[Octopus-notify] [oct-run_testsuite on x86_64] daily report - 2006-10-25
Heiko Appel
appel at physik.fu-berlin.de
Wed Oct 25 08:09:03 WEST 2006
Total run-time of the testsuite: 06:33:59
[34m ***** Linear Response Polarizabilities ***** [0m
Using workdir : /tmp/octopus.TCJT41
Using executable : /usr/bin/octopus-intel-9.1-debug
Using test file : /usr/share/octopus/testsuite/finite_systems_3d/14-h2o_pol_lr.test
Using input file : /usr/share/octopus/testsuite/finite_systems_3d/14-h2o_pol_lr.01_h2o_gs.inp
Starting test run ...
Executing: cd /tmp/octopus.TCJT41; /usr/bin/octopus-intel-9.1-debug > out 2>&1
Finished test run.
TotalEnergy : [ [32m OK [0m ]
Ground State Eigenvalues : [ [32m OK [0m ]
Using input file : /usr/share/octopus/testsuite/finite_systems_3d/14-h2o_pol_lr.02_h2o_dyn_pol.inp
Starting test run ...
Executing: cd /tmp/octopus.TCJT41; /usr/bin/octopus-intel-9.1-debug > out 2>&1
Finished test run.
Polarizability XX w=0.0 : [ [32m OK [0m ]
Polarizability YY w=0.0 : [ [32m OK [0m ]
Polarizability ZZ w=0.0 : [ [32m OK [0m ]
Polarizability XX w=0.1 : [ [32m OK [0m ]
Polarizability YY w=0.1 : [ [32m OK [0m ]
Polarizability ZZ w=0.1 : [ [32m OK [0m ]
Using input file : /usr/share/octopus/testsuite/finite_systems_3d/14-h2o_pol_lr.03_h2o_dyn_pol_cmplx.inp
Starting test run ...
Executing: cd /tmp/octopus.TCJT41; /usr/bin/octopus-intel-9.1-debug > out 2>&1
Finished test run.
Restart : [ [32m OK [0m ]
Polarizability XX w=0.0 : [ [32m OK [0m ]
Polarizability YY w=0.0 : [ [32m OK [0m ]
Polarizability ZZ w=0.0 : [ [32m OK [0m ]
Polarizability XX w=0.1 : [ [32m OK [0m ]
Polarizability YY w=0.1 : [ [32m OK [0m ]
Polarizability ZZ w=0.1 : [ [32m OK [0m ]
Cross Section w=0.1 : [ [32m OK [0m ]
Using input file : /usr/share/octopus/testsuite/finite_systems_3d/14-h2o_pol_lr.04_h2o_hpol.inp
Starting test run ...
Executing: cd /tmp/octopus.TCJT41; /usr/bin/octopus-intel-9.1-debug > out 2>&1
Finished test run.
Hyperpolarizability w=0.0 : [ [31m FAIL [0m ]
Hyperpolarizability w=0.1 : [ [32m OK [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 2.2.0pre1
build time - Wed Oct 25 01:20:16 CEST 2006
svn revision:
Compiler: ifort
Compiler flags: -static -I/home/appel/opt/intel-9.1/include -g -O0 -assume minus
The octopus is swimming in n41 (Linux)
Calculation started on 2006/10/25 at 09:03:52
************************** Calculation Mode **************************
Input: [CalculationMode = pol_lr]
**********************************************************************
****************************** Species *******************************
Reading pseudopotential from file:
'/usr/share/octopus/PP/TM2/O.ascii'
Calculating atomic pseudo-eigenfunctions for specie O ....
Done.
Info: l = 0 component used as local potential
Reading pseudopotential from file:
'/usr/share/octopus/PP/TM2/H.ascii'
Calculating atomic pseudo-eigenfunctions for specie H ....
Done.
Info: l = 0 component used as local potential
**********************************************************************
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] = -1.000
The octopus will run in 3 dimension(s).
The octopus will treat the system as periodic in 0 dimension(s).
Main mesh:
Spacing [b] = ( 0.650, 0.650, 0.650) volume/point [b^3] = 0.27463
# inner mesh = 8807
# total mesh = 26423
Grid Cutoff [H] = 11.680
**********************************************************************
****************************** Hartree *******************************
Input: [PoissonSolver = fft]
Info: FFT allocated with size ( 63, 63, 63) in slot 1
Info: Poisson Cutoff Radius [b] = 20.475000
**********************************************************************
************************ Exchange-Correlation ************************
Exchange and correlation:
Exchange
Slater exchange (LDA)
[1] P.A.M. Dirac, Proceedings of the Cambridge Philosophical Society 26, 376 (1930)
[2] F. Bloch, Zeitschrift fuer Physik 57, 545 (1929)
Correlation
Perdew & Zunger (Modified) (LDA)
[1] Perdew and Zunger, Phys. Rev. B 23, 5048 (1981)
[2] Modified to improve the matching between the low and high rs parts
Input: [SICCorrection = sic_none]
**********************************************************************
Input: [RelativisticCorrection = non_relativistic]
Input: [TDGauge = length]
Input: [AbsorbingBoundaries = no_absorbing]
Input: [RestartFileFormat = restart_plain]
******************** Loading restart information *********************
All the needed files were succesfully read.
**********************************************************************
Info: Setting up Hamiltonian for linear response
*************************** Linear Reponse ***************************
Linear Solver: Conjugated Gradients
**********************************************************************
*************************** Linear Reponse ***************************
Linear Solver: Conjugated Gradients
**********************************************************************
*************************** Linear Reponse ***************************
Linear Solver: Conjugated Gradients
**********************************************************************
*************************** Linear Reponse ***************************
Linear Solver: Conjugated Gradients
**********************************************************************
*************************** Linear Reponse ***************************
Linear Solver: Conjugated Gradients
**********************************************************************
*************************** Linear Reponse ***************************
Linear Solver: Conjugated Gradients
**********************************************************************
*************************** Linear Reponse ***************************
Linear Solver: Conjugated Gradients
**********************************************************************
*************************** Linear Reponse ***************************
Linear Solver: Conjugated Gradients
**********************************************************************
*************************** Linear Reponse ***************************
Linear Solver: Conjugated Gradients
**********************************************************************
*************************** Linear Reponse ***************************
Linear Solver: Conjugated Gradients
**********************************************************************
*************************** Linear Reponse ***************************
Linear Solver: Conjugated Gradients
**********************************************************************
*************************** Linear Reponse ***************************
Linear Solver: Conjugated Gradients
**********************************************************************
*************************** Linear Reponse ***************************
Linear Solver: Conjugated Gradients
**********************************************************************
*************************** Linear Reponse ***************************
Linear Solver: Conjugated Gradients
**********************************************************************
*************************** Linear Reponse ***************************
Linear Solver: Conjugated Gradients
**********************************************************************
*************************** Linear Reponse ***************************
Linear Solver: Conjugated Gradients
**********************************************************************
*************************** Linear Reponse ***************************
Linear Solver: Conjugated Gradients
**********************************************************************
*************************** Linear Reponse ***************************
Linear Solver: Conjugated Gradients
**********************************************************************
********** Linear Reponse First Order Hyperpolarizabilities **********
Wavefunctions type: Complex
Hamiltonian variation: V_ext + hartree + fxc
Calculating response for 2 frequencies.
**********************************************************************
Info: Calculating polarizabilities.
Info: Calculating response for direction 1 and frequency 0.000
Input: [TypeOfMixing = broyden]
--------------------------------------------
LR SCF Iteration: 1
Frequency: 0.000000 Eta : 0.000000 Dir: 1
1 0.004506 8 0.516212E-02
-1 0.004506 8 0.516212E-02
2 1.327518 17 0.666201E-02
-2 1.327518 17 0.666201E-02
3 6.286686 21 0.665061E-02
-3 6.286686 21 0.665061E-02
4 4.987030 20 0.536457E-02
-4 4.987030 20 0.536457E-02
SCF Residual 0.141831E+01 Total Iterations 132
--------------------------------------------
LR SCF Iteration: 2
Frequency: 0.000000 Eta : 0.000000 Dir: 1
1 0.003248 9 0.370918E-02
-1 0.003248 9 0.370918E-02
2 0.760406 15 0.546375E-02
-2 0.760406 15 0.546375E-02
3 4.218993 18 0.760411E-02
-3 4.218993 18 0.760411E-02
4 3.780218 18 0.623827E-02
-4 3.780218 18 0.623827E-02
SCF Residual 0.604787E+00 Total Iterations 120
--------------------------------------------
LR SCF Iteration: 3
Frequency: 0.000000 Eta : 0.000000 Dir: 1
1 0.007811 7 0.589932E-02
-1 0.007811 7 0.589932E-02
2 0.484965 13 0.624037E-02
-2 0.484965 13 0.624037E-02
3 3.050907 17 0.683701E-02
-3 3.050907 17 0.683701E-02
4 3.105025 16 0.761295E-02
-4 3.105025 16 0.761295E-02
SCF Residual 0.173086E+00 Total Iterations 106
--------------------------------------------
LR SCF Iteration: 4
Frequency: 0.000000 Eta : 0.000000 Dir: 1
1 0.005731 6 0.452914E-02
-1 0.005731 6 0.452914E-02
2 0.481006 5 0.551981E-02
-2 0.481006 5 0.551981E-02
3 2.938028 10 0.754890E-02
-3 2.938028 10 0.754890E-02
4 3.101389 6 0.623546E-02
-4 3.101389 6 0.623546E-02
SCF Residual 0.229952E-01 Total Iterations 54
--------------------------------------------
LR SCF Iteration: 5
Frequency: 0.000000 Eta : 0.000000 Dir: 1
1 0.005734 2 0.328393E-02
-1 0.005734 2 0.328393E-02
2 0.479950 2 0.976368E-02
-2 0.479950 2 0.976368E-02
3 2.936701 2 0.798543E-02
-3 2.936701 2 0.798543E-02
4 3.100349 4 0.619434E-02
-4 3.100349 4 0.619434E-02
SCF Residual 0.347511E-02 Total Iterations 20
--------------------------------------------
LR SCF Iteration: 6
Frequency: 0.000000 Eta : 0.000000 Dir: 1
1 0.005735 2 0.207664E-02
-1 0.005735 2 0.207664E-02
2 0.479523 2 0.635975E-02
-2 0.479523 2 0.635975E-02
3 2.935566 2 0.700184E-02
-3 2.935566 2 0.700184E-02
4 3.100300 2 0.473373E-02
-4 3.100300 2 0.473373E-02
SCF Residual 0.195358E-02 Total Iterations 16
--------------------------------------------
Info: SCF for response converged in 6 iterations
Info: Calculating response for direction 2 and frequency 0.000
Input: [TypeOfMixing = broyden]
--------------------------------------------
LR SCF Iteration: 1
Frequency: 0.000000 Eta : 0.000000 Dir: 2
1 0.006459 9 0.423399E-02
-1 0.006459 9 0.423399E-02
2 2.721847 21 0.691947E-02
-2 2.721847 21 0.691947E-02
3 1.651872 17 0.550484E-02
-3 1.651872 17 0.550484E-02
4 4.424002 23 0.656592E-02
-4 4.424002 23 0.656592E-02
SCF Residual 0.129239E+01 Total Iterations 140
--------------------------------------------
LR SCF Iteration: 2
Frequency: 0.000000 Eta : 0.000000 Dir: 2
1 0.011582 9 0.516987E-02
-1 0.011582 9 0.516987E-02
2 1.967057 17 0.680051E-02
-2 1.967057 17 0.680051E-02
3 1.011875 14 0.705206E-02
-3 1.011875 14 0.705206E-02
4 3.521383 18 0.720863E-02
-4 3.521383 18 0.720863E-02
SCF Residual 0.526709E+00 Total Iterations 116
--------------------------------------------
LR SCF Iteration: 3
Frequency: 0.000000 Eta : 0.000000 Dir: 2
1 0.013051 7 0.495610E-02
-1 0.013051 7 0.495610E-02
2 1.631066 15 0.603599E-02
-2 1.631066 15 0.603599E-02
3 0.750633 12 0.680076E-02
-3 0.750633 12 0.680076E-02
4 3.104325 15 0.776413E-02
-4 3.104325 15 0.776413E-02
SCF Residual 0.203739E+00 Total Iterations 98
--------------------------------------------
LR SCF Iteration: 4
Frequency: 0.000000 Eta : 0.000000 Dir: 2
1 0.011187 6 0.701477E-02
-1 0.011187 6 0.701477E-02
2 1.532591 10 0.727883E-02
-2 1.532591 10 0.727883E-02
3 0.684203 9 0.730675E-02
-3 0.684203 9 0.730675E-02
4 2.984630 11 0.676635E-02
-4 2.984630 11 0.676635E-02
SCF Residual 0.633941E-01 Total Iterations 72
--------------------------------------------
LR SCF Iteration: 5
Frequency: 0.000000 Eta : 0.000000 Dir: 2
1 0.010542 4 0.446626E-02
-1 0.010542 4 0.446626E-02
2 1.518671 6 0.768997E-02
-2 1.518671 6 0.768997E-02
3 0.683450 4 0.413071E-02
-3 0.683450 4 0.413071E-02
4 2.985990 3 0.500692E-02
-4 2.985990 3 0.500692E-02
SCF Residual 0.105629E-01 Total Iterations 34
--------------------------------------------
LR SCF Iteration: 6
Frequency: 0.000000 Eta : 0.000000 Dir: 2
1 0.010528 2 0.321693E-02
-1 0.010528 2 0.321693E-02
2 1.518264 2 0.540251E-02
-2 1.518264 2 0.540251E-02
3 0.683345 2 0.300293E-02
-3 0.683345 2 0.300293E-02
4 2.986393 2 0.390782E-02
-4 2.986393 2 0.390782E-02
SCF Residual 0.700502E-02 Total Iterations 16
--------------------------------------------
LR SCF Iteration: 7
Frequency: 0.000000 Eta : 0.000000 Dir: 2
1 0.010522 2 0.201747E-02
-1 0.010522 2 0.201747E-02
2 1.517602 2 0.613149E-02
-2 1.517602 2 0.613149E-02
3 0.683055 2 0.360436E-02
-3 0.683055 2 0.360436E-02
4 2.986766 2 0.437555E-02
-4 2.986766 2 0.437555E-02
SCF Residual 0.124756E-02 Total Iterations 16
--------------------------------------------
Info: SCF for response converged in 7 iterations
Info: Calculating response for direction 3 and frequency 0.000
Input: [TypeOfMixing = broyden]
--------------------------------------------
LR SCF Iteration: 1
Frequency: 0.000000 Eta : 0.000000 Dir: 3
1 0.010422 9 0.409944E-02
-1 0.010422 9 0.409944E-02
2 0.623424 16 0.656202E-02
-2 0.623424 16 0.656202E-02
3 0.876077 16 0.463053E-02
-3 0.876077 16 0.463053E-02
4 30.102792 32 0.807356E-02
-4 30.102792 32 0.807356E-02
SCF Residual 0.132880E+01 Total Iterations 146
--------------------------------------------
LR SCF Iteration: 2
Frequency: 0.000000 Eta : 0.000000 Dir: 3
1 0.002105 8 0.536764E-02
-1 0.002105 8 0.536764E-02
2 0.398618 13 0.595743E-02
-2 0.398618 13 0.595743E-02
3 0.578661 13 0.585699E-02
-3 0.578661 13 0.585699E-02
4 24.598705 26 0.668528E-02
-4 24.598705 26 0.668528E-02
SCF Residual 0.729929E+00 Total Iterations 120
--------------------------------------------
LR SCF Iteration: 3
Frequency: 0.000000 Eta : 0.000000 Dir: 3
1 0.001338 8 0.478884E-02
-1 0.001338 8 0.478884E-02
2 0.238545 13 0.573532E-02
-2 0.238545 13 0.573532E-02
3 0.359792 13 0.573680E-02
-3 0.359792 13 0.573680E-02
4 19.573699 26 0.656608E-02
-4 19.573699 26 0.656608E-02
SCF Residual 0.191426E+00 Total Iterations 120
--------------------------------------------
LR SCF Iteration: 4
Frequency: 0.000000 Eta : 0.000000 Dir: 3
1 0.000542 6 0.520802E-02
-1 0.000542 6 0.520802E-02
2 0.244092 6 0.674661E-02
-2 0.244092 6 0.674661E-02
3 0.363754 5 0.670577E-02
-3 0.363754 5 0.670577E-02
4 19.557180 11 0.800721E-02
-4 19.557180 11 0.800721E-02
SCF Residual 0.269226E-01 Total Iterations 56
--------------------------------------------
LR SCF Iteration: 5
Frequency: 0.000000 Eta : 0.000000 Dir: 3
1 0.000545 2 0.398956E-02
-1 0.000545 2 0.398956E-02
2 0.244157 2 0.549808E-02
-2 0.244157 2 0.549808E-02
3 0.363830 2 0.372189E-02
-3 0.363830 2 0.372189E-02
4 19.522735 6 0.645007E-02
-4 19.522735 6 0.645007E-02
SCF Residual 0.558216E-02 Total Iterations 24
--------------------------------------------
LR SCF Iteration: 6
Frequency: 0.000000 Eta : 0.000000 Dir: 3
1 0.000546 2 0.169650E-02
-1 0.000546 2 0.169650E-02
2 0.244181 2 0.433898E-02
-2 0.244181 2 0.433898E-02
3 0.363887 2 0.342421E-02
-3 0.363887 2 0.342421E-02
4 19.521549 2 0.463072E-02
-4 19.521549 2 0.463072E-02
SCF Residual 0.196609E-02 Total Iterations 16
--------------------------------------------
Info: SCF for response converged in 6 iterations
Info: Calculating response for direction 1 and frequency 0.000
Info: Calculating response for direction 2 and frequency 0.000
Info: Calculating response for direction 3 and frequency 0.000
Info: Calculating response for direction 1 and frequency -.000
Info: Calculating response for direction 2 and frequency -.000
Info: Calculating response for direction 3 and frequency -.000
Info: Calculating hyperpolarizability tensor
forrtl: error (63): output conversion error, unit 10, file /tmp/octopus.TCJT41/./linear/freq_0.000/beta
forrtl: error (63): output conversion error, unit 10, file /tmp/octopus.TCJT41/./linear/freq_0.000/beta
forrtl: error (63): output conversion error, unit 10, file /tmp/octopus.TCJT41/./linear/freq_0.000/beta
Info: Calculating response for direction 1 and frequency 0.100
Input: [TypeOfMixing = broyden]
--------------------------------------------
LR SCF Iteration: 1
Frequency: 0.100000 Eta : 0.000000 Dir: 1
1 0.005071 4 0.209524E-02
-1 0.006525 4 0.286677E-02
2 0.342492 7 0.625059E-02
-2 0.685712 8 0.910339E-02
3 1.916445 10 0.728178E-02
-3 4.958012 13 0.716741E-02
4 1.903484 10 0.534865E-02
-4 5.978907 13 0.640635E-02
SCF Residual 0.345818E-01 Total Iterations 69
--------------------------------------------
LR SCF Iteration: 2
Frequency: 0.100000 Eta : 0.000000 Dir: 1
1 0.005095 2 0.264483E-02
-1 0.006551 2 0.347299E-02
2 0.341866 2 0.822360E-02
-2 0.678700 5 0.548197E-02
3 1.901075 5 0.600547E-02
-3 4.920524 6 0.579577E-02
4 1.898227 4 0.552675E-02
-4 5.977660 2 0.805378E-02
SCF Residual 0.198351E-01 Total Iterations 28
--------------------------------------------
LR SCF Iteration: 3
Frequency: 0.100000 Eta : 0.000000 Dir: 1
1 0.005137 2 0.428206E-02
-1 0.006604 2 0.567207E-02
2 0.333656 5 0.434155E-02
-2 0.667605 5 0.377375E-02
3 1.876748 5 0.508837E-02
-3 4.862021 6 0.514674E-02
4 1.890261 4 0.625706E-02
-4 5.951337 5 0.784628E-02
SCF Residual 0.970320E-02 Total Iterations 34
--------------------------------------------
LR SCF Iteration: 4
Frequency: 0.100000 Eta : 0.000000 Dir: 1
1 0.005138 2 0.138448E-02
-1 0.006607 2 0.242637E-02
2 0.333706 2 0.668776E-02
-2 0.667828 2 0.538914E-02
3 1.876957 2 0.814828E-02
-3 4.863730 4 0.488567E-02
4 1.890283 2 0.469395E-02
-4 5.951198 2 0.635497E-02
SCF Residual 0.452357E-02 Total Iterations 18
--------------------------------------------
Info: SCF for response converged in 4 iterations
Info: Calculating response for direction 2 and frequency 0.100
Input: [TypeOfMixing = broyden]
--------------------------------------------
LR SCF Iteration: 1
Frequency: 0.100000 Eta : 0.000000 Dir: 2
1 0.009205 4 0.277107E-02
-1 0.011987 4 0.338683E-02
2 1.031678 10 0.733416E-02
-2 2.436716 13 0.775020E-02
3 0.495508 8 0.568396E-02
-3 0.985637 9 0.629045E-02
4 1.879744 10 0.633974E-02
-4 5.581720 17 0.599858E-02
SCF Residual 0.332762E-01 Total Iterations 75
--------------------------------------------
LR SCF Iteration: 2
Frequency: 0.100000 Eta : 0.000000 Dir: 2
1 0.009245 2 0.458225E-02
-1 0.012026 2 0.503027E-02
2 1.026775 4 0.640079E-02
-2 2.428907 4 0.767324E-02
3 0.494841 2 0.826747E-02
-3 0.977247 5 0.481058E-02
4 1.875349 5 0.651186E-02
-4 5.580631 2 0.895673E-02
SCF Residual 0.178462E-01 Total Iterations 26
--------------------------------------------
LR SCF Iteration: 3
Frequency: 0.100000 Eta : 0.000000 Dir: 2
1 0.009292 2 0.656892E-02
-1 0.012087 2 0.769104E-02
2 1.016447 5 0.473212E-02
-2 2.403963 6 0.510491E-02
3 0.484187 5 0.474064E-02
-3 0.962987 5 0.492879E-02
4 1.874816 2 0.846452E-02
-4 5.565990 5 0.659518E-02
SCF Residual 0.112221E-01 Total Iterations 32
--------------------------------------------
LR SCF Iteration: 4
Frequency: 0.100000 Eta : 0.000000 Dir: 2
1 0.009298 2 0.212058E-02
-1 0.012096 2 0.300082E-02
2 1.016433 2 0.525794E-02
-2 2.403806 2 0.637969E-02
3 0.484188 2 0.504666E-02
-3 0.963049 2 0.505843E-02
4 1.874660 2 0.445348E-02
-4 5.565718 2 0.564868E-02
SCF Residual 0.670769E-02 Total Iterations 16
--------------------------------------------
LR SCF Iteration: 5
Frequency: 0.100000 Eta : 0.000000 Dir: 2
1 0.009236 2 0.336943E-02
-1 0.012040 2 0.449822E-02
2 1.016562 2 0.983702E-02
-2 2.404588 4 0.437747E-02
3 0.485574 4 0.340492E-02
-3 0.963499 2 0.933878E-02
4 1.874638 2 0.659960E-02
-4 5.565908 2 0.855739E-02
SCF Residual 0.962324E-02 Total Iterations 20
--------------------------------------------
Info: SCF for response converged in 5 iterations
Info: Calculating response for direction 3 and frequency 0.100
Input: [TypeOfMixing = broyden]
--------------------------------------------
LR SCF Iteration: 1
Frequency: 0.100000 Eta : 0.000000 Dir: 3
1 0.000532 2 0.320363E-02
-1 0.000576 2 0.408327E-02
2 0.184826 7 0.438928E-02
-2 0.340852 8 0.501730E-02
3 0.272878 6 0.558975E-02
-3 0.513876 8 0.623796E-02
4 8.436739 17 0.489206E-02
-4 119.293960 36 0.823577E-02
SCF Residual 0.565065E+00 Total Iterations 86
--------------------------------------------
LR SCF Iteration: 2
Frequency: 0.100000 Eta : 0.000000 Dir: 3
1 0.000571 5 0.351930E-02
-1 0.000670 5 0.372839E-02
2 0.174426 6 0.661930E-02
-2 0.322606 7 0.667025E-02
3 0.257423 6 0.761097E-02
-3 0.486494 7 0.874880E-02
4 8.045393 14 0.780050E-02
-4 113.279397 32 0.746922E-02
SCF Residual 0.334743E+00 Total Iterations 82
--------------------------------------------
LR SCF Iteration: 3
Frequency: 0.100000 Eta : 0.000000 Dir: 3
1 0.000919 5 0.584362E-02
-1 0.001057 5 0.701779E-02
2 0.161179 7 0.558587E-02
-2 0.300403 8 0.633121E-02
3 0.237527 7 0.688401E-02
-3 0.452036 8 0.809908E-02
4 7.557163 16 0.674258E-02
-4 105.805644 33 0.663938E-02
SCF Residual 0.420790E-01 Total Iterations 89
--------------------------------------------
LR SCF Iteration: 4
Frequency: 0.100000 Eta : 0.000000 Dir: 3
1 0.000966 4 0.428572E-02
-1 0.001106 4 0.534033E-02
2 0.162531 4 0.539912E-02
-2 0.302269 4 0.617708E-02
3 0.239105 4 0.583674E-02
-3 0.454860 5 0.579525E-02
4 7.594517 6 0.749335E-02
-4 106.088299 9 0.809704E-02
SCF Residual 0.978035E-02 Total Iterations 40
--------------------------------------------
LR SCF Iteration: 5
Frequency: 0.100000 Eta : 0.000000 Dir: 3
1 0.000962 2 0.205709E-02
-1 0.001103 2 0.263926E-02
2 0.162610 2 0.347674E-02
-2 0.302392 2 0.432232E-02
3 0.239211 2 0.365850E-02
-3 0.454969 2 0.283157E-02
4 7.595788 2 0.583588E-02
-4 106.093492 2 0.725677E-02
SCF Residual 0.329385E-02 Total Iterations 16
--------------------------------------------
Info: SCF for response converged in 5 iterations
Info: Calculating response for direction 1 and frequency 0.100
Info: Calculating response for direction 2 and frequency 0.100
Info: Calculating response for direction 3 and frequency 0.100
Info: Calculating response for direction 1 and frequency -.200
Input: [TypeOfMixing = broyden]
--------------------------------------------
LR SCF Iteration: 1
Frequency: -0.200000 Eta : 0.000000 Dir: 1
1 0.007527 4 0.484008E-02
-1 0.004512 4 0.336877E-02
2 1.103478 13 0.624065E-02
-2 0.260906 8 0.664165E-02
3 10.561891 19 0.702340E-02
-3 1.363385 11 0.620614E-02
4 16.377720 20 0.668023E-02
-4 1.289679 10 0.607959E-02
SCF Residual 0.194774E+00 Total Iterations 89
--------------------------------------------
LR SCF Iteration: 2
Frequency: -0.200000 Eta : 0.000000 Dir: 1
1 0.008968 5 0.473065E-02
-1 0.005261 4 0.562792E-02
2 1.013639 10 0.652666E-02
-2 0.238303 7 0.578586E-02
3 9.894844 16 0.772684E-02
-3 1.272423 9 0.630642E-02
4 16.026729 13 0.795960E-02
-4 1.251759 7 0.695585E-02
SCF Residual 0.938146E-01 Total Iterations 71
--------------------------------------------
LR SCF Iteration: 3
Frequency: -0.200000 Eta : 0.000000 Dir: 1
1 0.009075 2 0.808746E-02
-1 0.005319 2 0.891282E-02
2 0.959613 8 0.715882E-02
-2 0.224171 6 0.521442E-02
3 9.451658 14 0.759912E-02
-3 1.211583 8 0.571378E-02
4 15.839186 10 0.748522E-02
-4 1.229703 6 0.804028E-02
SCF Residual 0.431519E-01 Total Iterations 56
--------------------------------------------
LR SCF Iteration: 4
Frequency: -0.200000 Eta : 0.000000 Dir: 1
1 0.008883 4 0.351443E-02
-1 0.005202 4 0.276271E-02
2 0.959214 2 0.905138E-02
-2 0.223947 2 0.886242E-02
3 9.440529 4 0.714631E-02
-3 1.206926 4 0.599227E-02
4 15.839800 2 0.656073E-02
-4 1.230251 3 0.573687E-02
SCF Residual 0.629781E-02 Total Iterations 25
--------------------------------------------
LR SCF Iteration: 5
Frequency: -0.200000 Eta : 0.000000 Dir: 1
1 0.008877 2 0.233131E-02
-1 0.005197 2 0.204670E-02
2 0.958954 2 0.536072E-02
-2 0.223837 2 0.461156E-02
3 9.438089 2 0.737703E-02
-3 1.206232 2 0.585620E-02
4 15.840500 2 0.605606E-02
-4 1.230493 2 0.621366E-02
SCF Residual 0.259451E-02 Total Iterations 16
--------------------------------------------
Info: SCF for response converged in 5 iterations
Info: Calculating response for direction 2 and frequency -.200
Input: [TypeOfMixing = broyden]
--------------------------------------------
LR SCF Iteration: 1
Frequency: -0.200000 Eta : 0.000000 Dir: 2
1 0.013917 4 0.581852E-02
-1 0.008160 4 0.398631E-02
2 4.821010 19 0.559336E-02
-2 0.756864 11 0.620844E-02
3 1.574778 13 0.766122E-02
-3 0.378527 8 0.760243E-02
4 14.451263 28 0.577321E-02
-4 1.292929 10 0.735402E-02
SCF Residual 0.191914E+00 Total Iterations 97
--------------------------------------------
LR SCF Iteration: 2
Frequency: -0.200000 Eta : 0.000000 Dir: 2
1 0.016105 6 0.560752E-02
-1 0.009321 5 0.503000E-02
2 4.569342 14 0.739721E-02
-2 0.721085 8 0.641550E-02
3 1.455555 10 0.772411E-02
-3 0.349422 8 0.508465E-02
4 14.052434 19 0.707995E-02
-4 1.268433 9 0.638384E-02
SCF Residual 0.739194E-01 Total Iterations 79
--------------------------------------------
LR SCF Iteration: 3
Frequency: -0.200000 Eta : 0.000000 Dir: 2
1 0.016101 2 0.637088E-02
-1 0.009315 2 0.634925E-02
2 4.510514 7 0.882257E-02
-2 0.708787 5 0.730491E-02
3 1.418051 7 0.661362E-02
-3 0.341009 4 0.623536E-02
4 14.026582 6 0.713202E-02
-4 1.262913 5 0.558249E-02
SCF Residual 0.450386E-01 Total Iterations 38
--------------------------------------------
LR SCF Iteration: 4
Frequency: -0.200000 Eta : 0.000000 Dir: 2
1 0.015824 4 0.320893E-02
-1 0.009119 4 0.261383E-02
2 4.415114 9 0.748091E-02
-2 0.694895 5 0.618955E-02
3 1.385813 7 0.490756E-02
-3 0.332459 5 0.500698E-02
4 14.010649 6 0.677870E-02
-4 1.258732 5 0.420743E-02
SCF Residual 0.164502E-01 Total Iterations 45
--------------------------------------------
LR SCF Iteration: 5
Frequency: -0.200000 Eta : 0.000000 Dir: 2
1 0.015777 2 0.371212E-02
-1 0.009087 2 0.291520E-02
2 4.415173 2 0.697061E-02
-2 0.694824 2 0.627540E-02
3 1.386027 2 0.566783E-02
-3 0.332547 2 0.398652E-02
4 14.011684 2 0.621986E-02
-4 1.259115 2 0.481273E-02
SCF Residual 0.853481E-02 Total Iterations 16
--------------------------------------------
LR SCF Iteration: 6
Frequency: -0.200000 Eta : 0.000000 Dir: 2
1 0.015699 2 0.500480E-02
-1 0.009020 2 0.444334E-02
2 4.415446 2 0.882025E-02
-2 0.694821 2 0.731892E-02
3 1.386515 2 0.795213E-02
-3 0.332869 2 0.758940E-02
4 14.013915 2 0.723460E-02
-4 1.259733 2 0.615348E-02
SCF Residual 0.304132E-02 Total Iterations 16
--------------------------------------------
Info: SCF for response converged in 6 iterations
Info: Calculating response for direction 3 and frequency -.200
Input: [TypeOfMixing = broyden]
--------------------------------------------
LR SCF Iteration: 1
Frequency: -0.200000 Eta : 0.000000 Dir: 3
1 0.000628 2 0.650609E-02
-1 0.000490 2 0.597739E-02
2 0.511156 10 0.846690E-02
-2 0.144722 7 0.598075E-02
3 0.783225 11 0.479720E-02
-3 0.212096 7 0.432534E-02
4 218.741577 64 0.790648E-02
-4 4.847490 16 0.532688E-02
SCF Residual 0.219860E+01 Total Iterations 119
--------------------------------------------
LR SCF Iteration: 2
Frequency: -0.200000 Eta : 0.000000 Dir: 3
1 0.003410 8 0.564192E-02
-1 0.002213 7 0.545983E-02
2 0.575777 12 0.556606E-02
-2 0.165977 8 0.663677E-02
3 0.888628 12 0.603309E-02
-3 0.246206 9 0.560569E-02
4 254.377935 60 0.856240E-02
-4 5.582095 17 0.641492E-02
SCF Residual 0.153745E+01 Total Iterations 133
--------------------------------------------
LR SCF Iteration: 3
Frequency: -0.200000 Eta : 0.000000 Dir: 3
1 0.028918 10 0.605726E-02
-1 0.019366 9 0.491799E-02
2 0.715634 14 0.577709E-02
-2 0.216618 10 0.685277E-02
3 1.124885 14 0.732466E-02
-3 0.327205 11 0.489733E-02
4 338.656744 74 0.765367E-02
-4 7.390667 20 0.608838E-02
SCF Residual 0.184976E+00 Total Iterations 162
--------------------------------------------
LR SCF Iteration: 4
Frequency: -0.200000 Eta : 0.000000 Dir: 3
1 0.030586 6 0.395314E-02
-1 0.020234 5 0.462389E-02
2 0.665615 9 0.687539E-02
-2 0.200820 7 0.530913E-02
3 1.048665 9 0.734182E-02
-3 0.302623 7 0.516214E-02
4 324.695777 45 0.834191E-02
-4 7.093346 12 0.648938E-02
SCF Residual 0.424249E-01 Total Iterations 100
--------------------------------------------
LR SCF Iteration: 5
Frequency: -0.200000 Eta : 0.000000 Dir: 3
1 0.030589 2 0.437164E-02
-1 0.020256 2 0.421201E-02
2 0.668340 5 0.425520E-02
-2 0.202078 4 0.417018E-02
3 1.051844 5 0.482872E-02
-3 0.304375 4 0.486346E-02
4 324.821860 9 0.874188E-02
-4 7.119393 6 0.438340E-02
SCF Residual 0.769967E-02 Total Iterations 37
--------------------------------------------
LR SCF Iteration: 6
Frequency: -0.200000 Eta : 0.000000 Dir: 3
1 0.030541 2 0.344344E-02
-1 0.020231 2 0.301235E-02
2 0.668366 2 0.345885E-02
-2 0.202126 2 0.367990E-02
3 1.051843 2 0.397297E-02
-3 0.304433 2 0.380970E-02
4 324.822526 2 0.605090E-02
-4 7.119683 2 0.363601E-02
SCF Residual 0.258542E-02 Total Iterations 16
--------------------------------------------
Info: SCF for response converged in 6 iterations
Info: Calculating hyperpolarizability tensor
Info: FFT deallocated from slot 1
Calculation ended on 2006/10/25 at 09:07:03
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