[Octopus-devel] [oct-run_testsuite on x86_64] daily report
Heiko Appel
appel at physik.fu-berlin.de
Sat Nov 5 04:15:36 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 ***** Free Electron Bands in 1D ***** [0m
Using workdir : /tmp/tmp.MlPsg4
Using executable : /usr/bin/octopus_cmplx
Using test file : /usr/share/octopus/testsuite/free_electrons.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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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 - Sat Nov 5 02:16:02 CET 2005)
(latest cvs changes: 2005/11/04 17:26:12 run.F90,v 1.122)
The octopus is swimming in n10 (Linux)
Calculation started on 2005/11/05 at 05:15:32
**********************************************************************
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
# inn
** 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
er 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 = 4.95E-01 rel_ev = 3.71E+01
abs_dens = 5.38E-01 rel_dens = 2.69E-01
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 0.000141 2.000000 (6.3E-03)
2 0.049253 0.000000 (9.8E-03)
3 0.049374 0.000000 (8.2E-03)
4 0.197389 0.000000 (7.4E-04)
5 0.197416 0.000000 (6.2E-03)
#k = 2, k = ( 0.031416, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 0.001694 2.000000 (2.5E-02)
2 0.045642 0.000000 (3.7E-02)
3 0.054181 0.000000 (1.2E-02)
4 0.178723 0.000000 (3.1E-02)
5 0.217676 0.000000 (1.9E-02)
#k = 3, k = ( 0.062832, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 0.005227 2.000000 (3.7E-02)
2 0.035512 0.000000 (5.6E-02)
3 0.068749 0.000000 (3.9E-02)
4 0.158747 0.000000 (2.5E-02)
5 0.238573 0.000000 (3.2E-02)
#k = 4, k = ( 0.094248, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 0.008878 2.000000 (3.3E-02)
2 0.022728 0.000000 (4.1E-02)
3 0.090677 0.000000 (7.8E-02)
4 0.140026 0.000000 (2.4E-02)
5 0.258072 0.000000 (3.7E-02)
#k = 5, k = ( 0.125664, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 0.011355 2.000000 (1.9E-02)
2 0.016372 0.000000 (3.5E-02)
3 0.098391 0.000000 (3.6E-02)
4 0.124161 0.000000 (1.4E-02)
5 0.285118 0.000000 (4.5E-02)
#k = 6, k = ( 0.157080, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 0.012346 2.000000 (3.8E-03)
2 0.013747 0.000000 (2.7E-02)
3 0.109980 0.000000 (1.0E-02)
4 0.110858 0.000000 (5.0E-03)
5 0.308420 0.000000 (1.3E-03)
**********************************************************************
**********************************************************************
SCF CYCLE ITER # 2
etot = INF abs_ev = 4.87E-03 rel_ev = 5.74E-01
abs_dens = 4.74E-01 rel_dens = 2.37E-01
Matrix vector products: 747
Converged eigenvectors: 9
Eigenvalues [H]
Kpoints [b^-1]
#k = 1, k = ( 0.000000, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 0.000000 2.000000 (8.6E-07)
2 0.049348 0.000000 (5.8E-07)
3 0.049348 0.000000 (2.1E-07)
4 0.197392 0.000000 (2.5E-07)
5 0.197392 0.000000 (6.1E-08)
#k = 2, k = ( 0.031416, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 0.000500 2.000000 (1.8E-03)
2 0.040000 0.000000 (4.9E-03)
3 0.059699 0.000000 (5.6E-04)
4 0.178136 0.000000 (1.2E-03)
5 0.217622 0.000000 (6.6E-04)
#k = 3, k = ( 0.062832, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 0.002041 2.000000 (6.2E-03)
2 0.031592 0.000000 (5.8E-03)
3 0.071025 0.000000 (1.7E-03)
4 0.159885 0.000000 (6.2E-04)
5 0.238839 0.000000 (1.1E-03)
#k = 4, k = ( 0.094248, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 0.004541 2.000000 (8.9E-03)
2 0.024185 0.000000 (2.6E-03)
3 0.083352 0.000000 (4.5E-03)
4 0.142614 0.000000 (4.5E-04)
5 0.261039 0.000000 (1.7E-03)
#k = 5, k = ( 0.125664, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 0.007965 2.000000 (7.9E-03)
2 0.017755 0.000000 (9.2E-04)
3 0.096707 0.000000 (2.4E-03)
4 0.126326 0.000000 (7.5E-04)
5 0.284232 0.000000 (1.9E-03)
#k = 6, k = ( 0.157080, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 0.012337 1.000027 (8.6E-07)
2 0.012337 0.999973 (1.5E-05)
3 0.111033 0.000000 (1.0E-08)
4 0.111033 0.000000 (5.9E-07)
5 0.308425 0.000000 (1.3E-07)
**********************************************************************
**********************************************************************
SCF CYCLE ITER # 3
etot = INF abs_ev = 9.49E-05 rel_ev = 1.13E-02
abs_dens = 9.24E-02 rel_dens = 4.62E-02
Matrix vector products: 576
Converged eigenvectors: 11
Eigenvalues [H]
Kpoints [b^-1]
#k = 1, k = ( 0.000000, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 0.000000 2.000000 (8.2E-07)
2 0.049348 0.000000 (2.8E-08)
3 0.049348 0.000000 (1.0E-08)
4 0.197392 0.000000 (1.6E-09)
5 0.197392 0.000000 (1.4E-07)
#k = 2, k = ( 0.031416, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 0.000494 2.000000 (1.4E-04)
2 0.039972 0.000000 (5.5E-04)
3 0.059711 0.000000 (4.4E-05)
4 0.178146 0.000000 (8.9E-05)
5 0.217625 0.000000 (3.0E-08)
#k = 3, k = ( 0.062832, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 0.001975 2.000000 (7.5E-04)
2 0.031582 0.000000 (1.7E-04)
3 0.071061 0.000000 (1.1E-04)
4 0.159888 0.000000 (1.3E-05)
5 0.238844 0.000000 (1.7E-04)
#k = 4, k = ( 0.094248, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 0.004442 2.000000 (1.5E-04)
2 0.024180 0.000000 (1.0E-04)
3 0.083398 0.000000 (7.9E-05)
4 0.142616 0.000000 (4.2E-05)
5 0.261051 0.000000 (2.9E-05)
#k = 5, k = ( 0.125664, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 0.007900 2.000000 (1.6E-03)
2 0.017763 0.000000 (1.6E-04)
3 0.096722 0.000000 (1.7E-04)
4 0.126331 0.000000 (1.1E-04)
5 0.284244 0.000000 (1.6E-04)
#k = 6, k = ( 0.157080, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 0.012337 1.000000 (2.0E-07)
2 0.012337 1.000000 (6.8E-07)
3 0.111033 0.000000 (1.0E-08)
4 0.111033 0.000000 (1.7E-08)
5 0.308425 0.000000 (2.3E-07)
**********************************************************************
**********************************************************************
SCF CYCLE ITER # 4
etot = INF abs_ev = 2.22E-06 rel_ev = 2.65E-04
abs_dens = 1.37E-03 rel_dens = 6.83E-04
Matrix vector products: 484
Converged eigenvectors: 17
Eigenvalues [H]
Kpoints [b^-1]
#k = 1, k = ( 0.000000, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 0.000000 2.000000 (3.6E-07)
2 0.049348 0.000000 (1.8E-09)
3 0.049348 0.000000 (3.9E-09)
4 0.197392 0.000000 (1.6E-09)
5 0.197392 0.000000 (1.0E-07)
#k = 2, k = ( 0.031416, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 0.000493 2.000000 (1.2E-05)
2 0.039972 0.000000 (5.0E-05)
3 0.059711 0.000000 (2.0E-08)
4 0.178146 0.000000 (1.6E-05)
5 0.217625 0.000000 (2.9E-08)
#k = 3, k = ( 0.062832, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 0.001974 2.000000 (1.2E-04)
2 0.031583 0.000000 (1.3E-05)
3 0.071061 0.000000 (3.0E-05)
4 0.159888 0.000000 (1.2E-06)
5 0.238844 0.000000 (2.7E-08)
#k = 4, k = ( 0.094248, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 0.004441 2.000000 (2.4E-05)
2 0.024181 0.000000 (5.3E-06)
3 0.083398 0.000000 (4.8E-06)
4 0.142616 0.000000 (3.1E-08)
5 0.261051 0.000000 (3.1E-08)
#k = 5, k = ( 0.125664, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 0.007896 2.000000 (6.1E-04)
2 0.017765 0.000000 (2.2E-05)
3 0.096722 0.000000 (7.2E-05)
4 0.126331 0.000000 (2.7E-08)
5 0.284245 0.000000 (2.8E-08)
#k = 6, k = ( 0.157080, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 0.012337 1.000000 (7.4E-08)
2 0.012337 1.000000 (4.6E-07)
3 0.111033 0.000000 (1.0E-08)
4 0.111033 0.000000 (1.5E-08)
5 0.308425 0.000000 (1.1E-07)
**********************************************************************
**********************************************************************
SCF CYCLE ITER # 5
etot = INF abs_ev = 1.16E-07 rel_ev = 1.39E-05
abs_dens = 1.68E-03 rel_dens = 8.41E-04
Matrix vector products: 283
Converged eigenvectors: 26
Eigenvalues [H]
Kpoints [b^-1]
#k = 1, k = ( 0.000000, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 0.000000 2.000000 (4.1E-07)
2 0.049348 0.000000 (1.8E-09)
3 0.049348 0.000000 (3.9E-09)
4 0.197392 0.000000 (1.6E-09)
5 0.197392 0.000000 (9.8E-08)
#k = 2, k = ( 0.031416, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 0.000493 2.000000 (8.6E-07)
2 0.039972 0.000000 (6.3E-06)
3 0.059711 0.000000 (2.0E-08)
4 0.178146 0.000000 (2.1E-08)
5 0.217625 0.000000 (2.9E-08)
#k = 3, k = ( 0.062832, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 0.001974 2.000000 (1.5E-05)
2 0.031583 0.000000 (3.1E-06)
3 0.071061 0.000000 (2.9E-08)
4 0.159888 0.000000 (4.1E-08)
5 0.238844 0.000000 (2.7E-08)
#k = 4, k = ( 0.094248, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 0.004441 2.000000 (9.5E-07)
2 0.024181 0.000000 (9.3E-07)
3 0.083398 0.000000 (9.6E-07)
4 0.142616 0.000000 (3.1E-08)
5 0.261051 0.000000 (3.1E-08)
#k = 5, k = ( 0.125664, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 0.007896 2.000000 (1.2E-04)
2 0.017765 0.000000 (2.9E-08)
3 0.096722 0.000000 (3.1E-08)
4 0.126331 0.000000 (2.8E-08)
5 0.284245 0.000000 (3.0E-08)
#k = 6, k = ( 0.157080, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 0.012337 1.000000 (3.9E-08)
2 0.012337 1.000000 (3.7E-07)
3 0.111033 0.000000 (1.0E-08)
4 0.111033 0.000000 (1.5E-08)
5 0.308425 0.000000 (2.2E-07)
**********************************************************************
**********************************************************************
SCF CYCLE ITER # 6
etot = INF abs_ev = 7.32E-09 rel_ev = 8.72E-07
abs_dens = 3.66E-04 rel_dens = 1.83E-04
Matrix vector products: 123
Converged eigenvectors: 28
Eigenvalues [H]
Kpoints [b^-1]
#k = 1, k = ( 0.000000, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 0.000000 2.000000 (2.8E-07)
2 0.049348 0.000000 (1.8E-09)
3 0.049348 0.000000 (3.9E-09)
4 0.197392 0.000000 (1.6E-09)
5 0.197392 0.000000 (8.2E-08)
#k = 2, k = ( 0.031416, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 0.000493 2.000000 (6.3E-07)
2 0.039972 0.000000 (9.4E-07)
3 0.059711 0.000000 (2.0E-08)
4 0.178146 0.000000 (2.1E-08)
5 0.217625 0.000000 (2.9E-08)
#k = 3, k = ( 0.062832, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 0.001974 2.000000 (2.4E-06)
2 0.031583 0.000000 (2.4E-07)
3 0.071061 0.000000 (2.9E-08)
4 0.159888 0.000000 (3.1E-08)
5 0.238844 0.000000 (2.7E-08)
#k = 4, k = ( 0.094248, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 0.004441 2.000000 (6.7E-07)
2 0.024181 0.000000 (6.3E-07)
3 0.083398 0.000000 (7.2E-07)
4 0.142616 0.000000 (3.1E-08)
5 0.261051 0.000000 (3.1E-08)
#k = 5, k = ( 0.125664, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 0.007896 2.000000 (4.7E-05)
2 0.017765 0.000000 (2.3E-08)
3 0.096722 0.000000 (3.0E-08)
4 0.126331 0.000000 (2.8E-08)
5 0.284245 0.000000 (3.0E-08)
#k = 6, k = ( 0.157080, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 0.012337 1.000000 (2.5E-08)
2 0.012337 1.000000 (2.9E-07)
3 0.111033 0.000000 (1.0E-08)
4 0.111033 0.000000 (1.5E-08)
5 0.308425 0.000000 (1.1E-07)
**********************************************************************
**********************************************************************
SCF CYCLE ITER # 7
etot = INF abs_ev = 4.93E-10 rel_ev = 5.88E-08
abs_dens = 7.55E-05 rel_dens = 3.77E-05
Matrix vector products: 95
Converged eigenvectors: 29
Eigenvalues [H]
Kpoints [b^-1]
#k = 1, k = ( 0.000000, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 0.000000 2.000000 (3.4E-07)
2 0.049348 0.000000 (1.8E-09)
3 0.049348 0.000000 (3.9E-09)
4 0.197392 0.000000 (1.6E-09)
5 0.197392 0.000000 (7.8E-08)
#k = 2, k = ( 0.031416, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 0.000493 2.000000 (5.5E-07)
2 0.039972 0.000000 (7.9E-07)
3 0.059711 0.000000 (2.0E-08)
4 0.178146 0.000000 (2.1E-08)
5 0.217625 0.000000 (2.9E-08)
#k = 3, k = ( 0.062832, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 0.001974 2.000000 (8.8E-07)
2 0.031583 0.000000 (1.5E-07)
3 0.071061 0.000000 (2.9E-08)
4 0.159888 0.000000 (2.9E-08)
5 0.238844 0.000000 (2.7E-08)
#k = 4, k = ( 0.094248, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 0.004441 2.000000 (5.6E-07)
2 0.024181 0.000000 (5.4E-07)
3 0.083398 0.000000 (6.0E-07)
4 0.142616 0.000000 (3.1E-08)
5 0.261051 0.000000 (3.1E-08)
#k = 5, k = ( 0.125664, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 0.007896 2.000000 (9.1E-06)
2 0.017765 0.000000 (2.3E-08)
3 0.096722 0.000000 (3.0E-08)
4 0.126331 0.000000 (2.8E-08)
5 0.284245 0.000000 (3.0E-08)
#k = 6, k = ( 0.157080, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 0.012337 1.000000 (2.5E-08)
2 0.012337 1.000000 (2.5E-07)
3 0.111033 0.000000 (1.0E-08)
4 0.111033 0.000000 (1.5E-08)
5 0.308425 0.000000 (2.2E-07)
**********************************************************************
**********************************************************************
SCF CYCLE ITER # 8
etot = INF abs_ev = 3.48E-11 rel_ev = 4.15E-09
abs_dens = 4.17E-05 rel_dens = 2.08E-05
Matrix vector products: 85
Converged eigenvectors: 29
Eigenvalues [H]
Kpoints [b^-1]
#k = 1, k = ( 0.000000, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 0.000000 2.000000 (2.4E-07)
2 0.049348 0.000000 (1.8E-09)
3 0.049348 0.000000 (3.9E-09)
4 0.197392 0.000000 (1.6E-09)
5 0.197392 0.000000 (7.0E-08)
#k = 2, k = ( 0.031416, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 0.000493 2.000000 (5.6E-07)
2 0.039972 0.000000 (6.3E-07)
3 0.059711 0.000000 (2.0E-08)
4 0.178146 0.000000 (2.1E-08)
5 0.217625 0.000000 (2.9E-08)
#k = 3, k = ( 0.062832, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 0.001974 2.000000 (6.9E-07)
2 0.031583 0.000000 (1.5E-07)
3 0.071061 0.000000 (2.9E-08)
4 0.159888 0.000000 (2.9E-08)
5 0.238844 0.000000 (2.7E-08)
#k = 4, k = ( 0.094248, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 0.004441 2.000000 (5.0E-07)
2 0.024181 0.000000 (4.7E-07)
3 0.083398 0.000000 (5.6E-07)
4 0.142616 0.000000 (3.1E-08)
5 0.261051 0.000000 (3.1E-08)
#k = 5, k = ( 0.125664, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 0.007896 2.000000 (3.5E-06)
2 0.017765 0.000000 (2.3E-08)
3 0.096722 0.000000 (3.0E-08)
4 0.126331 0.000000 (2.8E-08)
5 0.284245 0.000000 (3.0E-08)
#k = 6, k = ( 0.157080, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 0.012337 1.000000 (2.5E-08)
2 0.012337 1
** 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
.000000 (2.1E-07)
3 0.111033 0.000000 (1.0E-08)
4 0.111033 0.000000 (1.5E-08)
5 0.308425 0.000000 (1.1E-07)
**********************************************************************
**********************************************************************
SCF CYCLE ITER # 9
etot = INF abs_ev = 2.19E-12 rel_ev = 2.61E-10
abs_dens = 9.78E-07 rel_dens = 4.89E-07
Matrix vector products: 65
Converged eigenvectors: 30
Eigenvalues [H]
Kpoints [b^-1]
#k = 1, k = ( 0.000000, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 0.000000 2.000000 (2.9E-07)
2 0.049348 0.000000 (1.8E-09)
3 0.049348 0.000000 (3.9E-09)
4 0.197392 0.000000 (1.6E-09)
5 0.197392 0.000000 (2.9E-08)
#k = 2, k = ( 0.031416, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 0.000493 2.000000 (5.2E-07)
2 0.039972 0.000000 (6.4E-07)
3 0.059711 0.000000 (2.0E-08)
4 0.178146 0.000000 (2.1E-08)
5 0.217625 0.000000 (2.9E-08)
#k = 3, k = ( 0.062832, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 0.001974 2.000000 (5.6E-07)
2 0.031583 0.000000 (1.4E-07)
3 0.071061 0.000000 (2.9E-08)
4 0.159888 0.000000 (2.9E-08)
5 0.238844 0.000000 (2.7E-08)
#k = 4, k = ( 0.094248, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 0.004441 2.000000 (4.5E-07)
2 0.024181 0.000000 (4.4E-07)
3 0.083398 0.000000 (5.0E-07)
4 0.142616 0.000000 (3.1E-08)
5 0.261051 0.000000 (3.1E-08)
#k = 5, k = ( 0.125664, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 0.007896 2.000000 (7.2E-07)
2 0.017765 0.000000 (2.3E-08)
3 0.096722 0.000000 (3.0E-08)
4 0.126331 0.000000 (2.8E-08)
5 0.284245 0.000000 (3.0E-08)
#k = 6, k = ( 0.157080, 0.000000, 0.000000)
#st Eigenvalue Occupation Error ( 1)
1 0.012337 1.000000 (2.5E-08)
2 0.012337 1.000000 (1.8E-07)
3 0.111033 0.000000 (1.0E-08)
4 0.111033 0.000000 (1.5E-08)
5 0.308425 0.000000 (2.2E-07)
**********************************************************************
Info: SCF converged in 9 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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