[Octopus-devel] [oct-run_testsuite on x86_64] daily report
Heiko Appel
appel at physik.fu-berlin.de
Wed Nov 2 04:15:37 WET 2005
Linux n10 2.6.11.11-smp-1 #1 SMP Sun May 29 13:49:31 CEST 2005 x86_64 GNU/Linux
AMD Opteron(tm) Processor 248
AMD Opteron(tm) Processor 248
MemTotal: 4043592 kB
[34m ***** Cosine Potential in 1D ***** [0m
Using workdir : /tmp/tmp.shoa1x
Using executable : /usr/bin/octopus_cmplx
Using test file : /usr/share/octopus/testsuite/cosine_potential.test
Starting test run ...
Finished test run.
Bands : [ [31m FAIL [0m ]
Bands : [ [31m FAIL [0m ]
Bands : [ [31m FAIL [0m ]
Bands : [ [31m FAIL [0m ]
Bands : [ [31m FAIL [0m ]
Bands : [ [31m FAIL [0m ]
Bands : [ [31m FAIL [0m ]
Bands : [ [31m FAIL [0m ]
Bands : [ [31m FAIL [0m ]
Bands : [ [31m FAIL [0m ]
Bands : [ [31m FAIL [0m ]
Bands : [ [31m FAIL [0m ]
<><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>
___
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| | ___.--,
_.._ |0) ~ (0) | _.---'`__.-( (_.
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( ,.--'` ',__ /./; ;, '.__.'` __
_`) ) .---.__.' / | |\ \__..--"" """--.,_
`---' .'.''-._.-'`_./ /\ '. \ _.-~~~````~~~-._`-.__.'
| | .' _.-' | | \ \ '. `~---`
\ \/ .' \ \ '. '-._)
\/ / \ \ `=.__`~-.
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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
<><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>
Running octopus, version 1.99devel
(build time - Wed Nov 2 02:16:22 CET 2005)
(latest cvs changes: 2005/11/01 16:17:27 simul_box.F90,v 1.12)
The octopus is swimming in n10 (Linux)
Calculation started on 2005/11/02 at 05:15:36
**********************************************************************
Calculation Mode: [unocc] Calculation of unoccupied/virtual KS states
**********************************************************************
Info: Derivatives calculated in real-space
**********************************************************************
Octopus will run in *serial*
**********************************************************************
**********************************************************************
Simulation Box:
Type = parallelepiped
Lengths [b] = (10.000, 0.000, 0.000)
The octopus will run in 1 dimension(s).
The octopus will treat the system as periodic in 1 dimension(s)
Lattice Primitive Vectors [b]
x axis 20.000
y axis 0.000
z axis 0.000
Reciprocal Lattice Primitive Vectors [b^-1]
k_x axis 0.314
k_y axis 0.000
k_z axis 0.000
Main mesh:
Spacing [b] = ( 0.500,-1.000,-1.000) volume/point [b^3] = 0.50000
#
** Warning:
** Info: not all the occupied KS orbitals could be read from 'tmp/restart_gs'
** I will start a gs calculation.
** Warning:
** Could not load wave-functions: Starting from scratch
inner mesh = 40
# total mesh = 40
Grid Cutoff [H] = 19.739
**********************************************************************
Info: Treating the electrons as non-interacting
Info: Rel. correction: No relativistic corrections.
Info: Eigensolver type: Real-space conjugate gradients
Info: Loading wave-functions
Info: Random generating starting wavefunctions.
Info: Unnormalized total charge = 2.000000
Info: Renormalized total charge = 2.000000
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: Eigensolver type: Real-space conjugate gradients
**********************************************************************
SCF CYCLE ITER # 1
etot = INF abs_ev = 4.03E-01 rel_ev = 1.51E+00
abs_dens = 1.46E-01 rel_dens = 7.30E-02
Matrix vector products: 810
Converged eigenvectors: 0
Eigenvalues [H]
Kpoints [b^-1]
#k = 1, k = ( 0.000000, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 -0.133002 2.000000 (4.4E-04)
2 -0.006025 0.000000 (2.9E-03)
3 0.101050 0.000000 (3.5E-02)
4 0.212311 0.000000 (1.0E-02)
5 0.238053 0.000000 (8.1E-03)
#k = 2, k = ( 0.031416, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 -0.133000 2.000000 (7.4E-04)
2 -0.006076 0.000000 (3.4E-03)
3 0.102981 0.000000 (4.4E-02)
4 0.206250 0.000000 (3.2E-02)
5 0.245301 0.000000 (1.7E-02)
#k = 3, k = ( 0.062832, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 -0.132992 2.000000 (2.9E-03)
2 -0.006160 0.000000 (9.2E-03)
3 0.102937 0.000000 (2.5E-02)
4 0.197623 0.000000 (6.4E-02)
5 0.262908 0.000000 (1.5E-02)
#k = 4, k = ( 0.094248, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 -0.132985 2.000000 (2.5E-03)
2 -0.006358 0.000000 (6.6E-03)
3 0.104616 0.000000 (1.5E-02)
4 0.190785 0.000000 (7.5E-02)
5 0.283165 0.000000 (2.2E-02)
#k = 5, k = ( 0.125664, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 -0.132987 2.000000 (1.2E-03)
2 -0.006506 0.000000 (4.1E-03)
3 0.107738 0.000000 (3.9E-02)
4 0.178119 0.000000 (1.2E-02)
5 0.304060 0.000000 (3.0E-02)
#k = 6, k = ( 0.157080, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 -0.132984 2.000000 (2.0E-03)
2 -0.006463 0.000000 (1.3E-02)
3 0.114004 0.000000 (7.4E-02)
4 0.176078 0.000000 (2.6E-02)
5 0.323501 0.000000 (1.2E-02)
**********************************************************************
**********************************************************************
SCF CYCLE ITER # 2
etot = INF abs_ev = 5.40E-06 rel_ev = 2.03E-05
abs_dens = 1.02E-01 rel_dens = 5.11E-02
Matrix vector products: 793
Converged eigenvectors: 5
Eigenvalues [H]
Kpoints [b^-1]
#k = 1, k = ( 0.000000, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 -0.133002 2.000000 (5.3E-07)
2 -0.006033 0.000000 (4.2E-07)
3 0.100033 0.000000 (2.1E-06)
4 0.212160 0.000000 (6.8E-06)
5 0.238671 0.000000 (5.9E-09)
#k = 2, k = ( 0.031416, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 -0.133000 2.000000 (3.8E-06)
2 -0.006086 0.000000 (1.7E-05)
3 0.100619 0.000000 (2.2E-04)
4 0.205423 0.000000 (9.3E-04)
5 0.247193 0.000000 (1.6E-05)
#k = 3, k = ( 0.062832, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 -0.132996 2.000000 (8.2E-06)
2 -0.006223 0.000000 (1.1E-04)
3 0.102225 0.000000 (5.6E-04)
4 0.194421 0.000000 (8.3E-04)
5 0.263675 0.000000 (5.7E-05)
#k = 4, k = ( 0.094248, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 -0.132992 2.000000 (1.7E-05)
2 -0.006391 0.000000 (8.8E-05)
3 0.104378 0.000000 (3.9E-04)
4 0.184814 0.000000 (4.4E-04)
5 0.282858 0.000000 (1.9E-04)
#k = 5, k = ( 0.125664, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 -0.132988 2.000000 (3.6E-06)
2 -0.006526 0.000000 (4.1E-05)
3 0.106291 0.000000 (6.1E-04)
4 0.178297 0.000000 (2.2E-05)
5 0.303717 0.000000 (2.2E-04)
#k = 6, k = ( 0.157080, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 -0.132986 2.000000 (3.1E-06)
2 -0.006577 0.000000 (7.2E-07)
3 0.107071 0.000000 (1.2E-04)
4 0.175968 0.000000 (8.8E-07)
5 0.323836 0.000000 (2.2E-05)
**********************************************************************
**********************************************************************
SCF CYCLE ITER # 3
etot = INF abs_ev = 1.30E-10 rel_ev = 4.90E-10
abs_dens = 2.53E-05 rel_dens = 1.27E-05
Matrix vector products: 516
Converged eigenvectors: 19
Eigenvalues [H]
Kpoints [b^-1]
#k = 1, k = ( 0.000000, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 -0.133002 2.000000 (7.7E-07)
2 -0.006033 0.000000 (2.7E-07)
3 0.100033 0.000000 (5.6E-07)
4 0.212160 0.000000 (2.6E-07)
5 0.238671 0.000000 (5.9E-09)
#k = 2, k = ( 0.031416, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 -0.133000 2.000000 (9.0E-07)
2 -0.006086 0.000000 (7.7E-07)
3 0.100619 0.000000 (7.5E-07)
4 0.205422 0.000000 (1.8E-05)
5 0.247193 0.000000 (2.8E-08)
#k = 3, k = ( 0.062832, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 -0.132996 2.000000 (9.6E-07)
2 -0.006223 0.000000 (1.3E-06)
3 0.102225 0.000000 (5.6E-06)
4 0.194420 0.000000 (6.5E-06)
5 0.263675 0.000000 (2.0E-06)
#k = 4, k = ( 0.094248, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 -0.132992 2.000000 (9.1E-07)
2 -0.006391 0.000000 (1.1E-06)
3 0.104378 0.000000 (6.2E-06)
4 0.184814 0.000000 (3.5E-06)
5 0.282858 0.000000 (1.2E-06)
#k = 5, k = ( 0.125664, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 -0.132988 2.000000 (7.6E-07)
2 -0.006526 0.000000 (8.0E-07)
3 0.106291 0.000000 (7.1E-06)
4 0.178297 0.000000 (2.9E-08)
5 0.303717 0.000000 (1.5E-06)
#k = 6, k = ( 0.157080, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 -0.132986 2.000000 (8.6E-07)
2 -0.006577 0.000000 (3.6E-07)
3 0.107071 0.000000 (5.0E-07)
4 0.175968 0.000000 (7.0E-07)
5 0.323836 0.000000 (6.6E-07)
**********************************************************************
**********************************************************************
SCF CYCLE ITER # 4
etot = INF abs_ev = 2.33E-13 rel_ev = 8.74E-13
abs_dens = 3.33E-06 rel_dens = 1.66E-06
Matrix vector products: 143
Converged eigenvectors: 30
Eigenvalues [H]
Kpoints [b^-1]
#k = 1, k = ( 0.000000, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 -0.133002 2.000000 (7.0E-07)
2 -0.006033 0.000000 (2.7E-07)
3 0.100033 0.000000 (3.5E-07)
4 0.212160 0.000000 (4.0E-07)
5 0.238671 0.000000 (5.9E-09)
#k = 2, k = ( 0.031416, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 -0.133000 2.000000 (6.1E-07)
2 -0.006086 0.000000 (6.3E-07)
3 0.100619 0.000000 (5.9E-07)
4 0.205422 0.000000 (8.7E-07)
5 0.247193 0.000000 (2.8E-08)
#k = 3, k = ( 0.062832, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 -0.132996 2.000000 (6.6E-07)
2 -0.006223 0.000000 (9.3E-07)
3 0.102225 0.000000 (7.2E-07)
4 0.194420 0.000000 (9.2E-07)
5 0.263675 0.000000 (5.1E-07)
#k = 4, k = ( 0.094248, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 -0.132992 2.000000 (6.0E-07)
2 -0.006391 0.000000 (7.9E-07)
3 0.104378 0.000000 (9.9E-07)
4 0.184814 0.000000 (8.2E-07)
5 0.282858 0.000000 (4.1E-07)
#k = 5, k = ( 0.125664, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 -0.132988 2.000000 (5.3E-07)
2 -0.006526 0.000000 (6.8E-07)
3 0.106291 0.000000 (8.3E-07)
4 0.178297 0.000000 (2.9E-08)
5 0.303717 0.000000 (5.9E-07)
#k = 6, k = ( 0.157080, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 -0.132986 2.000000 (3.5E-07)
2 -0.006577 0.000000 (2.1E-07)
3 0.107071 0.000000 (6.3E-07)
4 0.175968 0.000000 (5.6E-07)
5 0.323836 0.000000 (8.0E-08)
**********************************************************************
**********************************************************************
SCF CYCLE ITER # 5
etot = INF abs_ev = 1.05E-13 rel_ev = 3.95E-13
abs_dens = 3.20E-08 rel_dens = 1.60E-08
Matrix vector products: 60
Converged eigenvectors: 30
Eigenvalues [H]
Kpoints [b^-1]
#k = 1, k = ( 0.000000, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 -0.133002 2.000000 (4.5E-07)
2 -0.006033 0.000000 (2.6E-07)
3 0.100033 0.000000 (3.2E-07)
4 0.212160 0.000000 (1.2E-07)
5 0.238671 0.000000 (5.9E-09)
#k = 2, k = ( 0.031416, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 -0.133000 2.000000 (5.0E-07)
2 -0.006086 0.000000 (4.2E-07)
3 0.100619 0.000000 (5.5E-07)
4 0.205422 0.000000 (7.9E-07)
5 0.247193 0.000000 (2.8E-08)
#k = 3, k = ( 0.062832, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 -0.132996 2.000000 (5.2E-07)
2 -0.006223 0.000000 (6.7E-07)
3 0.102225 0.000000 (6.0E-07)
4 0.194420 0.000000 (8.8E-07)
5 0.263675 0.000000 (5.0E-07)
#k = 4, k = ( 0.094248, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 -0.132992 2.000000 (5.1E-07)
** Warning:
** Randomizing wavefunction: #dim, #ist, #ik = 1 6 1
** Warning:
** Randomizing wavefunction: #dim, #ist, #ik = 1 7 1
** Warning:
** Randomizing wavefunction: #dim, #ist, #ik = 1 8 1
** Warning:
** Randomizing wavefunction: #dim, #ist, #ik = 1 9 1
** Warning:
** Randomizing wavefunction: #dim, #ist, #ik = 1 6 2
** Warning:
** Randomizing wavefunction: #dim, #ist, #ik = 1 7 2
** Warning:
** Randomizing wavefunction: #dim, #ist, #ik = 1 8 2
** Warning:
** Randomizing wavefunction: #dim, #ist, #ik = 1 9 2
** Warning:
** Randomizing wavefunction: #dim, #ist, #ik = 1 6 3
** Warning:
** Randomizing wavefunction: #dim, #ist, #ik = 1 7 3
** Warning:
** Randomizing wavefunction: #dim, #ist, #ik = 1 8 3
** Warning:
** Randomizing wavefunction: #dim, #ist, #ik = 1 9 3
** Warning:
** Randomizing wavefunction: #dim, #ist, #ik = 1 6 4
** Warning:
** Randomizing wavefunction: #dim, #ist, #ik = 1 7 4
** Warning:
** Randomizing wavefunction: #dim, #ist, #ik = 1 8 4
** Warning:
** Randomizing wavefunction: #dim, #ist, #ik = 1 9 4
** Warning:
** Randomizing wavefunction: #dim, #ist, #ik = 1 6 5
** Warning:
** Randomizing wavefunction: #dim, #ist, #ik = 1 7 5
** Warning:
** Randomizing wavefunction: #dim, #ist, #ik = 1 8 5
** Warning:
** Randomizing wavefunction: #dim, #ist, #ik = 1 9 5
** Warning:
** Randomizing wavefunction: #dim, #ist, #ik = 1 6 6
** Warning:
** Randomizing wavefunction: #dim, #ist, #ik = 1 7 6
** Warning:
** Randomizing wavefunction: #dim, #ist, #ik = 1 8 6
** Warning:
** Randomizing wavefunction: #dim, #ist, #ik = 1 9 6
** Warning:
** Cannot do LCAO initial calculation because there are not enough atomic orbitals.
Attempt to DEALLOCATE an undefined pointer
Program terminated by fatal error
2 -0.006391 0.000000 (6.3E-07)
3 0.104378 0.000000 (7.4E-07)
4 0.184814 0.000000 (6.2E-07)
5 0.282858 0.000000 (3.5E-07)
#k = 5, k = ( 0.125664, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 -0.132988 2.000000 (4.6E-07)
2 -0.006526 0.000000 (5.5E-07)
3 0.106291 0.000000 (6.2E-07)
4 0.178297 0.000000 (2.9E-08)
5 0.303717 0.000000 (4.6E-07)
#k = 6, k = ( 0.157080, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 -0.132986 2.000000 (3.0E-07)
2 -0.006577 0.000000 (1.5E-07)
3 0.107071 0.000000 (4.2E-07)
4 0.175968 0.000000 (5.4E-07)
5 0.323836 0.000000 (5.2E-08)
**********************************************************************
Info: SCF converged in 5 iterations
Info: Eigensolver type: Real-space conjugate gradients
Info: Setting up Hamiltonian.
Info: not all the unoccupied KS orbitals could be read from 'tmp/restart_gs'
I will perform a LCAO calculation to get reasonable starting points.
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