[Octopus-notify] [oct-run_testsuite on x86_64] daily report - 2006-08-24
Heiko Appel
appel at physik.fu-berlin.de
Thu Aug 24 12:46:07 WEST 2006
Total run-time of the testsuite: 01:07:35
[34m ***** LDA+SIC/OEP-KLI Functional ***** [0m
Using workdir : /tmp/octopus.KFseJV
Using executable : /usr/bin/octopus-nag-5.0
Using test file : /usr/share/octopus/testsuite/finite_systems_3d/11-sic.test
Using input file : /usr/share/octopus/testsuite/finite_systems_3d/11-sic.01-gs.inp
Starting test run ...
Executing: cd /tmp/octopus.KFseJV; /usr/bin/octopus-nag-5.0 > out 2>&1
Finished test run.
Ionization Potential : [ [31m FAIL [0m ]
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This program is free software; you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation; either version 2, or (at your option)
any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program; if not, write to the Free Software
Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA
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Running octopus, version 2.1.0rc1
build time - Wed Aug 23 23:56:52 CEST 2006
svn revision:
Compiler: f95
Compiler flags: No flags information available.
The octopus is swimming in n41 (Linux)
Calculation started on 2006/08/24 at 13:18:03
************************** Calculation Mode **************************
Input: [CalculationMode = gs]
**********************************************************************
****************************** Species *******************************
Reading pseudopotential from file:
'/usr/share/octopus/PP/HGH/Ar.hgh'
Calculating atomic pseudo-eigenfunctions for specie Ar ....
Done.
**********************************************************************
Input: [SpinComponents = unpolarized]
Input: [CurvMethod = curv_uniform]
Input: [DerivativesSpace = real_space]
Input: [DerivativesStencil = stencil_star]
************************** Parallelization ***************************
Octopus will run in *serial*
**********************************************************************
******************************** Grid ********************************
Simulation Box:
Type = around nuclei
Radius [b] = 12.000
The octopus will run in 3 dimension(s).
The octopus will treat the system as periodic in 0 dimension(s).
Main mesh:
Spacing [b] = ( 0.320, 0.320, 0.320) volume/point [b^3] = 0.03277
# inner mesh = 221119
# total mesh = 342135
Grid Cutoff [H] = 48.191
**********************************************************************
****************************** Hartree *******************************
Input: [PoissonSolver = fft_corrected]
Info: FFT allocated with size ( 75, 75, 75) in slot 1
Info: Multipoles corrected up to L = 2
**********************************************************************
************************ Exchange-Correlation ************************
Exchange and correlation:
Exchange
Slater exchange (LDA)
Correlation
Slater's Xalpha (LDA)
Input: [SICCorrection = sic_pz]
Input: [OEP_level = oep_kli]
**********************************************************************
Input: [RelativisticCorrection = non_relativistic]
Input: [TDGauge = length]
Input: [AbsorbingBoundaries = no_absorbing]
Input: [RestartFileFormat = restart_plain]
Info: Unnormalized total charge = 7.999985
Info: Renormalized total charge = 8.000000
Info: Setting up Hamiltonian.
Input: [LCAOStart = lcao_full]
Info: Performing initial LCAO calculation with 4 orbitals.
Eigenvalues [H]
#st Spin Eigenvalue Occupation
1 -- -1.141317 2.000000
2 -- -0.642158 2.000000
3 -- -0.633271 2.000000
4 -- -0.615495 2.000000
Info: SCF using real wavefunctions.
Input: [What2Mix = density] (what to mix during SCF cycles)
Input: [TypeOfMixing = broyden]
Input: [EigenSolver = cg_new]
*********************** SCF CYCLE ITER # 1 ************************
etot = -2.13927449E+01 abs_ev = 6.56E-04 rel_ev = 1.23E-04
abs_dens = 9.43E-03 rel_dens = 1.18E-03
Matrix vector products: 25
Converged eigenvectors: 4
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.046062 2.000000 (8.1E-03)
2 -- -0.538668 2.000000 (9.5E-03)
3 -- -0.538645 2.000000 (9.8E-03)
4 -- -0.538605 2.000000 (9.9E-03)
Elapsed time for SCF step: 1.51
**********************************************************************
*********************** SCF CYCLE ITER # 2 ************************
etot = -2.13950032E+01 abs_ev = 4.34E-03 rel_ev = 8.14E-04
abs_dens = 9.00E-03 rel_dens = 1.13E-03
Matrix vector products: 56
Converged eigenvectors: 4
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.046687 2.000000 (2.4E-03)
2 -- -0.539172 2.000000 (2.4E-03)
3 -- -0.539154 2.000000 (2.3E-03)
4 -- -0.539136 2.000000 (2.2E-03)
Elapsed time for SCF step: 3.24
**********************************************************************
*********************** SCF CYCLE ITER # 3 ************************
etot = -2.13969376E+01 abs_ev = 4.19E-03 rel_ev = 7.86E-04
abs_dens = 7.06E-03 rel_dens = 8.82E-04
Matrix vector products: 64
Converged eigenvectors: 4
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.047354 2.000000 (5.6E-04)
2 -- -0.539662 2.000000 (5.6E-04)
3 -- -0.539628 2.000000 (5.7E-04)
4 -- -0.539602 2.000000 (5.8E-04)
Elapsed time for SCF step: 3.66
**********************************************************************
*********************** SCF CYCLE ITER # 4 ************************
etot = -2.13942774E+01 abs_ev = 1.40E-02 rel_ev = 2.62E-03
abs_dens = 4.72E-03 rel_dens = 5.90E-04
Matrix vector products: 96
Converged eigenvectors: 1
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.049292 2.000000 (1.4E-04)
2 -- -0.541353 2.000000 (2.6E-04)
3 -- -0.541313 2.000000 (2.5E-04)
4 -- -0.541294 2.000000 (2.5E-04)
Elapsed time for SCF step: 5.42
**********************************************************************
*********************** SCF CYCLE ITER # 5 ************************
etot = -2.13911608E+01 abs_ev = 1.88E-02 rel_ev = 3.51E-03
abs_dens = 3.19E-03 rel_dens = 3.99E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.051885 2.000000 (6.9E-05)
2 -- -0.543604 2.000000 (3.1E-04)
3 -- -0.543593 2.000000 (3.1E-04)
4 -- -0.543589 2.000000 (2.5E-04)
Elapsed time for SCF step: 5.61
**********************************************************************
*********************** SCF CYCLE ITER # 6 ************************
etot = -2.13905377E+01 abs_ev = 5.06E-03 rel_ev = 9.45E-04
abs_dens = 2.74E-03 rel_dens = 3.43E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.051150 2.000000 (5.0E-05)
2 -- -0.543002 2.000000 (1.5E-04)
3 -- -0.542999 2.000000 (1.7E-04)
4 -- -0.542989 2.000000 (1.7E-04)
Elapsed time for SCF step: 5.60
**********************************************************************
*********************** SCF CYCLE ITER # 7 ************************
etot = -2.13914583E+01 abs_ev = 1.29E-03 rel_ev = 2.41E-04
abs_dens = 2.12E-03 rel_dens = 2.65E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050975 2.000000 (1.6E-05)
2 -- -0.542845 2.000000 (9.0E-05)
3 -- -0.542842 2.000000 (1.0E-04)
4 -- -0.542833 2.000000 (7.4E-05)
Elapsed time for SCF step: 5.64
**********************************************************************
*********************** SCF CYCLE ITER # 8 ************************
etot = -2.13910693E+01 abs_ev = 2.08E-04 rel_ev = 3.88E-05
abs_dens = 2.70E-03 rel_dens = 3.38E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.051000 2.000000 (1.7E-05)
2 -- -0.542894 2.000000 (1.4E-04)
3 -- -0.542861 2.000000 (1.3E-04)
4 -- -0.542844 2.000000 (7.8E-05)
Elapsed time for SCF step: 5.59
**********************************************************************
*********************** SCF CYCLE ITER # 9 ************************
etot = -2.13911225E+01 abs_ev = 2.08E-04 rel_ev = 3.89E-05
abs_dens = 2.54E-03 rel_dens = 3.17E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050971 2.000000 (1.7E-05)
2 -- -0.542870 2.000000 (1.3E-04)
3 -- -0.542832 2.000000 (1.0E-04)
4 -- -0.542822 2.000000 (1.2E-04)
Elapsed time for SCF step: 5.64
**********************************************************************
*********************** SCF CYCLE ITER # 10 ************************
etot = -2.13911819E+01 abs_ev = 3.50E-04 rel_ev = 6.54E-05
abs_dens = 2.89E-03 rel_dens = 3.61E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050919 2.000000 (1.8E-05)
2 -- -0.542805 2.000000 (1.2E-04)
3 -- -0.542803 2.000000 (1.1E-04)
4 -- -0.542792 2.000000 (1.1E-04)
Elapsed time for SCF step: 5.67
**********************************************************************
*********************** SCF CYCLE ITER # 11 ************************
etot = -2.13909735E+01 abs_ev = 2.23E-05 rel_ev = 4.17E-06
abs_dens = 2.67E-03 rel_dens = 3.34E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050922 2.000000 (2.0E-05)
2 -- -0.542827 2.000000 (1.5E-04)
3 -- -0.542795 2.000000 (1.3E-04)
4 -- -0.542786 2.000000 (1.1E-04)
Elapsed time for SCF step: 5.64
**********************************************************************
*********************** SCF CYCLE ITER # 12 ************************
etot = -2.13912629E+01 abs_ev = 3.35E-05 rel_ev = 6.25E-06
abs_dens = 2.30E-03 rel_dens = 2.88E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050918 2.000000 (1.6E-05)
2 -- -0.542804 2.000000 (1.2E-04)
3 -- -0.542800 2.000000 (1.0E-04)
4 -- -0.542792 2.000000 (8.9E-05)
Elapsed time for SCF step: 5.64
**********************************************************************
*********************** SCF CYCLE ITER # 13 ************************
etot = -2.13911217E+01 abs_ev = 1.10E-05 rel_ev = 2.06E-06
abs_dens = 2.35E-03 rel_dens = 2.94E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050913 2.000000 (1.7E-05)
2 -- -0.542803 2.000000 (7.1E-05)
3 -- -0.542797 2.000000 (1.3E-04)
4 -- -0.542795 2.000000 (1.3E-04)
Elapsed time for SCF step: 5.68
**********************************************************************
*********************** SCF CYCLE ITER # 14 ************************
etot = -2.13914208E+01 abs_ev = 1.33E-05 rel_ev = 2.48E-06
abs_dens = 2.55E-03 rel_dens = 3.19E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050913 2.000000 (1.3E-05)
2 -- -0.542812 2.000000 (1.0E-04)
3 -- -0.542797 2.000000 (1.1E-04)
4 -- -0.542779 2.000000 (6.3E-05)
Elapsed time for SCF step: 5.65
**********************************************************************
*********************** SCF CYCLE ITER # 15 ************************
etot = -2.13908381E+01 abs_ev = 3.50E-05 rel_ev = 6.52E-06
abs_dens = 2.43E-03 rel_dens = 3.03E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050915 2.000000 (2.0E-05)
2 -- -0.542810 2.000000 (1.2E-04)
3 -- -0.542800 2.000000 (1.3E-04)
4 -- -0.542793 2.000000 (1.4E-04)
Elapsed time for SCF step: 5.65
**********************************************************************
*********************** SCF CYCLE ITER # 16 ************************
etot = -2.13907551E+01 abs_ev = 4.68E-05 rel_ev = 8.74E-06
abs_dens = 2.43E-03 rel_dens = 3.04E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050920 2.000000 (2.1E-05)
2 -- -0.542815 2.000000 (1.4E-04)
3 -- -0.542805 2.000000 (1.5E-04)
4 -- -0.542801 2.000000 (1.4E-04)
Elapsed time for SCF step: 5.67
**********************************************************************
*********************** SCF CYCLE ITER # 17 ************************
etot = -2.13907846E+01 abs_ev = 1.96E-05 rel_ev = 3.66E-06
abs_dens = 2.26E-03 rel_dens = 2.83E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050916 2.000000 (1.9E-05)
2 -- -0.542812 2.000000 (1.3E-04)
3 -- -0.542804 2.000000 (1.2E-04)
4 -- -0.542800 2.000000 (1.4E-04)
Elapsed time for SCF step: 5.59
**********************************************************************
*********************** SCF CYCLE ITER # 18 ************************
etot = -2.13910227E+01 abs_ev = 1.64E-04 rel_ev = 3.05E-05
abs_dens = 2.46E-03 rel_dens = 3.07E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050896 2.000000 (1.7E-05)
2 -- -0.542794 2.000000 (5.4E-05)
3 -- -0.542789 2.000000 (1.3E-04)
4 -- -0.542772 2.000000 (1.3E-04)
Elapsed time for SCF step: 5.70
**********************************************************************
*********************** SCF CYCLE ITER # 19 ************************
etot = -2.13917225E+01 abs_ev = 3.24E-05 rel_ev = 6.04E-06
abs_dens = 2.38E-03 rel_dens = 2.97E-04
Matrix vector products: 98
Converged eigenvectors: 1
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050903 2.000000 (8.2E-06)
2 -- -0.542796 2.000000 (4.4E-05)
3 -- -0.542788 2.000000 (4.3E-05)
4 -- -0.542779 2.000000 (2.4E-05)
Elapsed time for SCF step: 5.53
**********************************************************************
*********************** SCF CYCLE ITER # 20 ************************
etot = -2.13916049E+01 abs_ev = 1.58E-05 rel_ev = 2.95E-06
abs_dens = 2.18E-03 rel_dens = 2.73E-04
Matrix vector products: 98
Converged eigenvectors: 1
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050898 2.000000 (9.8E-06)
2 -- -0.542792 2.000000 (5.5E-05)
3 -- -0.542786 2.000000 (5.4E-05)
4 -- -0.542782 2.000000 (4.1E-05)
Elapsed time for SCF step: 5.53
**********************************************************************
*********************** SCF CYCLE ITER # 21 ************************
etot = -2.13909320E+01 abs_ev = 2.09E-04 rel_ev = 3.91E-05
abs_dens = 2.57E-03 rel_dens = 3.22E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050926 2.000000 (1.7E-05)
2 -- -0.542816 2.000000 (1.1E-04)
3 -- -0.542813 2.000000 (1.3E-04)
4 -- -0.542809 2.000000 (1.2E-04)
Elapsed time for SCF step: 5.65
**********************************************************************
*********************** SCF CYCLE ITER # 22 ************************
etot = -2.13907075E+01 abs_ev = 7.82E-06 rel_ev = 1.46E-06
abs_dens = 2.68E-03 rel_dens = 3.35E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050924 2.000000 (1.9E-05)
2 -- -0.542826 2.000000 (1.4E-04)
3 -- -0.542811 2.000000 (1.3E-04)
4 -- -0.542807 2.000000 (1.4E-04)
Elapsed time for SCF step: 5.62
**********************************************************************
*********************** SCF CYCLE ITER # 23 ************************
etot = -2.13914144E+01 abs_ev = 9.18E-05 rel_ev = 1.71E-05
abs_dens = 2.23E-03 rel_dens = 2.78E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050915 2.000000 (1.2E-05)
2 -- -0.542823 2.000000 (8.7E-05)
3 -- -0.542795 2.000000 (7.3E-05)
4 -- -0.542788 2.000000 (9.5E-05)
Elapsed time for SCF step: 5.69
**********************************************************************
*********************** SCF CYCLE ITER # 24 ************************
etot = -2.13910019E+01 abs_ev = 7.96E-05 rel_ev = 1.49E-05
abs_dens = 2.33E-03 rel_dens = 2.91E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050926 2.000000 (1.7E-05)
2 -- -0.542828 2.000000 (1.3E-04)
3 -- -0.542804 2.000000 (9.6E-05)
4 -- -0.542804 2.000000 (1.3E-04)
Elapsed time for SCF step: 5.60
**********************************************************************
*********************** SCF CYCLE ITER # 25 ************************
etot = -2.13913971E+01 abs_ev = 1.10E-04 rel_ev = 2.06E-05
abs_dens = 2.09E-03 rel_dens = 2.61E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050911 2.000000 (1.3E-05)
2 -- -0.542805 2.000000 (7.9E-05)
3 -- -0.542798 2.000000 (9.0E-05)
4 -- -0.542792 2.000000 (7.1E-05)
Elapsed time for SCF step: 5.65
**********************************************************************
*********************** SCF CYCLE ITER # 26 ************************
etot = -2.13912075E+01 abs_ev = 2.77E-05 rel_ev = 5.16E-06
abs_dens = 1.95E-03 rel_dens = 2.44E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050913 2.000000 (1.5E-05)
2 -- -0.542806 2.000000 (8.5E-05)
3 -- -0.542803 2.000000 (1.1E-04)
4 -- -0.542798 2.000000 (9.5E-05)
Elapsed time for SCF step: 5.63
**********************************************************************
*********************** SCF CYCLE ITER # 27 ************************
etot = -2.13908706E+01 abs_ev = 8.38E-05 rel_ev = 1.56E-05
abs_dens = 2.67E-03 rel_dens = 3.33E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050924 2.000000 (1.8E-05)
2 -- -0.542829 2.000000 (1.1E-04)
3 -- -0.542805 2.000000 (1.3E-04)
4 -- -0.542804 2.000000 (1.3E-04)
Elapsed time for SCF step: 5.66
**********************************************************************
*********************** SCF CYCLE ITER # 28 ************************
etot = -2.13910752E+01 abs_ev = 4.20E-05 rel_ev = 7.85E-06
abs_dens = 2.30E-03 rel_dens = 2.88E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050919 2.000000 (1.6E-05)
2 -- -0.542829 2.000000 (1.2E-04)
3 -- -0.542800 2.000000 (8.0E-05)
4 -- -0.542793 2.000000 (1.2E-04)
Elapsed time for SCF step: 5.64
**********************************************************************
*********************** SCF CYCLE ITER # 29 ************************
etot = -2.13912108E+01 abs_ev = 2.85E-05 rel_ev = 5.32E-06
abs_dens = 2.58E-03 rel_dens = 3.23E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050925 2.000000 (1.5E-05)
2 -- -0.542831 2.000000 (1.0E-04)
3 -- -0.542803 2.000000 (1.1E-04)
4 -- -0.542796 2.000000 (9.7E-05)
Elapsed time for SCF step: 5.63
**********************************************************************
*********************** SCF CYCLE ITER # 30 ************************
etot = -2.13910276E+01 abs_ev = 3.38E-06 rel_ev = 6.31E-07
abs_dens = 2.50E-03 rel_dens = 3.12E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050924 2.000000 (1.7E-05)
2 -- -0.542814 2.000000 (1.2E-04)
3 -- -0.542810 2.000000 (1.1E-04)
4 -- -0.542809 2.000000 (1.2E-04)
Elapsed time for SCF step: 5.63
**********************************************************************
*********************** SCF CYCLE ITER # 31 ************************
etot = -2.13907995E+01 abs_ev = 8.23E-05 rel_ev = 1.54E-05
abs_dens = 2.70E-03 rel_dens = 3.37E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050936 2.000000 (2.0E-05)
2 -- -0.542842 2.000000 (1.3E-04)
3 -- -0.542818 2.000000 (1.4E-04)
4 -- -0.542802 2.000000 (1.2E-04)
Elapsed time for SCF step: 5.67
**********************************************************************
*********************** SCF CYCLE ITER # 32 ************************
etot = -2.13913685E+01 abs_ev = 1.44E-04 rel_ev = 2.68E-05
abs_dens = 2.55E-03 rel_dens = 3.19E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050915 2.000000 (1.3E-05)
2 -- -0.542824 2.000000 (1.0E-04)
3 -- -0.542797 2.000000 (5.9E-05)
4 -- -0.542790 2.000000 (9.1E-05)
Elapsed time for SCF step: 5.61
**********************************************************************
*********************** SCF CYCLE ITER # 33 ************************
etot = -2.13912208E+01 abs_ev = 3.44E-05 rel_ev = 6.42E-06
abs_dens = 2.36E-03 rel_dens = 2.95E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050920 2.000000 (1.4E-05)
2 -- -0.542827 2.000000 (1.0E-04)
3 -- -0.542801 2.000000 (9.0E-05)
4 -- -0.542795 2.000000 (1.0E-04)
Elapsed time for SCF step: 5.66
**********************************************************************
*********************** SCF CYCLE ITER # 34 ************************
etot = -2.13911231E+01 abs_ev = 1.59E-04 rel_ev = 2.98E-05
abs_dens = 2.54E-03 rel_dens = 3.18E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050898 2.000000 (1.5E-05)
2 -- -0.542824 2.000000 (1.2E-04)
3 -- -0.542786 2.000000 (7.7E-05)
4 -- -0.542755 2.000000 (9.9E-05)
Elapsed time for SCF step: 5.68
**********************************************************************
*********************** SCF CYCLE ITER # 35 ************************
etot = -2.13910578E+01 abs_ev = 1.30E-04 rel_ev = 2.43E-05
abs_dens = 2.16E-03 rel_dens = 2.70E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050915 2.000000 (1.7E-05)
2 -- -0.542816 2.000000 (1.3E-04)
3 -- -0.542802 2.000000 (1.3E-04)
4 -- -0.542795 2.000000 (5.3E-05)
Elapsed time for SCF step: 5.63
**********************************************************************
*********************** SCF CYCLE ITER # 36 ************************
etot = -2.13906987E+01 abs_ev = 4.05E-04 rel_ev = 7.55E-05
abs_dens = 2.26E-03 rel_dens = 2.83E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050856 2.000000 (1.9E-05)
2 -- -0.542804 2.000000 (1.3E-04)
3 -- -0.542745 2.000000 (1.2E-04)
4 -- -0.542721 2.000000 (4.0E-05)
Elapsed time for SCF step: 5.63
**********************************************************************
*********************** SCF CYCLE ITER # 37 ************************
etot = -2.13915924E+01 abs_ev = 4.05E-04 rel_ev = 7.57E-05
abs_dens = 1.95E-03 rel_dens = 2.43E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050920 2.000000 (1.1E-05)
2 -- -0.542837 2.000000 (7.1E-05)
3 -- -0.542795 2.000000 (6.2E-05)
4 -- -0.542777 2.000000 (3.2E-05)
Elapsed time for SCF step: 5.70
**********************************************************************
*********************** SCF CYCLE ITER # 38 ************************
etot = -2.13912062E+01 abs_ev = 1.77E-04 rel_ev = 3.30E-05
abs_dens = 2.06E-03 rel_dens = 2.57E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050943 2.000000 (1.5E-05)
2 -- -0.542838 2.000000 (1.1E-04)
3 -- -0.542825 2.000000 (1.1E-04)
4 -- -0.542811 2.000000 (4.7E-05)
Elapsed time for SCF step: 5.64
**********************************************************************
*********************** SCF CYCLE ITER # 39 ************************
etot = -2.13911473E+01 abs_ev = 3.97E-05 rel_ev = 7.42E-06
abs_dens = 1.81E-03 rel_dens = 2.27E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050947 2.000000 (1.6E-05)
2 -- -0.542861 2.000000 (1.2E-04)
3 -- -0.542820 2.000000 (7.5E-05)
4 -- -0.542809 2.000000 (1.1E-04)
Elapsed time for SCF step: 5.66
**********************************************************************
*********************** SCF CYCLE ITER # 40 ************************
etot = -2.13910243E+01 abs_ev = 1.87E-04 rel_ev = 3.50E-05
abs_dens = 2.59E-03 rel_dens = 3.23E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050920 2.000000 (1.6E-05)
2 -- -0.542844 2.000000 (1.3E-04)
3 -- -0.542801 2.000000 (9.7E-05)
4 -- -0.542778 2.000000 (9.9E-05)
Elapsed time for SCF step: 5.67
**********************************************************************
*********************** SCF CYCLE ITER # 41 ************************
etot = -2.13907965E+01 abs_ev = 1.58E-04 rel_ev = 2.96E-05
abs_dens = 3.01E-03 rel_dens = 3.76E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050940 2.000000 (2.0E-05)
2 -- -0.542836 2.000000 (1.3E-04)
3 -- -0.542826 2.000000 (1.4E-04)
4 -- -0.542820 2.000000 (1.2E-04)
Elapsed time for SCF step: 5.63
**********************************************************************
*********************** SCF CYCLE ITER # 42 ************************
etot = -2.13912184E+01 abs_ev = 6.15E-05 rel_ev = 1.15E-05
abs_dens = 2.87E-03 rel_dens = 3.59E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050935 2.000000 (1.5E-05)
2 -- -0.542826 2.000000 (6.4E-05)
3 -- -0.542820 2.000000 (1.1E-04)
4 -- -0.542812 2.000000 (1.2E-04)
Elapsed time for SCF step: 5.63
**********************************************************************
*********************** SCF CYCLE ITER # 43 ************************
etot = -2.13914743E+01 abs_ev = 1.05E-04 rel_ev = 1.96E-05
abs_dens = 2.32E-03 rel_dens = 2.91E-04
Matrix vector products: 99
Converged eigenvectors: 1
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050919 2.000000 (9.7E-06)
2 -- -0.542814 2.000000 (7.4E-05)
3 -- -0.542805 2.000000 (2.6E-05)
4 -- -0.542801 2.000000 (7.3E-05)
Elapsed time for SCF step: 5.61
**********************************************************************
*********************** SCF CYCLE ITER # 44 ************************
etot = -2.13909745E+01 abs_ev = 1.45E-04 rel_ev = 2.70E-05
abs_dens = 2.38E-03 rel_dens = 2.97E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050939 2.000000 (1.8E-05)
2 -- -0.542827 2.000000 (8.6E-05)
3 -- -0.542824 2.000000 (1.3E-04)
4 -- -0.542821 2.000000 (1.4E-04)
Elapsed time for SCF step: 5.65
**********************************************************************
*********************** SCF CYCLE ITER # 45 ************************
etot = -2.13912124E+01 abs_ev = 5.33E-05 rel_ev = 9.94E-06
abs_dens = 2.37E-03 rel_dens = 2.96E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050934 2.000000 (1.6E-05)
2 -- -0.542843 2.000000 (1.3E-04)
3 -- -0.542810 2.000000 (1.1E-04)
4 -- -0.542798 2.000000 (7.0E-05)
Elapsed time for SCF step: 5.63
**********************************************************************
*********************** SCF CYCLE ITER # 46 ************************
etot = -2.13908195E+01 abs_ev = 6.41E-05 rel_ev = 1.20E-05
abs_dens = 2.58E-03 rel_dens = 3.23E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050941 2.000000 (1.9E-05)
2 -- -0.542847 2.000000 (1.5E-04)
3 -- -0.542820 2.000000 (1.1E-04)
4 -- -0.542809 2.000000 (1.4E-04)
Elapsed time for SCF step: 5.68
**********************************************************************
*********************** SCF CYCLE ITER # 47 ************************
etot = -2.13908710E+01 abs_ev = 1.10E-05 rel_ev = 2.06E-06
abs_dens = 2.72E-03 rel_dens = 3.40E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050941 2.000000 (1.9E-05)
2 -- -0.542849 2.000000 (1.5E-04)
3 -- -0.542822 2.000000 (1.1E-04)
4 -- -0.542800 2.000000 (1.3E-04)
Elapsed time for SCF step: 5.62
**********************************************************************
*********************** SCF CYCLE ITER # 48 ************************
etot = -2.13906211E+01 abs_ev = 3.09E-04 rel_ev = 5.77E-05
abs_dens = 2.18E-03 rel_dens = 2.73E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050895 2.000000 (2.0E-05)
2 -- -0.542817 2.000000 (1.5E-04)
3 -- -0.542785 2.000000 (1.2E-04)
4 -- -0.542760 2.000000 (1.3E-04)
Elapsed time for SCF step: 5.64
**********************************************************************
*********************** SCF CYCLE ITER # 49 ************************
etot = -2.13909410E+01 abs_ev = 2.56E-04 rel_ev = 4.78E-05
abs_dens = 2.63E-03 rel_dens = 3.29E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050932 2.000000 (1.9E-05)
2 -- -0.542845 2.000000 (1.2E-04)
3 -- -0.542807 2.000000 (1.3E-04)
4 -- -0.542801 2.000000 (1.1E-04)
Elapsed time for SCF step: 5.68
**********************************************************************
*********************** SCF CYCLE ITER # 50 ************************
etot = -2.13912929E+01 abs_ev = 3.92E-05 rel_ev = 7.31E-06
abs_dens = 2.34E-03 rel_dens = 2.93E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050927 2.000000 (1.4E-05)
2 -- -0.542823 2.000000 (7.4E-05)
3 -- -0.542813 2.000000 (1.1E-04)
4 -- -0.542803 2.000000 (8.6E-05)
Elapsed time for SCF step: 5.60
**********************************************************************
*********************** SCF CYCLE ITER # 51 ************************
etot = -2.13916995E+01 abs_ev = 4.18E-05 rel_ev = 7.81E-06
abs_dens = 2.08E-03 rel_dens = 2.60E-04
Matrix vector products: 94
Converged eigenvectors: 1
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050922 2.000000 (8.4E-06)
2 -- -0.542816 2.000000 (1.1E-05)
3 -- -0.542806 2.000000 (2.2E-05)
4 -- -0.542800 2.000000 (2.1E-05)
Elapsed time for SCF step: 5.31
**********************************************************************
*********************** SCF CYCLE ITER # 52 ************************
etot = -2.13915735E+01 abs_ev = 1.73E-05 rel_ev = 3.22E-06
abs_dens = 1.95E-03 rel_dens = 2.44E-04
Matrix vector products: 98
Converged eigenvectors: 1
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050920 2.000000 (8.4E-06)
2 -- -0.542808 2.000000 (4.7E-05)
3 -- -0.542807 2.000000 (4.6E-05)
4 -- -0.542801 2.000000 (2.7E-05)
Elapsed time for SCF step: 5.59
**********************************************************************
*********************** SCF CYCLE ITER # 53 ************************
etot = -2.13907171E+01 abs_ev = 1.19E-04 rel_ev = 2.23E-05
abs_dens = 2.94E-03 rel_dens = 3.67E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050932 2.000000 (2.1E-05)
2 -- -0.542828 2.000000 (1.5E-04)
3 -- -0.542819 2.000000 (1.3E-04)
4 -- -0.542816 2.000000 (1.3E-04)
Elapsed time for SCF step: 5.65
**********************************************************************
*********************** SCF CYCLE ITER # 54 ************************
etot = -2.13908103E+01 abs_ev = 1.54E-05 rel_ev = 2.87E-06
abs_dens = 1.97E-03 rel_dens = 2.47E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050932 2.000000 (2.0E-05)
2 -- -0.542828 2.000000 (1.3E-04)
3 -- -0.542819 2.000000 (1.2E-04)
4 -- -0.542809 2.000000 (1.4E-04)
Elapsed time for SCF step: 5.64
**********************************************************************
*********************** SCF CYCLE ITER # 55 ************************
etot = -2.13905390E+01 abs_ev = 5.09E-04 rel_ev = 9.50E-05
abs_dens = 2.51E-03 rel_dens = 3.14E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050860 2.000000 (2.1E-05)
2 -- -0.542795 2.000000 (1.4E-04)
3 -- -0.542746 2.000000 (9.3E-05)
4 -- -0.542732 2.000000 (1.2E-04)
Elapsed time for SCF step: 5.68
**********************************************************************
*********************** SCF CYCLE ITER # 56 ************************
etot = -2.13915007E+01 abs_ev = 7.40E-05 rel_ev = 1.38E-05
abs_dens = 2.20E-03 rel_dens = 2.75E-04
Matrix vector products: 96
Converged eigenvectors: 1
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050876 2.000000 (9.0E-06)
2 -- -0.542790 2.000000 (4.9E-05)
3 -- -0.542762 2.000000 (3.7E-05)
4 -- -0.542743 2.000000 (2.1E-05)
Elapsed time for SCF step: 5.43
**********************************************************************
*********************** SCF CYCLE ITER # 57 ************************
etot = -2.13910606E+01 abs_ev = 3.68E-04 rel_ev = 6.87E-05
abs_dens = 2.38E-03 rel_dens = 2.97E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050923 2.000000 (1.7E-05)
2 -- -0.542819 2.000000 (1.2E-04)
3 -- -0.542808 2.000000 (1.1E-04)
4 -- -0.542805 2.000000 (9.4E-05)
Elapsed time for SCF step: 5.63
**********************************************************************
*********************** SCF CYCLE ITER # 58 ************************
etot = -2.13912195E+01 abs_ev = 1.12E-05 rel_ev = 2.08E-06
abs_dens = 2.70E-03 rel_dens = 3.38E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050923 2.000000 (1.6E-05)
2 -- -0.542822 2.000000 (5.5E-05)
3 -- -0.542809 2.000000 (1.2E-04)
4 -- -0.542794 2.000000 (1.2E-04)
Elapsed time for SCF step: 5.68
**********************************************************************
*********************** SCF CYCLE ITER # 59 ************************
etot = -2.13913479E+01 abs_ev = 3.84E-05 rel_ev = 7.17E-06
abs_dens = 2.61E-03 rel_dens = 3.27E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050916 2.000000 (1.3E-05)
2 -- -0.542814 2.000000 (9.5E-05)
3 -- -0.542803 2.000000 (6.2E-05)
4 -- -0.542797 2.000000 (9.3E-05)
Elapsed time for SCF step: 5.62
**********************************************************************
*********************** SCF CYCLE ITER # 60 ************************
etot = -2.13911607E+01 abs_ev = 1.38E-04 rel_ev = 2.57E-05
abs_dens = 2.57E-03 rel_dens = 3.22E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050936 2.000000 (1.6E-05)
2 -- -0.542825 2.000000 (9.0E-05)
3 -- -0.542820 2.000000 (1.0E-04)
4 -- -0.542818 2.000000 (1.2E-04)
Elapsed time for SCF step: 5.62
**********************************************************************
*********************** SCF CYCLE ITER # 61 ************************
etot = -2.13911284E+01 abs_ev = 3.60E-05 rel_ev = 6.72E-06
abs_dens = 2.51E-03 rel_dens = 3.14E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050931 2.000000 (1.6E-05)
2 -- -0.542836 2.000000 (1.2E-04)
3 -- -0.542814 2.000000 (1.2E-04)
4 -- -0.542800 2.000000 (8.6E-05)
Elapsed time for SCF step: 5.62
**********************************************************************
*********************** SCF CYCLE ITER # 62 ************************
etot = -2.13912341E+01 abs_ev = 7.47E-05 rel_ev = 1.39E-05
abs_dens = 2.35E-03 rel_dens = 2.94E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050920 2.000000 (1.5E-05)
2 -- -0.542837 2.000000 (1.3E-04)
3 -- -0.542802 2.000000 (6.7E-05)
4 -- -0.542784 2.000000 (1.0E-04)
Elapsed time for SCF step: 5.60
**********************************************************************
*********************** SCF CYCLE ITER # 63 ************************
etot = -2.13908939E+01 abs_ev = 9.42E-05 rel_ev = 1.76E-05
abs_dens = 2.21E-03 rel_dens = 2.76E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050933 2.000000 (1.8E-05)
2 -- -0.542840 2.000000 (1.5E-04)
3 -- -0.542813 2.000000 (1.0E-04)
4 -- -0.542804 2.000000 (1.2E-04)
Elapsed time for SCF step: 5.61
**********************************************************************
*********************** SCF CYCLE ITER # 64 ************************
etot = -2.13909596E+01 abs_ev = 2.85E-05 rel_ev = 5.31E-06
abs_dens = 2.56E-03 rel_dens = 3.20E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050930 2.000000 (1.8E-05)
2 -- -0.542843 2.000000 (1.3E-04)
3 -- -0.542808 2.000000 (1.0E-04)
4 -- -0.542795 2.000000 (1.2E-04)
Elapsed time for SCF step: 5.66
**********************************************************************
*********************** SCF CYCLE ITER # 65 ************************
etot = -2.13914458E+01 abs_ev = 9.96E-05 rel_ev = 1.86E-05
abs_dens = 2.57E-03 rel_dens = 3.21E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050916 2.000000 (1.2E-05)
2 -- -0.542814 2.000000 (9.0E-05)
3 -- -0.542800 2.000000 (8.9E-05)
4 -- -0.542796 2.000000 (3.3E-05)
Elapsed time for SCF step: 5.56
**********************************************************************
*********************** SCF CYCLE ITER # 66 ************************
etot = -2.13912821E+01 abs_ev = 3.32E-05 rel_ev = 6.20E-06
abs_dens = 2.47E-03 rel_dens = 3.09E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050921 2.000000 (1.4E-05)
2 -- -0.542836 2.000000 (1.1E-04)
3 -- -0.542800 2.000000 (1.1E-04)
4 -- -0.542786 2.000000 (7.1E-05)
Elapsed time for SCF step: 5.55
**********************************************************************
*********************** SCF CYCLE ITER # 67 ************************
etot = -2.13907722E+01 abs_ev = 2.03E-04 rel_ev = 3.79E-05
abs_dens = 2.72E-03 rel_dens = 3.40E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050891 2.000000 (1.8E-05)
2 -- -0.542818 2.000000 (1.4E-04)
3 -- -0.542782 2.000000 (1.0E-04)
4 -- -0.542751 2.000000 (1.2E-04)
Elapsed time for SCF step: 5.66
**********************************************************************
*********************** SCF CYCLE ITER # 68 ************************
etot = -2.13910748E+01 abs_ev = 2.13E-04 rel_ev = 3.98E-05
abs_dens = 2.04E-03 rel_dens = 2.54E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050921 2.000000 (1.7E-05)
2 -- -0.542825 2.000000 (1.2E-04)
3 -- -0.542804 2.000000 (1.2E-04)
4 -- -0.542798 2.000000 (7.9E-05)
Elapsed time for SCF step: 5.66
**********************************************************************
*********************** SCF CYCLE ITER # 69 ************************
etot = -2.13915035E+01 abs_ev = 2.29E-06 rel_ev = 4.27E-07
abs_dens = 1.58E-03 rel_dens = 1.97E-04
Matrix vector products: 99
Converged eigenvectors: 1
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050922 2.000000 (9.0E-06)
2 -- -0.542819 2.000000 (6.1E-05)
3 -- -0.542807 2.000000 (5.9E-05)
4 -- -0.542801 2.000000 (5.7E-05)
Elapsed time for SCF step: 5.54
**********************************************************************
*********************** SCF CYCLE ITER # 70 ************************
etot = -2.13908472E+01 abs_ev = 8.51E-05 rel_ev = 1.59E-05
abs_dens = 2.55E-03 rel_dens = 3.18E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050931 2.000000 (1.8E-05)
2 -- -0.542831 2.000000 (1.2E-04)
3 -- -0.542816 2.000000 (1.4E-04)
4 -- -0.542813 2.000000 (1.1E-04)
Elapsed time for SCF step: 5.66
**********************************************************************
*********************** SCF CYCLE ITER # 71 ************************
etot = -2.13911088E+01 abs_ev = 6.20E-05 rel_ev = 1.16E-05
abs_dens = 2.59E-03 rel_dens = 3.24E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050927 2.000000 (1.6E-05)
2 -- -0.542841 2.000000 (1.2E-04)
3 -- -0.542804 2.000000 (8.8E-05)
4 -- -0.542788 2.000000 (1.1E-04)
Elapsed time for SCF step: 5.62
**********************************************************************
*********************** SCF CYCLE ITER # 72 ************************
etot = -2.13912930E+01 abs_ev = 1.32E-05 rel_ev = 2.45E-06
abs_dens = 2.34E-03 rel_dens = 2.92E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050924 2.000000 (1.4E-05)
2 -- -0.542823 2.000000 (1.1E-04)
3 -- -0.542807 2.000000 (1.1E-04)
4 -- -0.542800 2.000000 (3.6E-05)
Elapsed time for SCF step: 5.65
**********************************************************************
*********************** SCF CYCLE ITER # 73 ************************
etot = -2.13912801E+01 abs_ev = 3.11E-06 rel_ev = 5.80E-07
abs_dens = 2.32E-03 rel_dens = 2.90E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050924 2.000000 (1.4E-05)
2 -- -0.542835 2.000000 (1.1E-04)
3 -- -0.542804 2.000000 (1.0E-04)
4 -- -0.542793 2.000000 (5.1E-05)
Elapsed time for SCF step: 5.63
**********************************************************************
*********************** SCF CYCLE ITER # 74 ************************
etot = -2.13910032E+01 abs_ev = 2.41E-05 rel_ev = 4.49E-06
abs_dens = 2.16E-03 rel_dens = 2.70E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050926 2.000000 (1.7E-05)
2 -- -0.542822 2.000000 (1.3E-04)
3 -- -0.542813 2.000000 (9.5E-05)
4 -- -0.542806 2.000000 (1.1E-04)
Elapsed time for SCF step: 5.62
**********************************************************************
*********************** SCF CYCLE ITER # 75 ************************
etot = -2.13915292E+01 abs_ev = 1.33E-04 rel_ev = 2.47E-05
abs_dens = 2.15E-03 rel_dens = 2.69E-04
Matrix vector products: 99
Converged eigenvectors: 1
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050909 2.000000 (9.4E-06)
2 -- -0.542804 2.000000 (5.5E-05)
3 -- -0.542796 2.000000 (6.0E-05)
4 -- -0.542793 2.000000 (6.9E-05)
Elapsed time for SCF step: 5.59
**********************************************************************
*********************** SCF CYCLE ITER # 76 ************************
etot = -2.13910678E+01 abs_ev = 4.86E-05 rel_ev = 9.07E-06
abs_dens = 1.72E-03 rel_dens = 2.14E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050913 2.000000 (1.6E-05)
2 -- -0.542811 2.000000 (1.1E-04)
3 -- -0.542802 2.000000 (7.9E-05)
4 -- -0.542799 2.000000 (1.2E-04)
Elapsed time for SCF step: 5.65
**********************************************************************
*********************** SCF CYCLE ITER # 77 ************************
etot = -2.13911021E+01 abs_ev = 4.52E-05 rel_ev = 8.43E-06
abs_dens = 1.96E-03 rel_dens = 2.45E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050921 2.000000 (1.6E-05)
2 -- -0.542822 2.000000 (6.4E-05)
3 -- -0.542811 2.000000 (1.2E-04)
4 -- -0.542794 2.000000 (1.2E-04)
Elapsed time for SCF step: 5.60
**********************************************************************
*********************** SCF CYCLE ITER # 78 ************************
etot = -2.13916523E+01 abs_ev = 4.48E-05 rel_ev = 8.36E-06
abs_dens = 1.83E-03 rel_dens = 2.29E-04
Matrix vector products: 98
Converged eigenvectors: 1
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050918 2.000000 (8.0E-06)
2 -- -0.542807 2.000000 (4.5E-05)
3 -- -0.542802 2.000000 (1.9E-05)
4 -- -0.542798 2.000000 (4.6E-05)
Elapsed time for SCF step: 5.55
**********************************************************************
*********************** SCF CYCLE ITER # 79 ************************
etot = -2.13915990E+01 abs_ev = 3.03E-06 rel_ev = 5.66E-07
abs_dens = 1.98E-03 rel_dens = 2.47E-04
Matrix vector products: 98
Converged eigenvectors: 1
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050916 2.000000 (9.0E-06)
2 -- -0.542806 2.000000 (5.5E-05)
3 -- -0.542802 2.000000 (4.1E-05)
4 -- -0.542800 2.000000 (4.4E-05)
Elapsed time for SCF step: 5.55
**********************************************************************
*********************** SCF CYCLE ITER # 80 ************************
etot = -2.13909154E+01 abs_ev = 1.08E-04 rel_ev = 2.01E-05
abs_dens = 2.55E-03 rel_dens = 3.19E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050929 2.000000 (1.8E-05)
2 -- -0.542843 2.000000 (1.3E-04)
3 -- -0.542809 2.000000 (1.4E-04)
4 -- -0.542797 2.000000 (1.1E-04)
Elapsed time for SCF step: 5.62
**********************************************************************
*********************** SCF CYCLE ITER # 81 ************************
etot = -2.13909096E+01 abs_ev = 5.10E-05 rel_ev = 9.52E-06
abs_dens = 2.90E-03 rel_dens = 3.63E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050921 2.000000 (1.8E-05)
2 -- -0.542817 2.000000 (1.4E-04)
3 -- -0.542810 2.000000 (9.7E-05)
4 -- -0.542805 2.000000 (1.3E-04)
Elapsed time for SCF step: 5.60
**********************************************************************
*********************** SCF CYCLE ITER # 82 ************************
etot = -2.13914178E+01 abs_ev = 7.14E-05 rel_ev = 1.33E-05
abs_dens = 2.66E-03 rel_dens = 3.33E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050912 2.000000 (1.2E-05)
2 -- -0.542813 2.000000 (8.9E-05)
3 -- -0.542798 2.000000 (4.6E-05)
4 -- -0.542793 2.000000 (9.1E-05)
Elapsed time for SCF step: 5.67
**********************************************************************
*********************** SCF CYCLE ITER # 83 ************************
etot = -2.13907955E+01 abs_ev = 1.21E-04 rel_ev = 2.26E-05
abs_dens = 2.65E-03 rel_dens = 3.31E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050928 2.000000 (1.9E-05)
2 -- -0.542819 2.000000 (1.3E-04)
3 -- -0.542816 2.000000 (1.2E-04)
4 -- -0.542814 2.000000 (1.4E-04)
Elapsed time for SCF step: 5.65
**********************************************************************
*********************** SCF CYCLE ITER # 84 ************************
etot = -2.13907160E+01 abs_ev = 5.74E-06 rel_ev = 1.07E-06
abs_dens = 2.50E-03 rel_dens = 3.13E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050929 2.000000 (1.9E-05)
2 -- -0.542833 2.000000 (1.4E-04)
3 -- -0.542813 2.000000 (1.3E-04)
4 -- -0.542805 2.000000 (1.4E-04)
Elapsed time for SCF step: 5.63
**********************************************************************
*********************** SCF CYCLE ITER # 85 ************************
etot = -2.13913707E+01 abs_ev = 2.86E-04 rel_ev = 5.34E-05
abs_dens = 2.14E-03 rel_dens = 2.67E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050891 2.000000 (1.1E-05)
2 -- -0.542788 2.000000 (7.8E-05)
3 -- -0.542786 2.000000 (3.0E-05)
4 -- -0.542772 2.000000 (7.8E-05)
Elapsed time for SCF step: 5.65
**********************************************************************
*********************** SCF CYCLE ITER # 86 ************************
etot = -2.13913105E+01 abs_ev = 1.74E-04 rel_ev = 3.24E-05
abs_dens = 2.42E-03 rel_dens = 3.03E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050914 2.000000 (1.4E-05)
2 -- -0.542819 2.000000 (9.6E-05)
3 -- -0.542797 2.000000 (9.3E-05)
4 -- -0.542794 2.000000 (7.6E-05)
Elapsed time for SCF step: 5.65
**********************************************************************
*********************** SCF CYCLE ITER # 87 ************************
etot = -2.13914147E+01 abs_ev = 1.64E-05 rel_ev = 3.06E-06
abs_dens = 2.31E-03 rel_dens = 2.89E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050917 2.000000 (1.1E-05)
2 -- -0.542817 2.000000 (6.1E-05)
3 -- -0.542800 2.000000 (7.9E-05)
4 -- -0.542798 2.000000 (8.2E-05)
Elapsed time for SCF step: 5.65
**********************************************************************
*********************** SCF CYCLE ITER # 88 ************************
etot = -2.13910924E+01 abs_ev = 1.05E-04 rel_ev = 1.96E-05
abs_dens = 2.36E-03 rel_dens = 2.95E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050933 2.000000 (1.6E-05)
2 -- -0.542845 2.000000 (1.2E-04)
3 -- -0.542809 2.000000 (8.0E-05)
4 -- -0.542798 2.000000 (1.2E-04)
Elapsed time for SCF step: 5.57
**********************************************************************
*********************** SCF CYCLE ITER # 89 ************************
etot = -2.13913478E+01 abs_ev = 7.38E-05 rel_ev = 1.38E-05
abs_dens = 2.16E-03 rel_dens = 2.70E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050922 2.000000 (1.3E-05)
2 -- -0.542821 2.000000 (1.0E-04)
3 -- -0.542805 2.000000 (9.9E-05)
4 -- -0.542801 2.000000 (3.1E-05)
Elapsed time for SCF step: 5.63
**********************************************************************
*********************** SCF CYCLE ITER # 90 ************************
etot = -2.13911669E+01 abs_ev = 1.83E-05 rel_ev = 3.41E-06
abs_dens = 2.13E-03 rel_dens = 2.66E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050925 2.000000 (1.6E-05)
2 -- -0.542838 2.000000 (1.2E-04)
3 -- -0.542804 2.000000 (1.2E-04)
4 -- -0.542791 2.000000 (6.4E-05)
Elapsed time for SCF step: 5.66
**********************************************************************
*********************** SCF CYCLE ITER # 91 ************************
etot = -2.13908948E+01 abs_ev = 5.08E-05 rel_ev = 9.48E-06
abs_dens = 2.66E-03 rel_dens = 3.33E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050930 2.000000 (1.8E-05)
2 -- -0.542832 2.000000 (1.4E-04)
3 -- -0.542814 2.000000 (1.1E-04)
4 -- -0.542806 2.000000 (1.2E-04)
Elapsed time for SCF step: 5.60
**********************************************************************
*********************** SCF CYCLE ITER # 92 ************************
etot = -2.13912149E+01 abs_ev = 1.20E-04 rel_ev = 2.24E-05
abs_dens = 2.53E-03 rel_dens = 3.17E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050915 2.000000 (1.5E-05)
2 -- -0.542839 2.000000 (1.2E-04)
3 -- -0.542798 2.000000 (5.4E-05)
4 -- -0.542771 2.000000 (1.1E-04)
Elapsed time for SCF step: 5.69
**********************************************************************
*********************** SCF CYCLE ITER # 93 ************************
etot = -2.13912843E+01 abs_ev = 1.23E-05 rel_ev = 2.29E-06
abs_dens = 2.41E-03 rel_dens = 3.01E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050916 2.000000 (1.4E-05)
2 -- -0.542816 2.000000 (1.0E-04)
3 -- -0.542802 2.000000 (1.0E-04)
4 -- -0.542795 2.000000 (4.0E-05)
Elapsed time for SCF step: 5.63
**********************************************************************
*********************** SCF CYCLE ITER # 94 ************************
etot = -2.13911301E+01 abs_ev = 4.53E-05 rel_ev = 8.45E-06
abs_dens = 2.39E-03 rel_dens = 2.98E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050922 2.000000 (1.6E-05)
2 -- -0.542833 2.000000 (1.2E-04)
3 -- -0.542803 2.000000 (1.2E-04)
4 -- -0.542793 2.000000 (6.3E-05)
Elapsed time for SCF step: 5.67
**********************************************************************
*********************** SCF CYCLE ITER # 95 ************************
etot = -2.13910669E+01 abs_ev = 1.68E-04 rel_ev = 3.13E-05
abs_dens = 2.39E-03 rel_dens = 2.99E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050899 2.000000 (1.6E-05)
2 -- -0.542796 2.000000 (1.2E-04)
3 -- -0.542791 2.000000 (9.9E-05)
4 -- -0.542781 2.000000 (8.5E-05)
Elapsed time for SCF step: 5.61
**********************************************************************
*********************** SCF CYCLE ITER # 96 ************************
etot = -2.13910145E+01 abs_ev = 2.02E-04 rel_ev = 3.76E-05
abs_dens = 2.20E-03 rel_dens = 2.75E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050926 2.000000 (1.8E-05)
2 -- -0.542831 2.000000 (1.3E-04)
3 -- -0.542811 2.000000 (1.3E-04)
4 -- -0.542800 2.000000 (7.9E-05)
Elapsed time for SCF step: 5.66
**********************************************************************
*********************** SCF CYCLE ITER # 97 ************************
etot = -2.13908293E+01 abs_ev = 5.59E-05 rel_ev = 1.04E-05
abs_dens = 2.36E-03 rel_dens = 2.94E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050934 2.000000 (1.9E-05)
2 -- -0.542824 2.000000 (1.4E-04)
3 -- -0.542821 2.000000 (1.1E-04)
4 -- -0.542817 2.000000 (1.3E-04)
Elapsed time for SCF step: 5.67
**********************************************************************
*********************** SCF CYCLE ITER # 98 ************************
etot = -2.13911580E+01 abs_ev = 7.53E-05 rel_ev = 1.41E-05
abs_dens = 2.56E-03 rel_dens = 3.21E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050925 2.000000 (1.6E-05)
2 -- -0.542816 2.000000 (9.7E-05)
3 -- -0.542814 2.000000 (1.1E-04)
4 -- -0.542804 2.000000 (1.1E-04)
Elapsed time for SCF step: 5.66
**********************************************************************
*********************** SCF CYCLE ITER # 99 ************************
etot = -2.13911024E+01 abs_ev = 2.18E-06 rel_ev = 4.07E-07
abs_dens = 2.32E-03 rel_dens = 2.90E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050924 2.000000 (1.6E-05)
2 -- -0.542820 2.000000 (1.1E-04)
3 -- -0.542811 2.000000 (8.4E-05)
4 -- -0.542805 2.000000 (1.2E-04)
Elapsed time for SCF step: 5.59
**********************************************************************
*********************** SCF CYCLE ITER # 100 ************************
etot = -2.13914212E+01 abs_ev = 8.53E-06 rel_ev = 1.59E-06
abs_dens = 2.03E-03 rel_dens = 2.54E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050925 2.000000 (1.2E-05)
2 -- -0.542834 2.000000 (1.0E-04)
3 -- -0.542802 2.000000 (9.3E-05)
4 -- -0.542794 2.000000 (2.9E-05)
Elapsed time for SCF step: 5.69
**********************************************************************
*********************** SCF CYCLE ITER # 101 ************************
etot = -2.13910969E+01 abs_ev = 2.20E-05 rel_ev = 4.11E-06
abs_dens = 1.98E-03 rel_dens = 2.47E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050919 2.000000 (1.6E-05)
2 -- -0.542818 2.000000 (1.2E-04)
3 -- -0.542808 2.000000 (8.7E-05)
4 -- -0.542799 2.000000 (1.0E-04)
Elapsed time for SCF step: 5.60
**********************************************************************
*********************** SCF CYCLE ITER # 102 ************************
etot = -2.13913245E+01 abs_ev = 2.24E-05 rel_ev = 4.17E-06
abs_dens = 2.23E-03 rel_dens = 2.78E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050917 2.000000 (1.3E-05)
2 -- -0.542819 2.000000 (9.1E-05)
3 -- -0.542801 2.000000 (7.2E-05)
4 -- -0.542796 2.000000 (1.0E-04)
Elapsed time for SCF step: 5.61
**********************************************************************
*********************** SCF CYCLE ITER # 103 ************************
etot = -2.13909214E+01 abs_ev = 3.02E-05 rel_ev = 5.64E-06
abs_dens = 2.29E-03 rel_dens = 2.86E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050919 2.000000 (1.7E-05)
2 -- -0.542815 2.000000 (1.3E-04)
3 -- -0.542808 2.000000 (8.9E-05)
4 -- -0.542806 2.000000 (1.3E-04)
Elapsed time for SCF step: 5.59
**********************************************************************
*********************** SCF CYCLE ITER # 104 ************************
etot = -2.13909065E+01 abs_ev = 3.71E-05 rel_ev = 6.93E-06
abs_dens = 2.62E-03 rel_dens = 3.28E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050916 2.000000 (1.8E-05)
2 -- -0.542835 2.000000 (1.2E-04)
3 -- -0.542799 2.000000 (1.0E-04)
4 -- -0.542780 2.000000 (1.3E-04)
Elapsed time for SCF step: 5.63
**********************************************************************
*********************** SCF CYCLE ITER # 105 ************************
etot = -2.13909305E+01 abs_ev = 1.35E-04 rel_ev = 2.51E-05
abs_dens = 2.59E-03 rel_dens = 3.23E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050899 2.000000 (1.7E-05)
2 -- -0.542816 2.000000 (1.3E-04)
3 -- -0.542784 2.000000 (1.2E-04)
4 -- -0.542763 2.000000 (7.9E-05)
Elapsed time for SCF step: 5.64
**********************************************************************
*********************** SCF CYCLE ITER # 106 ************************
etot = -2.13909473E+01 abs_ev = 2.18E-04 rel_ev = 4.08E-05
abs_dens = 2.46E-03 rel_dens = 3.08E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050928 2.000000 (1.9E-05)
2 -- -0.542828 2.000000 (1.4E-04)
3 -- -0.542808 2.000000 (1.3E-04)
4 -- -0.542807 2.000000 (9.8E-05)
Elapsed time for SCF step: 5.67
**********************************************************************
*********************** SCF CYCLE ITER # 107 ************************
etot = -2.13907164E+01 abs_ev = 3.56E-04 rel_ev = 6.63E-05
abs_dens = 2.57E-03 rel_dens = 3.22E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050876 2.000000 (1.9E-05)
2 -- -0.542816 2.000000 (1.3E-04)
3 -- -0.542756 2.000000 (1.3E-04)
4 -- -0.542746 2.000000 (6.4E-05)
Elapsed time for SCF step: 5.58
**********************************************************************
*********************** SCF CYCLE ITER # 108 ************************
etot = -2.13910989E+01 abs_ev = 3.17E-04 rel_ev = 5.92E-05
abs_dens = 2.25E-03 rel_dens = 2.81E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050924 2.000000 (1.7E-05)
2 -- -0.542843 2.000000 (8.2E-05)
3 -- -0.542797 2.000000 (1.2E-04)
4 -- -0.542788 2.000000 (1.1E-04)
Elapsed time for SCF step: 5.65
**********************************************************************
*********************** SCF CYCLE ITER # 109 ************************
etot = -2.13912085E+01 abs_ev = 3.53E-05 rel_ev = 6.59E-06
abs_dens = 1.95E-03 rel_dens = 2.43E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050928 2.000000 (1.6E-05)
2 -- -0.542821 2.000000 (1.0E-04)
3 -- -0.542813 2.000000 (1.0E-04)
4 -- -0.542807 2.000000 (9.0E-05)
Elapsed time for SCF step: 5.66
**********************************************************************
*********************** SCF CYCLE ITER # 110 ************************
etot = -2.13912014E+01 abs_ev = 5.50E-05 rel_ev = 1.03E-05
abs_dens = 2.13E-03 rel_dens = 2.66E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050938 2.000000 (1.6E-05)
2 -- -0.542849 2.000000 (1.3E-04)
3 -- -0.542816 2.000000 (9.1E-05)
4 -- -0.542795 2.000000 (9.7E-05)
Elapsed time for SCF step: 5.61
**********************************************************************
*********************** SCF CYCLE ITER # 111 ************************
etot = -2.13908834E+01 abs_ev = 3.74E-05 rel_ev = 6.98E-06
abs_dens = 2.23E-03 rel_dens = 2.79E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050940 2.000000 (1.9E-05)
2 -- -0.542834 2.000000 (1.2E-04)
3 -- -0.542823 2.000000 (1.2E-04)
4 -- -0.542818 2.000000 (1.3E-04)
Elapsed time for SCF step: 5.69
**********************************************************************
*********************** SCF CYCLE ITER # 112 ************************
etot = -2.13908773E+01 abs_ev = 1.04E-04 rel_ev = 1.94E-05
abs_dens = 1.90E-03 rel_dens = 2.38E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050923 2.000000 (1.8E-05)
2 -- -0.542821 2.000000 (1.2E-04)
3 -- -0.542813 2.000000 (1.1E-04)
4 -- -0.542807 2.000000 (1.3E-04)
Elapsed time for SCF step: 5.65
**********************************************************************
*********************** SCF CYCLE ITER # 113 ************************
etot = -2.13908532E+01 abs_ev = 5.49E-05 rel_ev = 1.02E-05
abs_dens = 2.86E-03 rel_dens = 3.57E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050933 2.000000 (1.9E-05)
2 -- -0.542823 2.000000 (1.3E-04)
3 -- -0.542820 2.000000 (1.2E-04)
4 -- -0.542816 2.000000 (1.4E-04)
Elapsed time for SCF step: 5.62
**********************************************************************
*********************** SCF CYCLE ITER # 114 ************************
etot = -2.13914962E+01 abs_ev = 1.02E-04 rel_ev = 1.91E-05
abs_dens = 2.58E-03 rel_dens = 3.22E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050922 2.000000 (1.1E-05)
2 -- -0.542818 2.000000 (8.5E-05)
3 -- -0.542805 2.000000 (5.1E-05)
4 -- -0.542796 2.000000 (8.2E-05)
Elapsed time for SCF step: 5.62
**********************************************************************
*********************** SCF CYCLE ITER # 115 ************************
etot = -2.13912484E+01 abs_ev = 3.48E-05 rel_ev = 6.49E-06
abs_dens = 2.77E-03 rel_dens = 3.46E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050925 2.000000 (1.5E-05)
2 -- -0.542840 2.000000 (1.2E-04)
3 -- -0.542805 2.000000 (4.1E-05)
4 -- -0.542788 2.000000 (1.1E-04)
Elapsed time for SCF step: 5.67
**********************************************************************
*********************** SCF CYCLE ITER # 116 ************************
etot = -2.13915055E+01 abs_ev = 9.85E-05 rel_ev = 1.84E-05
abs_dens = 2.57E-03 rel_dens = 3.21E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050912 2.000000 (1.1E-05)
2 -- -0.542810 2.000000 (7.3E-05)
3 -- -0.542798 2.000000 (6.3E-05)
4 -- -0.542789 2.000000 (4.5E-05)
Elapsed time for SCF step: 5.64
**********************************************************************
*********************** SCF CYCLE ITER # 117 ************************
etot = -2.13911429E+01 abs_ev = 6.27E-05 rel_ev = 1.17E-05
abs_dens = 2.48E-03 rel_dens = 3.11E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050918 2.000000 (1.6E-05)
2 -- -0.542825 2.000000 (1.1E-04)
3 -- -0.542801 2.000000 (9.7E-05)
4 -- -0.542795 2.000000 (1.0E-04)
Elapsed time for SCF step: 5.64
**********************************************************************
*********************** SCF CYCLE ITER # 118 ************************
etot = -2.13910821E+01 abs_ev = 8.13E-06 rel_ev = 1.52E-06
abs_dens = 2.06E-03 rel_dens = 2.58E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050919 2.000000 (1.6E-05)
2 -- -0.542822 2.000000 (7.3E-05)
3 -- -0.542808 2.000000 (1.2E-04)
4 -- -0.542796 2.000000 (1.2E-04)
Elapsed time for SCF step: 5.64
**********************************************************************
*********************** SCF CYCLE ITER # 119 ************************
etot = -2.13915060E+01 abs_ev = 7.27E-05 rel_ev = 1.36E-05
abs_dens = 1.66E-03 rel_dens = 2.08E-04
Matrix vector products: 99
Converged eigenvectors: 1
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050910 2.000000 (9.1E-06)
2 -- -0.542807 2.000000 (4.9E-05)
3 -- -0.542798 2.000000 (6.6E-05)
4 -- -0.542793 2.000000 (6.0E-05)
Elapsed time for SCF step: 5.59
**********************************************************************
*********************** SCF CYCLE ITER # 120 ************************
etot = -2.13907428E+01 abs_ev = 1.67E-04 rel_ev = 3.12E-05
abs_dens = 2.64E-03 rel_dens = 3.30E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050932 2.000000 (2.0E-05)
2 -- -0.542829 2.000000 (1.2E-04)
3 -- -0.542818 2.000000 (1.4E-04)
4 -- -0.542812 2.000000 (1.4E-04)
Elapsed time for SCF step: 5.70
**********************************************************************
*********************** SCF CYCLE ITER # 121 ************************
etot = -2.13911006E+01 abs_ev = 1.15E-04 rel_ev = 2.15E-05
abs_dens = 2.50E-03 rel_dens = 3.13E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050917 2.000000 (1.7E-05)
2 -- -0.542836 2.000000 (1.4E-04)
3 -- -0.542800 2.000000 (7.7E-05)
4 -- -0.542781 2.000000 (1.2E-04)
Elapsed time for SCF step: 5.68
**********************************************************************
*********************** SCF CYCLE ITER # 122 ************************
etot = -2.13908050E+01 abs_ev = 1.15E-04 rel_ev = 2.15E-05
abs_dens = 2.42E-03 rel_dens = 3.03E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050933 2.000000 (1.9E-05)
2 -- -0.542834 2.000000 (1.4E-04)
3 -- -0.542818 2.000000 (1.2E-04)
4 -- -0.542807 2.000000 (1.3E-04)
Elapsed time for SCF step: 5.64
**********************************************************************
*********************** SCF CYCLE ITER # 123 ************************
etot = -2.13909202E+01 abs_ev = 9.25E-05 rel_ev = 1.73E-05
abs_dens = 2.47E-03 rel_dens = 3.08E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050922 2.000000 (1.8E-05)
2 -- -0.542839 2.000000 (1.4E-04)
3 -- -0.542801 2.000000 (1.0E-04)
4 -- -0.542783 2.000000 (1.3E-04)
Elapsed time for SCF step: 5.66
**********************************************************************
*********************** SCF CYCLE ITER # 124 ************************
etot = -2.13908968E+01 abs_ev = 5.10E-05 rel_ev = 9.52E-06
abs_dens = 2.41E-03 rel_dens = 3.02E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050927 2.000000 (1.9E-05)
2 -- -0.542822 2.000000 (1.3E-04)
3 -- -0.542814 2.000000 (1.3E-04)
4 -- -0.542808 2.000000 (1.1E-04)
Elapsed time for SCF step: 5.67
**********************************************************************
*********************** SCF CYCLE ITER # 125 ************************
etot = -2.13911243E+01 abs_ev = 2.86E-06 rel_ev = 5.35E-07
abs_dens = 2.46E-03 rel_dens = 3.08E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050928 2.000000 (1.7E-05)
2 -- -0.542816 2.000000 (1.1E-04)
3 -- -0.542815 2.000000 (1.0E-04)
4 -- -0.542809 2.000000 (1.2E-04)
Elapsed time for SCF step: 5.57
**********************************************************************
*********************** SCF CYCLE ITER # 126 ************************
etot = -2.13909103E+01 abs_ev = 4.00E-05 rel_ev = 7.47E-06
abs_dens = 1.90E-03 rel_dens = 2.38E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050919 2.000000 (1.8E-05)
2 -- -0.542817 2.000000 (1.2E-04)
3 -- -0.542809 2.000000 (1.3E-04)
4 -- -0.542804 2.000000 (1.2E-04)
Elapsed time for SCF step: 5.62
**********************************************************************
*********************** SCF CYCLE ITER # 127 ************************
etot = -2.13908001E+01 abs_ev = 4.74E-05 rel_ev = 8.84E-06
abs_dens = 2.40E-03 rel_dens = 3.00E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050926 2.000000 (1.8E-05)
2 -- -0.542819 2.000000 (1.2E-04)
3 -- -0.542817 2.000000 (1.3E-04)
4 -- -0.542811 2.000000 (1.3E-04)
Elapsed time for SCF step: 5.69
**********************************************************************
*********************** SCF CYCLE ITER # 128 ************************
etot = -2.13907124E+01 abs_ev = 1.20E-06 rel_ev = 2.24E-07
abs_dens = 2.75E-03 rel_dens = 3.43E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050926 2.000000 (2.0E-05)
2 -- -0.542823 2.000000 (1.4E-04)
3 -- -0.542815 2.000000 (1.3E-04)
4 -- -0.542810 2.000000 (1.4E-04)
Elapsed time for SCF step: 5.63
**********************************************************************
*********************** SCF CYCLE ITER # 129 ************************
etot = -2.13911360E+01 abs_ev = 1.11E-04 rel_ev = 2.07E-05
abs_dens = 2.69E-03 rel_dens = 3.36E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050914 2.000000 (1.6E-05)
2 -- -0.542830 2.000000 (1.2E-04)
3 -- -0.542796 2.000000 (7.2E-05)
4 -- -0.542778 2.000000 (1.2E-04)
Elapsed time for SCF step: 5.62
**********************************************************************
*********************** SCF CYCLE ITER # 130 ************************
etot = -2.13909872E+01 abs_ev = 2.55E-05 rel_ev = 4.77E-06
abs_dens = 2.42E-03 rel_dens = 3.03E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050911 2.000000 (1.6E-05)
2 -- -0.542826 2.000000 (1.3E-04)
3 -- -0.542787 2.000000 (1.3E-04)
4 -- -0.542781 2.000000 (8.2E-05)
Elapsed time for SCF step: 5.63
**********************************************************************
*********************** SCF CYCLE ITER # 131 ************************
etot = -2.13910249E+01 abs_ev = 1.32E-04 rel_ev = 2.47E-05
abs_dens = 2.21E-03 rel_dens = 2.77E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050929 2.000000 (1.8E-05)
2 -- -0.542819 2.000000 (1.1E-04)
3 -- -0.542814 2.000000 (1.0E-04)
4 -- -0.542809 2.000000 (1.3E-04)
Elapsed time for SCF step: 5.64
**********************************************************************
*********************** SCF CYCLE ITER # 132 ************************
etot = -2.13907772E+01 abs_ev = 1.39E-06 rel_ev = 2.59E-07
abs_dens = 2.38E-03 rel_dens = 2.97E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050927 2.000000 (2.0E-05)
2 -- -0.542823 2.000000 (1.4E-04)
3 -- -0.542816 2.000000 (1.2E-04)
4 -- -0.542805 2.000000 (1.3E-04)
Elapsed time for SCF step: 5.61
**********************************************************************
*********************** SCF CYCLE ITER # 133 ************************
etot = -2.13911860E+01 abs_ev = 2.92E-05 rel_ev = 5.45E-06
abs_dens = 2.03E-03 rel_dens = 2.53E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050924 2.000000 (1.6E-05)
2 -- -0.542816 2.000000 (1.1E-04)
3 -- -0.542810 2.000000 (1.2E-04)
4 -- -0.542807 2.000000 (8.0E-05)
Elapsed time for SCF step: 5.63
**********************************************************************
*********************** SCF CYCLE ITER # 134 ************************
etot = -2.13909914E+01 abs_ev = 4.12E-05 rel_ev = 7.69E-06
abs_dens = 2.56E-03 rel_dens = 3.19E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050929 2.000000 (1.7E-05)
2 -- -0.542820 2.000000 (1.2E-04)
3 -- -0.542815 2.000000 (9.3E-05)
4 -- -0.542814 2.000000 (1.3E-04)
Elapsed time for SCF step: 5.63
**********************************************************************
*********************** SCF CYCLE ITER # 135 ************************
etot = -2.13912951E+01 abs_ev = 6.41E-05 rel_ev = 1.20E-05
abs_dens = 2.55E-03 rel_dens = 3.19E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050921 2.000000 (1.3E-05)
2 -- -0.542822 2.000000 (1.1E-04)
3 -- -0.542805 2.000000 (3.3E-05)
4 -- -0.542799 2.000000 (1.1E-04)
Elapsed time for SCF step: 5.61
**********************************************************************
*********************** SCF CYCLE ITER # 136 ************************
etot = -2.13907634E+01 abs_ev = 9.43E-05 rel_ev = 1.76E-05
abs_dens = 1.97E-03 rel_dens = 2.47E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050933 2.000000 (1.9E-05)
2 -- -0.542822 2.000000 (1.3E-04)
3 -- -0.542820 2.000000 (1.2E-04)
4 -- -0.542818 2.000000 (1.4E-04)
Elapsed time for SCF step: 5.67
**********************************************************************
*********************** SCF CYCLE ITER # 137 ************************
etot = -2.13914631E+01 abs_ev = 2.78E-04 rel_ev = 5.19E-05
abs_dens = 2.05E-03 rel_dens = 2.56E-04
Matrix vector products: 99
Converged eigenvectors: 1
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050896 2.000000 (9.0E-06)
2 -- -0.542795 2.000000 (6.3E-05)
3 -- -0.542787 2.000000 (6.3E-05)
4 -- -0.542776 2.000000 (3.8E-05)
Elapsed time for SCF step: 5.57
**********************************************************************
*********************** SCF CYCLE ITER # 138 ************************
etot = -2.13916270E+01 abs_ev = 1.24E-04 rel_ev = 2.32E-05
abs_dens = 1.85E-03 rel_dens = 2.31E-04
Matrix vector products: 98
Converged eigenvectors: 1
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050914 2.000000 (9.0E-06)
2 -- -0.542814 2.000000 (4.5E-05)
3 -- -0.542796 2.000000 (4.5E-05)
4 -- -0.542792 2.000000 (3.7E-05)
Elapsed time for SCF step: 5.51
**********************************************************************
*********************** SCF CYCLE ITER # 139 ************************
etot = -2.13914182E+01 abs_ev = 2.58E-05 rel_ev = 4.82E-06
abs_dens = 1.96E-03 rel_dens = 2.45E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050916 2.000000 (1.1E-05)
2 -- -0.542816 2.000000 (6.8E-05)
3 -- -0.542800 2.000000 (7.9E-05)
4 -- -0.542797 2.000000 (7.3E-05)
Elapsed time for SCF step: 5.64
**********************************************************************
*********************** SCF CYCLE ITER # 140 ************************
etot = -2.13908173E+01 abs_ev = 1.04E-04 rel_ev = 1.94E-05
abs_dens = 2.66E-03 rel_dens = 3.32E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050929 2.000000 (1.9E-05)
2 -- -0.542825 2.000000 (1.2E-04)
3 -- -0.542814 2.000000 (1.2E-04)
4 -- -0.542813 2.000000 (1.4E-04)
Elapsed time for SCF step: 5.60
**********************************************************************
*********************** SCF CYCLE ITER # 141 ************************
etot = -2.13909936E+01 abs_ev = 3.28E-05 rel_ev = 6.11E-06
abs_dens = 2.52E-03 rel_dens = 3.15E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050925 2.000000 (1.7E-05)
2 -- -0.542824 2.000000 (1.3E-04)
3 -- -0.542810 2.000000 (8.2E-05)
4 -- -0.542807 2.000000 (1.3E-04)
Elapsed time for SCF step: 5.63
**********************************************************************
*********************** SCF CYCLE ITER # 142 ************************
etot = -2.13911175E+01 abs_ev = 2.57E-06 rel_ev = 4.79E-07
abs_dens = 2.10E-03 rel_dens = 2.62E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050926 2.000000 (1.6E-05)
2 -- -0.542818 2.000000 (1.2E-04)
3 -- -0.542812 2.000000 (9.5E-05)
4 -- -0.542808 2.000000 (1.0E-04)
Elapsed time for SCF step: 5.68
**********************************************************************
*********************** SCF CYCLE ITER # 143 ************************
etot = -2.13916985E+01 abs_ev = 8.19E-05 rel_ev = 1.53E-05
abs_dens = 1.85E-03 rel_dens = 2.32E-04
Matrix vector products: 96
Converged eigenvectors: 1
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050917 2.000000 (8.0E-06)
2 -- -0.542806 2.000000 (2.5E-05)
3 -- -0.542801 2.000000 (2.0E-05)
4 -- -0.542799 2.000000 (2.8E-05)
Elapsed time for SCF step: 5.41
**********************************************************************
*********************** SCF CYCLE ITER # 144 ************************
etot = -2.13910042E+01 abs_ev = 6.86E-05 rel_ev = 1.28E-05
abs_dens = 2.59E-03 rel_dens = 3.23E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050923 2.000000 (1.7E-05)
2 -- -0.542817 2.000000 (1.2E-04)
3 -- -0.542809 2.000000 (1.3E-04)
4 -- -0.542807 2.000000 (9.1E-05)
Elapsed time for SCF step: 5.59
**********************************************************************
*********************** SCF CYCLE ITER # 145 ************************
etot = -2.13909194E+01 abs_ev = 3.04E-05 rel_ev = 5.67E-06
abs_dens = 2.50E-03 rel_dens = 3.12E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050928 2.000000 (1.9E-05)
2 -- -0.542845 2.000000 (1.3E-04)
3 -- -0.542803 2.000000 (1.2E-04)
4 -- -0.542797 2.000000 (1.2E-04)
Elapsed time for SCF step: 5.66
**********************************************************************
*********************** SCF CYCLE ITER # 146 ************************
etot = -2.13914053E+01 abs_ev = 1.01E-04 rel_ev = 1.89E-05
abs_dens = 1.98E-03 rel_dens = 2.47E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050914 2.000000 (1.1E-05)
2 -- -0.542817 2.000000 (6.7E-05)
3 -- -0.542796 2.000000 (9.0E-05)
4 -- -0.542794 2.000000 (7.7E-05)
Elapsed time for SCF step: 5.56
**********************************************************************
*********************** SCF CYCLE ITER # 147 ************************
etot = -2.13908576E+01 abs_ev = 1.05E-04 rel_ev = 1.96E-05
abs_dens = 2.61E-03 rel_dens = 3.27E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050928 2.000000 (1.9E-05)
2 -- -0.542820 2.000000 (1.1E-04)
3 -- -0.542815 2.000000 (1.4E-04)
4 -- -0.542812 2.000000 (1.3E-04)
Elapsed time for SCF step: 5.59
**********************************************************************
*********************** SCF CYCLE ITER # 148 ************************
etot = -2.13911892E+01 abs_ev = 4.98E-05 rel_ev = 9.29E-06
abs_dens = 2.71E-03 rel_dens = 3.39E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050922 2.000000 (1.6E-05)
2 -- -0.542822 2.000000 (1.2E-04)
3 -- -0.542808 2.000000 (7.4E-05)
4 -- -0.542797 2.000000 (1.1E-04)
Elapsed time for SCF step: 5.60
**********************************************************************
*********************** SCF CYCLE ITER # 149 ************************
etot = -2.13910766E+01 abs_ev = 2.40E-05 rel_ev = 4.48E-06
abs_dens = 2.35E-03 rel_dens = 2.93E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050925 2.000000 (1.7E-05)
2 -- -0.542826 2.000000 (1.2E-04)
3 -- -0.542808 2.000000 (1.1E-04)
4 -- -0.542801 2.000000 (1.0E-04)
Elapsed time for SCF step: 5.60
**********************************************************************
*********************** SCF CYCLE ITER # 150 ************************
etot = -2.13908701E+01 abs_ev = 3.58E-05 rel_ev = 6.68E-06
abs_dens = 2.68E-03 rel_dens = 3.35E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050929 2.000000 (1.9E-05)
2 -- -0.542821 2.000000 (1.2E-04)
3 -- -0.542816 2.000000 (1.2E-04)
4 -- -0.542813 2.000000 (1.4E-04)
Elapsed time for SCF step: 5.59
**********************************************************************
*********************** SCF CYCLE ITER # 151 ************************
etot = -2.13915505E+01 abs_ev = 1.18E-04 rel_ev = 2.21E-05
abs_dens = 2.33E-03 rel_dens = 2.91E-04
Matrix vector products: 99
Converged eigenvectors: 1
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050915 2.000000 (9.8E-06)
2 -- -0.542807 2.000000 (5.8E-05)
3 -- -0.542800 2.000000 (5.5E-05)
4 -- -0.542798 2.000000 (7.4E-05)
Elapsed time for SCF step: 5.60
**********************************************************************
*********************** SCF CYCLE ITER # 152 ************************
etot = -2.13908771E+01 abs_ev = 4.95E-05 rel_ev = 9.23E-06
abs_dens = 2.21E-03 rel_dens = 2.76E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050919 2.000000 (1.9E-05)
2 -- -0.542813 2.000000 (1.2E-04)
3 -- -0.542808 2.000000 (1.1E-04)
4 -- -0.542804 2.000000 (1.4E-04)
Elapsed time for SCF step: 5.60
**********************************************************************
*********************** SCF CYCLE ITER # 153 ************************
etot = -2.13907110E+01 abs_ev = 8.34E-05 rel_ev = 1.56E-05
abs_dens = 2.72E-03 rel_dens = 3.40E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050933 2.000000 (2.2E-05)
2 -- -0.542850 2.000000 (1.5E-04)
3 -- -0.542809 2.000000 (1.5E-04)
4 -- -0.542794 2.000000 (1.3E-04)
Elapsed time for SCF step: 5.67
**********************************************************************
*********************** SCF CYCLE ITER # 154 ************************
etot = -2.13909267E+01 abs_ev = 6.16E-05 rel_ev = 1.15E-05
abs_dens = 2.26E-03 rel_dens = 2.82E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050923 2.000000 (1.9E-05)
2 -- -0.542815 2.000000 (1.3E-04)
3 -- -0.542812 2.000000 (1.2E-04)
4 -- -0.542805 2.000000 (1.1E-04)
Elapsed time for SCF step: 5.59
**********************************************************************
*********************** SCF CYCLE ITER # 155 ************************
etot = -2.13906225E+01 abs_ev = 2.74E-05 rel_ev = 5.11E-06
abs_dens = 2.53E-03 rel_dens = 3.16E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050918 2.000000 (2.1E-05)
2 -- -0.542842 2.000000 (1.5E-04)
3 -- -0.542803 2.000000 (1.4E-04)
4 -- -0.542780 2.000000 (1.3E-04)
Elapsed time for SCF step: 5.64
**********************************************************************
*********************** SCF CYCLE ITER # 156 ************************
etot = -2.13910848E+01 abs_ev = 1.21E-06 rel_ev = 2.26E-07
abs_dens = 2.11E-03 rel_dens = 2.64E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050921 2.000000 (1.8E-05)
2 -- -0.542821 2.000000 (1.3E-04)
3 -- -0.542801 2.000000 (1.3E-04)
4 -- -0.542799 2.000000 (6.6E-05)
Elapsed time for SCF step: 5.57
**********************************************************************
*********************** SCF CYCLE ITER # 157 ************************
etot = -2.13910412E+01 abs_ev = 5.63E-05 rel_ev = 1.05E-05
abs_dens = 2.54E-03 rel_dens = 3.17E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050913 2.000000 (1.7E-05)
2 -- -0.542838 2.000000 (1.3E-04)
3 -- -0.542800 2.000000 (1.2E-04)
4 -- -0.542764 2.000000 (4.7E-05)
Elapsed time for SCF step: 5.64
**********************************************************************
*********************** SCF CYCLE ITER # 158 ************************
etot = -2.13911677E+01 abs_ev = 9.28E-05 rel_ev = 1.73E-05
abs_dens = 1.94E-03 rel_dens = 2.43E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050926 2.000000 (1.7E-05)
2 -- -0.542826 2.000000 (1.2E-04)
3 -- -0.542808 2.000000 (1.2E-04)
4 -- -0.542801 2.000000 (3.2E-05)
Elapsed time for SCF step: 5.59
**********************************************************************
*********************** SCF CYCLE ITER # 159 ************************
etot = -2.13909011E+01 abs_ev = 2.33E-04 rel_ev = 4.35E-05
abs_dens = 2.30E-03 rel_dens = 2.88E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050892 2.000000 (1.8E-05)
2 -- -0.542823 2.000000 (1.3E-04)
3 -- -0.542783 2.000000 (1.2E-04)
4 -- -0.542747 2.000000 (3.7E-05)
Elapsed time for SCF step: 5.61
**********************************************************************
*********************** SCF CYCLE ITER # 160 ************************
etot = -2.13911144E+01 abs_ev = 2.97E-04 rel_ev = 5.54E-05
abs_dens = 1.58E-03 rel_dens = 1.97E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050935 2.000000 (1.8E-05)
2 -- -0.542833 2.000000 (1.2E-04)
3 -- -0.542816 2.000000 (1.2E-04)
4 -- -0.542809 2.000000 (5.3E-05)
Elapsed time for SCF step: 5.66
**********************************************************************
*********************** SCF CYCLE ITER # 161 ************************
etot = -2.13911282E+01 abs_ev = 3.04E-06 rel_ev = 5.67E-07
abs_dens = 2.69E-03 rel_dens = 3.36E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050933 2.000000 (1.5E-05)
2 -- -0.542834 2.000000 (9.8E-05)
3 -- -0.542816 2.000000 (1.1E-04)
4 -- -0.542811 2.000000 (9.5E-05)
Elapsed time for SCF step: 5.61
**********************************************************************
*********************** SCF CYCLE ITER # 162 ************************
etot = -2.13911314E+01 abs_ev = 5.50E-05 rel_ev = 1.03E-05
abs_dens = 2.40E-03 rel_dens = 3.00E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050925 2.000000 (1.5E-05)
2 -- -0.542824 2.000000 (5.6E-05)
3 -- -0.542813 2.000000 (1.2E-04)
4 -- -0.542804 2.000000 (1.1E-04)
Elapsed time for SCF step: 5.59
**********************************************************************
*********************** SCF CYCLE ITER # 163 ************************
etot = -2.13913568E+01 abs_ev = 3.46E-05 rel_ev = 6.45E-06
abs_dens = 2.82E-03 rel_dens = 3.52E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050933 2.000000 (1.3E-05)
2 -- -0.542827 2.000000 (5.4E-05)
3 -- -0.542820 2.000000 (9.7E-05)
4 -- -0.542804 2.000000 (1.0E-04)
Elapsed time for SCF step: 5.70
**********************************************************************
*********************** SCF CYCLE ITER # 164 ************************
etot = -2.13913987E+01 abs_ev = 6.89E-06 rel_ev = 1.29E-06
abs_dens = 3.11E-03 rel_dens = 3.88E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050933 2.000000 (1.3E-05)
2 -- -0.542845 2.000000 (1.0E-04)
3 -- -0.542802 2.000000 (4.5E-05)
4 -- -0.542799 2.000000 (9.5E-05)
Elapsed time for SCF step: 5.64
**********************************************************************
*********************** SCF CYCLE ITER # 165 ************************
etot = -2.13912228E+01 abs_ev = 2.61E-05 rel_ev = 4.88E-06
abs_dens = 2.61E-03 rel_dens = 3.27E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050927 2.000000 (1.5E-05)
2 -- -0.542820 2.000000 (9.8E-05)
3 -- -0.542813 2.000000 (1.0E-04)
4 -- -0.542807 2.000000 (8.6E-05)
Elapsed time for SCF step: 5.66
**********************************************************************
*********************** SCF CYCLE ITER # 166 ************************
etot = -2.13912356E+01 abs_ev = 4.64E-05 rel_ev = 8.65E-06
abs_dens = 2.15E-03 rel_dens = 2.69E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050920 2.000000 (1.5E-05)
2 -- -0.542810 2.000000 (7.3E-05)
3 -- -0.542809 2.000000 (1.1E-04)
4 -- -0.542805 2.000000 (9.7E-05)
Elapsed time for SCF step: 5.64
**********************************************************************
*********************** SCF CYCLE ITER # 167 ************************
etot = -2.13908031E+01 abs_ev = 8.88E-05 rel_ev = 1.66E-05
abs_dens = 2.69E-03 rel_dens = 3.36E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050931 2.000000 (1.8E-05)
2 -- -0.542836 2.000000 (1.2E-04)
3 -- -0.542811 2.000000 (1.3E-04)
4 -- -0.542810 2.000000 (1.3E-04)
Elapsed time for SCF step: 5.60
**********************************************************************
*********************** SCF CYCLE ITER # 168 ************************
etot = -2.13911821E+01 abs_ev = 1.14E-04 rel_ev = 2.12E-05
abs_dens = 2.52E-03 rel_dens = 3.15E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050917 2.000000 (1.5E-05)
2 -- -0.542835 2.000000 (1.2E-04)
3 -- -0.542799 2.000000 (7.6E-05)
4 -- -0.542780 2.000000 (1.1E-04)
Elapsed time for SCF step: 5.65
**********************************************************************
*********************** SCF CYCLE ITER # 169 ************************
etot = -2.13908255E+01 abs_ev = 1.33E-04 rel_ev = 2.48E-05
abs_dens = 2.81E-03 rel_dens = 3.51E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050936 2.000000 (1.9E-05)
2 -- -0.542838 2.000000 (1.4E-04)
3 -- -0.542817 2.000000 (1.3E-04)
4 -- -0.542808 2.000000 (1.3E-04)
Elapsed time for SCF step: 5.65
**********************************************************************
*********************** SCF CYCLE ITER # 170 ************************
etot = -2.13907270E+01 abs_ev = 2.36E-05 rel_ev = 4.41E-06
abs_dens = 1.80E-03 rel_dens = 2.25E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050930 2.000000 (2.0E-05)
2 -- -0.542823 2.000000 (1.3E-04)
3 -- -0.542818 2.000000 (1.2E-04)
4 -- -0.542816 2.000000 (1.5E-04)
Elapsed time for SCF step: 5.60
**********************************************************************
*********************** SCF CYCLE ITER # 171 ************************
etot = -2.13907921E+01 abs_ev = 1.91E-05 rel_ev = 3.57E-06
abs_dens = 2.50E-03 rel_dens = 3.13E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050929 2.000000 (2.1E-05)
2 -- -0.542827 2.000000 (1.3E-04)
3 -- -0.542813 2.000000 (1.2E-04)
4 -- -0.542808 2.000000 (1.5E-04)
Elapsed time for SCF step: 5.62
**********************************************************************
*********************** SCF CYCLE ITER # 172 ************************
etot = -2.13913252E+01 abs_ev = 9.30E-05 rel_ev = 1.73E-05
abs_dens = 2.24E-03 rel_dens = 2.81E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050916 2.000000 (1.4E-05)
2 -- -0.542817 2.000000 (1.0E-04)
3 -- -0.542801 2.000000 (4.3E-05)
4 -- -0.542796 2.000000 (1.0E-04)
Elapsed time for SCF step: 5.67
**********************************************************************
*********************** SCF CYCLE ITER # 173 ************************
etot = -2.13916386E+01 abs_ev = 5.21E-05 rel_ev = 9.73E-06
abs_dens = 2.29E-03 rel_dens = 2.86E-04
Matrix vector products: 97
Converged eigenvectors: 1
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050911 2.000000 (8.9E-06)
2 -- -0.542810 2.000000 (3.7E-05)
3 -- -0.542797 2.000000 (2.9E-05)
4 -- -0.542786 2.000000 (3.8E-05)
Elapsed time for SCF step: 5.44
**********************************************************************
*********************** SCF CYCLE ITER # 174 ************************
etot = -2.13913993E+01 abs_ev = 3.09E-05 rel_ev = 5.77E-06
abs_dens = 1.96E-03 rel_dens = 2.45E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050913 2.000000 (1.1E-05)
2 -- -0.542815 2.000000 (8.3E-05)
3 -- -0.542799 2.000000 (7.8E-05)
4 -- -0.542793 2.000000 (6.1E-05)
Elapsed time for SCF step: 5.57
**********************************************************************
*********************** SCF CYCLE ITER # 175 ************************
etot = -2.13907962E+01 abs_ev = 8.79E-05 rel_ev = 1.64E-05
abs_dens = 2.76E-03 rel_dens = 3.45E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050923 2.000000 (1.8E-05)
2 -- -0.542822 2.000000 (1.2E-04)
3 -- -0.542812 2.000000 (1.4E-04)
4 -- -0.542808 2.000000 (1.2E-04)
Elapsed time for SCF step: 5.63
**********************************************************************
*********************** SCF CYCLE ITER # 176 ************************
etot = -2.13911982E+01 abs_ev = 1.31E-04 rel_ev = 2.45E-05
abs_dens = 2.52E-03 rel_dens = 3.15E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050908 2.000000 (1.5E-05)
2 -- -0.542828 2.000000 (1.1E-04)
3 -- -0.542791 2.000000 (7.0E-05)
4 -- -0.542772 2.000000 (1.1E-04)
Elapsed time for SCF step: 5.60
**********************************************************************
*********************** SCF CYCLE ITER # 177 ************************
etot = -2.13909065E+01 abs_ev = 1.46E-04 rel_ev = 2.73E-05
abs_dens = 2.46E-03 rel_dens = 3.08E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050928 2.000000 (1.9E-05)
2 -- -0.542827 2.000000 (1.4E-04)
3 -- -0.542810 2.000000 (1.3E-04)
4 -- -0.542806 2.000000 (1.0E-04)
Elapsed time for SCF step: 5.65
**********************************************************************
*********************** SCF CYCLE ITER # 178 ************************
etot = -2.13909177E+01 abs_ev = 4.94E-06 rel_ev = 9.23E-07
abs_dens = 2.51E-03 rel_dens = 3.14E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050927 2.000000 (1.9E-05)
2 -- -0.542825 2.000000 (1.3E-04)
3 -- -0.542812 2.000000 (9.8E-05)
4 -- -0.542809 2.000000 (1.4E-04)
Elapsed time for SCF step: 5.64
**********************************************************************
*********************** SCF CYCLE ITER # 179 ************************
etot = -2.13911501E+01 abs_ev = 5.90E-05 rel_ev = 1.10E-05
abs_dens = 2.21E-03 rel_dens = 2.76E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050921 2.000000 (1.6E-05)
2 -- -0.542820 2.000000 (5.6E-05)
3 -- -0.542812 2.000000 (1.2E-04)
4 -- -0.542791 2.000000 (1.2E-04)
Elapsed time for SCF step: 5.58
**********************************************************************
*********************** SCF CYCLE ITER # 180 ************************
etot = -2.13911624E+01 abs_ev = 2.26E-05 rel_ev = 4.22E-06
abs_dens = 2.37E-03 rel_dens = 2.96E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050922 2.000000 (1.6E-05)
2 -- -0.542826 2.000000 (1.1E-04)
3 -- -0.542809 2.000000 (1.1E-04)
4 -- -0.542798 2.000000 (8.8E-05)
Elapsed time for SCF step: 5.59
**********************************************************************
*********************** SCF CYCLE ITER # 181 ************************
etot = -2.13912046E+01 abs_ev = 6.43E-05 rel_ev = 1.20E-05
abs_dens = 2.46E-03 rel_dens = 3.07E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050913 2.000000 (1.4E-05)
2 -- -0.542810 2.000000 (6.5E-05)
3 -- -0.542803 2.000000 (1.0E-04)
4 -- -0.542798 2.000000 (1.1E-04)
Elapsed time for SCF step: 5.62
**********************************************************************
*********************** SCF CYCLE ITER # 182 ************************
etot = -2.13913577E+01 abs_ev = 7.95E-05 rel_ev = 1.48E-05
abs_dens = 2.27E-03 rel_dens = 2.83E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050928 2.000000 (1.3E-05)
2 -- -0.542831 2.000000 (8.7E-05)
3 -- -0.542809 2.000000 (9.1E-05)
4 -- -0.542795 2.000000 (9.3E-05)
Elapsed time for SCF step: 5.66
**********************************************************************
*********************** SCF CYCLE ITER # 183 ************************
etot = -2.13912140E+01 abs_ev = 5.06E-05 rel_ev = 9.45E-06
abs_dens = 2.39E-03 rel_dens = 2.99E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050919 2.000000 (1.5E-05)
2 -- -0.542839 2.000000 (1.3E-04)
3 -- -0.542800 2.000000 (5.9E-05)
4 -- -0.542779 2.000000 (1.1E-04)
Elapsed time for SCF step: 5.61
**********************************************************************
*********************** SCF CYCLE ITER # 184 ************************
etot = -2.13908941E+01 abs_ev = 2.75E-05 rel_ev = 5.14E-06
abs_dens = 2.07E-03 rel_dens = 2.58E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050915 2.000000 (1.8E-05)
2 -- -0.542836 2.000000 (1.4E-04)
3 -- -0.542795 2.000000 (1.1E-04)
4 -- -0.542777 2.000000 (1.1E-04)
Elapsed time for SCF step: 5.69
**********************************************************************
*********************** SCF CYCLE ITER # 185 ************************
etot = -2.13909217E+01 abs_ev = 1.07E-04 rel_ev = 2.00E-05
abs_dens = 2.71E-03 rel_dens = 3.39E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050929 2.000000 (1.9E-05)
2 -- -0.542822 2.000000 (1.3E-04)
3 -- -0.542816 2.000000 (1.3E-04)
4 -- -0.542810 2.000000 (1.1E-04)
Elapsed time for SCF step: 5.59
**********************************************************************
*********************** SCF CYCLE ITER # 186 ************************
etot = -2.13911119E+01 abs_ev = 1.36E-05 rel_ev = 2.54E-06
abs_dens = 2.43E-03 rel_dens = 3.03E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050928 2.000000 (1.6E-05)
2 -- -0.542823 2.000000 (1.3E-04)
3 -- -0.542813 2.000000 (1.2E-04)
4 -- -0.542806 2.000000 (6.9E-05)
Elapsed time for SCF step: 5.64
**********************************************************************
*********************** SCF CYCLE ITER # 187 ************************
etot = -2.13906616E+01 abs_ev = 5.13E-05 rel_ev = 9.57E-06
abs_dens = 2.55E-03 rel_dens = 3.18E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050933 2.000000 (2.1E-05)
2 -- -0.542824 2.000000 (1.4E-04)
3 -- -0.542822 2.000000 (1.3E-04)
4 -- -0.542817 2.000000 (1.4E-04)
Elapsed time for SCF step: 5.65
**********************************************************************
*********************** SCF CYCLE ITER # 188 ************************
etot = -2.13910555E+01 abs_ev = 2.65E-05 rel_ev = 4.94E-06
abs_dens = 2.23E-03 rel_dens = 2.79E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050932 2.000000 (1.8E-05)
2 -- -0.542846 2.000000 (1.3E-04)
3 -- -0.542811 2.000000 (8.7E-05)
4 -- -0.542794 2.000000 (1.3E-04)
Elapsed time for SCF step: 5.59
**********************************************************************
*********************** SCF CYCLE ITER # 189 ************************
etot = -2.13912584E+01 abs_ev = 4.40E-05 rel_ev = 8.21E-06
abs_dens = 1.94E-03 rel_dens = 2.42E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050927 2.000000 (1.4E-05)
2 -- -0.542840 2.000000 (1.2E-04)
3 -- -0.542802 2.000000 (9.2E-05)
4 -- -0.542792 2.000000 (8.6E-05)
Elapsed time for SCF step: 5.60
**********************************************************************
*********************** SCF CYCLE ITER # 190 ************************
etot = -2.13907373E+01 abs_ev = 1.83E-04 rel_ev = 3.42E-05
abs_dens = 2.32E-03 rel_dens = 2.90E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050898 2.000000 (1.9E-05)
2 -- -0.542825 2.000000 (1.5E-04)
3 -- -0.542785 2.000000 (1.0E-04)
4 -- -0.542760 2.000000 (1.2E-04)
Elapsed time for SCF step: 5.68
**********************************************************************
*********************** SCF CYCLE ITER # 191 ************************
etot = -2.13908136E+01 abs_ev = 2.27E-04 rel_ev = 4.23E-05
abs_dens = 2.78E-03 rel_dens = 3.47E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050930 2.000000 (2.0E-05)
2 -- -0.542841 2.000000 (1.3E-04)
3 -- -0.542809 2.000000 (1.4E-04)
4 -- -0.542803 2.000000 (1.2E-04)
Elapsed time for SCF step: 5.59
**********************************************************************
*********************** SCF CYCLE ITER # 192 ************************
etot = -2.13911553E+01 abs_ev = 5.07E-07 rel_ev = 9.47E-08
abs_dens = 2.18E-03 rel_dens = 2.73E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050932 2.000000 (1.6E-05)
2 -- -0.542845 2.000000 (1.2E-04)
3 -- -0.542808 2.000000 (9.4E-05)
4 -- -0.542798 2.000000 (1.1E-04)
Elapsed time for SCF step: 5.60
**********************************************************************
*********************** SCF CYCLE ITER # 193 ************************
etot = -2.13911049E+01 abs_ev = 7.38E-05 rel_ev = 1.38E-05
abs_dens = 2.03E-03 rel_dens = 2.54E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050923 2.000000 (1.6E-05)
2 -- -0.542841 2.000000 (1.4E-04)
3 -- -0.542802 2.000000 (1.0E-04)
4 -- -0.542780 2.000000 (9.5E-05)
Elapsed time for SCF step: 5.64
**********************************************************************
*********************** SCF CYCLE ITER # 194 ************************
etot = -2.13907811E+01 abs_ev = 8.42E-05 rel_ev = 1.57E-05
abs_dens = 2.27E-03 rel_dens = 2.83E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050934 2.000000 (2.0E-05)
2 -- -0.542848 2.000000 (1.4E-04)
3 -- -0.542806 2.000000 (1.3E-04)
4 -- -0.542799 2.000000 (1.2E-04)
Elapsed time for SCF step: 5.64
**********************************************************************
*********************** SCF CYCLE ITER # 195 ************************
etot = -2.13913611E+01 abs_ev = 4.94E-05 rel_ev = 9.23E-06
abs_dens = 2.22E-03 rel_dens = 2.77E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050928 2.000000 (1.4E-05)
2 -- -0.542819 2.000000 (9.6E-05)
3 -- -0.542809 2.000000 (1.0E-04)
4 -- -0.542808 2.000000 (5.0E-05)
Elapsed time for SCF step: 5.61
**********************************************************************
*********************** SCF CYCLE ITER # 196 ************************
etot = -2.13909517E+01 abs_ev = 6.38E-05 rel_ev = 1.19E-05
abs_dens = 2.80E-03 rel_dens = 3.50E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation
** Warning:
** SCF *not* converged!
Warning: Floating underflow occurred
Error
1 -- -1.050933 2.000000 (1.9E-05)
2 -- -0.542838 2.000000 (1.1E-04)
3 -- -0.542813 2.000000 (1.2E-04)
4 -- -0.542811 2.000000 (1.3E-04)
Elapsed time for SCF step: 5.67
**********************************************************************
*********************** SCF CYCLE ITER # 197 ************************
etot = -2.13909107E+01 abs_ev = 9.58E-05 rel_ev = 1.79E-05
abs_dens = 2.03E-03 rel_dens = 2.54E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050922 2.000000 (1.7E-05)
2 -- -0.542843 2.000000 (1.4E-04)
3 -- -0.542805 2.000000 (1.3E-04)
4 -- -0.542778 2.000000 (8.9E-05)
Elapsed time for SCF step: 5.59
**********************************************************************
*********************** SCF CYCLE ITER # 198 ************************
etot = -2.13908759E+01 abs_ev = 7.66E-05 rel_ev = 1.43E-05
abs_dens = 2.35E-03 rel_dens = 2.94E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050931 2.000000 (1.9E-05)
2 -- -0.542827 2.000000 (1.4E-04)
3 -- -0.542814 2.000000 (1.3E-04)
4 -- -0.542813 2.000000 (1.1E-04)
Elapsed time for SCF step: 5.61
**********************************************************************
*********************** SCF CYCLE ITER # 199 ************************
etot = -2.13910445E+01 abs_ev = 3.02E-05 rel_ev = 5.64E-06
abs_dens = 2.25E-03 rel_dens = 2.82E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050929 2.000000 (1.7E-05)
2 -- -0.542843 2.000000 (1.3E-04)
3 -- -0.542807 2.000000 (1.3E-04)
4 -- -0.542791 2.000000 (6.8E-05)
Elapsed time for SCF step: 5.57
**********************************************************************
*********************** SCF CYCLE ITER # 200 ************************
etot = -2.13910839E+01 abs_ev = 4.09E-05 rel_ev = 7.62E-06
abs_dens = 2.98E-03 rel_dens = 3.72E-04
Matrix vector products: 100
Converged eigenvectors: 0
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 -- -1.050936 2.000000 (1.7E-05)
2 -- -0.542847 2.000000 (1.4E-04)
3 -- -0.542813 2.000000 (1.2E-04)
4 -- -0.542794 2.000000 (9.3E-05)
Elapsed time for SCF step: 5.63
**********************************************************************
Info: Calculating momentum
Info: Calculating angular momentum
Info: FFT deallocated from slot 1
Calculation ended on 2006/08/24 at 13:44:55
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