Convergence problem for lanthanide ion
ningz... at gmail.com
ningz... at gmail.com
Fri Dec 8 11:58:21 UTC 2017
Dear all,
I want to use CP2K to simulate some lanthanide complex. So I choose a
lanthnide hydrate to do some tests. But I find that it is very hard to
converge the system. As you can see my attached file, it is hard to get
convergence for every SCF in geometry optimization. My cutoff is 400. Can
anyone give a help for me?
Thank you,
Zhi
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DBCSR| Multiplication driver BLAS
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Maximum elements for images UNLIMITED
DBCSR| Multiplicative factor virtual images 1
DBCSR| 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 2017-12-08 10:12:31.769
***** ** *** *** ** PROGRAM STARTED ON cu20
** **** ****** PROGRAM STARTED BY lujb
***** ** ** ** ** PROGRAM PROCESS ID 786
**** ** ******* ** PROGRAM STARTED IN /home/lujb/lanthanide_solution/test/N
d
CP2K| version string: CP2K version 4.1
CP2K| source code revision number: svn:17462
CP2K| cp2kflags: libint fftw3 parallel mpi3 scalapack libderiv_max_am1=5 libint
CP2K| _max_am=6
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Wed Oct 18 09:44:03 CST 2017
CP2K| Program compiled on mu01
CP2K| Program compiled for ../arch/Linux-x86-64-intel-host
CP2K| Data directory path /home/lujb/bin/cp2k_4.1_install/cp2k-4.1/data
CP2K| Input file name input.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name ./BASIS_MOLOPT
GLOBAL| Potential file name ./POTENTIAL
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name input
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 F
GLOBAL| Global print level LOW
GLOBAL| Total number of message passing processes 4
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name : Intel(R) Xeon(R) CPU E5-2660 v3 @ 2.60GHz
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 131747704 131747704 131747704 131747704
MEMORY| MemFree 120319652 120319652 120319652 120319652
MEMORY| Buffers 147552 147552 147552 147552
MEMORY| Cached 3629452 3629452 3629452 3629452
MEMORY| Slab 191280 191280 191280 191280
MEMORY| SReclaimable 128920 128920 128920 128920
MEMORY| MemLikelyFree 124225576 124225576 124225576 124225576
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000 - 2016) **
** **
*******************************************************************************
SCF PARAMETERS Density guess: RESTART
--------------------------------------------------------
max_scf: 60
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-06
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
--------------------------------------------------------
Outer loop SCF in use
No variables optimised in outer loop
eps_scf 1.00E-06
max_scf 5
No outer loop optimization
step_size 5.00E-01
*******************************************************************************
*** STARTING GEOMETRY OPTIMIZATION ***
*** BFGS ***
*******************************************************************************
Spin 1
Number of electrons: 39
Number of occupied orbitals: 39
Number of molecular orbitals: 39
Spin 2
Number of electrons: 36
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 226
Number of independent orbital functions: 226
Extrapolation method: initial_guess
*** WARNING in qs_initial_guess.F:262 :: User requested to restart the ***
*** wavefunction from the file named: input-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
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
Line search : 3PNT : 3 energies
stepsize : 0.15000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.12E+00 30.5 0.06469598 -185.1059775643 -1.85E+02
2 OT LS 0.17E+00 17.5 -189.2443741645
3 OT LS 0.14E+00 18.1 -189.0729212355
4 OT CG 0.11E+00 30.7 0.06800595 -189.2423406108 -4.14E+00
5 OT LS 0.54E-01 19.3 -188.9060431794
6 OT LS 0.52E-01 18.3 -190.7773674462
7 OT CG 0.41E-01 28.9 0.03386662 -190.8134132915 -1.57E+00
8 OT LS 0.58E-01 18.1 -191.4815841114
9 OT LS 0.21E+00 18.0 -191.7087468428
10 OT CG 0.17E+00 31.3 0.02001544 -192.4578732369 -1.64E+00
11 OT LS 0.24E+00 17.8 -192.7021875612
12 OT LS 0.12E+00 17.3 -192.4860884084
13 OT CG 0.98E-01 30.7 0.01513328 -192.7475269694 -2.90E-01
14 OT LS 0.14E+00 18.5 -192.9815823654
15 OT LS 0.13E+00 19.2 -192.9927866909
16 OT CG 0.10E+00 29.2 0.00710150 -192.9943481030 -2.47E-01
17 OT LS 0.14E+00 17.7 -193.0626879314
18 OT LS 0.23E+00 18.4 -193.0793019481
19 OT CG 0.19E+00 29.6 0.00615186 -193.0935870886 -9.92E-02
20 OT LS 0.26E+00 18.4 -193.1862980157
21 OT LS 0.34E+00 18.4 -193.2034456054
22 OT CG 0.27E+00 30.4 0.00759052 -193.2043202644 -1.11E-01
23 OT LS 0.13E+00 17.3 -193.1595595054
24 OT LS 0.11E+00 17.2 -193.2575475611
25 OT CG 0.91E-01 30.3 0.00744563 -193.2581489228 -5.38E-02
26 OT LS 0.13E+00 18.6 -193.3267961833
27 OT LS 0.21E+00 17.7 -193.3438522137
28 OT CG 0.17E+00 30.5 0.00549896 -193.3599274721 -1.02E-01
29 OT LS 0.24E+00 19.0 -193.4140474070
30 OT LS 0.22E+00 18.9 -193.4156708302
31 OT CG 0.17E+00 28.8 0.00387669 -193.4165375415 -5.66E-02
32 OT LS 0.24E+00 17.6 -193.4423708175
33 OT LS 0.21E+00 18.0 -193.4422481868
34 OT CG 0.16E+00 30.9 0.00269087 -193.4430762663 -2.65E-02
35 OT LS 0.23E+00 19.1 -193.4561271899
36 OT LS 0.23E+00 18.3 -193.4573444822
37 OT CG 0.19E+00 29.1 0.00180492 -193.4573457809 -1.43E-02
38 OT LS 0.26E+00 18.3 -193.4634588532
39 OT LS 0.23E+00 18.1 -193.4635541942
40 OT CG 0.18E+00 31.4 0.00124851 -193.4636787472 -6.33E-03
41 OT LS 0.26E+00 19.0 -193.4667475688
42 OT LS 0.25E+00 17.8 -193.4669833438
43 OT CG 0.20E+00 28.3 0.00100522 -193.4669854495 -3.31E-03
44 OT LS 0.28E+00 17.8 -193.4691369762
45 OT LS 0.27E+00 18.1 -193.4692883569
46 OT CG 0.22E+00 31.2 0.00089726 -193.4692915436 -2.31E-03
47 OT LS 0.30E+00 19.0 -193.4711858332
48 OT LS 0.30E+00 17.5 -193.4713502471
49 OT CG 0.24E+00 29.0 0.00079649 -193.4713503074 -2.06E-03
50 OT LS 0.34E+00 18.1 -193.4728808900
51 OT LS 0.29E+00 18.0 -193.4729024413
52 OT CG 0.24E+00 31.7 0.00068106 -193.4729346594 -1.58E-03
53 OT LS 0.33E+00 18.4 -193.4739262183
54 OT LS 0.25E+00 17.3 -193.4738381251
55 OT CG 0.20E+00 29.2 0.00055420 -193.4739308352 -9.96E-04
56 OT LS 0.28E+00 18.1 -193.4745676277
57 OT LS 0.26E+00 18.6 -193.4745901238
58 OT CG 0.21E+00 30.9 0.00043295 -193.4745972731 -6.66E-04
59 OT LS 0.29E+00 17.5 -193.4749742363
60 OT LS 0.24E+00 17.6 -193.4749703573
Leaving inner SCF loop after reaching 60 steps.
Electronic density on regular grids: -74.9999999799 0.0000000201
Core density on regular grids: 78.0000000000 -0.0000000000
Total charge density on r-space grids: 3.0000000200
Total charge density g-space grids: 3.0000000200
Overlap energy of the core charge distribution: 0.00000032041672
Self energy of the core charge distribution: -459.11621877694944
Core Hamiltonian energy: 133.14684430598476
Hartree energy: 172.93305422231526
Exchange-correlation energy: -40.43865042909410
Total energy: -193.47497035732675
outer SCF iter = 1 RMS gradient = 0.43E-03 energy = -193.4749703573
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
Line search : 3PNT : 3 energies
stepsize : 0.15000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.12E+00 48.6 0.00033822 -193.4749834592 -3.86E-04
2 OT LS 0.17E+00 18.8 -193.4751896144
3 OT LS 0.53E+00 18.7 -193.4752572652
4 OT CG 0.42E+00 28.4 0.00015812 -193.4754968958 -5.13E-04
5 OT LS 0.59E+00 18.3 -193.4755718569
6 OT LS 0.36E+00 18.2 -193.4755428323
7 OT CG 0.29E+00 29.9 0.00014436 -193.4755740414 -7.71E-05
8 OT LS 0.40E+00 18.5 -193.4756658676
9 OT LS 0.14E+01 18.5 -193.4756968616
10 OT CG 0.12E+01 29.9 0.00018275 -193.4758322431 -2.58E-04
11 OT LS 0.58E+00 17.3 -193.4755880853
12 OT LS 0.42E+00 17.5 -193.4759345578
13 OT CG 0.34E+00 30.5 0.00011994 -193.4759520007 -1.20E-04
14 OT LS 0.47E+00 17.9 -193.4760182515
15 OT LS 0.95E+00 18.1 -193.4760367562
16 OT CG 0.76E+00 30.5 0.00015934 -193.4760649910 -1.13E-04
17 OT LS 0.11E+01 18.9 -193.4762365773
18 OT LS 0.78E+00 18.3 -193.4762150613
19 OT CG 0.63E+00 27.9 0.00017014 -193.4762368189 -1.72E-04
20 OT LS 0.88E+00 17.8 -193.4763557067
21 OT LS 0.51E+00 18.1 -193.4762959405
22 OT CG 0.41E+00 31.4 0.00017687 -193.4763624687 -1.26E-04
23 OT LS 0.57E+00 18.8 -193.4765365723
24 OT LS 0.11E+01 17.3 -193.4765843715
25 OT CG 0.89E+00 28.8 0.00023993 -193.4766626701 -3.00E-04
26 OT LS 0.12E+01 17.8 -193.4768318767
27 OT LS 0.52E+00 18.2 -193.4763859489
28 OT CG 0.42E+00 31.9 0.00023941 -193.4769561043 -2.93E-04
29 OT LS 0.59E+00 18.8 -193.4772198312
30 OT LS 0.57E+00 17.1 -193.4772393447
31 OT CG 0.46E+00 29.4 0.00015504 -193.4772395907 -2.83E-04
32 OT LS 0.64E+00 17.9 -193.4773304757
33 OT LS 0.44E+00 18.0 -193.4773130904
34 OT CG 0.36E+00 31.3 0.00010886 -193.4773305317 -9.09E-05
35 OT LS 0.50E+00 17.9 -193.4773807056
36 OT LS 0.59E+00 17.2 -193.4773886017
37 OT CG 0.47E+00 30.5 0.00010940 -193.4773899498 -5.94E-05
38 OT LS 0.66E+00 18.4 -193.4774487854
39 OT LS 0.62E+00 18.8 -193.4774522298
40 OT CG 0.50E+00 30.2 0.00010819 -193.4774524492 -6.25E-05
41 OT LS 0.70E+00 17.0 -193.4775135633
42 OT LS 0.66E+00 18.1 -193.4775175011
43 OT CG 0.53E+00 30.1 0.00009609 -193.4775176367 -6.52E-05
44 OT LS 0.74E+00 18.8 -193.4775801392
45 OT LS 0.11E+01 18.4 -193.4775942047
46 OT CG 0.89E+00 28.5 0.00013147 -193.4776042216 -8.66E-05
47 OT LS 0.12E+01 18.0 -193.4777261952
48 OT LS 0.85E+00 18.1 -193.4777005216
49 OT CG 0.68E+00 30.7 0.00016563 -193.4777265530 -1.22E-04
50 OT LS 0.96E+00 17.0 -193.4778811119
51 OT LS 0.70E+00 17.7 -193.4778593351
52 OT CG 0.56E+00 29.8 0.00020235 -193.4778811940 -1.55E-04
53 OT LS 0.78E+00 17.9 -193.4781709457
54 OT LS 0.71E+00 18.5 -193.4781835818
55 OT CG 0.57E+00 30.8 0.00024423 -193.4781910547 -3.10E-04
56 OT LS 0.80E+00 18.3 -193.4782709135
57 OT LS 0.35E+00 17.2 -193.4781000483
58 OT CG 0.28E+00 28.5 0.00021016 -193.4783704311 -1.79E-04
59 OT LS 0.39E+00 18.2 -193.4785256161
60 OT LS 0.55E+00 18.8 -193.4785578979
Leaving inner SCF loop after reaching 60 steps.
Electronic density on regular grids: -74.9999999800 0.0000000200
Core density on regular grids: 78.0000000000 -0.0000000000
Total charge density on r-space grids: 3.0000000200
Total charge density g-space grids: 3.0000000200
Overlap energy of the core charge distribution: 0.00000032041672
Self energy of the core charge distribution: -459.11621877694944
Core Hamiltonian energy: 133.12911767805412
Hartree energy: 172.94561922490556
Exchange-correlation energy: -40.43707634434630
Total energy: -193.47855789791933
outer SCF iter = 2 RMS gradient = 0.21E-03 energy = -193.4785578979
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
Line search : 3PNT : 3 energies
stepsize : 0.15000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.12E+00 49.5 0.00017666 -193.4785745365 -2.04E-04
2 OT LS 0.17E+00 18.2 -193.4786218684
3 OT LS 0.24E+00 18.9 -193.4786317568
4 OT CG 0.19E+00 30.3 0.00009960 -193.4786369176 -6.24E-05
5 OT LS 0.26E+00 17.1 -193.4786654832
6 OT LS 0.95E+00 17.6 -193.4786751394
7 OT CG 0.76E+00 30.2 0.00007514 -193.4787162270 -7.93E-05
8 OT LS 0.11E+01 18.7 -193.4787352713
9 OT LS 0.51E+00 19.1 -193.4787131181
10 OT CG 0.41E+00 29.3 0.00006058 -193.4787407222 -2.45E-05
11 OT LS 0.58E+00 17.2 -193.4787578973
12 OT LS 0.62E+00 18.1 -193.4787600372
13 OT CG 0.50E+00 30.3 0.00005267 -193.4787601523 -1.94E-05
14 OT LS 0.70E+00 18.9 -193.4787769505
15 OT LS 0.88E+00 18.8 -193.4787799323
16 OT CG 0.70E+00 29.3 0.00005137 -193.4787807892 -2.06E-05
17 OT LS 0.98E+00 17.0 -193.4787903947
18 OT LS 0.51E+00 17.6 -193.4787820276
19 OT CG 0.40E+00 30.0 0.00004699 -193.4787920994 -1.13E-05
20 OT LS 0.57E+00 18.6 -193.4788002628
21 OT LS 0.44E+00 18.9 -193.4787996156
22 OT CG 0.35E+00 29.0 0.00003163 -193.4788003122 -8.21E-06
23 OT LS 0.49E+00 17.2 -193.4788053190
24 OT LS 0.11E+01 18.1 -193.4788067919
25 OT CG 0.88E+00 30.7 0.00003821 -193.4788097007 -9.39E-06
26 OT LS 0.12E+01 18.9 -193.4788270745
27 OT LS 0.21E+01 19.0 -193.4788313832
28 OT CG 0.17E+01 28.4 0.00007276 -193.4788352542 -2.56E-05
29 OT LS 0.83E+00 17.5 -193.4787362294
30 OT LS 0.49E+00 18.0 -193.4788463886
31 OT CG 0.39E+00 31.0 0.00006072 -193.4788572384 -2.20E-05
32 OT LS 0.55E+00 19.0 -193.4788691732
33 OT LS 0.38E+00 18.1 -193.4788668533
34 OT CG 0.30E+00 28.6 0.00002808 -193.4788691842 -1.19E-05
35 OT LS 0.43E+00 18.3 -193.4788714277
36 OT LS 0.34E+00 18.4 -193.4788713053
37 OT CG 0.27E+00 31.0 0.00001657 -193.4788714522 -2.27E-06
38 OT LS 0.38E+00 17.2 -193.4788724729
39 OT LS 0.71E+00 17.5 -193.4788727448
40 OT CG 0.56E+00 29.9 0.00001753 -193.4788730934 -1.64E-06
41 OT LS 0.79E+00 18.7 -193.4788752072
42 OT LS 0.10E+01 18.6 -193.4788755896
43 OT CG 0.80E+00 29.1 0.00002452 -193.4788757083 -2.61E-06
44 OT LS 0.11E+01 18.3 -193.4788788311
45 OT LS 0.65E+00 17.8 -193.4788772245
46 OT CG 0.52E+00 30.1 0.00002653 -193.4788790194 -3.31E-06
47 OT LS 0.73E+00 18.3 -193.4788832410
48 OT LS 0.80E+00 18.3 -193.4788838057
49 OT CG 0.64E+00 29.4 0.00002373 -193.4788838482 -4.83E-06
50 OT LS 0.90E+00 17.2 -193.4788868324
51 OT LS 0.62E+00 17.1 -193.4788862480
52 OT CG 0.50E+00 30.3 0.00002417 -193.4788868348 -2.99E-06
53 OT LS 0.70E+00 17.7 -193.4788892528
54 OT LS 0.48E+00 18.1 -193.4788887822
55 OT CG 0.39E+00 31.0 0.00001811 -193.4788892547 -2.42E-06
56 OT LS 0.54E+00 18.9 -193.4788908605
57 OT LS 0.76E+00 17.9 -193.4788911940
58 OT CG 0.61E+00 28.8 0.00001997 -193.4788913613 -2.11E-06
59 OT LS 0.85E+00 18.1 -193.4788934344
60 OT LS 0.61E+00 18.0 -193.4788931300
Leaving inner SCF loop after reaching 60 steps.
Electronic density on regular grids: -74.9999999382 0.0000000618
Core density on regular grids: 78.0000000000 -0.0000000000
Total charge density on r-space grids: 3.0000000618
Total charge density g-space grids: 3.0000000618
Overlap energy of the core charge distribution: 0.00000032041672
Self energy of the core charge distribution: -459.11621877694944
Core Hamiltonian energy: 133.12255061965647
Hartree energy: 172.95108578500020
Exchange-correlation energy: -40.43631107811470
Total energy: -193.47889312999072
outer SCF iter = 3 RMS gradient = 0.20E-04 energy = -193.4788931300
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
Line search : 3PNT : 3 energies
stepsize : 0.15000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.12E+00 50.7 0.00002238 -193.4788934347 -2.07E-06
2 OT LS 0.60E-01 18.7 -193.4788933808
3 OT LS 0.24E+00 17.1 -193.4788933956
4 OT CG 0.19E+00 28.8 0.00001651 -193.4788934238 1.09E-08
5 OT LS 0.27E+00 18.0 -193.4788942322
6 OT LS 0.54E+00 18.5 -193.4788948797
7 OT CG 0.43E+00 31.6 0.00001546 -193.4788986044 -5.18E-06
8 OT LS 0.60E+00 17.9 -193.4789119634
9 OT LS 0.12E+01 17.4 -193.4789195975
10 OT CG 0.96E+00 30.0 0.00003525 -193.4789566181 -5.80E-05
11 OT LS 0.13E+01 18.0 -193.4803349857
12 OT LS 0.27E+01 18.6 -193.4813870376
13 OT CG 0.22E+01 30.9 0.00010074 -193.4872986722 -8.34E-03
14 OT LS 0.30E+01 17.3 -193.8190548214
15 OT LS 0.60E+01 18.2 -194.0391658787
16 OT CG 0.48E+01 30.9 0.00891293 -194.7608669318 -1.27E+00
17 OT LS 0.24E+01 19.5 -175.0902494028
18 OT LS 0.48E-01 18.6 -187.9504776087
19 OT CG 0.39E-01 29.0 0.00646918 -194.8165096472 -5.56E-02
20 OT LS 0.54E-01 17.8 -194.8414942861
21 OT LS 0.22E+00 18.2 -194.8501072277
22 OT CG 0.17E+00 31.5 0.00245429 -194.8955937772 -7.91E-02
23 OT LS 0.24E+00 17.2 -194.9079292117
24 OT LS 0.26E+00 17.4 -194.9094703552
25 OT CG 0.21E+00 30.4 0.00176721 -194.9095606173 -1.40E-02
26 OT LS 0.29E+00 18.6 -194.9173617479
27 OT LS 0.33E+00 18.8 -194.9184554445
28 OT CG 0.26E+00 28.7 0.00151359 -194.9185767318 -9.02E-03
29 OT LS 0.37E+00 18.2 -194.9273631453
30 OT LS 0.70E+00 18.2 -194.9297434755
31 OT CG 0.56E+00 30.3 0.00278378 -194.9329036924 -1.43E-02
32 OT LS 0.79E+00 18.4 -195.0055508034
33 OT LS 0.93E+00 18.4 -195.0170410552
34 OT CG 0.75E+00 30.3 0.00723459 -195.0084214624 -7.55E-02
35 OT LS 0.37E+00 17.2 -194.8728168358
36 OT LS 0.31E+00 17.0 -195.1416390621
37 OT CG 0.25E+00 30.7 0.00623962 -195.1464017955 -1.38E-01
38 OT LS 0.35E+00 18.1 -195.2514945985
39 OT LS 0.33E+00 18.5 -195.2580425323
40 OT CG 0.26E+00 31.2 0.00607397 -195.2584454566 -1.12E-01
41 OT LS 0.37E+00 18.9 -195.3666204808
42 OT LS 0.37E+00 18.4 -195.3760018195
43 OT CG 0.29E+00 29.1 0.00575161 -195.3760129509 -1.18E-01
44 OT LS 0.41E+00 18.3 -195.4749166342
45 OT LS 0.33E+00 18.2 -195.4694074244
46 OT CG 0.26E+00 32.4 0.00554497 -195.4763567329 -1.00E-01
47 OT LS 0.37E+00 18.6 -195.5676029769
48 OT LS 0.37E+00 17.2 -195.5759826097
49 OT CG 0.30E+00 29.3 0.00584478 -195.5759761936 -9.96E-02
50 OT LS 0.41E+00 18.3 -195.6653836362
51 OT LS 0.32E+00 18.8 -195.6576161374
52 OT CG 0.25E+00 32.1 0.00385577 -195.6657839964 -8.98E-02
53 OT LS 0.36E+00 18.5 -195.6997931766
54 OT LS 0.28E+00 17.9 -195.6970890702
55 OT CG 0.22E+00 29.3 0.00305551 -195.6999722160 -3.42E-02
56 OT LS 0.31E+00 18.0 -195.7260187384
57 OT LS 0.43E+00 18.5 -195.7313267593
58 OT CG 0.34E+00 32.3 0.00321572 -195.7338706201 -3.39E-02
59 OT LS 0.48E+00 17.9 -195.7675094476
60 OT LS 0.38E+00 17.6 -195.7654498934
Leaving inner SCF loop after reaching 60 steps.
Electronic density on regular grids: -75.6473997265 -0.6473997265
Core density on regular grids: 78.0000000000 -0.0000000000
Total charge density on r-space grids: 2.3526002735
Total charge density g-space grids: 2.3526002735
Overlap energy of the core charge distribution: 0.00000032041672
Self energy of the core charge distribution: -459.11621877694944
Core Hamiltonian energy: 131.85227139162450
Hartree energy: 172.25499799856888
Exchange-correlation energy: -40.75650082708292
Total energy: -195.76544989342221
outer SCF iter = 4 RMS gradient = 0.32E-02 energy = -195.7654498934
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
Line search : 3PNT : 3 energies
stepsize : 0.15000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.12E+00 47.8 0.00641015 -195.7678534976 -3.40E-02
2 OT LS 0.60E-01 18.1 -195.6622671077
3 OT LS 0.12E-02 19.0 -195.7170383603
4 OT CG 0.96E-03 30.6 0.00639857 -195.7668773349 9.76E-04
5 OT LS 0.48E-03 17.3 -195.7660938389
6 OT LS 0.96E-05 17.3 -195.7664857192
7 OT CG 0.77E-05 30.2 0.00639848 -195.7668695052 7.83E-06
8 OT LS 0.38E-05 18.8 -195.7668632412
9 OT LS 0.77E-07 19.1 -195.7668663732
10 OT CG 0.61E-07 29.2 0.00639847 -195.7668694425 6.26E-08
11 OT LS 0.31E-07 17.5 -195.7668693924
12 OT LS 0.61E-09 18.2 -195.7668694175
13 OT CG 0.49E-09 30.7 0.00639847 -195.7668694420 5.01E-10
14 OT LS 0.25E-09 18.9 -195.7668694416
15 OT LS 0.98E-09 17.7 -195.7668694418
16 OT CG 0.79E-09 30.0 0.00639847 -195.7668694412 8.02E-10
17 OT LS 0.39E-09 18.0 -195.7668694406
18 OT LS 0.79E-11 18.1 -195.7668694409
19 OT CG 0.63E-11 30.6 0.00639847 -195.7668694412 6.37E-12
20 OT LS 0.31E-11 18.4 -195.7668694412
21 OT LS 0.13E-10 18.1 -195.7668694412
22 OT CG 0.10E-10 29.1 0.00639847 -195.7668694412 1.03E-11
23 OT LS 0.50E-11 17.4 -195.7668694412
24 OT LS 0.20E-10 18.6 -195.7668694412
25 OT CG 0.16E-10 30.3 0.00639847 -195.7668694412 1.65E-11
26 OT LS 0.81E-11 18.2 -195.7668694412
27 OT LS 0.16E-12 18.7 -195.7668694412
28 OT CG 0.13E-12 31.6 0.00639847 -195.7668694412 5.68E-14
29 OT LS 0.64E-13 17.4 -195.7668694412
30 OT LS 0.26E-12 17.1 -195.7668694412
31 OT CG 0.21E-12 29.5 0.00639847 -195.7668694412 2.84E-13
32 OT LS 0.10E-12 18.1 -195.7668694412
33 OT LS 0.41E-12 19.0 -195.7668694412
34 OT CG 0.33E-12 31.0 0.00639847 -195.7668694412 2.84E-13
35 OT LS 0.16E-12 17.2 -195.7668694412
36 OT LS 0.66E-12 17.2 -195.7668694412
37 OT CG 0.53E-12 30.0 0.00639847 -195.7668694412 5.68E-13
38 OT LS 0.26E-12 18.6 -195.7668694412
39 OT LS 0.53E-14 18.8 -195.7668694412
40 OT CG 0.42E-14 29.1 0.00639847 -195.7668694412 0.00E+00
41 OT LS 0.21E-14 17.8 -195.7668694412
42 OT LS 0.84E-14 18.3 -195.7668694412
43 OT CG 0.68E-14 30.9 0.00639847 -195.7668694412 -2.84E-14
44 OT LS 0.34E-14 18.6 -195.7668694412
45 OT LS 0.14E-13 17.4 -195.7668694412
46 OT CG 0.11E-13 30.0 0.00639847 -195.7668694412 2.84E-14
47 OT LS 0.54E-14 18.1 -195.7668694412
48 OT LS 0.27E-14 19.0 -195.7668694412
49 OT CG 0.22E-14 29.4 0.00639847 -195.7668694412 0.00E+00
50 OT LS 0.30E-14 17.8 -195.7668694412
51 OT LS 0.61E-14 18.2 -195.7668694412
52 OT CG 0.48E-14 30.9 0.00639847 -195.7668694412 0.00E+00
53 OT LS 0.24E-14 18.6 -195.7668694412
54 OT LS 0.97E-14 17.2 -195.7668694412
55 OT CG 0.77E-14 30.1 0.00639847 -195.7668694412 2.84E-14
56 OT LS 0.11E-13 17.7 -195.7668694412
57 OT LS 0.22E-13 18.1 -195.7668694412
58 OT CG 0.17E-13 30.5 0.00639847 -195.7668694412 0.00E+00
59 OT LS 0.87E-14 18.3 -195.7668694412
60 OT LS 0.35E-13 18.1 -195.7668694412
Leaving inner SCF loop after reaching 60 steps.
Electronic density on regular grids: -75.6412046955 -0.6412046955
Core density on regular grids: 78.0000000000 -0.0000000000
Total charge density on r-space grids: 2.3587953044
Total charge density g-space grids: 2.3587953044
Overlap energy of the core charge distribution: 0.00000032041672
Self energy of the core charge distribution: -459.11621877694944
Core Hamiltonian energy: 131.98323709958819
Hartree energy: 172.14669054889148
Exchange-correlation energy: -40.78057863313725
Total energy: -195.76686944119024
outer SCF iter = 5 RMS gradient = 0.64E-02 energy = -195.7668694412
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
Line search : 3PNT : 3 energies
stepsize : 0.15000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.12E+00 47.4 0.00639335 -195.7668694412 5.68E-14
2 OT LS 0.60E-01 17.1 -195.6607975439
3 OT LS 0.12E-02 18.9 -195.7157957817
4 OT CG 0.96E-03 30.2 0.00638184 -195.7658877892 9.82E-04
5 OT LS 0.48E-03 17.9 -195.7650999212
6 OT LS 0.96E-05 18.6 -195.7654939865
7 OT CG 0.77E-05 31.6 0.00638175 -195.7658799157 7.87E-06
8 OT LS 0.38E-05 17.3 -195.7658736168
9 OT LS 0.77E-07 17.1 -195.7658767662
10 OT CG 0.61E-07 30.4 0.00638175 -195.7658798527 6.30E-08
11 OT LS 0.31E-07 18.2 -195.7658798023
12 OT LS 0.61E-09 19.1 -195.7658798275
13 OT CG 0.49E-09 30.2 0.00638175 -195.7658798522 5.04E-10
14 OT LS 0.25E-09 17.3 -195.7658798518
15 OT LS 0.98E-09 17.3 -195.7658798520
16 OT CG 0.79E-09 30.0 0.00638175 -195.7658798514 8.06E-10
17 OT LS 0.39E-09 18.8 -195.7658798508
18 OT LS 0.16E-08 19.8 -195.7658798511
19 OT CG 0.13E-08 30.6 0.00638175 -195.7658798501 1.29E-09
20 OT LS 0.63E-09 17.4 -195.7658798491
21 OT LS 0.25E-08 17.3 -195.7658798496
22 OT CG 0.20E-08 30.3 0.00638174 -195.7658798481 2.06E-09
23 OT LS 0.10E-08 18.7 -195.7658798464
24 OT LS 0.20E-10 19.5 -195.7658798472
25 OT CG 0.16E-10 29.9 0.00638174 -195.7658798480 1.65E-11
26 OT LS 0.81E-11 17.4 -195.7658798480
27 OT LS 0.32E-10 18.3 -195.7658798480
28 OT CG 0.26E-10 30.7 0.00638174 -195.7658798480 2.64E-11
29 OT LS 0.13E-10 19.1 -195.7658798480
30 OT LS 0.52E-10 19.0 -195.7658798480
31 OT CG 0.41E-10 28.7 0.00638174 -195.7658798480 4.23E-11
32 OT LS 0.21E-10 17.5 -195.7658798479
33 OT LS 0.41E-12 18.3 -195.7658798480
34 OT CG 0.33E-12 31.0 0.00638174 -195.7658798480 2.84E-13
35 OT LS 0.16E-12 19.0 -195.7658798480
36 OT LS 0.66E-12 17.4 -195.7658798480
37 OT CG 0.53E-12 29.3 0.00638174 -195.7658798480 5.68E-13
38 OT LS 0.26E-12 18.3 -195.7658798480
39 OT LS 0.11E-11 18.8 -195.7658798480
40 OT CG 0.84E-12 30.8 0.00638174 -195.7658798480 8.81E-13
41 OT LS 0.42E-12 17.2 -195.7658798480
42 OT LS 0.84E-14 18.1 -195.7658798480
43 OT CG 0.68E-14 29.9 0.00638174 -195.7658798480 -2.84E-14
44 OT LS 0.95E-14 18.1 -195.7658798480
45 OT LS 0.19E-13 18.5 -195.7658798480
46 OT CG 0.15E-13 31.1 0.00638174 -195.7658798480 5.68E-14
47 OT LS 0.21E-13 18.1 -195.7658798480
48 OT LS 0.42E-13 17.5 -195.7658798480
49 OT CG 0.34E-13 29.3 0.00638174 -195.7658798480 2.84E-14
50 OT LS 0.17E-13 19.0 -195.7658798480
51 OT LS 0.14E-13 18.2 -195.7658798480
52 OT CG 0.11E-13 30.1 0.00638174 -195.7658798480 2.84E-14
53 OT LS 0.16E-13 19.0 -195.7658798480
54 OT LS 0.79E-14 19.1 -195.7658798480
55 OT CG 0.63E-14 29.5 0.00638174 -195.7658798480 -5.68E-14
56 OT LS 0.32E-14 17.4 -195.7658798480
57 OT LS 0.13E-13 17.9 -195.7658798480
58 OT CG 0.10E-13 30.4 0.00638174 -195.7658798480 5.68E-14
59 OT LS 0.51E-14 19.2 -195.7658798480
60 OT LS 0.25E-14 19.8 -195.7658798480
Leaving inner SCF loop after reaching 60 steps.
Electronic density on regular grids: -75.6400608667 -0.6400608667
Core density on regular grids: 78.0000000000 -0.0000000000
Total charge density on r-space grids: 2.3599391333
Total charge density g-space grids: 2.3599391333
Overlap energy of the core charge distribution: 0.00000032041672
Self energy of the core charge distribution: -459.11621877694944
Core Hamiltonian energy: 131.98143727934155
Hartree energy: 172.14888907896119
Exchange-correlation energy: -40.77998774974293
Total energy: -195.76587984797288
outer SCF iter = 6 RMS gradient = 0.64E-02 energy = -195.7658798480
outer SCF loop FAILED to converge after 6 iterations or 360 steps
*** WARNING in qs_scf.F:467 :: SCF run NOT converged ***
Integrated absolute spin density : 5.0506586855
Ideal and single determinant S**2 : 3.750000 2.224239
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -195.765879847972883
-------- Informations at step = 0 ------------
Optimization Method = BFGS
Total Energy = -195.7658798480
Used time = 8011.965
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 1
--------------------------
Spin 1
Number of electrons: 39
Number of occupied orbitals: 39
Number of molecular orbitals: 39
Spin 2
Number of electrons: 36
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 226
Number of independent orbital functions: 226
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
Line search : 3PNT : 3 energies
stepsize : 0.15000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.12E+00 24.8 0.02015807 -192.6943220555 -1.93E+02
2 OT LS 0.17E+00 18.3 -193.2363134292
3 OT LS 0.13E+00 19.0 -193.1921627652
4 OT CG 0.10E+00 30.5 0.00962772 -193.2424444948 -5.48E-01
5 OT LS 0.15E+00 17.6 -193.3513073823
6 OT LS 0.16E+00 18.4 -193.3649980723
7 OT CG 0.13E+00 30.3 0.00512226 -193.3660172523 -1.24E-01
8 OT LS 0.18E+00 19.5 -193.4001441716
9 OT LS 0.15E+00 18.9 -193.4003823036
10 OT CG 0.12E+00 29.5 0.00294619 -193.4012609016 -3.52E-02
11 OT LS 0.17E+00 18.4 -193.4133616863
12 OT LS 0.18E+00 18.3 -193.4148271503
13 OT CG 0.15E+00 30.8 0.00160286 -193.4148854483 -1.36E-02
14 OT LS 0.21E+00 17.4 -193.4185124834
15 OT LS 0.17E+00 17.6 -193.4184826689
16 OT CG 0.14E+00 30.2 0.00102043 -193.4186000352 -3.71E-03
17 OT LS 0.20E+00 18.9 -193.4202128035
18 OT LS 0.20E+00 18.4 -193.4203711361
19 OT CG 0.16E+00 29.2 0.00070731 -193.4203716102 -1.77E-03
20 OT LS 0.22E+00 18.6 -193.4212065504
21 OT LS 0.21E+00 17.7 -193.4212533312
22 OT CG 0.17E+00 30.5 0.00045987 -193.4212570524 -8.85E-04
23 OT LS 0.24E+00 18.6 -193.4216466746
24 OT LS 0.24E+00 18.7 -193.4216840374
25 OT CG 0.19E+00 30.1 0.00036892 -193.4216841374 -4.27E-04
26 OT LS 0.27E+00 17.5 -193.4219236704
27 OT LS 0.21E+00 17.3 -193.4219051845
28 OT CG 0.17E+00 30.5 0.00030259 -193.4219252704 -2.41E-04
29 OT LS 0.23E+00 16.9 -193.4220982960
30 OT LS 0.25E+00 18.3 -193.4221203060
31 OT CG 0.20E+00 30.6 0.00025567 -193.4221216952 -1.96E-04
32 OT LS 0.28E+00 19.1 -193.4222676057
33 OT LS 0.29E+00 18.9 -193.4222817785
34 OT CG 0.23E+00 29.4 0.00022612 -193.4222818268 -1.60E-04
35 OT LS 0.32E+00 17.6 -193.4223902334
36 OT LS 0.25E+00 18.1 -193.4223821813
37 OT CG 0.20E+00 30.7 0.00019239 -193.4223909840 -1.09E-04
38 OT LS 0.28E+00 19.2 -193.4224557239
39 OT LS 0.21E+00 18.9 -193.4224472814
40 OT CG 0.17E+00 28.5 0.00014220 -193.4224557691 -6.48E-05
41 OT LS 0.23E+00 17.7 -193.4224896511
42 OT LS 0.21E+00 18.2 -193.4224903929
43 OT CG 0.16E+00 31.1 0.00009701 -193.4224909751 -3.52E-05
44 OT LS 0.23E+00 19.2 -193.4225080691
45 OT LS 0.24E+00 18.4 -193.4225098000
46 OT CG 0.19E+00 28.5 0.00007448 -193.4225098129 -1.88E-05
47 OT LS 0.26E+00 18.2 -193.4225202959
48 OT LS 0.23E+00 18.5 -193.4225204097
49 OT CG 0.18E+00 31.4 0.00006436 -193.4225206465 -1.08E-05
50 OT LS 0.26E+00 19.2 -193.4225295544
51 OT LS 0.30E+00 17.4 -193.4225308560
52 OT CG 0.24E+00 29.4 0.00006782 -193.4225310224 -1.04E-05
53 OT LS 0.33E+00 18.4 -193.4225425468
54 OT LS 0.32E+00 18.3 -193.4225432994
55 OT CG 0.25E+00 32.0 0.00007818 -193.4225433263 -1.23E-05
56 OT LS 0.35E+00 17.7 -193.4225600761
57 OT LS 0.35E+00 17.4 -193.4225615371
58 OT CG 0.28E+00 30.4 0.00009653 -193.4225615372 -1.82E-05
59 OT LS 0.40E+00 18.3 -193.4225913550
60 OT LS 0.42E+00 19.2 -193.4225949734
Leaving inner SCF loop after reaching 60 steps.
Electronic density on regular grids: -75.0000000052 -0.0000000052
Core density on regular grids: 78.0000000000 -0.0000000000
Total charge density on r-space grids: 2.9999999948
Total charge density g-space grids: 2.9999999948
Overlap energy of the core charge distribution: 0.00000009875568
Self energy of the core charge distribution: -459.11621877694944
Core Hamiltonian energy: 132.36227698451762
Hartree energy: 173.51703053795501
Exchange-correlation energy: -40.18568381764163
Total energy: -193.42259497336278
outer SCF iter = 1 RMS gradient = 0.97E-04 energy = -193.4225949734
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
Line search : 3PNT : 3 energies
stepsize : 0.15000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.12E+00 50.2 0.00009401 -193.4225951155 -3.36E-05
2 OT LS 0.17E+00 17.1 -193.4226111326
3 OT LS 0.55E+00 17.7 -193.4226164423
4 OT CG 0.44E+00 30.2 0.00004426 -193.4226363534 -4.12E-05
5 OT LS 0.62E+00 19.0 -193.4226422822
6 OT LS 0.37E+00 18.8 -193.4226397851
7 OT CG 0.30E+00 29.3 0.00004134 -193.4226425021 -6.15E-06
8 OT LS 0.41E+00 18.0 -193.4226497107
9 OT LS 0.92E+00 18.3 -193.4226518164
10 OT CG 0.73E+00 31.4 0.00004358 -193.4226556983 -1.32E-05
11 OT LS 0.10E+01 17.3 -193.4226652044
12 OT LS 0.62E+00 17.8 -193.4226614315
13 OT CG 0.50E+00 29.8 0.00004504 -193.4226655109 -9.81E-06
14 OT LS 0.70E+00 17.8 -193.4226796605
15 OT LS 0.14E+01 18.5 -193.4226836290
16 OT CG 0.11E+01 30.9 0.00008530 -193.4226898376 -2.43E-05
17 OT LS 0.16E+01 18.4 -193.4227279464
18 OT LS 0.77E+00 17.4 -193.4226843470
19 OT CG 0.62E+00 28.4 0.00007863 -193.4227380193 -4.82E-05
20 OT LS 0.31E+00 18.3 -193.4227326914
21 OT LS 0.29E+00 18.4 -193.4227531514
22 OT CG 0.23E+00 30.0 0.00003978 -193.4227532474 -1.52E-05
23 OT LS 0.32E+00 18.3 -193.4227582883
24 OT LS 0.63E+00 19.0 -193.4227596792
25 OT CG 0.51E+00 30.2 0.00002610 -193.4227617284 -8.48E-06
26 OT LS 0.71E+00 17.3 -193.4227646492
27 OT LS 0.51E+00 17.7 -193.4227641938
28 OT CG 0.41E+00 30.1 0.00001990 -193.4227646492 -2.92E-06
29 OT LS 0.57E+00 18.9 -193.4227664987
30 OT LS 0.63E+00 19.1 -193.4227667479
31 OT CG 0.51E+00 29.6 0.00002003 -193.4227667691 -2.12E-06
32 OT LS 0.71E+00 17.4 -193.4227689878
33 OT LS 0.71E+00 18.3 -193.4227691934
34 OT CG 0.57E+00 30.8 0.00002046 -193.4227691935 -2.42E-06
35 OT LS 0.80E+00 19.1 -193.4227702435
36 OT LS 0.39E+00 19.1 -193.4227689905
37 OT CG 0.31E+00 28.7 0.00001445 -193.4227705585 -1.36E-06
38 OT LS 0.43E+00 17.8 -193.4227713495
39 OT LS 0.56E+00 18.0 -193.4227714984
40 OT CG 0.45E+00 31.1 0.00000901 -193.4227715518 -9.93E-07
41 OT LS 0.63E+00 18.7 -193.4227720304
42 OT LS 0.10E+01 17.5 -193.4227721438
43 OT CG 0.80E+00 29.8 0.00001092 -193.4227722366 -6.85E-07
44 OT LS 0.11E+01 18.4 -193.4227732276
45 OT LS 0.10E+01 19.1 -193.4227732751
46 OT CG 0.83E+00 30.1 0.00002056 -193.4227732821 -1.05E-06
47 OT LS 0.12E+01 17.5 -193.4227768063
48 OT LS 0.97E+00 18.1 -193.4227767502
49 OT CG 0.77E+00 30.8 0.00003013 -193.4227768934 -3.61E-06
50 OT LS 0.11E+01 19.1 -193.4227837775
51 OT LS 0.75E+00 17.9 -193.4227823578
52 OT CG 0.60E+00 29.4 0.00003515 -193.4227837601 -6.87E-06
53 OT LS 0.83E+00 18.2 -193.4227914820
54 OT LS 0.71E+00 18.6 -193.4227914590
55 OT CG 0.57E+00 30.4 0.00003656 -193.4227917016 -7.94E-06
56 OT LS 0.80E+00 17.5 -193.4227978704
57 OT LS 0.56E+00 18.6 -193.4227967725
58 OT CG 0.45E+00 29.7 0.00003464 -193.4227978743 -6.17E-06
59 OT LS 0.63E+00 18.9 -193.4228030188
60 OT LS 0.54E+00 18.9 -193.4228030157
Leaving inner SCF loop after reaching 60 steps.
Electronic density on regular grids: -75.0000000051 -0.0000000051
Core density on regular grids: 78.0000000000 -0.0000000000
Total charge density on r-space grids: 2.9999999949
Total charge density g-space grids: 2.9999999949
Overlap energy of the core charge distribution: 0.00000009875568
Self energy of the core charge distribution: -459.11621877694944
Core Hamiltonian energy: 132.34529385248055
Hartree energy: 173.53110175714772
Exchange-correlation energy: -40.18297994710253
Total energy: -193.42280301566802
outer SCF iter = 2 RMS gradient = 0.35E-04 energy = -193.4228030157
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
Line search : 3PNT : 3 energies
stepsize : 0.15000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.12E+00 50.8 0.00003318 -193.4228031573 -5.28E-06
2 OT LS 0.17E+00 17.5 -193.4228049191
3 OT LS 0.28E+00 17.3 -193.4228053564
4 OT CG 0.23E+00 29.8 0.00002468 -193.4228057825 -2.63E-06
5 OT LS 0.32E+00 18.7 -193.4228078675
6 OT LS 0.11E+01 18.1 -193.4228085677
7 OT CG 0.88E+00 30.3 0.00003293 -193.4228114167 -5.63E-06
8 OT LS 0.12E+01 19.3 -193.4228177439
9 OT LS 0.72E+00 19.2 -193.4228148483
10 OT CG 0.58E+00 29.0 0.00003336 -193.4228180361 -6.62E-06
11 OT LS 0.81E+00 17.3 -193.4228239175
12 OT LS 0.63E+00 18.1 -193.4228234465
13 OT CG 0.50E+00 31.0 0.00002960 -193.4228239525 -5.92E-06
14 OT LS 0.70E+00 19.4 -193.4228275903
15 OT LS 0.49E+00 18.9 -193.4228269173
16 OT CG 0.39E+00 28.5 0.00002272 -193.4228275921 -3.64E-06
17 OT LS 0.55E+00 18.0 -193.4228294804
18 OT LS 0.44E+00 18.2 -193.4228293694
19 OT CG 0.35E+00 31.4 0.00002087 -193.4228294993 -1.91E-06
20 OT LS 0.49E+00 19.2 -193.4228317281
21 OT LS 0.13E+01 18.3 -193.4228324255
22 OT CG 0.10E+01 28.9 0.00002933 -193.4228342618 -4.76E-06
23 OT LS 0.15E+01 18.2 -193.4228421647
24 OT LS 0.10E+01 18.1 -193.4228410070
25 OT CG 0.84E+00 31.3 0.00004179 -193.4228421680 -7.91E-06
26 OT LS 0.12E+01 19.3 -193.4228446965
27 OT LS 0.46E+00 17.3 -193.4228323952
28 OT CG 0.37E+00 28.8 0.00002875 -193.4228493028 -7.13E-06
29 OT LS 0.52E+00 18.3 -193.4228526788
30 OT LS 0.52E+00 18.3 -193.4228529763
31 OT CG 0.42E+00 32.0 0.00002696 -193.4228529763 -3.67E-06
32 OT LS 0.58E+00 18.2 -193.4228557495
33 OT LS 0.45E+00 17.4 -193.4228555517
34 OT CG 0.36E+00 30.1 0.00002018 -193.4228557701 -2.79E-06
35 OT LS 0.51E+00 18.1 -193.4228577579
36 OT LS 0.87E+00 19.2 -193.4228582599
37 OT CG 0.70E+00 30.5 0.00002000 -193.4228587775 -3.01E-06
38 OT LS 0.98E+00 17.2 -193.4228612831
39 OT LS 0.74E+00 17.6 -193.4228610478
40 OT CG 0.60E+00 30.4 0.00002566 -193.4228612932 -2.52E-06
41 OT LS 0.83E+00 19.1 -193.4228645149
42 OT LS 0.58E+00 18.5 -193.4228638707
43 OT CG 0.46E+00 29.3 0.00002634 -193.4228645184 -3.23E-06
44 OT LS 0.64E+00 17.9 -193.4228685309
45 OT LS 0.88E+00 18.2 -193.4228693360
46 OT CG 0.70E+00 31.0 0.00002677 -193.4228696890 -5.17E-06
47 OT LS 0.98E+00 17.3 -193.4228734403
48 OT LS 0.63E+00 17.9 -193.4228723145
49 OT CG 0.51E+00 30.3 0.00002811 -193.4228734887 -3.80E-06
50 OT LS 0.71E+00 18.1 -193.4228777106
51 OT LS 0.69E+00 18.6 -193.4228780416
52 OT CG 0.55E+00 31.2 0.00003326 -193.4228780424 -4.55E-06
53 OT LS 0.78E+00 18.4 -193.4228862592
54 OT LS 0.16E+01 17.4 -193.4228886025
55 OT CG 0.13E+01 28.6 0.00009431 -193.4228948636 -1.68E-05
56 OT LS 0.65E+00 18.9 -193.4222693414
57 OT LS 0.21E+00 18.4 -193.4228145427
58 OT CG 0.17E+00 30.3 0.00013365 -193.4229317553 -3.69E-05
59 OT LS 0.24E+00 18.7 -193.4229729506
60 OT LS 0.28E+00 19.0 -193.4229793241
Leaving inner SCF loop after reaching 60 steps.
Electronic density on regular grids: -74.9999999878 0.0000000122
Core density on regular grids: 78.0000000000 -0.0000000000
Total charge density on r-space grids: 3.0000000122
Total charge density g-space grids: 3.0000000122
Overlap energy of the core charge distribution: 0.00000009875568
Self energy of the core charge distribution: -459.11621877694944
Core Hamiltonian energy: 132.36712864877251
Hartree energy: 173.51310585499704
Exchange-correlation energy: -40.18699514970862
Total energy: -193.42297932413285
outer SCF iter = 3 RMS gradient = 0.13E-03 energy = -193.4229793241
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
Line search : 3PNT : 3 energies
stepsize : 0.15000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.12E+00 49.8 0.00009944 -193.4229804697 -4.87E-05
2 OT LS 0.17E+00 17.4 -193.4229977975
3 OT LS 0.46E+00 17.8 -193.4230032908
4 OT CG 0.37E+00 30.4 0.00010084 -193.4230187799 -3.83E-05
5 OT LS 0.52E+00 19.2 -193.4230547819
6 OT LS 0.45E+00 19.1 -193.4230548902
7 OT CG 0.36E+00 29.7 0.00006121 -193.4230558362 -3.71E-05
8 OT LS 0.50E+00 17.5 -193.4230741610
9 OT LS 0.10E+01 17.9 -193.4230792719
10 OT CG 0.81E+00 31.3 0.00006988 -193.4230869327 -3.11E-05
11 OT LS 0.11E+01 19.2 -193.4231389496
12 OT LS 0.15E+01 18.0 -193.4231494651
13 OT CG 0.12E+01 29.1 0.00016910 -193.4231545940 -6.77E-05
14 OT LS 0.62E+00 18.2 -193.4224595179
15 OT LS 0.29E+00 18.2 -193.4231339876
16 OT CG 0.23E+00 31.8 0.00009255 -193.4232252782 -7.07E-05
17 OT LS 0.32E+00 17.6 -193.4232546054
18 OT LS 0.53E+00 17.9 -193.4232617726
19 OT CG 0.43E+00 30.5 0.00007223 -193.4232685738 -4.33E-05
20 OT LS 0.60E+00 19.0 -193.4232963047
21 OT LS 0.52E+00 19.2 -193.4232967637
22 OT CG 0.42E+00 29.0 0.00007841 -193.4232973181 -2.87E-05
23 OT LS 0.59E+00 18.1 -193.4233359844
24 OT LS 0.10E+01 18.3 -193.4233459569
25 OT CG 0.83E+00 31.9 0.00013077 -193.4233563119 -5.90E-05
26 OT LS 0.41E+00 17.9 -193.4233027377
27 OT LS 0.34E+00 17.2 -193.4234054598
28 OT CG 0.27E+00 30.1 0.00009727 -193.4234079923 -5.17E-05
29 OT LS 0.38E+00 17.4 -193.4234487319
30 OT LS 0.66E+00 18.5 -193.4234590889
31 OT CG 0.53E+00 31.1 0.00009807 -193.4234694961 -6.15E-05
32 OT LS 0.74E+00 18.6 -193.4235169970
33 OT LS 0.49E+00 17.5 -193.4235053537
34 OT CG 0.40E+00 28.6 0.00008909 -193.4235171621 -4.77E-05
35 OT LS 0.55E+00 18.1 -193.4235598868
36 OT LS 0.61E+00 18.6 -193.4235656033
37 OT CG 0.49E+00 30.7 0.00011822 -193.4235660954 -4.89E-05
38 OT LS 0.69E+00 18.2 -193.4235875906
39 OT LS 0.29E+00 19.1 -193.4235333300
40 OT CG 0.23E+00 30.5 0.00008105 -193.4236057942 -3.97E-05
41 OT LS 0.33E+00 17.3 -193.4236347013
42 OT LS 0.83E+00 17.5 -193.4236436021
43 OT CG 0.66E+00 30.1 0.00010227 -193.4236661747 -6.04E-05
44 OT LS 0.93E+00 18.7 -193.4237394740
45 OT LS 0.69E+00 18.9 -193.4237312568
46 OT CG 0.55E+00 29.9 0.00011642 -193.4237395916 -7.34E-05
47 OT LS 0.78E+00 17.6 -193.4237637671
48 OT LS 0.33E+00 18.0 -193.4237023206
49 OT CG 0.26E+00 30.2 0.00009114 -193.4237844175 -4.48E-05
50 OT LS 0.37E+00 19.2 -193.4238251549
51 OT LS 0.89E+00 19.1 -193.4238374600
52 OT CG 0.71E+00 29.8 0.00012185 -193.4238629856 -7.86E-05
53 OT LS 0.99E+00 17.3 -193.4239024558
54 OT LS 0.45E+00 18.0 -193.4238354347
55 OT CG 0.36E+00 30.5 0.00011697 -193.4239235015 -6.05E-05
56 OT LS 0.50E+00 19.1 -193.4239813183
57 OT LS 0.42E+00 19.1 -193.4239804664
58 OT CG 0.34E+00 28.7 0.00010602 -193.4239826386 -5.91E-05
59 OT LS 0.47E+00 18.0 -193.4240396407
60 OT LS 0.59E+00 18.1 -193.4240495453
Leaving inner SCF loop after reaching 60 steps.
Electronic density on regular grids: -74.9994398801 0.0005601199
Core density on regular grids: 78.0000000000 -0.0000000000
Total charge density on r-space grids: 3.0005601199
Total charge density g-space grids: 3.0005601199
Overlap energy of the core charge distribution: 0.00000009875568
Self energy of the core charge distribution: -459.11621877694944
Core Hamiltonian energy: 132.37280291541498
Hartree energy: 173.50652509857167
Exchange-correlation energy: -40.18715888108357
Total energy: -193.42404954529070
outer SCF iter = 4 RMS gradient = 0.11E-03 energy = -193.4240495453
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
Line search : 3PNT : 3 energies
stepsize : 0.15000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.12E+00 49.7 0.00384077 -193.4240521777 -6.95E-05
2 OT LS 0.60E-01 19.3 -193.3227324530
3 OT LS 0.24E+00 17.7 -193.3700682146
4 OT CG 0.19E+00 29.1 0.00596249 -193.2537022821 1.70E-01
5 OT LS 0.27E+00 18.3 -193.5418968562
6 OT LS 0.54E+00 18.4 -193.9456306687
7 OT CG 0.43E+00 31.8 0.01252532 -194.7155258669 -1.46E+00
8 OT LS 0.22E+00 18.1 -194.6897221234
9 OT LS 0.21E+00 17.4 -194.9423849273
10 OT CG 0.17E+00 30.3 0.00367329 -194.9429617337 -2.27E-01
11 OT LS 0.23E+00 18.3 -194.9515922945
12 OT LS 0.16E+00 19.1 -194.9493909359
13 OT CG 0.12E+00 30.4 0.00203772 -194.9516426246 -8.68E-03
14 OT LS 0.62E-01 17.5 -194.9506400353
15 OT LS 0.12E-02 17.9 -194.9513493966
16 OT CG 0.99E-03 31.2 0.00203313 -194.9516409287 1.70E-06
17 OT LS 0.50E-03 19.0 -194.9516394666
18 OT LS 0.99E-05 17.3 -194.9516402113
19 OT CG 0.79E-05 30.0 0.00203309 -194.9516409146 1.41E-08
20 OT LS 0.40E-05 18.3 -194.9516409033
21 OT LS 0.79E-07 18.0 -194.9516409090
22 OT CG 0.64E-07 30.9 0.00203309 -194.9516409145 1.13E-10
23 OT LS 0.32E-07 18.4 -194.9516409144
24 OT LS 0.64E-09 18.5 -194.9516409144
25 OT CG 0.51E-09 28.5 0.00203309 -194.9516409145 8.53E-13
26 OT LS 0.25E-09 17.5 -194.9516409145
27 OT LS 0.10E-08 18.3 -194.9516409145
28 OT CG 0.81E-09 30.3 0.00203309 -194.9516409145 1.51E-12
29 OT LS 0.41E-09 18.2 -194.9516409145
30 OT LS 0.16E-08 18.5 -194.9516409145
31 OT CG 0.13E-08 32.3 0.00203309 -194.9516409145 2.27E-12
32 OT LS 0.65E-09 18.2 -194.9516409145
33 OT LS 0.26E-08 17.2 -194.9516409145
34 OT CG 0.21E-08 29.8 0.00203309 -194.9516409145 3.67E-12
35 OT LS 0.10E-08 18.1 -194.9516409145
36 OT LS 0.42E-08 19.0 -194.9516409145
37 OT CG 0.33E-08 30.9 0.00203309 -194.9516409145 5.97E-12
38 OT LS 0.17E-08 17.4 -194.9516409145
39 OT LS 0.67E-08 17.3 -194.9516409145
40 OT CG 0.53E-08 30.3 0.00203309 -194.9516409145 9.44E-12
41 OT LS 0.27E-08 18.6 -194.9516409145
42 OT LS 0.53E-10 19.2 -194.9516409145
43 OT CG 0.43E-10 30.4 0.00203309 -194.9516409145 1.14E-13
44 OT LS 0.60E-10 17.3 -194.9516409145
45 OT LS 0.25E-10 17.6 -194.9516409145
46 OT CG 0.20E-10 30.9 0.00203309 -194.9516409145 -2.84E-14
47 OT LS 0.99E-11 18.9 -194.9516409145
48 OT LS 0.40E-10 19.2 -194.9516409145
49 OT CG 0.32E-10 28.7 0.00203309 -194.9516409145 8.53E-14
50 OT LS 0.45E-10 18.3 -194.9516409145
51 OT LS 0.89E-10 18.2 -194.9516409145
52 OT CG 0.71E-10 31.4 0.00203309 -194.9516409145 1.71E-13
53 OT LS 0.36E-10 18.3 -194.9516409145
54 OT LS 0.14E-09 17.4 -194.9516409145
55 OT CG 0.11E-09 30.1 0.00203309 -194.9516409145 1.14E-13
56 OT LS 0.57E-10 18.2 -194.9516409145
57 OT LS 0.23E-09 19.2 -194.9516409145
58 OT CG 0.18E-09 30.6 0.00203309 -194.9516409145 3.98E-13
59 OT LS 0.91E-10 17.1 -194.9516409145
60 OT LS 0.36E-09 17.9 -194.9516409145
Leaving inner SCF loop after reaching 60 steps.
Electronic density on regular grids: -75.1626211904 -0.1626211904
Core density on regular grids: 78.0000000000 -0.0000000000
Total charge density on r-space grids: 2.8373788096
Total charge density g-space grids: 2.8373788096
Overlap energy of the core charge distribution: 0.00000009875568
Self energy of the core charge distribution: -459.11621877694944
Core Hamiltonian energy: 131.87170026007803
Hartree energy: 172.71142979441359
Exchange-correlation energy: -40.41855229075603
Total energy: -194.95164091445815
outer SCF iter = 5 RMS gradient = 0.20E-02 energy = -194.9516409145
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
Line search : 3PNT : 3 energies
stepsize : 0.15000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.12E+00 48.8 0.00188107 -194.9516409145 4.55E-13
2 OT LS 0.60E-01 18.9 -194.9484998721
3 OT LS 0.12E-02 18.4 -194.9501877238
4 OT CG 0.96E-03 29.0 0.00187844 -194.9516141439 2.68E-05
5 OT LS 0.48E-03 18.7 -194.9515925853
6 OT LS 0.96E-05 17.6 -194.9516033720
7 OT CG 0.77E-05 30.6 0.00187842 -194.9516139286 2.15E-07
8 OT LS 0.38E-05 18.6 -194.9516137564
9 OT LS 0.77E-07 18.5 -194.9516138425
10 OT CG 0.61E-07 29.2 0.00187842 -194.9516139269 1.72E-09
11 OT LS 0.31E-07 17.5 -194.9516139255
12 OT LS 0.61E-09 17.6 -194.9516139262
13 OT CG 0.49E-09 31.4 0.00187842 -194.9516139269 1.38E-11
14 OT LS 0.25E-09 17.8 -194.9516139269
15 OT LS 0.49E-11 18.1 -194.9516139269
16 OT CG 0.39E-11 31.5 0.00187842 -194.9516139269 1.14E-13
17 OT LS 0.20E-11 19.2 -194.9516139269
18 OT LS 0.79E-11 17.8 -194.9516139269
19 OT CG 0.63E-11 28.9 0.00187842 -194.9516139269 1.71E-13
20 OT LS 0.31E-11 18.2 -194.9516139269
21 OT LS 0.13E-10 18.1 -194.9516139269
22 OT CG 0.10E-10 31.8 0.00187842 -194.9516139269 2.84E-13
23 OT LS 0.50E-11 18.2 -194.9516139269
24 OT LS 0.20E-10 17.3 -194.9516139269
25 OT CG 0.16E-10 29.9 0.00187842 -194.9516139269 4.26E-13
26 OT LS 0.81E-11 18.1 -194.9516139269
27 OT LS 0.32E-10 18.8 -194.9516139269
28 OT CG 0.26E-10 31.9 0.00187842 -194.9516139269 7.96E-13
29 OT LS 0.13E-10 17.8 -194.9516139269
30 OT LS 0.26E-12 17.9 -194.9516139269
31 OT CG 0.21E-12 29.6 0.00187842 -194.9516139269 -5.68E-14
32 OT LS 0.29E-12 18.1 -194.9516139269
33 OT LS 0.58E-12 18.7 -194.9516139269
34 OT CG 0.46E-12 31.9 0.00187842 -194.9516139269 2.84E-14
35 OT LS 0.65E-12 17.6 -194.9516139269
36 OT LS 0.23E-12 17.2 -194.9516139269
37 OT CG 0.18E-12 30.3 0.00187842 -194.9516139269 -2.84E-14
38 OT LS 0.92E-13 18.3 -194.9516139269
39 OT LS 0.37E-12 19.0 -194.9516139269
40 OT CG 0.30E-12 30.3 0.00187842 -194.9516139269 2.84E-14
41 OT LS 0.41E-12 17.3 -194.9516139269
42 OT LS 0.15E-12 17.8 -194.9516139269
43 OT CG 0.12E-12 30.3 0.00187842 -194.9516139269 2.84E-14
44 OT LS 0.59E-13 19.0 -194.9516139269
45 OT LS 0.24E-12 19.2 -194.9516139269
46 OT CG 0.19E-12 28.6 0.00187842 -194.9516139269 2.84E-14
47 OT LS 0.26E-12 18.0 -194.9516139269
48 OT LS 0.53E-12 18.0 -194.9516139269
49 OT CG 0.42E-12 30.9 0.00187842 -194.9516139269 -2.84E-14
50 OT LS 0.21E-12 19.0 -194.9516139269
51 OT LS 0.85E-12 17.2 -194.9516139269
52 OT CG 0.68E-12 30.1 0.00187842 -194.9516139269 2.84E-14
53 OT LS 0.34E-12 18.2 -194.9516139269
54 OT LS 0.14E-11 19.2 -194.9516139269
55 OT CG 0.11E-11 29.6 0.00187842 -194.9516139269 2.84E-14
56 OT LS 0.54E-12 17.9 -194.9516139269
57 OT LS 0.22E-11 18.4 -194.9516139269
58 OT CG 0.17E-11 30.3 0.00187842 -194.9516139269 2.84E-14
59 OT LS 0.87E-12 18.5 -194.9516139269
60 OT LS 0.43E-12 18.6 -194.9516139269
Leaving inner SCF loop after reaching 60 steps.
Electronic density on regular grids: -75.1625680904 -0.1625680904
Core density on regular grids: 78.0000000000 -0.0000000000
Total charge density on r-space grids: 2.8374319096
Total charge density g-space grids: 2.8374319096
Overlap energy of the core charge distribution: 0.00000009875568
Self energy of the core charge distribution: -459.11621877694944
Core Hamiltonian energy: 131.87126033214324
Hartree energy: 172.71177871357693
Exchange-correlation energy: -40.41843429440101
Total energy: -194.95161392687464
outer SCF iter = 6 RMS gradient = 0.19E-02 energy = -194.9516139269
outer SCF loop FAILED to converge after 6 iterations or 360 steps
*** WARNING in qs_scf.F:467 :: SCF run NOT converged ***
Integrated absolute spin density : 3.5230358212
Ideal and single determinant S**2 : 3.750000 1.662307
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -194.951613926874643
-------- Informations at step = 1 ------------
Optimization Method = BFGS
Total Energy = -194.9516139269
Real energy change = 0.8142659211
Predicted change in energy = -0.0674886367
Scaling factor = 0.0000000000
Step size = 0.3800153518
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 8042.773
Convergence check :
Max. step size = 0.3800153518
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.1189115771
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0640307229
Conv. limit for gradients = 0.0001000000
Conv. for gradients = NO
RMS gradient = 0.0197770164
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 2
--------------------------
Spin 1
Number of electrons: 39
Number of occupied orbitals: 39
Number of molecular orbitals: 39
Spin 2
Number of electrons: 36
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 226
Number of independent orbital functions: 226
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
Line search : 3PNT : 3 energies
stepsize : 0.15000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.12E+00 24.4 0.03817249 -190.6077613807 -1.91E+02
2 OT LS 0.17E+00 17.5 -192.9564794359
3 OT LS 0.15E+00 18.8 -192.9896322115
4 OT CG 0.12E+00 30.0 0.01694855 -193.0574892143 -2.45E+00
5 OT LS 0.16E+00 18.2 -193.2903447112
6 OT LS 0.99E-01 18.7 -193.1917182062
7 OT CG 0.79E-01 32.0 0.01017701 -193.2993603375 -2.42E-01
8 OT LS 0.11E+00 17.4 -193.3935771434
9 OT LS 0.12E+00 17.3 -193.4062531706
10 OT CG 0.98E-01 29.9 0.00515448 -193.4073311741 -1.08E-01
11 OT LS 0.14E+00 18.1 -193.4313906843
12 OT LS 0.11E+00 19.1 -193.4294711319
13 OT CG 0.85E-01 30.8 0.00304931 -193.4315398659 -2.42E-02
14 OT LS 0.12E+00 17.1 -193.4412844276
15 OT LS 0.15E+00 17.4 -193.4431029130
16 OT CG 0.12E+00 30.6 0.00184679 -193.4437315801 -1.22E-02
17 OT LS 0.17E+00 18.7 -193.4472786271
18 OT LS 0.12E+00 19.0 -193.4466856880
19 OT CG 0.98E-01 29.8 0.00105986 -193.4472787740 -3.55E-03
20 OT LS 0.14E+00 17.1 -193.4483987884
21 OT LS 0.12E+00 17.4 -193.4484244945
22 OT CG 0.98E-01 30.4 0.00070420 -193.4484432916 -1.16E-03
23 OT LS 0.14E+00 19.3 -193.4490139332
24 OT LS 0.16E+00 19.1 -193.4491020302
25 OT CG 0.13E+00 28.5 0.00048103 -193.4491164351 -6.73E-04
26 OT LS 0.18E+00 18.2 -193.4494386196
27 OT LS 0.18E+00 18.3 -193.4494662646
28 OT CG 0.14E+00 31.6 0.00046706 -193.4494662802 -3.50E-04
29 OT LS 0.20E+00 18.0 -193.4497740475
30 OT LS 0.17E+00 17.4 -193.4497736290
31 OT CG 0.14E+00 30.2 0.00041111 -193.4497827067 -3.16E-04
32 OT LS 0.19E+00 18.4 -193.4500438409
33 OT LS 0.21E+00 18.9 -193.4500752740
34 OT CG 0.16E+00 30.0 0.00038368 -193.4500766093 -2.94E-04
35 OT LS 0.23E+00 17.7 -193.4503173962
36 OT LS 0.20E+00 18.6 -193.4503187360
37 OT CG 0.16E+00 29.8 0.00036892 -193.4503248983 -2.48E-04
38 OT LS 0.22E+00 18.5 -193.4505030202
39 OT LS 0.15E+00 18.5 -193.4504682492
40 OT CG 0.12E+00 30.7 0.00031169 -193.4505031773 -1.78E-04
41 OT LS 0.17E+00 17.3 -193.4506499872
42 OT LS 0.22E+00 17.3 -193.4506771001
43 OT CG 0.18E+00 29.7 0.00028932 -193.4506861392 -1.83E-04
44 OT LS 0.25E+00 18.5 -193.4508196559
45 OT LS 0.19E+00 18.0 -193.4508067639
46 OT CG 0.15E+00 30.2 0.00027285 -193.4508201387 -1.34E-04
47 OT LS 0.21E+00 18.9 -193.4509188700
48 OT LS 0.16E+00 19.0 -193.4509067928
49 OT CG 0.13E+00 28.5 0.00021327 -193.4509189904 -9.89E-05
50 OT LS 0.18E+00 17.4 -193.4509806516
51 OT LS 0.17E+00 17.8 -193.4509857837
52 OT CG 0.14E+00 31.1 0.00016173 -193.4509857923 -6.68E-05
53 OT LS 0.19E+00 19.0 -193.4510242213
54 OT LS 0.18E+00 18.6 -193.4510266650
55 OT CG 0.15E+00 28.5 0.00014062 -193.4510267707 -4.10E-05
56 OT LS 0.21E+00 18.0 -193.4510500262
57 OT LS 0.14E+00 18.3 -193.4510445969
58 OT CG 0.11E+00 31.6 0.00010524 -193.4510501145 -2.33E-05
59 OT LS 0.16E+00 19.2 -193.4510652060
60 OT LS 0.20E+00 18.8 -193.4510679828
Leaving inner SCF loop after reaching 60 steps.
Electronic density on regular grids: -74.9999999961 0.0000000039
Core density on regular grids: 78.0000000000 -0.0000000000
Total charge density on r-space grids: 3.0000000039
Total charge density g-space grids: 3.0000000039
Overlap energy of the core charge distribution: 0.00000009525807
Self energy of the core charge distribution: -459.11621877694944
Core Hamiltonian energy: 132.11052467416093
Hartree energy: 173.67724577308363
Exchange-correlation energy: -40.12261974830390
Total energy: -193.45106798275071
outer SCF iter = 1 RMS gradient = 0.11E-03 energy = -193.4510679828
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
Line search : 3PNT : 3 energies
stepsize : 0.15000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.12E+00 47.6 0.00006456 -193.4510688991 -1.88E-05
2 OT LS 0.17E+00 18.0 -193.4510765163
3 OT LS 0.59E+00 18.1 -193.4510790812
4 OT CG 0.47E+00 31.1 0.00004500 -193.4510897225 -2.08E-05
5 OT LS 0.66E+00 19.0 -193.4510954508
6 OT LS 0.37E+00 18.4 -193.4510919438
7 OT CG 0.29E+00 28.7 0.00004327 -193.4510959729 -6.25E-06
8 OT LS 0.41E+00 18.2 -193.4511043711
9 OT LS 0.15E+01 18.3 -193.4511072236
10 OT CG 0.12E+01 31.8 0.00006859 -193.4511198558 -2.39E-05
11 OT LS 0.17E+01 17.7 -193.4511407802
12 OT LS 0.77E+00 17.1 -193.4511058441
13 OT CG 0.61E+00 30.4 0.00007515 -193.4511507156 -3.09E-05
14 OT LS 0.86E+00 18.2 -193.4511771937
15 OT LS 0.55E+00 19.0 -193.4511689511
16 OT CG 0.44E+00 30.6 0.00006886 -193.4511775358 -2.68E-05
17 OT LS 0.61E+00 17.4 -193.4511941970
18 OT LS 0.41E+00 18.2 -193.4511901969
19 OT CG 0.33E+00 30.1 0.00004150 -193.4511942668 -1.67E-05
20 OT LS 0.46E+00 18.9 -193.4511996656
21 OT LS 0.37E+00 18.3 -193.4511994499
22 OT CG 0.30E+00 28.9 0.00002872 -193.4511997449 -5.48E-06
23 OT LS 0.42E+00 18.4 -193.4512032706
24 OT LS 0.95E+00 18.5 -193.4512043130
25 OT CG 0.76E+00 31.0 0.00003110 -193.4512064120 -6.67E-06
26 OT LS 0.11E+01 17.3 -193.4512104856
27 OT LS 0.57E+00 18.2 -193.4512073906
28 OT CG 0.45E+00 30.0 0.00003036 -193.4512110518 -4.64E-06
29 OT LS 0.63E+00 17.9 -193.4512155592
30 OT LS 0.63E+00 18.4 -193.4512159392
31 OT CG 0.50E+00 30.8 0.00003007 -193.4512159396 -4.89E-06
32 OT LS 0.70E+00 18.4 -193.4512203126
33 OT LS 0.58E+00 17.1 -193.4512202162
34 OT CG 0.47E+00 28.7 0.00003004 -193.4512203999 -4.46E-06
35 OT LS 0.65E+00 18.6 -193.4512242081
36 OT LS 0.50E+00 18.3 -193.4512238713
37 OT CG 0.40E+00 29.9 0.00002252 -193.4512242258 -3.83E-06
38 OT LS 0.56E+00 18.6 -193.4512270767
39 OT LS 0.12E+01 19.2 -193.4512278849
40 OT CG 0.93E+00 29.8 0.00002922 -193.4512292279 -5.00E-06
41 OT LS 0.13E+01 17.1 -193.4512324872
42 OT LS 0.62E+00 17.7 -193.4512281524
43 OT CG 0.49E+00 30.2 0.00003986 -193.4512336583 -4.43E-06
44 OT LS 0.69E+00 19.0 -193.4512436610
45 OT LS 0.11E+01 19.3 -193.4512459565
46 OT CG 0.84E+00 29.1 0.00006038 -193.4512479043 -1.42E-05
47 OT LS 0.12E+01 17.2 -193.4513226276
48 OT LS 0.24E+01 18.4 -193.4513553848
49 OT CG 0.19E+01 30.7 0.00016552 -193.4513596925 -1.12E-04
50 OT LS 0.95E+00 19.0 -193.4500705013
51 OT LS 0.39E+00 18.3 -193.4512615185
52 OT CG 0.31E+00 29.0 0.00013327 -193.4514498625 -9.02E-05
53 OT LS 0.43E+00 18.3 -193.4515062598
54 OT LS 0.39E+00 18.1 -193.4515082604
55 OT CG 0.31E+00 31.6 0.00007779 -193.4515088904 -5.90E-05
56 OT LS 0.44E+00 17.4 -193.4515318752
57 OT LS 0.54E+00 17.4 -193.4515358203
58 OT CG 0.43E+00 29.7 0.00006715 -193.4515368034 -2.79E-05
59 OT LS 0.61E+00 18.5 -193.4515574649
60 OT LS 0.58E+00 19.1 -193.4515587548
Leaving inner SCF loop after reaching 60 steps.
Electronic density on regular grids: -74.9999999961 0.0000000039
Core density on regular grids: 78.0000000000 -0.0000000000
Total charge density on r-space grids: 3.0000000039
Total charge density g-space grids: 3.0000000039
Overlap energy of the core charge distribution: 0.00000009525807
Self energy of the core charge distribution: -459.11621877694944
Core Hamiltonian energy: 132.09987105494963
Hartree energy: 173.68594391425705
Exchange-correlation energy: -40.12115504228198
Total energy: -193.45155875476667
outer SCF iter = 2 RMS gradient = 0.67E-04 energy = -193.4515587548
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
Line search : 3PNT : 3 energies
stepsize : 0.15000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.12E+00 49.0 0.00006108 -193.4515588158 -2.20E-05
2 OT LS 0.17E+00 18.0 -193.4515652601
3 OT LS 0.40E+00 18.0 -193.4515671957
4 OT CG 0.32E+00 31.2 0.00005301 -193.4515713608 -1.25E-05
5 OT LS 0.44E+00 18.2 -193.4515826604
6 OT LS 0.63E+00 17.2 -193.4515850657
7 OT CG 0.51E+00 30.5 0.00006022 -193.4515864219 -1.51E-05
8 OT LS 0.71E+00 17.8 -193.4516066755
9 OT LS 0.72E+00 18.2 -193.4516085944
10 OT CG 0.58E+00 30.8 0.00006999 -193.4516085975 -2.22E-05
11 OT LS 0.81E+00 18.4 -193.4516365066
12 OT LS 0.69E+00 17.9 -193.4516365447
13 OT CG 0.55E+00 28.6 0.00008270 -193.4516373210 -2.87E-05
14 OT LS 0.77E+00 17.3 -193.4516895888
15 OT LS 0.15E+01 18.6 -193.4517037517
16 OT CG 0.12E+01 28.1 0.00011576 -193.4517223208 -8.50E-05
17 OT LS 0.59E+00 16.8 -193.4516946311
18 OT LS 0.53E+00 17.9 -193.4517785663
19 OT CG 0.43E+00 30.4 0.00009787 -193.4517795374 -5.72E-05
20 OT LS 0.60E+00 19.1 -193.4518112844
21 OT LS 0.40E+00 19.2 -193.4518041064
22 OT CG 0.32E+00 28.4 0.00007254 -193.4518113901 -3.19E-05
23 OT LS 0.45E+00 17.9 -193.4518348276
24 OT LS 0.88E+00 18.0 -193.4518412608
25 OT CG 0.71E+00 31.0 0.00010247 -193.4518506544 -3.93E-05
26 OT LS 0.99E+00 19.0 -193.4519434024
27 OT LS 0.20E+01 18.1 -193.4519696335
28 OT CG 0.16E+01 28.7 0.00030056 -193.4519146684 -6.40E-05
29 OT LS 0.82E+00 18.3 -193.4358645384
30 OT LS 0.16E-01 18.0 -193.4476219437
31 OT CG 0.13E-01 31.6 0.00030967 -193.4519209316 -6.26E-06
32 OT LS 0.18E-01 19.1 -193.4519418132
33 OT LS 0.73E-01 17.2 -193.4519499054
34 OT CG 0.58E-01 28.7 0.00023581 -193.4520259027 -1.05E-04
35 OT LS 0.82E-01 18.0 -193.4520763317
36 OT LS 0.33E+00 18.0 -193.4520938984
37 OT CG 0.26E+00 31.7 0.00012835 -193.4521890153 -1.63E-04
38 OT LS 0.37E+00 18.2 -193.4522429496
39 OT LS 0.44E+00 17.3 -193.4522516393
40 OT CG 0.35E+00 29.9 0.00009734 -193.4522532720 -6.43E-05
41 OT LS 0.49E+00 18.0 -193.4522876178
42 OT LS 0.46E+00 18.9 -193.4522893677
43 OT CG 0.36E+00 30.3 0.00008838 -193.4522895685 -3.63E-05
44 OT LS 0.51E+00 17.4 -193.4523287375
45 OT LS 0.96E+00 18.2 -193.4523392781
46 OT CG 0.77E+00 30.1 0.00012845 -193.4523533460 -6.38E-05
47 OT LS 0.11E+01 18.9 -193.4525005275
48 OT LS 0.11E+01 18.5 -193.4525164217
49 OT CG 0.90E+00 28.8 0.00016062 -193.4525166417 -1.63E-04
50 OT LS 0.13E+01 18.2 -193.4525299674
51 OT LS 0.47E+00 18.1 -193.4523330444
52 OT CG 0.37E+00 31.1 0.00013201 -193.4526190299 -1.02E-04
53 OT LS 0.52E+00 17.2 -193.4526780408
54 OT LS 0.40E+00 17.9 -193.4526730878
55 OT CG 0.32E+00 29.8 0.00008472 -193.4526783431 -5.93E-05
56 OT LS 0.45E+00 17.7 -193.4527047884
57 OT LS 0.50E+00 18.5 -193.4527082775
58 OT CG 0.40E+00 30.6 0.00006254 -193.4527085410 -3.02E-05
59 OT LS 0.56E+00 18.5 -193.4527242933
60 OT LS 0.50E+00 17.2 -193.4527246883
Leaving inner SCF loop after reaching 60 steps.
Electronic density on regular grids: -74.9999999938 0.0000000062
Core density on regular grids: 78.0000000000 -0.0000000000
Total charge density on r-space grids: 3.0000000062
Total charge density g-space grids: 3.0000000062
Overlap energy of the core charge distribution: 0.00000009525807
Self energy of the core charge distribution: -459.11621877694944
Core Hamiltonian energy: 132.08516529363095
Hartree energy: 173.69764862742431
Exchange-correlation energy: -40.11931992766667
Total energy: -193.45272468830274
outer SCF iter = 3 RMS gradient = 0.63E-04 energy = -193.4527246883
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
Line search : 3PNT : 3 energies
stepsize : 0.15000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.12E+00 46.0 0.00004908 -193.4527249340 -1.64E-05
2 OT LS 0.17E+00 18.4 -193.4527291644
3 OT LS 0.44E+00 18.6 -193.4527304838
4 OT CG 0.35E+00 29.7 0.00004665 -193.4527339331 -9.00E-06
5 OT LS 0.49E+00 18.3 -193.4527435207
6 OT LS 0.67E+00 19.1 -193.4527454495
7 OT CG 0.54E+00 30.3 0.00004756 -193.4527463293 -1.24E-05
8 OT LS 0.75E+00 17.5 -193.4527576881
9 OT LS 0.60E+00 17.3 -193.4527570143
10 OT CG 0.48E+00 29.9 0.00004710 -193.4527577999 -1.15E-05
11 OT LS 0.67E+00 18.9 -193.4527664208
12 OT LS 0.46E+00 18.8 -193.4527645473
13 OT CG 0.36E+00 29.3 0.00002722 -193.4527664409 -8.64E-06
14 OT LS 0.51E+00 17.0 -193.4527697744
15 OT LS 0.62E+00 18.1 -193.4527703355
16 OT CG 0.50E+00 30.4 0.00001700 -193.4527704667 -4.03E-06
17 OT LS 0.70E+00 19.0 -193.4527716698
18 OT LS 0.46E+00 19.0 -193.4527713469
19 OT CG 0.37E+00 28.4 0.00001528 -193.4527716792 -1.21E-06
20 OT LS 0.51E+00 17.9 -193.4527729799
21 OT LS 0.88E+00 18.1 -193.4527733072
22 OT CG 0.70E+00 32.0 0.00002298 -193.4527736409 -1.96E-06
23 OT LS 0.98E+00 18.2 -193.4527779296
24 OT LS 0.96E+00 17.3 -193.4527782617
25 OT CG 0.77E+00 30.0 0.00004367 -193.4527782640 -4.62E-06
26 OT LS 0.38E+00 18.1 -193.4527769457
27 OT LS 0.36E+00 19.1 -193.4527843766
28 OT CG 0.29E+00 29.6 0.00002781 -193.4527843917 -6.13E-06
29 OT LS 0.41E+00 17.5 -193.4527872699
30 OT LS 0.46E+00 18.2 -193.4527876664
31 OT CG 0.37E+00 31.1 0.00001816 -193.4527877050 -3.31E-06
32 OT LS 0.51E+00 18.9 -193.4527892220
33 OT LS 0.45E+00 17.3 -193.4527892466
34 OT CG 0.36E+00 29.9 0.00001843 -193.4527892768 -1.57E-06
35 OT LS 0.50E+00 18.2 -193.4527913354
36 OT LS 0.90E+00 17.5 -193.4527918717
37 OT CG 0.72E+00 30.9 0.00002732 -193.4527925010 -3.22E-06
38 OT LS 0.10E+01 18.5 -193.4527985944
39 OT LS 0.88E+00 18.5 -193.4527986694
40 OT CG 0.71E+00 28.5 0.00005636 -193.4527988020 -6.30E-06
41 OT LS 0.35E+00 17.3 -193.4527769653
42 OT LS 0.23E+00 18.1 -193.4528032817
43 OT CG 0.18E+00 30.0 0.00002789 -193.4528052038 -6.40E-06
44 OT LS 0.26E+00 18.0 -193.4528075779
45 OT LS 0.60E+00 18.1 -193.4528082896
46 OT CG 0.48E+00 31.9 0.00002127 -193.4528098187 -4.61E-06
47 OT LS 0.67E+00 18.4 -193.4528121336
48 OT LS 0.47E+00 17.2 -193.4528117064
49 OT CG 0.38E+00 29.4 0.00001741 -193.4528121346 -2.32E-06
50 OT LS 0.53E+00 17.8 -193.4528145027
51 OT LS 0.12E+01 18.4 -193.4528152038
52 OT CG 0.96E+00 31.7 0.00003657 -193.4528166124 -4.48E-06
53 OT LS 0.48E+00 17.3 -193.4528027197
54 OT LS 0.31E+00 17.2 -193.4528191903
55 OT CG 0.24E+00 29.6 0.00002496 -193.4528204634 -3.85E-06
56 OT LS 0.34E+00 18.1 -193.4528229561
57 OT LS 0.56E+00 19.2 -193.4528235604
58 OT CG 0.44E+00 31.6 0.00001974 -193.4528240976 -3.63E-06
59 OT LS 0.62E+00 17.2 -193.4528267110
60 OT LS 0.62E+00 17.3 -193.4528269373
Leaving inner SCF loop after reaching 60 steps.
Electronic density on regular grids: -74.9999955065 0.0000044935
Core density on regular grids: 78.0000000000 -0.0000000000
Total charge density on r-space grids: 3.0000044934
Total charge density g-space grids: 3.0000044934
Overlap energy of the core charge distribution: 0.00000009525807
Self energy of the core charge distribution: -459.11621877694944
Core Hamiltonian energy: 132.10198922120424
Hartree energy: 173.68316572134898
Exchange-correlation energy: -40.12176319818629
Total energy: -193.45282693732440
outer SCF iter = 4 RMS gradient = 0.20E-04 energy = -193.4528269373
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
Line search : 3PNT : 3 energies
stepsize : 0.15000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.12E+00 48.0 0.00061178 -193.4528269374 -2.84E-06
2 OT LS 0.60E-01 18.2 -193.4506348387
3 OT LS 0.24E+00 19.0 -193.4515722997
4 OT CG 0.19E+00 30.5 0.00072395 -193.4497153964 3.11E-03
5 OT LS 0.27E+00 17.2 -193.4519224859
6 OT LS 0.54E+00 17.3 -193.4548054551
7 OT CG 0.43E+00 30.0 0.00093493 -193.4737023240 -2.40E-02
8 OT LS 0.60E+00 18.7 -193.5444634008
9 OT LS 0.12E+01 18.9 -193.5846902020
10 OT CG 0.96E+00 28.9 0.00215076 -193.7610493250 -2.87E-01
11 OT LS 0.48E+00 17.8 -193.3029017822
12 OT LS 0.38E+00 18.1 -194.0992514933
13 OT CG 0.31E+00 30.7 0.01072085 -194.2098993313 -4.49E-01
14 OT LS 0.43E+00 18.9 -194.3382786956
15 OT LS 0.20E+00 17.2 -194.1248633596
16 OT CG 0.16E+00 30.1 0.00565973 -194.3999492696 -1.90E-01
17 OT LS 0.22E+00 18.3 -194.4254260035
18 OT LS 0.11E+00 18.8 -194.4041126535
19 OT CG 0.91E-01 29.9 0.00186498 -194.4300396996 -3.01E-02
20 OT LS 0.13E+00 17.6 -194.4354601309
21 OT LS 0.22E+00 18.5 -194.4368309158
22 OT CG 0.17E+00 29.9 0.00153022 -194.4382697450 -8.23E-03
23 OT LS 0.24E+00 18.6 -194.4458506772
24 OT LS 0.36E+00 18.4 -194.4475347161
25 OT CG 0.29E+00 30.6 0.00203491 -194.4486237342 -1.04E-02
26 OT LS 0.41E+00 17.4 -194.4630858615
27 OT LS 0.35E+00 17.5 -194.4630786839
28 OT CG 0.28E+00 29.5 0.00330470 -194.4635021666 -1.49E-02
29 OT LS 0.39E+00 18.4 -194.4896559871
30 OT LS 0.26E+00 18.0 -194.4837687407
31 OT CG 0.21E+00 30.8 0.00386550 -194.4897283215 -2.62E-02
32 OT LS 0.30E+00 19.1 -194.5329471331
33 OT LS 0.48E+00 19.0 -194.5433421011
34 OT CG 0.38E+00 28.9 0.00578025 -194.5522077692 -6.25E-02
35 OT LS 0.53E+00 17.6 -194.6512472099
36 OT LS 0.38E+00 18.2 -194.6350499907
37 OT CG 0.30E+00 31.2 0.00717735 -194.6512783896 -9.91E-02
38 OT LS 0.43E+00 19.2 -194.9652190032
39 OT LS 0.85E+00 18.5 -195.1592792013
40 OT CG 0.68E+00 28.6 0.03155958 -195.6696351673 -1.02E+00
41 OT LS 0.34E+00 18.3 -194.2780708351
42 OT LS 0.68E-02 18.3 -195.2917871765
43 OT CG 0.54E-02 31.6 0.02813267 -195.7781136723 -1.08E-01
44 OT LS 0.76E-02 19.3 -195.8482302646
45 OT LS 0.30E-01 17.4 -195.8746677454
46 OT CG 0.24E-01 29.3 0.01798142 -196.1001262252 -3.22E-01
47 OT LS 0.34E-01 18.3 -196.2234627571
48 OT LS 0.14E+00 18.3 -196.2670950137
49 OT CG 0.11E+00 31.9 0.01175751 -196.5506210803 -4.50E-01
50 OT LS 0.15E+00 17.8 -196.7583001931
51 OT LS 0.21E+00 17.5 -196.8014082166
52 OT CG 0.17E+00 30.8 0.01038079 -196.8264104262 -2.76E-01
53 OT LS 0.24E+00 18.8 -196.9898889503
54 OT LS 0.18E+00 19.2 -196.9695152278
55 OT CG 0.14E+00 29.7 0.00632984 -196.9899581035 -1.64E-01
56 OT LS 0.20E+00 17.8 -197.0664890246
57 OT LS 0.31E+00 18.3 -197.0843646937
58 OT CG 0.25E+00 31.0 0.00595860 -197.0965749968 -1.07E-01
59 OT LS 0.35E+00 19.1 -197.1457347239
60 OT LS 0.18E+00 17.5 -197.1070705680
Leaving inner SCF loop after reaching 60 steps.
Electronic density on regular grids: -75.6128896465 -0.6128896465
Core density on regular grids: 78.0000000000 -0.0000000000
Total charge density on r-space grids: 2.3871103534
Total charge density g-space grids: 2.3871103534
Overlap energy of the core charge distribution: 0.00000009525807
Self energy of the core charge distribution: -459.11621877694944
Core Hamiltonian energy: 129.13715821769563
Hartree energy: 173.59043085620650
Exchange-correlation energy: -40.71844096017353
Total energy: -197.10707056796275
outer SCF iter = 5 RMS gradient = 0.60E-02 energy = -197.1070705680
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
Line search : 3PNT : 3 energies
stepsize : 0.15000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.12E+00 48.6 0.00943073 -197.1520199329 -5.54E-02
2 OT LS 0.60E-01 18.2 -196.9802964265
3 OT LS 0.12E-02 19.2 -197.0695601220
4 OT CG 0.96E-03 29.8 0.00942146 -197.1504384521 1.58E-03
5 OT LS 0.48E-03 18.0 -197.1491691990
6 OT LS 0.96E-05 18.6 -197.1498040460
7 OT CG 0.77E-05 30.2 0.00942139 -197.1504257683 1.27E-05
8 OT LS 0.38E-05 18.6 -197.1504156210
9 OT LS 0.77E-07 18.6 -197.1504206946
10 OT CG 0.61E-07 30.4 0.00942138 -197.1504256668 1.01E-07
11 OT LS 0.31E-07 17.4 -197.1504255856
12 OT LS 0.12E-06 17.3 -197.1504256262
13 OT CG 0.98E-07 30.1 0.00942138 -197.1504255045 1.62E-07
14 OT LS 0.49E-07 18.7 -197.1504253746
15 OT LS 0.20E-06 18.0 -197.1504254395
16 OT CG 0.16E-06 30.7 0.00942138 -197.1504252447 2.60E-07
17 OT LS 0.79E-07 19.1 -197.1504250369
18 OT LS 0.16E-08 18.9 -197.1504251408
19 OT CG 0.13E-08 28.3 0.00942138 -197.1504252426 2.08E-09
20 OT LS 0.63E-09 17.9 -197.1504252409
21 OT LS 0.25E-08 18.4 -197.1504252418
22 OT CG 0.20E-08 30.9 0.00942138 -197.1504252393 3.33E-09
23 OT LS 0.10E-08 18.9 -197.1504252366
24 OT LS 0.81E-08 18.3 -197.1504252379
25 OT CG 0.64E-08 28.9 0.00942138 -197.1504252286 1.06E-08
26 OT LS 0.32E-08 18.5 -197.1504252201
27 OT LS 0.13E-07 18.3 -197.1504252244
28 OT CG 0.10E-07 32.0 0.00942138 -197.1504252116 1.70E-08
29 OT LS 0.52E-08 19.3 -197.1504251980
30 OT LS 0.10E-09 18.0 -197.1504252048
31 OT CG 0.82E-10 28.3 0.00942138 -197.1504252115 1.36E-10
32 OT LS 0.41E-10 18.2 -197.1504252114
33 OT LS 0.16E-09 18.3 -197.1504252114
34 OT CG 0.13E-09 31.0 0.00942138 -197.1504252113 2.18E-10
35 OT LS 0.66E-10 19.1 -197.1504252111
36 OT LS 0.26E-09 17.5 -197.1504252112
37 OT CG 0.21E-09 28.9 0.00942138 -197.1504252109 3.49E-10
38 OT LS 0.11E-09 18.2 -197.1504252106
39 OT LS 0.42E-09 18.2 -197.1504252108
40 OT CG 0.34E-09 31.7 0.00942138 -197.1504252104 5.58E-10
41 OT LS 0.17E-09 17.8 -197.1504252099
42 OT LS 0.34E-11 17.3 -197.1504252101
43 OT CG 0.27E-11 30.2 0.00942138 -197.1504252103 4.46E-12
44 OT LS 0.14E-11 18.4 -197.1504252103
45 OT LS 0.11E-10 19.0 -197.1504252103
46 OT CG 0.86E-11 29.8 0.00942138 -197.1504252103 1.43E-11
47 OT LS 0.43E-11 17.3 -197.1504252103
48 OT LS 0.86E-13 18.4 -197.1504252103
49 OT CG 0.69E-13 29.3 0.00942138 -197.1504252103 5.68E-14
50 OT LS 0.35E-13 18.9 -197.1504252103
51 OT LS 0.14E-12 18.7 -197.1504252103
52 OT CG 0.11E-12 30.8 0.00942138 -197.1504252103 2.27E-13
53 OT LS 0.55E-13 18.0 -197.1504252103
54 OT LS 0.19E-12 17.7 -197.1504252103
55 OT CG 0.15E-12 30.4 0.00942138 -197.1504252103 2.56E-13
56 OT LS 0.77E-13 18.8 -197.1504252103
57 OT LS 0.31E-12 18.0 -197.1504252103
58 OT CG 0.25E-12 30.3 0.00942138 -197.1504252103 3.69E-13
59 OT LS 0.12E-12 19.1 -197.1504252103
60 OT LS 0.50E-12 18.9 -197.1504252103
Leaving inner SCF loop after reaching 60 steps.
Electronic density on regular grids: -75.5880476816 -0.5880476816
Core density on regular grids: 78.0000000000 -0.0000000000
Total charge density on r-space grids: 2.4119523184
Total charge density g-space grids: 2.4119523184
Overlap energy of the core charge distribution: 0.00000009525807
Self energy of the core charge distribution: -459.11621877694944
Core Hamiltonian energy: 128.65082791931610
Hartree energy: 173.98603706355803
Exchange-correlation energy: -40.67107151151549
Total energy: -197.15042521033271
outer SCF iter = 6 RMS gradient = 0.94E-02 energy = -197.1504252103
outer SCF loop FAILED to converge after 6 iterations or 360 steps
*** WARNING in qs_scf.F:467 :: SCF run NOT converged ***
Integrated absolute spin density : 7.8935819168
Ideal and single determinant S**2 : 3.750000 1.329949
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -197.150425210332230
-------- Informations at step = 2 ------------
Optimization Method = BFGS
Total Energy = -197.1504252103
Real energy change = -2.1988112835
Predicted change in energy = -0.0409844007
Scaling factor = 0.0000000000
Step size = 0.2548238761
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 8015.984
Convergence check :
Max. step size = 0.2548238761
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0783851155
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.2633733571
Conv. limit for gradients = 0.0001000000
Conv. for gradients = NO
RMS gradient = 0.0834751311
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 3
--------------------------
Step is scaled; Scaling factor = 0.00290
Spin 1
Number of electrons: 39
Number of occupied orbitals: 39
Number of molecular orbitals: 39
Spin 2
Number of electrons: 36
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 226
Number of independent orbital functions: 226
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
Line search : 3PNT : 3 energies
stepsize : 0.15000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.12E+00 26.1 0.04607481 -188.7175380675 -1.89E+02
2 OT LS 0.17E+00 18.4 -191.4334100571
3 OT LS 0.14E+00 19.3 -191.3442677943
4 OT CG 0.11E+00 31.6 0.03531728 -191.4749702680 -2.76E+00
5 OT LS 0.15E+00 17.5 -192.3192742689
6 OT LS 0.92E-01 17.4 -191.9557377216
7 OT CG 0.74E-01 30.7 0.02252063 -192.3653785490 -8.90E-01
8 OT LS 0.10E+00 18.8 -192.8026003119
9 OT LS 0.12E+00 19.2 -192.8720395103
10 OT CG 0.98E-01 30.6 0.01301289 -192.8860978274 -5.21E-01
11 OT LS 0.14E+00 17.5 -193.0810021230
12 OT LS 0.14E+00 17.7 -193.1027833230
13 OT CG 0.12E+00 30.7 0.01018067 -193.1029765345 -2.17E-01
14 OT LS 0.16E+00 19.1 -193.2322388105
15 OT LS 0.15E+00 19.0 -193.2377863366
16 OT CG 0.12E+00 28.4 0.00651388 -193.2392397246 -1.36E-01
17 OT LS 0.17E+00 17.9 -193.2940097747
18 OT LS 0.17E+00 18.4 -193.2991361354
19 OT CG 0.13E+00 31.3 0.00490081 -193.2991444725 -5.99E-02
20 OT LS 0.19E+00 18.9 -193.3237364781
21 OT LS 0.12E+00 17.3 -193.3162620335
22 OT CG 0.96E-01 29.6 0.00315917 -193.3240349239 -2.49E-02
23 OT LS 0.13E+00 18.5 -193.3368487540
24 OT LS 0.22E+00 18.9 -193.3399798257
25 OT CG 0.18E+00 30.6 0.00219634 -193.3428108083 -1.88E-02
26 OT LS 0.25E+00 17.3 -193.3510902384
27 OT LS 0.21E+00 18.1 -193.3509902419
28 OT CG 0.17E+00 30.2 0.00146588 -193.3512870887 -8.48E-03
29 OT LS 0.23E+00 18.9 -193.3551123266
30 OT LS 0.22E+00 18.2 -193.3553727864
31 OT CG 0.18E+00 29.9 0.00119884 -193.3553802810 -4.09E-03
32 OT LS 0.25E+00 18.7 -193.3575078801
33 OT LS 0.18E+00 17.2 -193.3571301011
34 OT CG 0.14E+00 31.0 0.00104843 -193.3575085794 -2.13E-03
35 OT LS 0.20E+00 18.5 -193.3590021863
36 OT LS 0.16E+00 18.5 -193.3589503576
37 OT CG 0.13E+00 29.9 0.00080778 -193.3590271322 -1.52E-03
38 OT LS 0.18E+00 17.3 -193.3600515056
39 OT LS 0.23E+00 17.3 -193.3602323972
40 OT CG 0.18E+00 31.1 0.00067932 -193.3602833428 -1.26E-03
41 OT LS 0.25E+00 17.8 -193.3611753511
42 OT LS 0.25E+00 18.2 -193.3612419510
43 OT CG 0.20E+00 32.2 0.00052851 -193.3612426401 -9.59E-04
44 OT LS 0.28E+00 18.7 -193.3617708836
45 OT LS 0.22E+00 17.3 -193.3617483607
46 OT CG 0.18E+00 29.5 0.00045674 -193.3617784809 -5.36E-04
47 OT LS 0.25E+00 18.2 -193.3620931260
48 OT LS 0.18E+00 18.6 -193.3620420977
49 OT CG 0.14E+00 32.3 0.00044101 -193.3620931290 -3.15E-04
50 OT LS 0.20E+00 17.7 -193.3623835187
51 OT LS 0.19E+00 17.3 -193.3623985174
52 OT CG 0.15E+00 29.8 0.00035149 -193.3624002057 -3.07E-04
53 OT LS 0.21E+00 18.3 -193.3626382803
54 OT LS 0.31E+00 19.1 -193.3626913231
55 OT CG 0.25E+00 31.9 0.00035506 -193.3627246711 -3.24E-04
56 OT LS 0.35E+00 17.6 -193.3630687537
57 OT LS 0.36E+00 17.3 -193.3631052656
58 OT CG 0.29E+00 29.9 0.00040694 -193.3631056444 -3.81E-04
59 OT LS 0.40E+00 18.3 -193.3634283973
60 OT LS 0.22E+00 19.2 -193.3632343057
Leaving inner SCF loop after reaching 60 steps.
Electronic density on regular grids: -74.9999999942 0.0000000058
Core density on regular grids: 78.0000000000 -0.0000000000
Total charge density on r-space grids: 3.0000000058
Total charge density g-space grids: 3.0000000058
Overlap energy of the core charge distribution: 0.00000007109117
Self energy of the core charge distribution: -459.11621877694944
Core Hamiltonian energy: 131.90192217084262
Hartree energy: 173.84582861877954
Exchange-correlation energy: -39.99476638943679
Total energy: -193.36323430567290
outer SCF iter = 1 RMS gradient = 0.41E-03 energy = -193.3632343057
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
Line search : 3PNT : 3 energies
stepsize : 0.15000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.12E+00 50.9 0.00040224 -193.3634485092 -3.43E-04
2 OT LS 0.17E+00 17.9 -193.3637334615
3 OT LS 0.46E+00 17.2 -193.3638232252
4 OT CG 0.36E+00 29.8 0.00037057 -193.3640866307 -6.38E-04
5 OT LS 0.51E+00 18.8 -193.3642663599
6 OT LS 0.22E+00 19.0 -193.3638563843
7 OT CG 0.18E+00 29.9 0.00021336 -193.3643795659 -2.93E-04
8 OT LS 0.25E+00 17.8 -193.3645065541
9 OT LS 0.77E+00 18.2 -193.3645481229
10 OT CG 0.61E+00 30.6 0.00032865 -193.3646672574 -2.88E-04
11 OT LS 0.31E+00 19.1 -193.3641922991
12 OT LS 0.21E+00 18.8 -193.3648218579
13 OT CG 0.17E+00 29.2 0.00021026 -193.3648457314 -1.78E-04
14 OT LS 0.24E+00 18.2 -193.3649260393
15 OT LS 0.23E+00 18.2 -193.3649317417
16 OT CG 0.18E+00 31.6 0.00011694 -193.3649318428 -8.61E-05
17 OT LS 0.26E+00 17.2 -193.3649618541
18 OT LS 0.31E+00 17.7 -193.3649665503
19 OT CG 0.24E+00 30.1 0.00011229 -193.3649673387 -3.55E-05
20 OT LS 0.34E+00 17.7 -193.3650029110
21 OT LS 0.39E+00 18.7 -193.3650080983
22 OT CG 0.31E+00 31.2 0.00010207 -193.3650087874 -4.14E-05
23 OT LS 0.44E+00 18.5 -193.3650559766
24 OT LS 0.10E+01 17.4 -193.3650701235
25 OT CG 0.82E+00 28.7 0.00017012 -193.3650977293 -8.89E-05
26 OT LS 0.41E+00 18.5 -193.3650034438
27 OT LS 0.34E+00 18.5 -193.3651937924
28 OT CG 0.28E+00 30.3 0.00017350 -193.3651928388 -9.51E-05
29 OT LS 0.39E+00 18.4 -193.3652750932
30 OT LS 0.32E+00 19.2 -193.3652726878
31 OT CG 0.25E+00 30.5 0.00015575 -193.3652764695 -8.36E-05
32 OT LS 0.36E+00 17.3 -193.3653316696
33 OT LS 0.26E+00 17.7 -193.3653247882
34 OT CG 0.21E+00 30.2 0.00009363 -193.3653317544 -5.53E-05
35 OT LS 0.29E+00 19.0 -193.3653570082
36 OT LS 0.54E+00 19.0 -193.3653636743
37 OT CG 0.43E+00 29.3 0.00009137 -193.3653718798 -4.01E-05
38 OT LS 0.60E+00 17.1 -193.3653918858
39 OT LS 0.32E+00 18.2 -193.3653772427
40 OT CG 0.26E+00 30.5 0.00007535 -193.3653944892 -2.26E-05
41 OT LS 0.36E+00 19.3 -193.3654117991
42 OT LS 0.43E+00 19.2 -193.3654145298
43 OT CG 0.34E+00 28.5 0.00009774 -193.3654149985 -2.05E-05
44 OT LS 0.48E+00 17.8 -193.3654425745
45 OT LS 0.34E+00 18.2 -193.3654384668
46 OT CG 0.27E+00 31.1 0.00007067 -193.3654425765 -2.76E-05
47 OT LS 0.38E+00 19.1 -193.3654612929
48 OT LS 0.70E+00 18.3 -193.3654662314
49 OT CG 0.56E+00 29.3 0.00008303 -193.3654722604 -2.97E-05
50 OT LS 0.79E+00 18.2 -193.3654948940
51 OT LS 0.43E+00 18.6 -193.3654793308
52 OT CG 0.34E+00 31.2 0.00009951 -193.3654973720 -2.51E-05
53 OT LS 0.48E+00 17.3 -193.3655235704
54 OT LS 0.31E+00 17.3 -193.3655163943
55 OT CG 0.25E+00 30.2 0.00009488 -193.3655237932 -2.64E-05
56 OT LS 0.35E+00 18.6 -193.3655533537
57 OT LS 0.54E+00 19.3 -193.3655602440
58 OT CG 0.43E+00 28.9 0.00010313 -193.3655652053 -4.14E-05
59 OT LS 0.61E+00 18.5 -193.3656055478
60 OT LS 0.46E+00 18.5 -193.3656010868
Leaving inner SCF loop after reaching 60 steps.
Electronic density on regular grids: -74.9999999942 0.0000000058
Core density on regular grids: 78.0000000000 -0.0000000000
Total charge density on r-space grids: 3.0000000057
Total charge density g-space grids: 3.0000000057
Overlap energy of the core charge distribution: 0.00000007109117
Self energy of the core charge distribution: -459.11621877694944
Core Hamiltonian energy: 132.01085200078415
Hartree energy: 173.74864119487944
Exchange-correlation energy: -40.00887557661980
Total energy: -193.36560108681448
outer SCF iter = 2 RMS gradient = 0.10E-03 energy = -193.3656010868
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
Line search : 3PNT : 3 energies
stepsize : 0.15000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.12E+00 49.4 0.00009619 -193.3656056334 -4.04E-05
2 OT LS 0.17E+00 18.3 -193.3656209343
3 OT LS 0.32E+00 18.5 -193.3656250847
4 OT CG 0.26E+00 29.8 0.00007953 -193.3656308138 -2.52E-05
5 OT LS 0.36E+00 17.7 -193.3656468903
6 OT LS 0.31E+00 17.4 -193.3656468262
7 OT CG 0.25E+00 30.0 0.00008245 -193.3656473267 -1.65E-05
8 OT LS 0.34E+00 18.1 -193.3656679307
9 OT LS 0.45E+00 18.2 -193.3656719081
10 OT CG 0.36E+00 31.1 0.00007420 -193.3656734827 -2.62E-05
11 OT LS 0.51E+00 19.0 -193.3656955730
12 OT LS 0.52E+00 19.3 -193.3656977223
13 OT CG 0.41E+00 29.1 0.00007319 -193.3656977291 -2.42E-05
14 OT LS 0.58E+00 18.2 -193.3657227925
15 OT LS 0.62E+00 18.1 -193.3657257706
16 OT CG 0.50E+00 31.9 0.00007285 -193.3657258830 -2.82E-05
17 OT LS 0.69E+00 19.1 -193.3657513297
18 OT LS 0.58E+00 17.3 -193.3657509440
19 OT CG 0.47E+00 29.2 0.00008151 -193.3657518894 -2.60E-05
20 OT LS 0.65E+00 18.2 -193.3657585181
21 OT LS 0.27E+00 18.6 -193.3657351182
22 OT CG 0.21E+00 31.7 0.00007959 -193.3657668433 -1.50E-05
23 OT LS 0.30E+00 18.3 -193.3657862840
24 OT LS 0.67E+00 17.7 -193.3657919900
25 OT CG 0.53E+00 29.2 0.00007064 -193.3658012544 -3.44E-05
26 OT LS 0.75E+00 18.4 -193.3658186419
27 OT LS 0.46E+00 18.3 -193.3658124495
28 OT CG 0.37E+00 31.8 0.00007226 -193.3658190504 -1.78E-05
29 OT LS 0.52E+00 17.4 -193.3658397784
30 OT LS 0.51E+00 17.5 -193.3658413540
31 OT CG 0.40E+00 30.5 0.00009240 -193.3658413683 -2.23E-05
32 OT LS 0.57E+00 18.5 -193.3658639931
33 OT LS 0.34E+00 19.2 -193.3658543436
34 OT CG 0.27E+00 30.3 0.00009158 -193.3658649743 -2.36E-05
35 OT LS 0.38E+00 17.3 -193.3658970372
36 OT LS 0.85E+00 18.3 -193.3659064580
37 OT CG 0.68E+00 30.1 0.00012867 -193.3659137446 -4.88E-05
38 OT LS 0.34E+00 19.1 -193.3657329053
39 OT LS 0.13E+00 18.6 -193.3658969261
40 OT CG 0.11E+00 29.3 0.00011104 -193.3659212580 -7.51E-06
41 OT LS 0.15E+00 18.2 -193.3659394393
42 OT LS 0.30E+00 18.2 -193.3659445849
43 OT CG 0.24E+00 31.8 0.00008737 -193.3659530759 -3.18E-05
44 OT LS 0.34E+00 17.3 -193.3659732596
45 OT LS 0.34E+00 17.7 -193.3659748831
46 OT CG 0.27E+00 30.3 0.00007000 -193.3659748910 -2.18E-05
47 OT LS 0.38E+00 17.8 -193.3659834212
48 OT LS 0.22E+00 18.6 -193.3659792942
49 OT CG 0.18E+00 30.7 0.00004592 -193.3659838874 -9.00E-06
50 OT LS 0.25E+00 18.4 -193.3659893077
51 OT LS 0.67E+00 17.4 -193.3659910179
52 OT CG 0.53E+00 28.5 0.00004397 -193.3659957567 -1.19E-05
53 OT LS 0.75E+00 18.2 -193.3660084512
54 OT LS 0.98E+00 18.8 -193.3660108447
55 OT CG 0.78E+00 30.0 0.00006232 -193.3660116691 -1.59E-05
56 OT LS 0.11E+01 18.4 -193.3660417655
57 OT LS 0.90E+00 19.1 -193.3660409590
58 OT CG 0.72E+00 30.6 0.00008803 -193.3660423557 -3.07E-05
59 OT LS 0.10E+01 17.4 -193.3660528861
60 OT LS 0.40E+00 18.0 -193.3660085158
Leaving inner SCF loop after reaching 60 steps.
Electronic density on regular grids: -74.9999999939 0.0000000061
Core density on regular grids: 78.0000000000 -0.0000000000
Total charge density on r-space grids: 3.0000000060
Total charge density g-space grids: 3.0000000060
Overlap energy of the core charge distribution: 0.00000007109117
Self energy of the core charge distribution: -459.11621877694944
Core Hamiltonian energy: 131.99908687960345
Hartree energy: 173.75705518578968
Exchange-correlation energy: -40.00593187529179
Total energy: -193.36600851575693
outer SCF iter = 3 RMS gradient = 0.88E-04 energy = -193.3660085158
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
Line search : 3PNT : 3 energies
stepsize : 0.15000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.12E+00 48.3 0.00009747 -193.3660692623 -2.69E-05
2 OT LS 0.17E+00 18.9 -193.3660810094
3 OT LS 0.15E+00 19.0 -193.3660814875
4 OT CG 0.12E+00 29.9 0.00006036 -193.3660815961 -1.23E-05
5 OT LS 0.17E+00 17.3 -193.3660883237
6 OT LS 0.55E+00 18.2 -193.3660905413
7 OT CG 0.44E+00 30.4 0.00005495 -193.3660984993 -1.69E-05
8 OT LS 0.62E+00 19.1 -193.3661114430
9 OT LS 0.53E+00 19.0 -193.3661114255
10 OT CG 0.42E+00 28.6 0.00004552 -193.3661118046 -1.33E-05
11 OT LS 0.59E+00 17.5 -193.3661214633
12 OT LS 0.61E+00 18.1 -193.3661224389
13 OT CG 0.48E+00 30.6 0.00004592 -193.3661224454 -1.06E-05
14 OT LS 0.68E+00 19.0 -193.3661310946
15 OT LS 0.49E+00 17.5 -193.3661297279
16 OT CG 0.39E+00 29.3 0.00004569 -193.3661310947 -8.65E-06
17 OT LS 0.54E+00 18.3 -193.3661414404
18 OT LS 0.80E+00 18.7 -193.3661437205
19 OT CG 0.64E+00 31.0 0.00006642 -193.3661451285 -1.40E-05
20 OT LS 0.32E+00 17.2 -193.3661374266
21 OT LS 0.27E+00 17.5 -193.3661549879
22 OT CG 0.22E+00 29.8 0.00006459 -193.3661552676 -1.01E-05
23 OT LS 0.31E+00 18.7 -193.3661684390
24 OT LS 0.72E+00 19.1 -193.3661723775
25 OT CG 0.58E+00 28.9 0.00006204 -193.3661803154 -2.50E-05
26 OT LS 0.81E+00 18.1 -193.3661977785
27 OT LS 0.56E+00 18.3 -193.3661943319
28 OT CG 0.45E+00 31.1 0.00007432 -193.3661977993 -1.75E-05
29 OT LS 0.62E+00 18.3 -193.3662300725
30 OT LS 0.98E+00 17.5 -193.3662376391
31 OT CG 0.78E+00 30.1 0.00012728 -193.3662420716 -4.43E-05
32 OT LS 0.39E+00 17.3 -193.3662078590
33 OT LS 0.33E+00 18.7 -193.3662839716
34 OT CG 0.27E+00 31.0 0.00013086 -193.3662845748 -4.25E-05
35 OT LS 0.37E+00 18.5 -193.3663426404
36 OT LS 0.51E+00 17.8 -193.3663543353
37 OT CG 0.41E+00 28.7 0.00014742 -193.3663595187 -7.49E-05
38 OT LS 0.57E+00 18.1 -193.3664377750
39 OT LS 0.42E+00 19.0 -193.3664273743
40 OT CG 0.34E+00 28.0 0.00013825 -193.3664378428 -7.83E-05
41 OT LS 0.47E+00 18.0 -193.3664945878
42 OT LS 0.35E+00 18.3 -193.3664874182
43 OT CG 0.28E+00 31.3 0.00011268 -193.3664946487 -5.68E-05
44 OT LS 0.39E+00 19.3 -193.3665212482
45 OT LS 0.25E+00 18.0 -193.3665134559
46 OT CG 0.20E+00 29.3 0.00006606 -193.3665215575 -2.69E-05
47 OT LS 0.28E+00 18.3 -193.3665337941
48 OT LS 0.57E+00 18.5 -193.3665372325
49 OT CG 0.46E+00 31.7 0.00006542 -193.3665426212 -2.11E-05
50 OT LS 0.64E+00 18.7 -193.3665509397
51 OT LS 0.31E+00 17.2 -193.3665408091
52 OT CG 0.25E+00 29.3 0.00005427 -193.3665535566 -1.09E-05
53 OT LS 0.34E+00 18.5 -193.3665626749
54 OT LS 0.48E+00 18.8 -193.3665645690
55 OT CG 0.39E+00 32.2 0.00006127 -193.3665655275 -1.20E-05
56 OT LS 0.54E+00 18.1 -193.3665807700
57 OT LS 0.51E+00 17.2 -193.3665817294
58 OT CG 0.41E+00 29.4 0.00006440 -193.3665817712 -1.62E-05
59 OT LS 0.57E+00 18.1 -193.3665972152
60 OT LS 0.44E+00 18.8 -193.3665957459
Leaving inner SCF loop after reaching 60 steps.
Electronic density on regular grids: -74.9999931704 0.0000068296
Core density on regular grids: 78.0000000000 -0.0000000000
Total charge density on r-space grids: 3.0000068296
Total charge density g-space grids: 3.0000068296
Overlap energy of the core charge distribution: 0.00000007109117
Self energy of the core charge distribution: -459.11621877694944
Core Hamiltonian energy: 131.98885966856432
Hartree energy: 173.76855094458841
Exchange-correlation energy: -40.00778765320015
Total energy: -193.36659574590570
outer SCF iter = 4 RMS gradient = 0.64E-04 energy = -193.3665957459
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
Line search : 3PNT : 3 energies
stepsize : 0.15000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.12E+00 50.2 0.00045817 -193.3665972766 -1.55E-05
2 OT LS 0.60E-01 17.4 -193.3652062341
3 OT LS 0.24E+00 17.9 -193.3658541910
4 OT CG 0.19E+00 30.6 0.00071236 -193.3641972204 2.40E-03
5 OT LS 0.96E-01 19.4 -193.3639444378
6 OT LS 0.38E+00 19.1 -193.3629916813
7 OT CG 0.31E+00 28.8 0.00165611 -193.3724497027 -8.25E-03
8 OT LS 0.43E+00 17.8 -193.6190208649
9 OT LS 0.86E+00 18.3 -193.7956088953
10 OT CG 0.69E+00 31.0 0.01051636 -194.2874561982 -9.15E-01
11 OT LS 0.34E+00 18.9 -193.8344206086
12 OT LS 0.25E+00 17.3 -194.4557711760
13 OT CG 0.20E+00 30.1 0.00283217 -194.4903874097 -2.03E-01
14 OT LS 0.27E+00 18.3 -194.5075306437
15 OT LS 0.22E+00 18.8 -194.5068534500
16 OT CG 0.18E+00 30.0 0.00165333 -194.5078028731 -1.74E-02
17 OT LS 0.25E+00 17.5 -194.5179383650
18 OT LS 0.59E+00 18.1 -194.5209885991
19 OT CG 0.48E+00 29.7 0.00237841 -194.5271938127 -1.94E-02
20 OT LS 0.67E+00 18.9 -194.5540262784
21 OT LS 0.48E+00 18.6 -194.5500012010
22 OT CG 0.38E+00 30.8 0.00466133 -194.5540364232 -2.68E-02
23 OT LS 0.54E+00 17.3 -194.6743557746
24 OT LS 0.87E+00 17.4 -194.7034320388
25 OT CG 0.70E+00 29.8 0.01092799 -194.7231179667 -1.69E-01
26 OT LS 0.35E+00 19.1 -193.5227932550
27 OT LS 0.23E+00 18.2 -194.9837707713
28 OT CG 0.18E+00 30.9 0.01170002 -195.0023409143 -2.79E-01
29 OT LS 0.25E+00 19.4 -195.3406807584
30 OT LS 0.30E+00 19.5 -195.3919579355
31 OT CG 0.24E+00 28.9 0.00843387 -195.3948061078 -3.92E-01
32 OT LS 0.33E+00 17.7 -195.5577526422
33 OT LS 0.30E+00 18.2 -195.5629177013
34 OT CG 0.24E+00 31.0 0.00480474 -195.5650019642 -1.70E-01
35 OT LS 0.33E+00 19.4 -195.6291232176
36 OT LS 0.38E+00 18.7 -195.6384169233
37 OT CG 0.30E+00 28.9 0.00431976 -195.6396670144 -7.47E-02
38 OT LS 0.43E+00 18.6 -195.7015944950
39 OT LS 0.42E+00 18.4 -195.7068801264
40 OT CG 0.34E+00 32.0 0.00421023 -195.7068847360 -6.72E-02
41 OT LS 0.47E+00 19.3 -195.7674958038
42 OT LS 0.42E+00 17.9 -195.7684885675
43 OT CG 0.33E+00 28.5 0.00524205 -195.7698503209 -6.30E-02
44 OT LS 0.47E+00 18.5 -195.8473954608
45 OT LS 0.33E+00 18.3 -195.8354070184
46 OT CG 0.27E+00 31.7 0.00477805 -195.8474019015 -7.76E-02
47 OT LS 0.37E+00 19.0 -195.9131706844
48 OT LS 0.39E+00 17.4 -195.9205329198
49 OT CG 0.32E+00 29.6 0.00571330 -195.9207088138 -7.33E-02
50 OT LS 0.44E+00 18.3 -196.0531457240
51 OT LS 0.64E+00 18.8 -196.0821258899
52 OT CG 0.52E+00 31.6 0.00877117 -196.0913981156 -1.71E-01
53 OT LS 0.26E+00 17.7 -195.5061193018
54 OT LS 0.15E+00 17.8 -196.1607883824
55 OT CG 0.12E+00 30.8 0.01185116 -196.2027460175 -1.11E-01
56 OT LS 0.17E+00 18.8 -196.4597057101
57 OT LS 0.27E+00 19.4 -196.5190559111
58 OT CG 0.21E+00 30.1 0.01597594 -196.5300109966 -3.27E-01
59 OT LS 0.11E+00 18.1 -196.5019104656
60 OT LS 0.10E+00 18.4 -196.6955671031
Leaving inner SCF loop after reaching 60 steps.
Electronic density on regular grids: -76.3944992222 -1.3944992222
Core density on regular grids: 78.0000000000 -0.0000000000
Total charge density on r-space grids: 1.6055007778
Total charge density g-space grids: 1.6055007778
Overlap energy of the core charge distribution: 0.00000007109117
Self energy of the core charge distribution: -459.11621877694944
Core Hamiltonian energy: 129.68159497319743
Hartree energy: 173.58643585943506
Exchange-correlation energy: -40.84737922986514
Total energy: -196.69556710309092
outer SCF iter = 5 RMS gradient = 0.16E-01 energy = -196.6955671031
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
Line search : 3PNT : 3 energies
stepsize : 0.15000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.12E+00 50.8 0.01308821 -196.6965900597 -1.67E-01
2 OT LS 0.60E-01 19.3 -196.3535203276
3 OT LS 0.12E-02 17.5 -196.5410907561
4 OT CG 0.96E-03 30.0 0.01305895 -196.6937971265 2.79E-03
5 OT LS 0.48E-03 18.4 -196.6915461821
6 OT LS 0.96E-05 19.3 -196.6926726870
7 OT CG 0.77E-05 29.8 0.01305871 -196.6937746579 2.25E-05
8 OT LS 0.38E-05 18.0 -196.6937566820
9 OT LS 0.77E-07 19.0 -196.6937656701
10 OT CG 0.61E-07 30.4 0.01305871 -196.6937744782 1.80E-07
11 OT LS 0.31E-07 18.8 -196.6937743344
12 OT LS 0.61E-09 18.8 -196.6937744063
13 OT CG 0.49E-09 30.5 0.01305871 -196.6937744767 1.44E-09
14 OT LS 0.25E-09 17.6 -196.6937744756
15 OT LS 0.49E-11 17.8 -196.6937744762
16 OT CG 0.39E-11 30.5 0.01305871 -196.6937744767 1.15E-11
17 OT LS 0.20E-11 18.8 -196.6937744767
18 OT LS 0.79E-11 17.9 -196.6937744767
19 OT CG 0.63E-11 31.0 0.01305871 -196.6937744767 1.83E-11
20 OT LS 0.31E-11 19.2 -196.6937744767
21 OT LS 0.13E-10 19.0 -196.6937744767
22 OT CG 0.10E-10 28.5 0.01305871 -196.6937744767 2.95E-11
23 OT LS 0.50E-11 17.9 -196.6937744767
24 OT LS 0.20E-10 18.4 -196.6937744767
25 OT CG 0.16E-10 31.9 0.01305871 -196.6937744766 4.71E-11
26 OT LS 0.81E-11 19.4 -196.6937744766
27 OT LS 0.16E-12 17.9 -196.6937744766
28 OT CG 0.13E-12 29.3 0.01305871 -196.6937744766 4.26E-13
29 OT LS 0.64E-13 18.2 -196.6937744766
30 OT LS 0.26E-12 18.5 -196.6937744766
31 OT CG 0.21E-12 32.2 0.01305871 -196.6937744766 5.97E-13
32 OT LS 0.10E-12 19.1 -196.6937744766
33 OT LS 0.41E-12 17.4 -196.6937744766
34 OT CG 0.33E-12 29.2 0.01305871 -196.6937744766 9.95E-13
35 OT LS 0.16E-12 18.5 -196.6937744766
36 OT LS 0.66E-12 18.5 -196.6937744766
37 OT CG 0.53E-12 31.6 0.01305871 -196.6937744766 1.51E-12
38 OT LS 0.26E-12 17.5 -196.6937744766
39 OT LS 0.11E-11 17.7 -196.6937744766
40 OT CG 0.84E-12 30.3 0.01305871 -196.6937744766 2.50E-12
41 OT LS 0.42E-12 18.8 -196.6937744766
42 OT LS 0.17E-11 19.1 -196.6937744766
43 OT CG 0.14E-11 29.4 0.01305871 -196.6937744766 3.92E-12
44 OT LS 0.68E-12 18.0 -196.6937744766
45 OT LS 0.14E-13 18.4 -196.6937744766
46 OT CG 0.11E-13 31.2 0.01305871 -196.6937744766 2.84E-14
47 OT LS 0.54E-14 19.2 -196.6937744766
48 OT LS 0.22E-13 17.5 -196.6937744766
49 OT CG 0.17E-13 29.4 0.01305871 -196.6937744766 2.84E-14
50 OT LS 0.24E-13 18.5 -196.6937744766
51 OT LS 0.86E-14 18.9 -196.6937744766
52 OT CG 0.69E-14 31.0 0.01305871 -196.6937744766 0.00E+00
53 OT LS 0.97E-14 17.6 -196.6937744766
54 OT LS 0.35E-14 18.8 -196.6937744766
55 OT CG 0.28E-14 29.9 0.01305871 -196.6937744766 5.68E-14
56 OT LS 0.39E-14 19.0 -196.6937744766
57 OT LS 0.77E-14 18.7 -196.6937744766
58 OT CG 0.62E-14 31.0 0.01305871 -196.6937744766 0.00E+00
59 OT LS 0.87E-14 17.8 -196.6937744766
60 OT LS 0.31E-14 17.6 -196.6937744766
Leaving inner SCF loop after reaching 60 steps.
Electronic density on regular grids: -76.3914961866 -1.3914961866
Core density on regular grids: 78.0000000000 -0.0000000000
Total charge density on r-space grids: 1.6085038133
Total charge density g-space grids: 1.6085038133
Overlap energy of the core charge distribution: 0.00000007109117
Self energy of the core charge distribution: -459.11621877694944
Core Hamiltonian energy: 129.68544802367350
Hartree energy: 173.58165728168171
Exchange-correlation energy: -40.84466107611986
Total energy: -196.69377447662288
outer SCF iter = 6 RMS gradient = 0.13E-01 energy = -196.6937744766
outer SCF loop FAILED to converge after 6 iterations or 360 steps
*** WARNING in qs_scf.F:467 :: SCF run NOT converged ***
Integrated absolute spin density : 5.3664797550
Ideal and single determinant S**2 : 3.750000 -1.050080
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -196.693774476622991
-------- Informations at step = 3 ------------
Optimization Method = BFGS
Total Energy = -196.6937744766
Real energy change = 0.4566507337
Predicted change in energy = -0.1503371015
Scaling factor = 0.0028992889
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 8066.335
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.1465314398
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.2501034057
Conv. limit for gradients = 0.0001000000
Conv. for gradients = NO
RMS gradient = 0.0644669106
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 4
--------------------------
Step is scaled; Scaling factor = 0.60068
Spin 1
Number of electrons: 39
Number of occupied orbitals: 39
Number of molecular orbitals: 39
Spin 2
Number of electrons: 36
Number of occupied orbitals: 36
Number of molecular orbitals: 36
Number of orbital functions: 226
Number of independent orbital functions: 226
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
Line search : 3PNT : 3 energies
stepsize : 0.15000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.12E+00 25.0 0.07571442 -182.3558990167 -1.82E+02
2 OT LS 0.17E+00 18.1 -189.2949659794
3 OT LS 0.13E+00 18.3 -188.8520507823
4 OT CG 0.11E+00 32.0 0.05348870 -189.3271964683 -6.97E+00
5 OT LS 0.15E+00 18.2 -190.8241144085
6 OT LS 0.84E-01 17.5 -189.9852449334
7 OT CG 0.67E-01 29.9 0.04009761 -191.0013123812 -1.67E+00
8 OT LS 0.94E-01 18.2 -192.1157830760
9 OT LS 0.87E-01 19.1 -192.1718278418
10 OT CG 0.70E-01 31.2 0.02388409 -192.1782627984 -1.18E+00
11 OT LS 0.98E-01 17.4 -192.6259291202
12 OT LS 0.10E+00 17.5 -192.6709667536
13 OT CG 0.80E-01 30.4 0.01354728 -192.6711686716 -4.93E-01
14 OT LS 0.11E+00 18.4 -192.8546826417
15 OT LS 0.15E+00 19.0 -192.8913448504
16 OT CG 0.12E+00 30.4 0.00838199 -192.9074293228 -2.36E-01
17 OT LS 0.17E+00 17.3 -192.9968615634
18 OT LS 0.16E+00 17.8 -193.0011455842
19 OT CG 0.13E+00 30.6 0.00569995 -193.0017888692 -9.44E-02
20 OT LS 0.18E+00 18.9 -193.0419665204
21 OT LS 0.15E+00 19.1 -193.0414915879
22 OT CG 0.12E+00 28.5 0.00427070 -193.0429312505 -4.11E-02
23 OT LS 0.17E+00 18.5 -193.0651283140
24 OT LS 0.15E+00 18.3 -193.0656904137
25 OT CG 0.12E+00 31.4 0.00292366 -193.0660441812 -2.31E-02
26 OT LS 0.17E+00 18.2 -193.0784548976
27 OT LS 0.21E+00 17.1 -193.0807401354
28 OT CG 0.17E+00 29.9 0.00229799 -193.0814986820 -1.55E-02
29 OT LS 0.24E+00 18.1 -193.0893782594
30 OT LS 0.17E+00 19.0 -193.0882663517
31 OT CG 0.14E+00 29.7 0.00217705 -193.0893815258 -7.88E-03
32 OT LS 0.19E+00 18.1 -193.0942478625
33 OT LS 0.12E+00 18.1 -193.0926224260
34 OT CG 0.98E-01 31.3 0.00182028 -193.0943360705 -4.95E-03
35 OT LS 0.14E+00 18.9 -193.0980758382
36 OT LS 0.15E+00 17.2 -193.0985776888
37 OT CG 0.12E+00 30.2 0.00144951 -193.0986190982 -4.28E-03
38 OT LS 0.17E+00 17.9 -193.1015489938
39 OT LS 0.19E+00 17.9 -193.1019309805
40 OT CG 0.15E+00 30.8 0.00120020 -193.1019574733 -3.34E-03
41 OT LS 0.21E+00 18.7 -193.1039802717
42 OT LS 0.17E+00 18.3 -193.1038528879
43 OT CG 0.13E+00 28.6 0.00094965 -193.1039996115 -2.04E-03
44 OT LS 0.19E+00 17.4 -193.1052665131
45 OT LS 0.18E+00 18.7 -193.1053486200
46 OT CG 0.14E+00 30.1 0.00085402 -193.1053517059 -1.35E-03
47 OT LS 0.20E+00 18.1 -193.1060565770
48 OT LS 0.12E+00 18.7 -193.1057500618
49 OT CG 0.95E-01 31.5 0.00066009 -193.1060847956 -7.33E-04
50 OT LS 0.13E+00 17.7 -193.1065638959
51 OT LS 0.15E+00 17.3 -193.1066321521
52 OT CG 0.12E+00 29.8 0.00051359 -193.1066398854 -5.55E-04
53 OT LS 0.17E+00 18.0 -193.1069689842
54 OT LS 0.15E+00 19.0 -193.1069838383
55 OT CG 0.12E+00 31.1 0.00040352 -193.1069864178 -3.47E-04
56 OT LS 0.17E+00 17.3 -193.1072140467
57 OT LS 0.19E+00 17.2 -193.1072411113
58 OT CG 0.15E+00 30.1 0.00035131 -193.1072421680 -2.56E-04
59 OT LS 0.21E+00 18.4 -193.1074240059
60 OT LS 0.18E+00 19.1 -193.1074248757
Leaving inner SCF loop after reaching 60 steps.
Electronic density on regular grids: -75.0000000242 -0.0000000242
Core density on regular grids: 78.0000000000 -0.0000000000
Total charge density on r-space grids: 2.9999999757
Total charge density g-space grids: 2.9999999757
Overlap energy of the core charge distribution: 0.00000001796713
Self energy of the core charge distribution: -459.11621877694944
Core Hamiltonian energy: 131.81655165308638
Hartree energy: 173.99058108565822
Exchange-correlation energy: -39.79833885548228
Total energy: -193.10742487572000
outer SCF iter = 1 RMS gradient = 0.35E-03 energy = -193.1074248757
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
Line search : 3PNT : 3 energies
stepsize : 0.15000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.12E+00 50.2 0.00028072 -193.1074295813 -1.87E-04
2 OT LS 0.17E+00 17.3 -193.1075746911
3 OT LS 0.63E+00 17.1 -193.1076242403
4 OT CG 0.51E+00 30.3 0.00019289 -193.1078532596 -4.24E-04
5 OT LS 0.71E+00 18.1 -193.1079390076
6 OT LS 0.35E+00 18.9 -193.1078415228
7 OT CG 0.28E+00 30.2 0.00017350 -193.1079626305 -1.09E-04
8 OT LS 0.39E+00 17.2 -193.1080787144
9 OT LS 0.77E+00 17.5 -193.1081110034
10 OT CG 0.62E+00 30.5 0.00011016 -193.1081591622 -1.97E-04
11 OT LS 0.31E+00 19.4 -193.1081534357
12 OT LS 0.30E+00 19.1 -193.1081890485
13 OT CG 0.24E+00 28.7 0.00006460 -193.1081891097 -2.99E-05
14 OT LS 0.33E+00 17.7 -193.1081977987
15 OT LS 0.25E+00 18.2 -193.1081967627
16 OT CG 0.20E+00 31.0 0.00007608 -193.1081978109 -8.70E-06
17 OT LS 0.28E+00 18.8 -193.1082085833
18 OT LS 0.22E+00 17.1 -193.1082080910
19 OT CG 0.18E+00 29.3 0.00005318 -193.1082087249 -1.09E-05
20 OT LS 0.25E+00 18.1 -193.1082158071
21 OT LS 0.52E+00 18.5 -193.1082178303
22 OT CG 0.42E+00 30.1 0.00005367 -193.1082212970 -1.26E-05
23 OT LS 0.59E+00 17.1 -193.1082352688
24 OT LS 0.66E+00 18.2 -193.1082372236
25 OT CG 0.53E+00 30.1 0.00006817 -193.1082374265 -1.61E-05
26 OT LS 0.74E+00 19.0 -193.1082565288
27 OT LS 0.49E+00 18.2 -193.1082516385
28 OT CG 0.39E+00 29.5 0.00011192 -193.1082566529 -1.92E-05
29 OT LS 0.20E+00 18.5 -193.1082508967
30 OT LS 0.18E+00 17.4 -193.1082762826
31 OT CG 0.15E+00 31.0 0.00008136 -193.1082763555 -1.97E-05
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