.34E-01
8 Broy./Diag. 0.40E+00 26.7 0.04184926 -4802.5970676993 5.90E-01
9 Broy./Diag. 0.40E+00 29.9 0.01904386 -4803.6862413439 -1.09E+00
10 Broy./Diag. 0.40E+00 28.6 0.08182266 -4803.6482272811 3.80E-02
11 Broy./Diag. 0.40E+00 31.7 0.10505815 -4803.6264581208 2.18E-02
12 Broy./Diag. 0.40E+00 28.4 0.02704527 -4803.6661308256 -3.97E-02
13 Broy./Diag. 0.40E+00 29.8 0.04550601 -4806.4041698161 -2.74E+00
14 Broy./Diag. 0.40E+00 30.5 0.03640181 -4811.2778254156 -4.87E+00
15 Broy./Diag. 0.40E+00 30.2 0.04201645 -4808.6325215019 2.65E+00
16 Broy./Diag. 0.40E+00 27.9 0.00749702 -4812.5435742602 -3.91E+00
17 Broy./Diag. 0.40E+00 24.1 0.01374791 -4812.5056046089 3.80E-02
18 Broy./Diag. 0.40E+00 31.2 0.00591226 -4812.8692721566 -3.64E-01
19 Broy./Diag. 0.40E+00 24.9 0.00161538 -4812.9021202355 -3.28E-02
20 Broy./Diag. 0.40E+00 26.3 0.00177289 -4812.6700213769 2.32E-01
21 Broy./Diag. 0.40E+00 26.2 0.00208347 -4812.4586546913 2.11E-01
22 Broy./Diag. 0.40E+00 29.2 0.03688204 -4812.4100070389 4.86E-02
23 Broy./Diag. 0.40E+00 23.2 0.00365160 -4813.0701673851 -6.60E-01
24 Broy./Diag. 0.40E+00 30.2 0.04028242 -4813.6902156824 -6.20E-01
25 Broy./Diag. 0.40E+00 27.6 0.00430192 -4815.6841842590 -1.99E+00
26 Broy./Diag. 0.40E+00 25.1 0.02585012 -4815.1596368395 5.25E-01
27 Broy./Diag. 0.40E+00 22.8 0.00176242 -4814.9536186207 2.06E-01
28 Broy./Diag. 0.40E+00 23.5 0.00912921 -4814.6522227099 3.01E-01
29 Broy./Diag. 0.40E+00 24.3 0.00576261 -4814.0638395299 5.88E-01
30 Broy./Diag. 0.40E+00 30.4 0.01082276 -4813.7355821635 3.28E-01
31 Broy./Diag. 0.40E+00 27.4 0.01246207 -4813.4086073391 3.27E-01
32 Broy./Diag. 0.40E+00 30.2 0.02737500 -4813.4952269083 -8.66E-02
33 Broy./Diag. 0.40E+00 29.6 0.04100515 -4813.1472070162 3.48E-01
34 Broy./Diag. 0.40E+00 29.4 0.01219774 -4813.6979783133 -5.51E-01
35 Broy./Diag. 0.40E+00 30.0 0.02795280 -4812.6115295426 1.09E+00
36 Broy./Diag. 0.40E+00 23.9 0.00275473 -4812.3765307969 2.35E-01
37 Broy./Diag. 0.40E+00 29.8 0.00813294 -4812.2880216863 8.85E-02
38 Broy./Diag. 0.40E+00 30.1 0.03354403 -4812.2688505331 1.92E-02
39 Broy./Diag. 0.40E+00 29.9 0.02504788 -4812.6737524591 -4.05E-01
40 Broy./Diag. 0.40E+00 28.7 0.00909867 -4812.8656441062 -1.92E-01
41 Broy./Diag. 0.40E+00 30.3 0.02114390 -4812.9924260081 -1.27E-01
42 Broy./Diag. 0.40E+00 28.1 0.02766447 -4812.8815113328 1.11E-01
43 Broy./Diag. 0.40E+00 30.2 0.02476386 -4813.0515681659 -1.70E-01
44 Broy./Diag. 0.40E+00 29.5 0.01065336 -4812.5001878575 5.51E-01
45 Broy./Diag. 0.40E+00 30.3 0.00469111 -4812.5314880932 -3.13E-02
46 Broy./Diag. 0.40E+00 27.4 0.00250446 -4812.6333203968 -1.02E-01
47 Broy./Diag. 0.40E+00 29.0 0.00225127 -4812.6896944082 -5.64E-02
48 Broy./Diag. 0.40E+00 28.6 0.00231476 -4812.7069280108 -1.72E-02
49 Broy./Diag. 0.40E+00 28.4 0.00472937 -4812.6926301802 1.43E-02
50 Broy./Diag. 0.40E+00 27.0 0.00360625 -4812.7550214133 -6.24E-02
51 Broy./Diag. 0.40E+00 25.5 0.00076704 -4812.8086761657 -5.37E-02
52 Broy./Diag. 0.40E+00 29.7 0.00230063 -4812.8011791398 7.50E-03
53 Broy./Diag. 0.40E+00 28.7 0.00302717 -4812.7941727372 7.01E-03
54 Broy./Diag. 0.40E+00 30.4 0.01203076 -4812.8170279495 -2.29E-02
55 Broy./Diag. 0.40E+00 29.1 0.01981619 -4813.0334090289 -2.16E-01
56 Broy./Diag. 0.40E+00 28.7 0.00301022 -4812.7052893885 3.28E-01
57 Broy./Diag. 0.40E+00 29.8 0.00744268 -4812.5514713341 1.54E-01
58 Broy./Diag. 0.40E+00 29.5 0.00313393 -4812.5173823349 3.41E-02
59 Broy./Diag. 0.40E+00 27.7 0.00383696 -4812.5217449738 -4.36E-03
60 Broy./Diag. 0.40E+00 30.3 0.00694144 -4812.6191378111 -9.74E-02
61 Broy./Diag. 0.40E+00 29.9 0.01049287 -4812.8591591712 -2.40E-01
62 Broy./Diag. 0.40E+00 29.0 0.01235391 -4812.8347806722 2.44E-02
63 Broy./Diag. 0.40E+00 25.8 0.00403393 -4812.9407256388 -1.06E-01
64 Broy./Diag. 0.40E+00 27.9 0.02685718 -4812.8017399640 1.39E-01
65 Broy./Diag. 0.40E+00 25.6 0.01195415 -4812.9194241479 -1.18E-01
66 Broy./Diag. 0.40E+00 30.3 0.03441352 -4812.6379397094 2.81E-01
67 Broy./Diag. 0.40E+00 30.3 0.03346696 -4811.7097374647 9.28E-01
68 Broy./Diag. 0.40E+00 28.4 0.02266476 -4811.8115687973 -1.02E-01
69 Broy./Diag. 0.40E+00 30.5 0.03635856 -4812.4744720811 -6.63E-01
70 Broy./Diag. 0.40E+00 30.6 0.04853798 -4812.2480427873 2.26E-01
71 Broy./Diag. 0.40E+00 25.2 0.01343862 -4812.8277583960 -5.80E-01
72 Broy./Diag. 0.40E+00 30.2 0.03007122 -4812.9907424903 -1.63E-01
73 Broy./Diag. 0.40E+00 27.5 0.01684327 -4812.8059490989 1.85E-01
74 Broy./Diag. 0.40E+00 30.2 0.03207638 -4812.7521721125 5.38E-02
75 Broy./Diag. 0.40E+00 30.3 0.03237073 -4811.9261292415 8.26E-01
76 Broy./Diag. 0.40E+00 24.4 0.00640338 -4811.5203452818 4.06E-01
77 Broy./Diag. 0.40E+00 30.2 0.02592588 -4811.9351070790 -4.15E-01
78 Broy./Diag. 0.40E+00 30.9 0.01191507 -4812.8604856957 -9.25E-01
79 Broy./Diag. 0.40E+00 27.6 0.03511154 -4812.7180294464 1.42E-01
80 Broy./Diag. 0.40E+00 30.1 0.03435391 -4812.9906149296 -2.73E-01
81 Broy./Diag. 0.40E+00 30.9 0.04247167 -4811.8761262972 1.11E+00
82 Broy./Diag. 0.40E+00 30.3 0.02143236 -4811.7725145498 1.04E-01
83 Broy./Diag. 0.40E+00 27.4 0.00661900 -4811.4938038311 2.79E-01
84 Broy./Diag. 0.40E+00 30.2 0.02738834 -4811.6360847446 -1.42E-01
85 Broy./Diag. 0.40E+00 30.2 0.04029630 -4811.3505808733 2.86E-01
86 Broy./Diag. 0.40E+00 29.5 0.00869814 -4811.3340592148 1.65E-02
87 Broy./Diag. 0.40E+00 36.6 0.03151720 -4811.4266350114 -9.26E-02
88 Broy./Diag. 0.40E+00 24.0 0.00291747 -4811.1446305545 2.82E-01
89 Broy./Diag. 0.40E+00 26.9 0.02277580 -4811.0107264272 1.34E-01
90 Broy./Diag. 0.40E+00 27.2 0.02118386 -4810.8596045944 1.51E-01
91 Broy./Diag. 0.40E+00 25.4 0.00834288 -4811.1067535805 -2.47E-01
92 Broy./Diag. 0.40E+00 25.4 0.00434223 -4811.1086534015 -1.90E-03
93 Broy./Diag. 0.40E+00 25.2 0.03667751 -4811.3911127373 -2.82E-01
94 Broy./Diag. 0.40E+00 23.0 0.00214983 -4811.9999000370 -6.09E-01
95 Broy./Diag. 0.40E+00 22.3 0.00024094 -4812.0462607812 -4.64E-02
96 Broy./Diag. 0.40E+00 25.1 0.00936395 -4812.0926013953 -4.63E-02
97 Broy./Diag. 0.40E+00 25.8 0.00388288 -4812.2288619629 -1.36E-01
98 Broy./Diag. 0.40E+00 30.1 0.03958303 -4812.2742670557 -4.54E-02
99 Broy./Diag. 0.40E+00 26.9 0.02283647 -4812.7472315391 -4.73E-01
100 Broy./Diag. 0.40E+00 27.6 0.02643948 -4813.0942904574 -3.47E-01
Leaving inner SCF loop after reaching 100 steps.
Electronic density on regular grids: -1100.0000000039 -0.0000000039
Core density on regular grids: 1099.9999999987 -0.0000000013
Total charge density on r-space grids: -0.0000000052
Total charge density g-space grids: -0.0000000052
Overlap energy of the core charge distribution: 0.00000185668699
Self energy of the core charge distribution: -6440.27732163004930
Core Hamiltonian energy: 2179.47583485048926
Hartree energy: 224.23150925671024
Exchange-correlation energy: -775.85879774804573
Dispersion energy: -1.18606899892061
Electronic entropic energy: -0.00328482701980
Fermi energy: -0.07709177852625
SCCS| Hartree energy of solute and solvent [Hartree] 225.86787157608481
SCCS| Polarisation energy [Hartree] 0.52382826745108
SCCS| [kcal/mol] 328.707
Total energy: -4813.09429045742218
*** WARNING in qs_scf.F:467 :: SCF run NOT converged ***
Integrated absolute spin density : 0.0000000000
*** WARNING in qs_scf_post_gpw.F:2124 :: Spin contamination estimate not ***
*** implemented for k-points. ***
*** WARNING in qs_scf_post_gpw.F:522 :: Localization and MO related ***
*** output not implemented for k-point calculations! ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -4812.309034821004389
*** WARNING in force_env_methods.F:342 :: To print the stress tensor ***
*** switch on the virial evaluation with the keyword: STRESS_TENSOR ***
-------- Informations at step = 13 ------------
Optimization Method = BFGS
Total Energy = -4812.3090348210
Real energy change = -0.3401315105
Predicted change in energy = -0.0432125994
Scaling factor = 0.9856686881
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 2910.312
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0005000000
Convergence in step size = NO
RMS step size = 0.0937177443
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0223519704
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0038143158
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 14
--------------------------
Spin 1
Number of electrons: 550
Number of occupied orbitals: 550
Number of molecular orbitals: 750
Spin 2
Number of electrons: 550
Number of occupied orbitals: 550
Number of molecular orbitals: 750
Number of orbital functions: 2500
Number of independent orbital functions: 2500
Extrapolation method: initial_guess
*** WARNING in qs_initial_guess.F:262 :: User requested to restart the ***
*** wavefunction from the file named: cp2k-RESTART.wfn. This file does ***
*** not exist. Please check the existence of the file or change properly ***
*** the value of the keyword WFN_RESTART_FILE_NAME. Calculation continues ***
*** using ATOMIC GUESS. ***
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 20.4 0.19168773 -4813.1389875174 -4.81E+03
2 Broy./Diag. 0.40E+00 19.9 0.09786191 -4922.2814938402 -1.09E+02
3 Broy./Diag. 0.40E+00 20.0 0.01114488 -4815.7053792354 1.07E+02
4 Broy./Diag. 0.40E+00 19.7 0.01235351 -4814.2065260156 1.50E+00
5 Broy./Diag. 0.40E+00 30.7 0.05901200 -4809.8285910169 4.38E+00
6 Broy./Diag. 0.40E+00 26.1 0.01512964 -4801.6767369598 8.15E+00
7 Broy./Diag. 0.40E+00 30.0 0.06510668 -4801.5372743530 1.39E-01
8 Broy./Diag. 0.40E+00 26.5 0.09354265 -4801.2098004233 3.27E-01
9 Broy./Diag. 0.40E+00 26.1 0.04020478 -4801.5088845765 -2.99E-01
10 Broy./Diag. 0.40E+00 28.0 0.02190816 -4801.6671249402 -1.58E-01
11 Broy./Diag. 0.40E+00 30.1 0.00495541 -4801.8375381192 -1.70E-01
12 Broy./Diag. 0.40E+00 30.1 0.05332896 -4802.3266289263 -4.89E-01
13 Broy./Diag. 0.40E+00 25.6 0.05213220 -4806.8471713497 -4.52E+00
14 Broy./Diag. 0.40E+00 28.2 0.02340764 -4813.9820319512 -7.13E+00
15 Broy./Diag. 0.40E+00 30.3 0.02471158 -4813.1810366884 8.01E-01
16 Broy./Diag. 0.40E+00 25.0 0.03167153 -4811.9200196376 1.26E+00
17 Broy./Diag. 0.40E+00 25.0 0.00315530 -4812.1184111206 -1.98E-01
18 Broy./Diag. 0.40E+00 23.1 0.01167424 -4812.1618641613 -4.35E-02
19 Broy./Diag. 0.40E+00 23.7 0.00602956 -4812.3057116334 -1.44E-01
20 Broy./Diag. 0.40E+00 23.0 0.00198319 -4812.3404031044 -3.47E-02
21 Broy./Diag. 0.40E+00 24.5 0.00367362 -4812.3074404964 3.30E-02
22 Broy./Diag. 0.40E+00 27.8 0.01435109 -4812.2012104918 1.06E-01
23 Broy./Diag. 0.40E+00 27.9 0.00631751 -4811.8061338217 3.95E-01
24 Broy./Diag. 0.40E+00 26.6 0.01824057 -4811.8898847904 -8.38E-02
25 Broy./Diag. 0.40E+00 27.3 0.00259075 -4812.2738068225 -3.84E-01
26 Broy./Diag. 0.40E+00 25.4 0.00278881 -4812.2249249456 4.89E-02
27 Broy./Diag. 0.40E+00 28.1 0.02016244 -4812.3011898830 -7.63E-02
28 Broy./Diag. 0.40E+00 30.4 0.03595845 -4812.3907387781 -8.95E-02
29 Broy./Diag. 0.40E+00 27.0 0.03588469 -4812.7484450120 -3.58E-01
30 Broy./Diag. 0.40E+00 30.0 0.01645388 -4813.7070055582 -9.59E-01
31 Broy./Diag. 0.40E+00 26.7 0.01399768 -4813.5143869902 1.93E-01
32 Broy./Diag. 0.40E+00 22.4 0.02064590 -4813.7930863324 -2.79E-01
33 Broy./Diag. 0.40E+00 24.0 0.00741861 -4813.9485772183 -1.55E-01
34 Broy./Diag. 0.40E+00 28.8 0.03042510 -4813.7462176188 2.02E-01
35 Broy./Diag. 0.40E+00 30.3 0.03272185 -4812.7360014301 1.01E+00
36 Broy./Diag. 0.40E+00 30.2 0.03203809 -4811.7971847103 9.39E-01
37 Broy./Diag. 0.40E+00 26.8 0.03107121 -4811.6738488585 1.23E-01
38 Broy./Diag. 0.40E+00 30.7 0.03385725 -4811.9413731455 -2.68E-01
39 Broy./Diag. 0.40E+00 30.2 0.03356270 -4811.8003176213 1.41E-01
40 Broy./Diag. 0.40E+00 26.7 0.00101611 -4811.9979895811 -1.98E-01
41 Broy./Diag. 0.40E+00 30.0 0.03550521 -4811.8602187011 1.38E-01
42 Broy./Diag. 0.40E+00 27.8 0.03418751 -4811.6363053785 2.24E-01
43 Broy./Diag. 0.40E+00 27.5 0.02052410 -4812.2786003837 -6.42E-01
44 Broy./Diag. 0.40E+00 32.6 0.03582906 -4812.4459268658 -1.67E-01
45 Broy./Diag. 0.40E+00 24.9 0.00110602 -4812.0584236891 3.88E-01
46 Broy./Diag. 0.40E+00 27.3 0.00159835 -4812.0784087973 -2.00E-02
47 Broy./Diag. 0.40E+00 25.6 0.00026166 -4812.0365916021 4.18E-02
48 Broy./Diag. 0.40E+00 30.5 0.03278349 -4811.9372180245 9.94E-02
49 Broy./Diag. 0.40E+00 28.7 0.03330018 -4811.6251068076 3.12E-01
50 Broy./Diag. 0.40E+00 28.4 0.01884301 -4812.0712736112 -4.46E-01
51 Broy./Diag. 0.40E+00 30.4 0.03414057 -4812.0832634482 -1.20E-02
52 Broy./Diag. 0.40E+00 28.2 0.03313935 -4811.7006659553 3.83E-01
53 Broy./Diag. 0.40E+00 26.8 0.01338374 -4812.3911038590 -6.90E-01
54 Broy./Diag. 0.40E+00 26.6 0.01646891 -4812.6762640517 -2.85E-01
55 Broy./Diag. 0.40E+00 27.5 0.01463538 -4812.7341551864 -5.79E-02
56 Broy./Diag. 0.40E+00 30.1 0.01112222 -4812.4615921207 2.73E-01
57 Broy./Diag. 0.40E+00 27.9 0.01123633 -4812.3440337311 1.18E-01
58 Broy./Diag. 0.40E+00 30.3 0.03102165 -4812.2717301343 7.23E-02
59 Broy./Diag. 0.40E+00 28.5 0.02436732 -4811.6697720403 6.02E-01
60 Broy./Diag. 0.40E+00 31.5 0.01365162 -4812.0647515347 -3.95E-01
61 Broy./Diag. 0.40E+00 30.7 0.02933357 -4811.7011751766 3.64E-01
62 Broy./Diag. 0.40E+00 29.0 0.03324872 -4811.7810054355 -7.98E-02
63 Broy./Diag. 0.40E+00 30.2 0.05154799 -4812.3600520053 -5.79E-01
64 Broy./Diag. 0.40E+00 28.1 0.05334940 -4812.1336291492 2.26E-01
65 Broy./Diag. 0.40E+00 29.3 0.01932609 -4812.3893538013 -2.56E-01
66 Broy./Diag. 0.40E+00 22.9 0.00732231 -4812.3475592445 4.18E-02
67 Broy./Diag. 0.40E+00 27.3 0.01777068 -4812.4471654992 -9.96E-02
68 Broy./Diag. 0.40E+00 27.4 0.01632084 -4812.3172224981 1.30E-01
69 Broy./Diag. 0.40E+00 30.6 0.03196094 -4812.0962610630 2.21E-01
70 Broy./Diag. 0.40E+00 30.6 0.03884834 -4811.5114703187 5.85E-01
71 Broy./Diag. 0.40E+00 30.5 0.03839363 -4812.1826087557 -6.71E-01
72 Broy./Diag. 0.40E+00 30.5 0.01490801 -4811.4279808484 7.55E-01
73 Broy./Diag. 0.40E+00 26.9 0.01345130 -4811.0497078783 3.78E-01
74 Broy./Diag. 0.40E+00 30.2 0.03252418 -4810.8144240997 2.35E-01
75 Broy./Diag. 0.40E+00 30.3 0.03084961 -4810.7031199900 1.11E-01
76 Broy./Diag. 0.40E+00 33.6 0.02087090 -4810.9978571463 -2.95E-01
77 Broy./Diag. 0.40E+00 30.9 0.03020487 -4811.1503763546 -1.53E-01
78 Broy./Diag. 0.40E+00 30.6 0.04142061 -4811.0354713741 1.15E-01
79 Broy./Diag. 0.40E+00 28.3 0.03274379 -4811.4047672610 -3.69E-01
80 Broy./Diag. 0.40E+00 29.4 0.03336200 -4812.0311083404 -6.26E-01
81 Broy./Diag. 0.40E+00 27.9 0.01422595 -4812.1851572742 -1.54E-01
82 Broy./Diag. 0.40E+00 25.7 0.01168073 -4812.2552227571 -7.01E-02
83 Broy./Diag. 0.40E+00 30.4 0.03085234 -4812.1582152866 9.70E-02
84 Broy./Diag. 0.40E+00 27.0 0.03443819 -4811.9185549307 2.40E-01
85 Broy./Diag. 0.40E+00 26.4 0.00508017 -4812.1562297660 -2.38E-01
86 Broy./Diag. 0.40E+00 30.4 0.03490749 -4812.1143342206 4.19E-02
87 Broy./Diag. 0.40E+00 30.3 0.03829488 -4812.4350396486 -3.21E-01
88 Broy./Diag. 0.40E+00 30.6 0.04013449 -4812.3973041482 3.77E-02
89 Broy./Diag. 0.40E+00 26.8 0.00979765 -4812.1256174098 2.72E-01
90 Broy./Diag. 0.40E+00 28.9 0.02346993 -4811.8748464659 2.51E-01
91 Broy./Diag. 0.40E+00 27.2 0.02508532 -4812.1238560899 -2.49E-01
92 Broy./Diag. 0.40E+00 30.2 0.02409659 -4811.8831418693 2.41E-01
93 Broy./Diag. 0.40E+00 30.7 0.03748342 -4811.5526643271 3.30E-01
94 Broy./Diag. 0.40E+00 29.5 0.04002855 -4811.1033286795 4.49E-01
95 Broy./Diag. 0.40E+00 30.3 0.03348341 -4811.8235529498 -7.20E-01
96 Broy./Diag. 0.40E+00 29.0 0.03623212 -4811.2724498525 5.51E-01
97 Broy./Diag. 0.40E+00 30.5 0.03440648 -4811.1420521580 1.30E-01
98 Broy./Diag. 0.40E+00 30.0 0.00743311 -4810.3922873780 7.50E-01
99 Broy./Diag. 0.40E+00 30.5 0.03651211 -4810.2019302348 1.90E-01
100 Broy./Diag. 0.40E+00 30.2 0.03569173 -4809.2134484341 9.88E-01
Leaving inner SCF loop after reaching 100 steps.
Electronic density on regular grids: -1099.9999999999 0.0000000001
Core density on regular grids: 1099.9999999987 -0.0000000013
Total charge density on r-space grids: -0.0000000012
Total charge density g-space grids: -0.0000000012
Overlap energy of the core charge distribution: 0.00000162374642
Self energy of the core charge distribution: -6440.27732163004930
Core Hamiltonian energy: 2182.31998257859686
Hartree energy: 224.36253011075186
Exchange-correlation energy: -775.79061531121545
Dispersion energy: -1.18729070873256
Electronic entropic energy: -0.00328621117147
Fermi energy: -0.07782576355391
SCCS| Hartree energy of solute and solvent [Hartree] 228.70989111238720
SCCS| Polarisation energy [Hartree] 1.36254094373467
SCCS| [kcal/mol] 855.007
Total energy: -4809.21344843406041
*** WARNING in qs_scf.F:467 :: SCF run NOT converged ***
Integrated absolute spin density : 0.0000000000
*** WARNING in qs_scf_post_gpw.F:2124 :: Spin contamination estimate not ***
*** implemented for k-points. ***
*** WARNING in qs_scf_post_gpw.F:522 :: Localization and MO related ***
*** output not implemented for k-point calculations! ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -4812.185923866012672
*** WARNING in force_env_methods.F:342 :: To print the stress tensor ***
*** switch on the virial evaluation with the keyword: STRESS_TENSOR ***
-------- Informations at step = 14 ------------
Optimization Method = BFGS
Total Energy = -4812.1859238660
Real energy change = 0.1231109550
Predicted change in energy = -0.0157729379
Scaling factor = 0.9856686881
Step size = 0.2281121900
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 2935.194
Convergence check :
Max. step size = 0.2281121900
Conv. limit for step size = 0.0005000000
Convergence in step size = NO
RMS step size = 0.0378155999
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0328220766
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0038857351
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 15
--------------------------
Spin 1
Number of electrons: 550
Number of occupied orbitals: 550
Number of molecular orbitals: 750
Spin 2
Number of electrons: 550
Number of occupied orbitals: 550
Number of molecular orbitals: 750
Number of orbital functions: 2500
Number of independent orbital functions: 2500
Extrapolation method: initial_guess
*** WARNING in qs_initial_guess.F:262 :: User requested to restart the ***
*** wavefunction from the file named: cp2k-RESTART.wfn. This file does ***
*** not exist. Please check the existence of the file or change properly ***
*** the value of the keyword WFN_RESTART_FILE_NAME. Calculation continues ***
*** using ATOMIC GUESS. ***
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 20.4 0.18888703 -4813.1560625926 -4.81E+03
2 Broy./Diag. 0.40E+00 19.6 0.09723555 -4922.2464747938 -1.09E+02
3 Broy./Diag. 0.40E+00 20.0 0.01107683 -4815.7495069671 1.06E+02
4 Broy./Diag. 0.40E+00 20.2 0.01262490 -4814.1889052420 1.56E+00
5 Broy./Diag. 0.40E+00 30.7 0.04166635 -4810.3115667149 3.88E+00
6 Broy./Diag. 0.40E+00 29.5 0.00107803 -4803.2476731273 7.06E+00
7 Broy./Diag. 0.40E+00 30.8 0.03171773 -4802.9596517772 2.88E-01
8 Broy./Diag. 0.40E+00 28.0 0.08913605 -4802.2281264873 7.32E-01
9 Broy./Diag. 0.40E+00 28.7 0.08922467 -4803.0048006533 -7.77E-01
10 Broy./Diag. 0.40E+00 24.8 0.00072745 -4803.0875505591 -8.27E-02
11 Broy./Diag. 0.40E+00 27.2 0.01399485 -4802.9879831612 9.96E-02
12 Broy./Diag. 0.40E+00 29.2 0.08212394 -4802.9996575084 -1.17E-02
13 Broy./Diag. 0.40E+00 30.4 0.07658947 -4806.1840555161 -3.18E+00
14 Broy./Diag. 0.40E+00 30.3 0.03643667 -4811.9389410548 -5.75E+00
15 Broy./Diag. 0.40E+00 30.4 0.04238734 -4808.1465982865 3.79E+00
16 Broy./Diag. 0.40E+00 30.2 0.02390936 -4812.0245650749 -3.88E+00
17 Broy./Diag. 0.40E+00 24.5 0.00291356 -4811.4925243230 5.32E-01
18 Broy./Diag. 0.40E+00 30.2 0.00707216 -4811.3694372483 1.23E-01
19 Broy./Diag. 0.40E+00 30.0 0.01141833 -4811.2323551555 1.37E-01
20 Broy./Diag. 0.40E+00 28.7 0.00680595 -4811.3944870357 -1.62E-01
21 Broy./Diag. 0.40E+00 34.7 0.03489902 -4811.4875702966 -9.31E-02
22 Broy./Diag. 0.40E+00 26.4 0.00504119 -4812.0075198082 -5.20E-01
23 Broy./Diag. 0.40E+00 30.3 0.02083781 -4811.9904310328 1.71E-02
24 Broy./Diag. 0.40E+00 30.7 0.03081568 -4811.6690730463 3.21E-01
25 Broy./Diag. 0.40E+00 28.2 0.06215617 -4811.4011636350 2.68E-01
26 Broy./Diag. 0.40E+00 30.1 0.02961986 -4811.6108109969 -2.10E-01
27 Broy./Diag. 0.40E+00 28.9 0.04232748 -4811.2549916181 3.56E-01
28 Broy./Diag. 0.40E+00 30.0 0.01600784 -4812.0515675863 -7.97E-01
29 Broy./Diag. 0.40E+00 30.3 0.03742386 -4812.3422437271 -2.91E-01
30 Broy./Diag. 0.40E+00 30.3 0.03498928 -4812.2425090494 9.97E-02
31 Broy./Diag. 0.40E+00 30.4 0.03897627 -4812.5880257345 -3.46E-01
32 Broy./Diag. 0.40E+00 28.9 0.01495272 -4815.4812055217 -2.89E+00
33 Broy./Diag. 0.40E+00 30.2 0.03840339 -4814.8430490381 6.38E-01
34 Broy./Diag. 0.40E+00 29.5 0.00997977 -4812.0225932752 2.82E+00
35 Broy./Diag. 0.40E+00 27.3 0.03308734 -4812.1413684802 -1.19E-01
36 Broy./Diag. 0.40E+00 30.4 0.01067243 -4812.9518027537 -8.10E-01
37 Broy./Diag. 0.40E+00 30.3 0.02065277 -4812.9676973360 -1.59E-02
38 Broy./Diag. 0.40E+00 26.8 0.01557053 -4812.9417168167 2.60E-02
39 Broy./Diag. 0.40E+00 23.4 0.01551355 -4812.9222628335 1.95E-02
40 Broy./Diag. 0.40E+00 30.5 0.03096193 -4813.0229383323 -1.01E-01
41 Broy./Diag. 0.40E+00 24.3 0.03215566 -4812.3430988829 6.80E-01
42 Broy./Diag. 0.40E+00 30.4 0.03402260 -4813.4010418659 -1.06E+00
43 Broy./Diag. 0.40E+00 30.3 0.03382892 -4814.4342271160 -1.03E+00
44 Broy./Diag. 0.40E+00 30.5 0.04011980 -4812.4322850248 2.00E+00
45 Broy./Diag. 0.40E+00 30.2 0.03554637 -4813.3327809238 -9.00E-01
46 Broy./Diag. 0.40E+00 25.9 0.02539240 -4813.2659637597 6.68E-02
47 Broy./Diag. 0.40E+00 28.9 0.02103257 -4813.6730736533 -4.07E-01
48 Broy./Diag. 0.40E+00 30.4 0.05625517 -4813.3813922417 2.92E-01
49 Broy./Diag. 0.40E+00 25.4 0.05110305 -4814.5001555964 -1.12E+00
50 Broy./Diag. 0.40E+00 28.3 0.03451703 -4816.0135710082 -1.51E+00
51 Broy./Diag. 0.40E+00 30.4 0.04030018 -4815.3505666538 6.63E-01
52 Broy./Diag. 0.40E+00 30.5 0.03848859 -4814.7801044922 5.70E-01
53 Broy./Diag. 0.40E+00 30.3 0.03851814 -4814.7594288596 2.07E-02
54 Broy./Diag. 0.40E+00 39.9 0.03917698 -4815.3273663845 -5.68E-01
55 Broy./Diag. 0.40E+00 31.6 0.03440273 -4815.3734043652 -4.60E-02
56 Broy./Diag. 0.40E+00 30.6 0.04150027 -4814.8458011931 5.28E-01
57 Broy./Diag. 0.40E+00 26.4 0.01677774 -4814.7537744939 9.20E-02
58 Broy./Diag. 0.40E+00 30.4 0.03900147 -4814.3213610806 4.32E-01
59 Broy./Diag. 0.40E+00 25.4 0.01054165 -4813.5252606008 7.96E-01
60 Broy./Diag. 0.40E+00 24.7 0.00657176 -4813.2024362130 3.23E-01
61 Broy./Diag. 0.40E+00 26.3 0.01140803 -4812.9592007058 2.43E-01
62 Broy./Diag. 0.40E+00 24.4 0.00836890 -4812.7936778487 1.66E-01
63 Broy./Diag. 0.40E+00 23.3 0.00490990 -4812.7793539258 1.43E-02
64 Broy./Diag. 0.40E+00 30.3 0.03902943 -4812.9289623863 -1.50E-01
65 Broy./Diag. 0.40E+00 30.6 0.03718705 -4813.6999556791 -7.71E-01
66 Broy./Diag. 0.40E+00 30.4 0.03619711 -4813.1857241874 5.14E-01
67 Broy./Diag. 0.40E+00 29.3 0.01688135 -4812.8763681034 3.09E-01
68 Broy./Diag. 0.40E+00 30.4 0.03659627 -4812.6567334628 2.20E-01
69 Broy./Diag. 0.40E+00 25.6 0.01416313 -4811.9876588226 6.69E-01
70 Broy./Diag. 0.40E+00 26.7 0.02713920 -4812.2212261223 -2.34E-01
71 Broy./Diag. 0.40E+00 24.4 0.00826677 -4812.9379654875 -7.17E-01
72 Broy./Diag. 0.40E+00 24.5 0.00293045 -4813.1072882492 -1.69E-01
73 Broy./Diag. 0.40E+00 25.9 0.01193739 -4813.0034300227 1.04E-01
74 Broy./Diag. 0.40E+00 30.3 0.02265628 -4812.5922521179 4.11E-01
75 Broy./Diag. 0.40E+00 30.8 0.03004400 -4812.2341015602 3.58E-01
76 Broy./Diag. 0.40E+00 28.4 0.01941482 -4812.6714024578 -4.37E-01
77 Broy./Diag. 0.40E+00 29.8 0.02538044 -4812.5270856572 1.44E-01
78 Broy./Diag. 0.40E+00 29.4 0.03253563 -4813.0625316106 -5.35E-01
79 Broy./Diag. 0.40E+00 24.5 0.01374972 -4813.1249324772 -6.24E-02
80 Broy./Diag. 0.40E+00 24.5 0.00523480 -4813.1806456698 -5.57E-02
81 Broy./Diag. 0.40E+00 30.6 0.04286727 -4813.1203017488 6.03E-02
82 Broy./Diag. 0.40E+00 27.5 0.03393003 -4812.5021881166 6.18E-01
83 Broy./Diag. 0.40E+00 30.6 0.03403370 -4812.4442509636 5.79E-02
84 Broy./Diag. 0.40E+00 30.3 0.03243017 -4811.4795580605 9.65E-01
85 Broy./Diag. 0.40E+00 28.0 0.00261458 -4811.2306814061 2.49E-01
86 Broy./Diag. 0.40E+00 27.7 0.00832955 -4811.2796821646 -4.90E-02
87 Broy./Diag. 0.40E+00 25.6 0.02204767 -4811.5810037103 -3.01E-01
88 Broy./Diag. 0.40E+00 24.5 0.03047262 -4812.2450611011 -6.64E-01
89 Broy./Diag. 0.40E+00 29.2 0.01343247 -4812.6057180310 -3.61E-01
90 Broy./Diag. 0.40E+00 27.3 0.00839567 -4812.3240818336 2.82E-01
91 Broy./Diag. 0.40E+00 24.1 0.01671609 -4812.3634002869 -3.93E-02
92 Broy./Diag. 0.40E+00 24.4 0.00812011 -4812.5657941118 -2.02E-01
93 Broy./Diag. 0.40E+00 24.9 0.00623143 -4812.5511522067 1.46E-02
94 Broy./Diag. 0.40E+00 26.7 0.00803511 -4812.4191375220 1.32E-01
95 Broy./Diag. 0.40E+00 24.0 0.01257453 -4812.1926244645 2.27E-01
96 Broy./Diag. 0.40E+00 30.5 0.00957955 -4812.1088125049 8.38E-02
97 Broy./Diag. 0.40E+00 28.1 0.01793473 -4812.3393698287 -2.31E-01
98 Broy./Diag. 0.40E+00 30.3 0.01390433 -4812.7585122407 -4.19E-01
99 Broy./Diag. 0.40E+00 25.8 0.01510575 -4812.7490514635 9.46E-03
100 Broy./Diag. 0.40E+00 25.8 0.00853383 -4812.2099706544 5.39E-01
Leaving inner SCF loop after reaching 100 steps.
Electronic density on regular grids: -1100.0000000102 -0.0000000102
Core density on regular grids: 1099.9999999987 -0.0000000013
Total charge density on r-space grids: -0.0000000116
Total charge density g-space grids: -0.0000000116
Overlap energy of the core charge distribution: 0.00000177004515
Self energy of the core charge distribution: -6440.27732163004930
Core Hamiltonian energy: 2180.07299919156458
Hartree energy: 224.53889318362485
Exchange-correlation energy: -775.70842374612891
Dispersion energy: -1.18970282679454
Electronic entropic energy: -0.00317982741937
Fermi energy: -0.07966959057648
SCCS| Hartree energy of solute and solvent [Hartree] 225.64993399429204
SCCS| Polarisation energy [Hartree] 0.35676161271678
SCCS| [kcal/mol] 223.871
Total energy: -4812.20997065439769
*** WARNING in qs_scf.F:467 :: SCF run NOT converged ***
Integrated absolute spin density : 0.0000000000
*** WARNING in qs_scf_post_gpw.F:2124 :: Spin contamination estimate not ***
*** implemented for k-points. ***
*** WARNING in qs_scf_post_gpw.F:522 :: Localization and MO related ***
*** output not implemented for k-point calculations! ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -4812.184080605507916
*** WARNING in force_env_methods.F:342 :: To print the stress tensor ***
*** switch on the virial evaluation with the keyword: STRESS_TENSOR ***
-------- Informations at step = 15 ------------
Optimization Method = BFGS
Total Energy = -4812.1840806055
Real energy change = 0.0018432605
Predicted change in energy = -0.0202829802
Scaling factor = 0.9856686881
Step size = 0.3951395767
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 2984.360
Convergence check :
Max. step size = 0.3951395767
Conv. limit for step size = 0.0005000000
Convergence in step size = NO
RMS step size = 0.0669396758
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0434315172
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0047814145
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 16
--------------------------
Spin 1
Number of electrons: 550
Number of occupied orbitals: 550
Number of molecular orbitals: 750
Spin 2
Number of electrons: 550
Number of occupied orbitals: 550
Number of molecular orbitals: 750
Number of orbital functions: 2500
Number of independent orbital functions: 2500
Extrapolation method: initial_guess
*** WARNING in qs_initial_guess.F:262 :: User requested to restart the ***
*** wavefunction from the file named: cp2k-RESTART.wfn. This file does ***
*** not exist. Please check the existence of the file or change properly ***
*** the value of the keyword WFN_RESTART_FILE_NAME. Calculation continues ***
*** using ATOMIC GUESS. ***
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 20.2 0.18709257 -4813.1571087765 -4.81E+03
2 Broy./Diag. 0.40E+00 19.7 0.09738953 -4922.3014306953 -1.09E+02
3 Broy./Diag. 0.40E+00 20.0 0.01099884 -4815.7388903177 1.07E+02
4 Broy./Diag. 0.40E+00 19.9 0.01248439 -4814.2017521737 1.54E+00
5 Broy./Diag. 0.40E+00 30.3 0.04228121 -4810.4992405703 3.70E+00
6 Broy./Diag. 0.40E+00 22.9 0.00137351 -4803.5625214498 6.94E+00
7 Broy./Diag. 0.40E+00 30.2 0.03041980 -4803.2246815240 3.38E-01
8 Broy./Diag. 0.40E+00 28.0 0.05022676 -4802.8144828041 4.10E-01
9 Broy./Diag. 0.40E+00 28.2 0.05054604 -4804.1731257465 -1.36E+00
10 Broy./Diag. 0.40E+00 23.4 0.00063495 -4804.1409821441 3.21E-02
11 Broy./Diag. 0.40E+00 26.9 0.00519963 -4804.0410144426 1.00E-01
12 Broy./Diag. 0.40E+00 30.2 0.10252721 -4804.2181272300 -1.77E-01
13 Broy./Diag. 0.40E+00 27.9 0.09071348 -4806.2366170419 -2.02E+00
14 Broy./Diag. 0.40E+00 30.2 0.01622550 -4809.9924437428 -3.76E+00
15 Broy./Diag. 0.40E+00 25.6 0.01429971 -4810.5462050472 -5.54E-01
16 Broy./Diag. 0.40E+00 30.0 0.03737981 -4810.3577105178 1.88E-01
17 Broy./Diag. 0.40E+00 28.4 0.00850781 -4811.9668361843 -1.61E+00
18 Broy./Diag. 0.40E+00 28.0 0.01381671 -4812.1421882548 -1.75E-01
19 Broy./Diag. 0.40E+00 28.4 0.02008069 -4812.2591965307 -1.17E-01
20 Broy./Diag. 0.40E+00 26.9 0.03351396 -4812.3980895783 -1.39E-01
21 Broy./Diag. 0.40E+00 26.0 0.00960066 -4812.6395213198 -2.41E-01
22 Broy./Diag. 0.40E+00 29.6 0.02409548 -4812.4468716975 1.93E-01
23 Broy./Diag. 0.40E+00 27.5 0.00307750 -4812.2289697050 2.18E-01
24 Broy./Diag. 0.40E+00 29.7 0.03425560 -4812.0666155013 1.62E-01
25 Broy./Diag. 0.40E+00 27.8 0.02552298 -4811.3435336489 7.23E-01
26 Broy./Diag. 0.40E+00 28.7 0.04246310 -4811.0091668039 3.34E-01
27 Broy./Diag. 0.40E+00 26.8 0.02885290 -4813.6313411353 -2.62E+00
28 Broy./Diag. 0.40E+00 28.8 0.04487843 -4813.8467050610 -2.15E-01
29 Broy./Diag. 0.40E+00 27.3 0.00617169 -4814.2733981635 -4.27E-01
30 Broy./Diag. 0.40E+00 27.9 0.04243936 -4814.3051092338 -3.17E-02
31 Broy./Diag. 0.40E+00 25.8 0.00744870 -4814.3060741949 -9.65E-04
32 Broy./Diag. 0.40E+00 39.3 0.03460491 -4814.1302800207 1.76E-01
33 Broy./Diag. 0.40E+00 30.2 0.03502596 -4813.5708727056 5.59E-01
34 Broy./Diag. 0.40E+00 30.0 0.06517719 -4813.4521992342 1.19E-01
35 Broy./Diag. 0.40E+00 29.7 0.03902767 -4812.7386766486 7.14E-01
36 Broy./Diag. 0.40E+00 31.3 0.03205714 -4811.5735460185 1.17E+00
37 Broy./Diag. 0.40E+00 26.8 0.03270123 -4811.3832513894 1.90E-01
38 Broy./Diag. 0.40E+00 23.0 0.00477310 -4812.0185791107 -6.35E-01
39 Broy./Diag. 0.40E+00 29.8 0.06328169 -4812.2059026461 -1.87E-01
40 Broy./Diag. 0.40E+00 29.8 0.05882325 -4813.3359794873 -1.13E+00
41 Broy./Diag. 0.40E+00 30.6 0.03100215 -4813.8140353731 -4.78E-01
42 Broy./Diag. 0.40E+00 23.3 0.00216139 -4812.9752198174 8.39E-01
43 Broy./Diag. 0.40E+00 28.6 0.03118682 -4812.9278605271 4.74E-02
44 Broy./Diag. 0.40E+00 28.0 0.06049152 -4812.9293163505 -1.46E-03
45 Broy./Diag. 0.40E+00 31.4 0.06348240 -4812.7486111217 1.81E-01
46 Broy./Diag. 0.40E+00 30.0 0.03448030 -4812.5039529945 2.45E-01
47 Broy./Diag. 0.40E+00 29.7 0.03583685 -4812.1731115747 3.31E-01
48 Broy./Diag. 0.40E+00 29.2 0.03846509 -4812.0231955727 1.50E-01
49 Broy./Diag. 0.40E+00 29.6 0.02107398 -4812.7685352530 -7.45E-01
50 Broy./Diag. 0.40E+00 29.6 0.07233678 -4812.8713782833 -1.03E-01
51 Broy./Diag. 0.40E+00 29.1 0.07163266 -4813.6674478242 -7.96E-01
52 Broy./Diag. 0.40E+00 29.9 0.03568168 -4814.1525063527 -4.85E-01
53 Broy./Diag. 0.40E+00 27.7 0.03442529 -4813.6163403220 5.36E-01
54 Broy./Diag. 0.40E+00 24.3 0.01034821 -4814.6384157423 -1.02E+00
55 Broy./Diag. 0.40E+00 30.1 0.01992735 -4814.7566588684 -1.18E-01
56 Broy./Diag. 0.40E+00 30.0 0.03011512 -4814.3396037542 4.17E-01
57 Broy./Diag. 0.40E+00 26.8 0.03250550 -4813.4147324391 9.25E-01
58 Broy./Diag. 0.40E+00 26.3 0.00497895 -4814.0385266190 -6.24E-01
59 Broy./Diag. 0.40E+00 24.6 0.01762700 -4814.2202432840 -1.82E-01
60 Broy./Diag. 0.40E+00 27.4 0.03625092 -4814.4627690147 -2.43E-01
61 Broy./Diag. 0.40E+00 27.9 0.03877161 -4814.3483815184 1.14E-01
62 Broy./Diag. 0.40E+00 30.3 0.03399165 -4814.3824182751 -3.40E-02
63 Broy./Diag. 0.40E+00 25.3 0.03427027 -4813.8545271964 5.28E-01
64 Broy./Diag. 0.40E+00 30.9 0.02738416 -4814.4620611541 -6.08E-01
65 Broy./Diag. 0.40E+00 24.5 0.01287759 -4813.9596045676 5.02E-01
66 Broy./Diag. 0.40E+00 27.5 0.02895868 -4813.8104061903 1.49E-01
67 Broy./Diag. 0.40E+00 29.7 0.02545207 -4813.9808295533 -1.70E-01
68 Broy./Diag. 0.40E+00 29.8 0.01765214 -4813.5129230136 4.68E-01
69 Broy./Diag. 0.40E+00 29.8 0.15293294 -4813.8048960726 -2.92E-01
70 Broy./Diag. 0.40E+00 25.6 0.01049796 -4816.4896164494 -2.68E+00
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