[Octopus-notify] [oct-run_testsuite on x86_64] daily report - 2006-08-23
Heiko Appel
appel at physik.fu-berlin.de
Wed Aug 23 11:59:42 WEST 2006
Total run-time of the testsuite: 00:50:09
[34m ***** Linear Response Polarizabilities ***** [0m
Using workdir : /tmp/octopus.5Z5nJX
Using executable : /usr/bin/octopus-nag-5.0
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.5Z5nJX; /usr/bin/octopus-nag-5.0 > out 2>&1
Finished test run.
TotalEnergy : [ [32m OK [0m ]
Eigenvalues : [ [32m OK [0m ]
Using input file : /usr/share/octopus/testsuite/finite_systems_3d/14-h2o_pol_lr.02_h2o_static_pol.inp
Starting test run ...
Executing: cd /tmp/octopus.5Z5nJX; /usr/bin/octopus-nag-5.0 > out 2>&1
Finished test run.
Polarizability 11: [ [32m OK [0m ]
Mean polarizability : [ [32m OK [0m ]
Hyperpolarizability : [ [31m FAIL [0m ]
Using input file : /usr/share/octopus/testsuite/finite_systems_3d/14-h2o_pol_lr.03_h2o_dyn_pol.inp
Starting test run ...
Executing: cd /tmp/octopus.5Z5nJX; /usr/bin/octopus-nag-5.0 > out 2>&1
Finished test run.
Polarizability w=0.0: [ [32m OK [0m ]
Polarizability w=0.1: [ [32m OK [0m ]
Using input file : /usr/share/octopus/testsuite/finite_systems_3d/14-h2o_pol_lr.04_h2o_dyn_pol_cmplx.inp
Starting test run ...
Executing: cd /tmp/octopus.5Z5nJX; /usr/bin/octopus-nag-5.0 > out 2>&1
Finished test run.
Complex polarizability w=0.0: [ [32m OK [0m ]
Complex polarizability 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
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Running octopus, version 2.1pre1
build time - Wed Aug 23 00:16:46 CEST 2006
svn revision:
Compiler: f95
Compiler flags: No flags information available.
The octopus is swimming in n41 (Linux)
Calculation started on 2006/08/23 at 12:59:01
************************** 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)
Correlation
Perdew & Zunger (LDA)
[1] Perdew and Zunger, Phys. Rev. B 23, 5048 (1981)
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: Biconjugated Gradients Stabilized
**********************************************************************
*************************** Linear Reponse ***************************
Linear Solver: Biconjugated Gradients Stabilized
**********************************************************************
*************************** Linear Reponse ***************************
Linear Solver: Biconjugated Gradients Stabilized
**********************************************************************
*************************** Linear Reponse ***************************
Linear Solver: Biconjugated Gradients Stabilized
**********************************************************************
*************************** Linear Reponse ***************************
Linear Solver: Biconjugated Gradients Stabilized
**********************************************************************
*************************** Linear Reponse ***************************
Linear Solver: Biconjugated Gradients Stabilized
**********************************************************************
********** Loading restart information for linear response ***********
All the needed files were succesfully read.
**********************************************************************
********** Loading restart information for linear response ***********
All the needed files were succesfully read.
**********************************************************************
********** Loading restart information for linear response ***********
All the needed files were succesfully read.
**********************************************************************
********** Loading restart information for linear response ***********
All the needed files were succesfully read.
**********************************************************************
********** Loading restart information for linear response ***********
All the needed files were succesfully read.
**********************************************************************
********** Loading restart information for linear response ***********
All the need
** Warning:
** Warning: File linear/alpha found. New information will be appended
** Warning:
** Warning: File linear/cross_section_tensor already exists. New information will be appended
ed files were succesfully read.
**********************************************************************
****************** Linear Reponse Polarizabilities *******************
Wavefunctions type: Real
Hamiltonian variation: V_ext + hartree + fxc
Calculating polarizability tensor for 2 frequencies.
**********************************************************************
Info: Calculating polarizabilities.
Info: Calculating response for direction 1 and frequency 0.000
Input: [TypeOfMixing = broyden]
Could not load restart density for frequency 0.0000
--------------------------------------------
LR SCF Iteration: 1
Frequency: 0.000000 Eta : 0.010000 Dir: 1
1 0.005747 1 0.793925E-02
-1 0.005950 2 0.199964E-02
2 0.453274 3 0.839803E-02
-2 0.457605 4 0.656711E-02
3 2.826328 6 0.755100E-02
-3 2.836661 6 0.890190E-02
4 3.070016 5 0.941406E-02
-4 3.080058 6 0.585495E-02
SCF Residual 0.420839E-01 Total Iterations 33
--------------------------------------------
LR SCF Iteration: 2
Frequency: 0.000000 Eta : 0.010000 Dir: 1
1 0.005737 1 0.361675E-02
-1 0.005783 1 0.262427E-02
2 0.458505 2 0.467879E-02
-2 0.464115 2 0.501637E-02
3 2.850743 2 0.627590E-02
-3 2.857742 2 0.771574E-02
4 3.070893 1 0.835846E-02
-4 3.090106 2 0.565146E-02
SCF Residual 0.233293E-01 Total Iterations 13
--------------------------------------------
LR SCF Iteration: 3
Frequency: 0.000000 Eta : 0.010000 Dir: 1
1 0.005692 1 0.523973E-02
-1 0.005668 1 0.368183E-02
2 0.466485 1 0.990565E-02
-2 0.469268 2 0.442373E-02
3 2.886708 2 0.756738E-02
-3 2.890785 2 0.775725E-02
4 3.087662 2 0.466303E-02
-4 3.103747 2 0.578241E-02
SCF Residual 0.752992E-02 Total Iterations 13
--------------------------------------------
LR SCF Iteration: 4
Frequency: 0.000000 Eta : 0.010000 Dir: 1
1 0.005686 1 0.220917E-02
-1 0.005664 1 0.183449E-02
2 0.466726 1 0.597218E-02
-2 0.469651 1 0.495058E-02
3 2.889553 1 0.751029E-02
-3 2.894995 1 0.548256E-02
4 3.090978 1 0.715545E-02
-4 3.104123 1 0.453037E-02
SCF Residual 0.443951E-02 Total Iterations 8
--------------------------------------------
Info: SCF for response converged in 4 iterations
Info: Calculating response for direction 2 and frequency 0.000
Input: [TypeOfMixing = broyden]
Could not load restart density for frequency 0.0000
--------------------------------------------
LR SCF Iteration: 1
Frequency: 0.000000 Eta : 0.010000 Dir: 2
1 0.010515 2 0.403795E-02
-1 0.010818 2 0.277519E-02
2 1.464973 5 0.913149E-02
-2 1.477125 6 0.768292E-02
3 0.656774 4 0.598663E-02
-3 0.660783 4 0.633444E-02
4 2.973035 5 0.674915E-02
-4 2.983840 6 0.852502E-02
SCF Residual 0.443062E-01 Total Iterations 34
--------------------------------------------
LR SCF Iteration: 2
Frequency: 0.000000 Eta : 0.010000 Dir: 2
1 0.010424 1 0.401168E-02
-1 0.010619 1 0.510797E-02
2 1.476680 2 0.773203E-02
-2 1.487341 2 0.565803E-02
3 0.664544 2 0.817507E-02
-3 0.668032 2 0.545682E-02
4 2.982113 2 0.842682E-02
-4 2.990055 2 0.634875E-02
SCF Residual 0.192934E-01 Total Iterations 14
--------------------------------------------
LR SCF Iteration: 3
Frequency: 0.000000 Eta : 0.010000 Dir: 2
1 0.010378 1 0.461708E-02
-1 0.010544 1 0.554356E-02
2 1.487418 2 0.765046E-02
-2 1.492367 1 0.752748E-02
3 0.665201 1 0.831971E-02
-3 0.671468 1 0.995330E-02
4 2.984087 1 0.767431E-02
-4 2.996826 2 0.483040E-02
SCF Residual 0.824126E-02 Total Iterations 10
--------------------------------------------
LR SCF Iteration: 4
Frequency: 0.000000 Eta : 0.010000 Dir: 2
1 0.010358 1 0.428038E-02
-1 0.010507 1 0.515884E-02
2 1.488547 1 0.990027E-02
-2 1.494416 1 0.892041E-02
3 0.679237 2 0.514427E-02
-3 0.672039 1 0.893267E-02
4 2.989721 2 0.746272E-02
-4 2.997653 1 0.828147E-02
SCF Residual 0.469538E-02 Total Iterations 10
--------------------------------------------
Info: SCF for response converged in 4 iterations
Info: Calculating response for direction 3 and frequency 0.000
Input: [TypeOfMixing = broyden]
Could not load restart density for frequency 0.0000
--------------------------------------------
LR SCF Iteration: 1
Frequency: 0.000000 Eta : 0.010000 Dir: 3
1 0.000991 1 0.374435E-02
-1 0.001068 1 0.440508E-02
2 0.214806 2 0.918503E-02
-2 0.218479 3 0.627361E-02
3 0.320170 3 0.826377E-02
-3 0.323683 3 0.882320E-02
4 17.395036 11 0.858362E-02
-4 17.445022 12 0.900962E-02
SCF Residual 0.534518E+00 Total Iterations 36
--------------------------------------------
LR SCF Iteration: 2
Frequency: 0.000000 Eta : 0.010000 Dir: 3
1 0.000687 2 0.628819E-02
-1 0.000706 2 0.659141E-02
2 0.225611 3 0.592154E-02
-2 0.228884 3 0.558102E-02
3 0.335967 3 0.740088E-02
-3 0.338899 3 0.762464E-02
4 17.944394 7 0.963485E-02
-4 18.006576 7 0.857444E-02
SCF Residual 0.339421E+00 Total Iterations 30
--------------------------------------------
LR SCF Iteration: 3
Frequency: 0.000000 Eta : 0.010000 Dir: 3
1 0.000466 3 0.369958E-02
-1 0.000473 3 0.350060E-02
2 0.243206 3 0.997256E-02
-2 0.244612 3 0.984329E-02
3 0.364755 3 0.910183E-02
-3 0.369622 4 0.484868E-02
4 19.439251 11 0.879450E-02
-4 19.438552 11 0.869948E-02
SCF Residual 0.462244E-01 Total Iterations 41
--------------------------------------------
LR SCF Iteration: 4
Frequency: 0.000000 Eta : 0.010000 Dir: 3
1 0.000535 1 0.630933E-02
-1 0.000536 1 0.694694E-02
2 0.243350 1 0.932078E-02
-2 0.244498 1 0.845076E-02
3 0.364224 2 0.445065E-02
-3 0.367082 1 0.883222E-02
4 19.376216 3 0.709584E-02
-4 19.375710 3 0.822354E-02
SCF Residual 0.190008E-01 Total Iterations 13
--------------------------------------------
LR SCF Iteration: 5
Frequency: 0.000000 Eta : 0.010000 Dir: 3
1 0.000529 1 0.855924E-02
-1 0.000532 1 0.920152E-02
2 0.243384 1 0.740594E-02
-2 0.244483 1 0.746000E-02
3 0.364229 1 0.343113E-02
-3 0.366923 1 0.553930E-02
4 19.373931 2 0.489373E-02
-4 19.375201 1 0.823366E-02
SCF Residual 0.477206E-02 Total Iterations 9
--------------------------------------------
LR SCF Iteration: 6
Frequency: 0.000000 Eta : 0.010000 Dir: 3
1 0.000532 1 0.420053E-02
-1 0.000533 1 0.450131E-02
2 0.243442 1 0.453930E-02
-2 0.244501 1 0.408542E-02
3 0.364267 1 0.184472E-02
-3 0.366850 1 0.285180E-02
4 19.374292 1 0.645903E-02
-4 19.375214 1 0.798697E-02
SCF Residual 0.288016E-02 Total Iterations 8
--------------------------------------------
Info: SCF for response converged in 6 iterations
Info: Calculating response for direction 1 and frequency 0.100
Input: [TypeOfMixing = broyden]
Could not load restart density for frequency 0.1000
--------------------------------------------
LR SCF Iteration: 1
Frequency: 0.100000 Eta : 0.010000 Dir: 1
1 0.005055 2 0.237377E-02
-1 0.006388 2 0.237912E-02
2 0.346321 3 0.821247E-02
-2 0.688414 4 0.591061E-02
3 1.929347 5 0.633459E-02
-3 4.969636 7 0.843382E-02
4 1.912469 5 0.617164E-02
-4 5.981284 6 0.674772E-02
SCF Residual 0.443413E-01 Total Iterations 34
--------------------------------------------
LR SCF Iteration: 2
Frequency: 0.100000 Eta : 0.010000 Dir: 1
1 0.005119 1 0.175377E-02
-1 0.006541 1 0.379861E-02
2 0.342578 2 0.537753E-02
-2 0.679982 2 0.553285E-02
3 1.910006 2 0.524868E-02
-3 4.939061 2 0.947007E-02
4 1.908421 1 0.966989E-02
-4 5.966300 2 0.615635E-02
SCF Residual 0.242033E-01 Total Iterations 13
--------------------------------------------
LR SCF Iteration: 3
Frequency: 0.100000 Eta : 0.010000 Dir: 1
1 0.005232 1 0.193788E-02
-1 0.006626 1 0.476198E-02
2 0.335493 2 0.708468E-02
-2 0.671727 2 0.563814E-02
3 1.884931 2 0.704664E-02
-3 4.882967 2 0.615182E-02
4 1.902789 2 0.688346E-02
-4 5.943640 2 0.635377E-02
SCF Residual 0.803413E-02 Total Iterations 14
--------------------------------------------
LR SCF Iteration: 4
Frequency: 0.100000 Eta : 0.010000 Dir: 1
1 0.005234 1 0.117079E-02
-1 0.006641 1 0.296651E-02
2 0.335344 1 0.330168E-02
-2 0.671007 1 0.493950E-02
3 1.883121 1 0.494438E-02
-3 4.871209 2 0.415869E-02
4 1.900824 1 0.688983E-02
-4 5.941715 1 0.511755E-02
SCF Residual 0.496024E-02 Total Iterations 9
--------------------------------------------
Info: SCF for response converged in 4 iterations
Info: Calculating response for direction 2 and frequency 0.100
Input: [TypeOfMixing = broyden]
Could not load restart density for frequency 0.1000
--------------------------------------------
LR SCF Iteration: 1
Frequency: 0.100000 Eta : 0.010000 Dir: 2
1 0.009174 2 0.237953E-02
-1 0.011737 2 0.289440E-02
2 1.037678 5 0.440579E-02
-2 2.439177 8 0.680322E-02
3 0.499999 3 0.688478E-02
-3 0.987020 4 0.808354E-02
4 1.886697 5 0.534942E-02
-4 5.575566 7 0.771278E-02
SCF Residual 0.424936E-01 Total Iterations 36
--------------------------------------------
LR SCF Iteration: 2
Frequency: 0.100000 Eta : 0.010000 Dir: 2
1 0.009276 1 0.426325E-02
-1 0.011992 1 0.553157E-02
2 1.031512 2 0.575834E-02
-2 2.427064 2 0.642105E-02
3 0.494314 2 0.452682E-02
-3 0.978979 2 0.856957E-02
4 1.881813 2 0.647332E-02
-4 5.565354 2 0.690231E-02
SCF Residual 0.204449E-01 Total Iterations 14
--------------------------------------------
LR SCF Iteration: 3
Frequency: 0.100000 Eta : 0.010000 Dir: 2
1 0.009303 1 0.426961E-02
-1 0.012031 1 0.445959E-02
2 1.023178 2 0.613171E-02
-2 2.418200 1 0.933108E-02
3 0.486880 2 0.394978E-02
-3 0.976828 1 0.934888E-02
4 1.877920 2 0.665263E-02
-4 5.562100 1 0.861017E-02
SCF Residual 0.830061E-02 Total Iterations 11
--------------------------------------------
LR SCF Iteration: 4
Frequency: 0.100000 Eta : 0.010000 Dir: 2
1 0.009325 1 0.453766E-02
-1 0.012073 1 0.530415E-02
2 1.021149 1 0.559085E-02
-2 2.415432 1 0.898765E-02
3 0.485813 1 0.716638E-02
-3 0.970696 2 0.833617E-02
4 1.876040 1 0.675320E-02
-4 5.561071 1 0.987638E-02
SCF Residual 0.438359E-02 Total Iterations 9
--------------------------------------------
Info: SCF for response converged in 4 iterations
Info: Calculating response for direction 3 and frequency 0.100
Input: [TypeOfMixing = broyden]
Could not load restart density for frequency 0.1000
--------------------------------------------
LR SCF Iteration: 1
Frequency: 0.100000 Eta : 0.010000 Dir: 3
1 0.000526 1 0.352494E-02
-1 0.000552 1 0.623739E-02
2 0.186150 3 0.511404E-02
-2 0.338638 3 0.980777E-02
3 0.275171 2 0.951159E-02
-3 0.513692 4 0.752313E-02
4 8.448867 9 0.786683E-02
-4 116.228888 29 0.897769E-02
SCF Residual 0.541283E+00 Total Iterations 52
--------------------------------------------
LR SCF Iteration: 2
Frequency: 0.100000 Eta : 0.010000 Dir: 3
1 0.000599 2 0.621950E-02
-1 0.000679 2 0.685992E-02
2 0.176753 3 0.530034E-02
-2 0.324083 3 0.601655E-02
3 0.260301 3 0.538630E-02
-3 0.491623 3 0.694782E-02
4 8.180129 6 0.881381E-02
-4 112.527953 13 0.984072E-02
SCF Residual 0.333955E+00 Total Iterations 35
--------------------------------------------
LR SCF Iteration: 3
Frequency: 0.100000 Eta : 0.010000 Dir: 3
1 0.000984 3 0.384869E-02
-1 0.001117 3 0.356168E-02
2 0.164190 3 0.753139E-02
-2 0.306039 3 0.937235E-02
3 0.241795 3 0.897105E-02
-3 0.459569 3 0.911111E-02
4 Warning: Floating underflow occurred
7.647758 8 0.860314E-02
-4 103.245681 20 0.964896E-02
SCF Residual 0.468081E-01 Total Iterations 46
--------------------------------------------
LR SCF Iteration: 4
Frequency: 0.100000 Eta : 0.010000 Dir: 3
1 0.000891 1 0.517164E-02
-1 0.001044 1 0.991109E-02
2 0.164538 2 0.427760E-02
-2 0.306195 2 0.503558E-02
3 0.242101 1 0.887724E-02
-3 0.460070 2 0.548428E-02
4 7.672437 3 0.631669E-02
-4 103.596291 4 0.865250E-02
SCF Residual 0.207749E-01 Total Iterations 16
--------------------------------------------
LR SCF Iteration: 5
Frequency: 0.100000 Eta : 0.010000 Dir: 3
1 0.000968 1 0.750529E-02
-1 0.001062 1 0.861398E-02
2 0.164675 1 0.297880E-02
-2 0.306339 1 0.355621E-02
3 0.242196 1 0.873422E-02
-3 0.460230 1 0.320367E-02
4 7.673037 1 0.853333E-02
-4 103.669814 2 0.775008E-02
SCF Residual 0.518689E-02 Total Iterations 9
--------------------------------------------
LR SCF Iteration: 6
Frequency: 0.100000 Eta : 0.010000 Dir: 3
1 0.000968 1 0.405049E-02
-1 0.001076 1 0.694867E-02
2 0.164659 1 0.129444E-02
-2 0.306297 1 0.177246E-02
3 0.242194 1 0.300625E-02
-3 0.460191 1 0.187508E-02
4 7.672834 1 0.732224E-02
-4 103.684053 1 0.891425E-02
SCF Residual 0.391964E-02 Total Iterations 8
--------------------------------------------
Info: SCF for response converged in 6 iterations
Info: FFT deallocated from slot 1
Calculation ended on 2006/08/23 at 12:59:09
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