[Octopus-devel] [oct-run_testsuite on i386] daily report
Heiko Appel
appel at physik.fu-berlin.de
Tue Jul 12 04:15:35 WEST 2005
Linux n11 2.6.11.6-smp-1 #1 SMP Mon Apr 11 20:30:44 CEST 2005 i686 GNU/Linux
AMD Opteron(tm) Processor 248
AMD Opteron(tm) Processor 248
MemTotal: 4073888 kB
[34m ***** Spin-orbit coupling ***** [0m
Using workdir : /tmp/tmp.dSY7cj
Using executable : /usr/bin/octopus_cmplx
Using test file : /usr/share/octopus/testsuite/so.test
Starting test run ...
Finished test run.
Eigenvalues : [ [31m FAIL [0m ]
Eigenvalues : [ [31m FAIL [0m ]
Eigenvalues : [ [31m FAIL [0m ]
Eigenvalues : [ [31m FAIL [0m ]
Eigenvalues : [ [31m FAIL [0m ]
Eigenvalues : [ [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,
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MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
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Running octopus, version 1.99devel
(build time - Tue Jul 12 02:18:01 CEST 2005)
(latest cvs changes: 2005/07/11 13:23:23 xyzanim.F90,v 1.19)
The octopus is swimming in n10 (Linux)
Calculation started on 2005/07/12 at 05:15:18
**********************************************************************
Calculation Mode: [gs] Calculation of the ground state
Boundary conditions: zero wave-functions
**********************************************************************
Info: Reading pseudopotential from file:
'/usr/share/octopus/PP/HGH/Pb.hgh'
Calculating atomic pseudo-eigenfunctions for specie Pb ....
Done.
** Warning:
** SCF *not* converged!
Warning: Floating underflow occurred
Info: Derivatives calculated in real-space
**********************************************************************
Simulation Box:
Type = sphere
Radius [b] = 5.000
Lengths [b] = ( 5.000, 5.000, 5.000)
The octopus will run in 3 dimension(s).
The octopus will treat the system as periodic in 0 dimension(s)
Main mesh:
Spacing [b] = ( 0.500, 0.500, 0.500) volume/point [b^3] = 0.12500
# inner mesh = 4169
Grid Cutoff [H] = 19.739
**********************************************************************
Info: Init Hartree
Info: Using FFTs with spherical cutoff to solve Poisson equation.
Info: FFT allocated with size ( 45, 45, 45) in slot 1
Info: Poisson Cutoff Radius [b] = 11.250000
Info: Init Exchange-Correlation
**********************************************************************
Exchange and correlation:
Exchange
Slater exchange (LDA)
Correlation
Perdew & Zunger (LDA)
[1] Perdew and Zunger, Phys. Rev. B 23, 5048 (1981)
**********************************************************************
Info: Rel. corrections: Spin-Orbit.
Info: Random generating starting wavefunctions.
Info: Unnormalized total charge = 3.761703
Info: Renormalized total charge = 4.000000
Info: Performing initial LCAO calculation.
Info: LCAO basis dimension: 8
Eigenvalues [H]
#st Eigenvalue Occupation
1 -0.357600 1.00/ 0.00
2 -0.313454 0.00/ 1.00
3 0.186082 0.30/ 0.03
4 0.197343 0.26/ 0.08
5 0.226101 0.33/ 0.00
6 0.251856 0.08/ 0.26
7 0.263117 0.03/ 0.30
8 0.271761 0.00/ 0.33
Info: Loading wave-functions
Info: Setting up Hamiltonian.
Info: SCF using complex wavefunctions.
Info: SCF mixing the density.
Info: Broyden mixing used. It can (i) boost your convergence,
(ii) do nothing special, or (iii) totally screw up the run.
Good luck!
Info: nl_operator_build: working with constant weights.
**********************************************************************
SCF CYCLE ITER # 1
etot = -2.90304815E+00 abs_ev = 2.21E-01 rel_ev = 4.82E-01
abs_dens = 1.22E-02 rel_dens = 3.05E-03
Matrix vector products: 201
Converged eigenvectors: 2
Eigenvalues [H]
#st Eigenvalue Occupation Error ( 1)
1 -0.358538 0.00/ 1.00 (9.8E-03)
2 -0.358538 1.00/ 0.00 (9.8E-03)
3 0.050735 0.16/ 0.17 (4.1E-02)
4 0.050742 0.17/ 0.16 (3.9E-02)
5 0.093958 0.11/ 0.22 (1.5E-01)
6 0.096015 0.23/ 0.10 (1.7E-01)
7 0.241139 0.32/ 0.01 (1.1E+00)
8 0.241139 0.00/ 0.33 (0.0E+00)
Total Magnetic Moment:
mx = 0.000026 my = -0.000138 mz = -0.000128
Local Magnetic Moments (sphere radius [b] = *******):
Ion mx my mz
1 Pb 0.000026 -0.000138 -0.000128
**********************************************************************
Info: FFT deallocated from slot 1
Calculation ended on 2005/07/12 at 05:15:30
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