[Octopus-notify] [oct-run_testsuite on x86_64] daily report - 2006-10-31
Heiko Appel
appel at physik.fu-berlin.de
Tue Oct 31 09:34:55 WET 2006
Total run-time of the testsuite: 07:59:52
[34m ***** Linear Response Polarizabilities ***** [0m
Using workdir : /tmp/octopus.jrFCyU
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.jrFCyU; /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.jrFCyU; /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.jrFCyU; /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 : [ [31m FAIL [0m ]
Cross Section w=0.1 : [ [31m FAIL [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.jrFCyU; /usr/bin/octopus-intel-9.1-debug > out 2>&1
Finished test run.
Hyperpolarizability w=0.0 : [ [32m OK [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 - Tue Oct 31 01:20:36 CET 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 2006/10/31 at 10:26:16
************************** 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 0.516216E-02
-1 0.004506 8 0.516216E-02
2 1.327523 17 0.666198E-02
-2 1.327523 17 0.666198E-02
3 6.286713 21 0.665048E-02
-3 6.286713 21 0.665048E-02
4 4.987040 20 0.536472E-02
-4 4.987040 20 0.536472E-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 0.370921E-02
-1 0.003248 9 0.370921E-02
2 0.760408 15 0.546379E-02
-2 0.760408 15 0.546379E-02
3 4.219013 18 0.760404E-02
-3 4.219013 18 0.760404E-02
4 3.780218 18 0.622855E-02
-4 3.780218 18 0.622855E-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 0.589929E-02
-1 0.007811 7 0.589929E-02
2 0.484967 13 0.624070E-02
-2 0.484967 13 0.624070E-02
3 3.050922 17 0.683698E-02
-3 3.050922 17 0.683698E-02
4 3.104807 16 0.738117E-02
-4 3.104807 16 0.738117E-02
SCF Residual 0.173087E+00 Total Iterations 106
--------------------------------------------
LR SCF Iteration: 4
Frequency: 0.000000 Eta : 0.000000 Dir: 1
1 0.005731 6 0.452927E-02
-1 0.005731 6 0.452927E-02
2 0.481009 5 0.551917E-02
-2 0.481009 5 0.551917E-02
3 2.938050 10 0.754875E-02
-3 2.938050 10 0.754875E-02
4 3.101230 6 0.617601E-02
-4 3.101230 6 0.617601E-02
SCF Residual 0.229927E-01 Total Iterations 54
--------------------------------------------
LR SCF Iteration: 5
Frequency: 0.000000 Eta : 0.000000 Dir: 1
1 0.005734 2 0.328173E-02
-1 0.005734 2 0.328173E-02
2 0.479956 2 0.974871E-02
-2 0.479956 2 0.974871E-02
3 2.936725 2 0.797673E-02
-3 2.936725 2 0.797673E-02
4 3.100253 4 0.620659E-02
-4 3.100253 4 0.620659E-02
SCF Residual 0.345984E-02 Total Iterations 20
--------------------------------------------
LR SCF Iteration: 6
Frequency: 0.000000 Eta : 0.000000 Dir: 1
1 0.005735 2 0.207759E-02
-1 0.005735 2 0.207759E-02
2 0.479528 2 0.636267E-02
-2 0.479528 2 0.636267E-02
3 2.935590 2 0.700477E-02
-3 2.935590 2 0.700477E-02
4 3.100209 2 0.469439E-02
-4 3.100209 2 0.469439E-02
SCF Residual 0.194584E-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 0.423402E-02
-1 0.006459 9 0.423402E-02
2 2.721848 21 0.691943E-02
-2 2.721848 21 0.691943E-02
3 1.651873 17 0.550484E-02
-3 1.651873 17 0.550484E-02
4 4.423962 23 0.656583E-02
-4 4.423962 23 0.656583E-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 0.516978E-02
-1 0.011582 9 0.516978E-02
2 1.967059 17 0.680047E-02
-2 1.967059 17 0.680047E-02
3 1.011877 14 0.705199E-02
-3 1.011877 14 0.705199E-02
4 3.521354 18 0.720763E-02
-4 3.521354 18 0.720763E-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 0.495600E-02
-1 0.013051 7 0.495600E-02
2 1.631067 15 0.603598E-02
-2 1.631067 15 0.603598E-02
3 0.750634 12 0.680063E-02
-3 0.750634 12 0.680063E-02
4 3.104268 15 0.772201E-02
-4 3.104268 15 0.772201E-02
SCF Residual 0.203740E+00 Total Iterations 98
--------------------------------------------
LR SCF Iteration: 4
Frequency: 0.000000 Eta : 0.000000 Dir: 2
1 0.011187 6 0.701489E-02
-1 0.011187 6 0.701489E-02
2 1.532593 10 0.727875E-02
-2 1.532593 10 0.727875E-02
3 0.684205 9 0.730664E-02
-3 0.684205 9 0.730664E-02
4 2.984348 11 0.665709E-02
-4 2.984348 11 0.665709E-02
SCF Residual 0.633925E-01 Total Iterations 72
--------------------------------------------
LR SCF Iteration: 5
Frequency: 0.000000 Eta : 0.000000 Dir: 2
1 0.010542 4 0.446678E-02
-1 0.010542 4 0.446678E-02
2 1.518670 6 0.769297E-02
-2 1.518670 6 0.769297E-02
3 0.683452 4 0.413412E-02
-3 0.683452 4 0.413412E-02
4 2.985733 3 0.497946E-02
-4 2.985733 3 0.497946E-02
SCF Residual 0.105676E-01 Total Iterations 34
--------------------------------------------
LR SCF Iteration: 6
Frequency: 0.000000 Eta : 0.000000 Dir: 2
1 0.010528 2 0.321411E-02
-1 0.010528 2 0.321411E-02
2 1.518264 2 0.540299E-02
-2 1.518264 2 0.540299E-02
3 0.683347 2 0.300473E-02
-3 0.683347 2 0.300473E-02
4 2.986156 2 0.395617E-02
-4 2.986156 2 0.395617E-02
SCF Residual 0.700987E-02 Total Iterations 16
--------------------------------------------
LR SCF Iteration: 7
Frequency: 0.000000 Eta : 0.000000 Dir: 2
1 0.010522 2 0.200827E-02
-1 0.010522 2 0.200827E-02
2 1.517602 2 0.612708E-02
-2 1.517602 2 0.612708E-02
3 0.683057 2 0.359853E-02
-3 0.683057 2 0.359853E-02
4 2.986531 2 0.437476E-02
-4 2.986531 2 0.437476E-02
SCF Residual 0.124342E-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 0.409950E-02
-1 0.010422 9 0.409950E-02
2 0.623422 16 0.656197E-02
-2 0.623422 16 0.656197E-02
3 0.876078 16 0.463050E-02
-3 0.876078 16 0.463050E-02
4 30.102583 32 0.811881E-02
-4 30.102583 32 0.811881E-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 0.536757E-02
-1 0.002105 8 0.536757E-02
2 0.398617 13 0.595742E-02
-2 0.398617 13 0.595742E-02
3 0.578662 13 0.585696E-02
-3 0.578662 13 0.585696E-02
4 24.598644 26 0.660560E-02
-4 24.598644 26 0.660560E-02
SCF Residual 0.729931E+00 Total Iterations 120
--------------------------------------------
LR SCF Iteration: 3
Frequency: 0.000000 Eta : 0.000000 Dir: 3
1 0.001338 8 0.478880E-02
-1 0.001338 8 0.478880E-02
2 0.238545 13 0.573530E-02
-2 0.238545 13 0.573530E-02
3 0.359793 13 0.573677E-02
-3 0.359793 13 0.573677E-02
4 19.573603 26 0.649666E-02
-4 19.573603 26 0.649666E-02
SCF Residual 0.191425E+00 Total Iterations 120
--------------------------------------------
LR SCF Iteration: 4
Frequency: 0.000000 Eta : 0.000000 Dir: 3
1 0.000542 6 0.520795E-02
-1 0.000542 6 0.520795E-02
2 0.244093 6 0.674666E-02
-2 0.244093 6 0.674666E-02
3 0.363755 5 0.670601E-02
-3 0.363755 5 0.670601E-02
4 19.557080 11 0.800735E-02
-4 19.557080 11 0.800735E-02
SCF Residual 0.269247E-01 Total Iterations 56
--------------------------------------------
LR SCF Iteration: 5
Frequency: 0.000000 Eta : 0.000000 Dir: 3
1 0.000545 2 0.399102E-02
-1 0.000545 2 0.399102E-02
2 0.244157 2 0.549899E-02
-2 0.244157 2 0.549899E-02
3 0.363832 2 0.372266E-02
-3 0.363832 2 0.372266E-02
4 19.522615 6 0.645039E-02
-4 19.522615 6 0.645039E-02
SCF Residual 0.558688E-02 Total Iterations 24
--------------------------------------------
LR SCF Iteration: 6
Frequency: 0.000000 Eta : 0.000000 Dir: 3
1 0.000546 2 0.169612E-02
-1 0.000546 2 0.169612E-02
2 0.244182 2 0.433889E-02
-2 0.244182 2 0.433889E-02
3 0.363889 2 0.342425E-02
-3 0.363889 2 0.342425E-02
4 19.521429 2 0.463213E-02
-4 19.521429 2 0.463213E-02
SCF Residual 0.196724E-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
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 0.005072 4 0.209455E-02
-1 0.006525 4 0.286818E-02
2 0.342493 7 0.625265E-02
-2 0.685714 8 0.910118E-02
3 1.916455 10 0.728017E-02
-3 4.958038 13 0.716739E-02
4 1.903485 10 0.536782E-02
-4 5.978907 13 0.646798E-02
SCF Residual 0.345840E-01 Total Iterations 69
--------------------------------------------
LR SCF Iteration: 2
Frequency: 0.100000 Eta : 0.000000 Dir: 1
1 0.005095 2 0.264460E-02
-1 0.006551 2 0.347281E-02
2 0.341867 2 0.822268E-02
-2 0.678703 5 0.548521E-02
3 1.901085 5 0.600426E-02
-3 4.920549 6 0.579500E-02
4 1.898228 4 0.568160E-02
-4 5.977735 2 0.800310E-02
SCF Residual 0.198401E-01 Total Iterations 28
--------------------------------------------
LR SCF Iteration: 3
Frequency: 0.100000 Eta : 0.000000 Dir: 1
1 0.005137 2 0.428482E-02
-1 0.006604 2 0.567666E-02
2 0.333655 5 0.435000E-02
-2 0.667601 5 0.377301E-02
3 1.876746 5 0.508995E-02
-3 4.862021 6 0.515285E-02
4 1.890266 4 0.629816E-02
-4 5.950846 5 0.800571E-02
SCF Residual 0.970606E-02 Total Iterations 34
--------------------------------------------
LR SCF Iteration: 4
Frequency: 0.100000 Eta : 0.000000 Dir: 1
1 0.005138 2 0.138182E-02
-1 0.006607 2 0.242388E-02
2 0.333705 2 0.669269E-02
-2 0.667825 2 0.540454E-02
3 1.876957 2 0.816471E-02
-3 4.863749 4 0.489263E-02
4 1.890287 2 0.466292E-02
-4 5.950723 2 0.607905E-02
SCF Residual 0.452806E-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 0.276464E-02
-1 0.011987 4 0.337499E-02
2 1.031681 10 0.733547E-02
-2 2.436721 13 0.775030E-02
3 0.495509 8 0.568534E-02
-3 0.985639 9 0.628986E-02
4 1.879714 10 0.616196E-02
-4 5.581306 16 0.826669E-02
SCF Residual 0.331770E-01 Total Iterations 74
--------------------------------------------
LR SCF Iteration: 2
Frequency: 0.100000 Eta : 0.000000 Dir: 2
1 0.009244 2 0.453272E-02
-1 0.012026 2 0.498890E-02
2 1.026796 4 0.638030E-02
-2 2.428954 4 0.763769E-02
3 0.494848 2 0.821067E-02
-3 0.977283 5 0.479696E-02
4 1.875356 5 0.636813E-02
-4 5.580672 2 0.894983E-02
SCF Residual 0.178921E-01 Total Iterations 26
--------------------------------------------
LR SCF Iteration: 3
Frequency: 0.100000 Eta : 0.000000 Dir: 2
1 0.009292 2 0.658314E-02
-1 0.012087 2 0.769568E-02
2 1.016423 5 0.472874E-02
-2 2.403940 6 0.511727E-02
3 0.484160 5 0.476452E-02
-3 0.962949 5 0.494557E-02
4 1.874787 2 0.860492E-02
-4 5.568605 4 0.726011E-02
SCF Residual 0.111720E-01 Total Iterations 31
--------------------------------------------
LR SCF Iteration: 4
Frequency: 0.100000 Eta : 0.000000 Dir: 2
1 0.009298 2 0.218328E-02
-1 0.012096 2 0.305283E-02
2 1.016397 2 0.512091E-02
-2 2.403766 2 0.621806E-02
3 0.484153 2 0.486428E-02
-3 0.962995 2 0.492695E-02
4 1.874621 2 0.451646E-02
-4 5.568219 2 0.655191E-02
SCF Residual 0.680437E-02 Total Iterations 16
--------------------------------------------
LR SCF Iteration: 5
Frequency: 0.100000 Eta : 0.000000 Dir: 2
1 0.009242 2 0.327480E-02
-1 0.012046 2 0.439106E-02
2 1.016511 2 0.959604E-02
-2 2.403850 2 0.979851E-02
3 0.485442 4 0.332212E-02
-3 0.963421 2 0.911392E-02
4 1.874582 2 0.636713E-02
-4 5.568245 2 0.779063E-02
SCF Residual 0.725286E-02 Total Iterations 18
--------------------------------------------
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 0.320419E-02
-1 0.000576 2 0.408266E-02
2 0.184826 7 0.438931E-02
-2 0.340851 8 0.501694E-02
3 0.272879 6 0.558951E-02
-3 0.513878 8 0.623679E-02
4 8.436690 17 0.489217E-02
-4 119.292177 36 0.823025E-02
SCF Residual 0.565059E+00 Total Iterations 86
--------------------------------------------
LR SCF Iteration: 2
Frequency: 0.100000 Eta : 0.000000 Dir: 3
1 0.000571 5 0.351952E-02
-1 0.000670 5 0.372841E-02
2 0.174426 6 0.661920E-02
-2 0.322606 7 0.667023E-02
3 0.257423 6 0.760967E-02
-3 0.486493 7 0.874418E-02
4 8.045357 14 0.780052E-02
-4 113.277726 32 0.749097E-02
SCF Residual 0.334739E+00 Total Iterations 82
--------------------------------------------
LR SCF Iteration: 3
Frequency: 0.100000 Eta : 0.000000 Dir: 3
1 0.000919 5 0.584352E-02
-1 0.001057 5 0.701749E-02
2 0.161179 7 0.558560E-02
-2 0.300403 8 0.633114E-02
3 0.237527 7 0.688504E-02
-3 0.452039 8 0.809569E-02
4 7.557120 16 0.674026E-02
-4 105.804144 33 0.665466E-02
SCF Residual 0.420786E-01 Total Iterations 89
--------------------------------------------
LR SCF Iteration: 4
Frequency: 0.100000 Eta : 0.000000 Dir: 3
1 0.000966 4 0.428555E-02
-1 0.001106 4 0.534006E-02
2 0.162531 4 0.539917E-02
-2 0.302269 4 0.617705E-02
3 0.239106 4 0.583636E-02
-3 0.454862 5 0.579910E-02
4 7.594476 6 0.749174E-02
-4 106.086788 9 0.809964E-02
SCF Residual 0.978011E-02 Total Iterations 40
--------------------------------------------
LR SCF Iteration: 5
Frequency: 0.100000 Eta : 0.000000 Dir: 3
1 0.000962 2 0.205685E-02
-1 0.001103 2 0.263892E-02
2 0.162610 2 0.347675E-02
-2 0.302392 2 0.432222E-02
3 0.239212 2 0.365833E-02
-3 0.454970 2 0.283408E-02
4 7.595747 2 0.583609E-02
-4 106.091976 2 0.726077E-02
SCF Residual 0.329378E-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 0.484284E-02
-1 0.004512 4 0.336909E-02
2 1.103480 13 0.624660E-02
-2 0.260907 8 0.665071E-02
3 10.561943 19 0.702346E-02
-3 1.363392 11 0.620790E-02
4 16.377617 20 0.682242E-02
-4 1.289680 10 0.606127E-02
SCF Residual 0.194775E+00 Total Iterations 89
--------------------------------------------
LR SCF Iteration: 2
Frequency: -0.200000 Eta : 0.000000 Dir: 1
1 0.008968 5 0.473088E-02
-1 0.005261 4 0.562873E-02
2 1.013711 10 0.661704E-02
-2 0.238305 7 0.578705E-02
3 9.894894 16 0.772527E-02
-3 1.272431 9 0.630646E-02
4 16.025571 13 0.800180E-02
-4 1.251745 7 0.691532E-02
SCF Residual 0.938124E-01 Total Iterations 71
--------------------------------------------
LR SCF Iteration: 3
Frequency: -0.200000 Eta : 0.000000 Dir: 1
1 0.009075 2 0.808583E-02
-1 0.005319 2 0.891210E-02
2 0.959641 8 0.718900E-02
-2 0.224176 6 0.522558E-02
3 9.451730 14 0.759935E-02
-3 1.211593 8 0.571342E-02
4 15.838597 10 0.745794E-02
-4 1.229741 6 0.801521E-02
SCF Residual 0.431584E-01 Total Iterations 56
--------------------------------------------
LR SCF Iteration: 4
Frequency: -0.200000 Eta : 0.000000 Dir: 1
1 0.008883 4 0.351551E-02
-1 0.005202 4 0.276375E-02
2 0.959241 2 0.902537E-02
-2 0.223952 2 0.887638E-02
3 9.440586 4 0.715139E-02
-3 1.206931 4 0.599732E-02
4 15.839219 2 0.666456E-02
-4 1.230290 3 0.577365E-02
SCF Residual 0.628965E-02 Total Iterations 25
--------------------------------------------
LR SCF Iteration: 5
Frequency: -0.200000 Eta : 0.000000 Dir: 1
1 0.008877 2 0.233012E-02
-1 0.005197 2 0.204503E-02
2 0.958979 2 0.537359E-02
-2 0.223842 2 0.461793E-02
3 9.438147 2 0.737726E-02
-3 1.206237 2 0.585480E-02
4 15.839898 2 0.606730E-02
-4 1.230524 2 0.617491E-02
SCF Residual 0.259436E-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 0.013918 4 0.579765E-02
-1 0.008160 4 0.397238E-02
2 4.821013 19 0.559207E-02
-2 0.756867 11 0.620934E-02
3 1.574780 13 0.766035E-02
-3 0.378528 8 0.759992E-02
4 14.450956 28 0.565133E-02
-4 1.292914 10 0.727670E-02
SCF Residual 0.191918E+00 Total Iterations 97
--------------------------------------------
LR SCF Iteration: 2
Frequency: -0.200000 Eta : 0.000000 Dir: 2
1 0.016105 6 0.560032E-02
-1 0.009321 5 0.503276E-02
2 4.569344 14 0.739728E-02
-2 0.721088 8 0.641535E-02
3 1.455528 10 0.769985E-02
-3 0.349423 8 0.508299E-02
4 14.051753 19 0.687987E-02
-4 1.268392 9 0.638219E-02
SCF Residual 0.739247E-01 Total Iterations 79
--------------------------------------------
LR SCF Iteration: 3
Frequency: -0.200000 Eta : 0.000000 Dir: 2
1 0.016101 2 0.637214E-02
-1 0.009315 2 0.634877E-02
2 4.510532 7 0.881874E-02
-2 0.708792 5 0.730269E-02
3 1.418060 7 0.661766E-02
-3 0.341013 4 0.623457E-02
4 14.025761 6 0.706765E-02
-4 1.262845 5 0.544708E-02
SCF Residual 0.450386E-01 Total Iterations 38
--------------------------------------------
LR SCF Iteration: 4
Frequency: -0.200000 Eta : 0.000000 Dir: 2
1 0.015823 4 0.320730E-02
-1 0.009119 4 0.261634E-02
2 4.415191 9 0.748181E-02
-2 0.694905 5 0.618800E-02
3 1.385851 7 0.490384E-02
-3 0.332469 5 0.500803E-02
4 14.010004 6 0.673971E-02
-4 1.258699 5 0.425382E-02
SCF Residual 0.164373E-01 Total Iterations 45
--------------------------------------------
LR SCF Iteration: 5
Frequency: -0.200000 Eta : 0.000000 Dir: 2
1 0.015777 2 0.370611E-02
-1 0.009086 2 0.290967E-02
2 4.415247 2 0.695710E-02
-2 0.694833 2 0.626429E-02
3 1.386062 2 0.565875E-02
-3 0.332556 2 0.397258E-02
4 14.011046 2 0.623882E-02
-4 1.259056 2 0.476344E-02
SCF Residual 0.853303E-02 Total Iterations 16
--------------------------------------------
LR SCF Iteration: 6
Frequency: -0.200000 Eta : 0.000000 Dir: 2
1 0.015699 2 0.498894E-02
-1 0.009020 2 0.443151E-02
2 4.415517 2 0.880489E-02
-2 0.694829 2 0.730500E-02
3 1.386547 2 0.793725E-02
-3 0.332877 2 0.757048E-02
4 14.013259 2 0.722252E-02
-4 1.259687 2 0.625415E-02
SCF Residual 0.302547E-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 0.650443E-02
-1 0.000490 2 0.597634E-02
2 0.511155 10 0.846677E-02
-2 0.144722 7 0.598086E-02
3 0.783227 11 0.479700E-02
-3 0.212097 7 0.432503E-02
4 218.743479 64 0.856879E-02
-4 4.847466 16 0.532574E-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 0.564177E-02
-1 0.002213 7 0.545984E-02
2 0.575776 12 0.556607E-02
-2 0.165977 8 0.663686E-02
3 0.888631 12 0.603373E-02
-3 0.246207 9 0.560289E-02
4 254.380380 60 0.817279E-02
-4 5.582070 17 0.641433E-02
SCF Residual 0.153745E+01 Total Iterations 133
--------------------------------------------
LR SCF Iteration: 3
Frequency: -0.200000 Eta : 0.000000 Dir: 3
1 0.028919 10 0.605732E-02
-1 0.019367 9 0.491808E-02
2 0.715635 14 0.577470E-02
-2 0.216619 10 0.685305E-02
3 1.124891 14 0.732462E-02
-3 0.327208 11 0.489506E-02
4 338.662041 74 0.773625E-02
-4 7.390675 20 0.608855E-02
SCF Residual 0.184989E+00 Total Iterations 162
--------------------------------------------
LR SCF Iteration: 4
Frequency: -0.200000 Eta : 0.000000 Dir: 3
1 0.030585 6 0.395317E-02
-1 0.020233 5 0.462423E-02
2 0.665541 9 0.677475E-02
-2 0.200819 7 0.530975E-02
3 1.048658 9 0.734228E-02
-3 0.302623 7 0.516144E-02
4 324.697514 45 0.811908E-02
-4 7.093289 12 0.648993E-02
SCF Residual 0.424298E-01 Total Iterations 100
--------------------------------------------
LR SCF Iteration: 5
Frequency: -0.200000 Eta : 0.000000 Dir: 3
1 0.030589 2 0.437213E-02
-1 0.020256 2 0.421375E-02
2 0.668306 5 0.413554E-02
-2 0.202078 4 0.416911E-02
3 1.051849 5 0.482698E-02
-3 0.304377 4 0.486012E-02
4 324.823856 9 0.855643E-02
-4 7.119381 6 0.438486E-02
SCF Residual 0.770978E-02 Total Iterations 37
--------------------------------------------
LR SCF Iteration: 6
Frequency: -0.200000 Eta : 0.000000 Dir: 3
1 0.030541 2 0.344546E-02
-1 0.020231 2 0.301342E-02
2 0.668334 2 0.339898E-02
-2 0.202127 2 0.368130E-02
3 1.051847 2 0.397149E-02
-3 0.304436 2 0.380615E-02
4 324.824525 2 0.602171E-02
-4 7.119669 2 0.363901E-02
SCF Residual 0.257844E-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 2006/10/31 at 10:29:29
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