[Octopus-users] problems with td and RecalculateGSDuringEvolution
Ioannis Thanopoulos
ithano at eie.gr
Thu Sep 25 12:21:41 WEST 2008
Dear All,
I have tried to run a td calculation using octopus-3.0.0
(binary via rpm for x86_64 Linux, from the Octopus website)
with "RecalculateGSDuringEvolution = yes" for a system
including 5 occupied and 4 unoccupied spin-polarized
orbitals. The initial state was such that one electron
from the highest occuppied orbital of one spin type has
been excited to the second virtual orbital of the same
spin type.
The calculation crashed just after the first successful
SCF calculation as required by the RecalculateGSDuringEvolution
variable. The error message (not shown in the out file) was:
Assertion "boolean" failed in line 329 in file "restart.F90"
For completeness I attach the corresponding inp and out files.
I would be grateful for any comment or help regarding this issue.
Thanks in advance.
Ioannis
-------------- next part --------------
CalculationMode = td
FromScratch = yes
Units = atomic
#XCFunctional = hyb_gga_xc_b3lyp
XCFunctional = gga_x_pbe_r
#ElectronicTemperature=0.00001
ExtraStates = 4
#NumberUnoccStates = 4
MaximumIter = 2000
EigenSolverMaxIter = 2000
SpinComponents = spin_polarized
%Occupations
1. | 1. | 1. | 1. | 1. | 0. | 0. | 0. | 0.
1. | 1. | 1. | 1. | 0. | 0. | 1. | 0. | 0.
%
Radius = 16.
Spacing = 1.
%Coordinates
"B" | -0.68619 | -0.71367 | -0.10119 | yes
"Li" | 0.68619 | -1.15839 | 1.52057 | yes
"Al" | 0.68619 | -1.15839 | -1.52057 | yes
"Ga" | 0.02471 | 1.15839 | -0.25865 | yes
%
%Species
'B ' | 10.811 | spec_ps_hgh | 5 | 3 | 2
'Li' | 6.941 | spec_ps_hgh | 3 | 3 | 2
'Al' | 26.9815386 | spec_ps_hgh | 13 | 3 | 2
'Ga' | 69.723 | spec_ps_hgh | 31 | 3 | 2
%
MoveIons = vel_verlet
RecalculateGSDuringEvolution = yes
OutputEvery = 10
TDEvolutionMethod = etrs
TDExponentialMethod = taylor
TDMaximumIter = 20
TDIonicTimeScale = 10
# TDTimeStep = "good electronic time step" * TDIonicTimeScale
TDTimeStep = 0.25
TDOutput = td_occup + populations + energy
#TDOutput = td_occup + populations + energy + geometry
TDProjStateStart = 1
Output = wfs + geometry
#Output = wfs_sqmod
#Output = ELF
#OutputHow = plane_x + plane_y + plane_z + matlab
OutputHow = dx
OutputWfsNumber = "1-9"
-------------- next part --------------
<><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>
___
.-' `'.
/ \
| ;
| | ___.--,
_.._ |0) ~ (0) | _.---'`__.-( (_.
__.--'`_.. '.__.\ '--. \_.-' ,.--'` `""`
( ,.--'` ',__ /./; ;, '.__.'` __
_`) ) .---.__.' / | |\ \__..--"" """--.,_
`---' .'.''-._.-'`_./ /\ '. \ _.-~~~````~~~-._`-.__.'
| | .' _.-' | | \ \ '. `~---`
\ \/ .' \ \ '. '-._)
\/ / \ \ `=.__`~-.
jgs / /\ `) ) / / `"".`\
, _.-'.'\ \ / / ( ( / /
`--~` ) ) .-'.' '.'. | (
(/` ( (` ) ) '-;
` '-; (-'
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 3.0.0
build time - Mon Feb 18 14:36:07 CET 2008
svn revision: 3676 [multicomm.F90 2008-02-11]
Compiler: /home/lorenzen/opt/ifort-9.1.036/mpich2/bin/mpif90
Compiler flags: -O3 -I/home/lorenzen/opt/ifort-9.1.036/netcdf/include
The octopus is swimming in node022 (Linux)
Calculation started on 2008/09/25 at 13:54:34
************************** Calculation Mode **************************
Input: [CalculationMode = td]
**********************************************************************
****************************** Species *******************************
Reading pseudopotential from file:
'/usr/share/octopus/PP/HGH/B.hgh'
Calculating atomic pseudo-eigenfunctions for specie B ....
Done.
Reading pseudopotential from file:
'/usr/share/octopus/PP/HGH/Li.hgh'
Calculating atomic pseudo-eigenfunctions for specie Li ....
Done.
Reading pseudopotential from file:
'/usr/share/octopus/PP/HGH/Al.hgh'
Calculating atomic pseudo-eigenfunctions for specie Al ....
Done.
Reading pseudopotential from file:
'/usr/share/octopus/PP/HGH/Ga.hgh'
Calculating atomic pseudo-eigenfunctions for specie Ga ....
Done.
**********************************************************************
Input: [SpinComponents = polarized]
Input: [CurvMethod = curv_uniform]
Input: [DerivativesSpace = real_space]
Input: [DerivativesStencil = stencil_star]
************************** Parallelization ***************************
Octopus will run in *serial*
**********************************************************************
Info: Generating weights for finite-difference discretization.
Info: Generating weights for finite-difference discretization.
Info: Generating weights for finite-difference discretization.
Info: Generating weights for finite-difference discretization.
******************************** Grid ********************************
Simulation Box:
Type = around nuclei
Radius [b] = 16.000
Octopus will run in 3 dimension(s).
Octopus will treat the system as periodic in 0 dimension(s).
Main mesh:
Spacing [b] = ( 1.000, 1.000, 1.000) volume/point [b^3] = 1.00000
# inner mesh = 21024
# total mesh = 50258
Grid Cutoff [H] = 4.935
**********************************************************************
****************************** Hartree *******************************
Input: [PoissonSolver = isf]
**********************************************************************
**************************** Theory Level ****************************
Input: [TheoryLevel = dft]
Exchange and correlation:
Exchange
Perdew, Burke & Ernzerhof (GGA)
[1] JP Perdew, K Burke, and M Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)
[2] JP Perdew, K Burke, and M Ernzerhof, Phys. Rev. Lett. 78, 1396(E) (1997)
[3] Y Zhang and W Yang, Phys. Rev. Lett 80, 890 (1998)
Input: [SICCorrection = sic_none]
**********************************************************************
Input: [RelativisticCorrection = non_relativistic]
Input: [TDGauge = length]
Input: [AbsorbingBoundaries = no_absorbing]
Input: [MoveIons = vel_verlet]
Input: [TDEvolutionMethod = etrs]
Input: [TDExponentialMethod = taylor]
********************* Time-Dependent Simulation **********************
Iter Time Energy Elapsed Time
**********************************************************************
1 0.250000 -5.576426 1.323
2 0.500000 -5.576369 1.325
3 0.750000 -5.576275 1.319
4 1.000000 -5.576144 1.318
5 1.250000 -5.575975 1.315
6 1.500000 -5.575768 1.313
7 1.750000 -5.575523 1.317
8 2.000000 -5.575241 1.315
9 2.250000 -5.574921 1.318
10 2.500000 -5.574564 1.318
****************** Recalculating the ground state. *******************
Info: Setting up Hamiltonian.
Info: SCF using complex wavefunctions.
Input: [What2Mix = density] (what to mix during SCF cycles)
Input: [TypeOfMixing = broyden]
Input: [EigenSolver = cg]
Input: [Preconditioner = pre_filter]
*********************** SCF CYCLE ITER # 1 ************************
etot = -5.57654938E+00 abs_ev = 2.93E-10 rel_ev = 9.66E-11
abs_dens = 1.14E-05 rel_dens = 1.14E-06
Matrix vector products: 201
Converged eigenvectors: 18
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 up -0.592621 1.000000 (9.3E-07)
1 dn -0.592620 1.000000 (9.3E-07)
2 up -0.316418 1.000000 (9.9E-07)
2 dn -0.316419 1.000000 (9.9E-07)
3 up -0.243871 1.000000 (9.8E-07)
3 dn -0.243877 1.000000 (9.8E-07)
4 up -0.230245 1.000000 (9.6E-07)
4 dn -0.230244 1.000000 (9.6E-07)
5 up -0.135736 1.000000 (9.4E-07)
5 dn -0.135734 1.000000 (9.4E-07)
6 up -0.095142 0.000000 (9.2E-07)
6 dn -0.095149 0.000000 (9.2E-07)
7 up -0.040871 0.000000 (8.1E-07)
7 dn -0.040877 0.000000 (8.1E-07)
8 up -0.025134 0.000000 (9.6E-07)
8 dn -0.025137 0.000000 (9.6E-07)
9 up -0.017262 0.000000 (9.7E-07)
9 dn -0.017264 0.000000 (9.7E-07)
Total Magnetic Moment:
mz = 0.000000
Local Magnetic Moments (sphere radius [b] = 1.005):
Ion mz
1 B 0.000016
2 Li 0.000005
3 Al -0.000088
4 Ga 0.000002
Elapsed time for SCF step: 2.26
**********************************************************************
*********************** SCF CYCLE ITER # 2 ************************
etot = -5.57654938E+00 abs_ev = 4.98E-06 rel_ev = 1.64E-06
abs_dens = 1.24E-05 rel_dens = 1.24E-06
Matrix vector products: 115
Converged eigenvectors: 18
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 up -0.592622 1.000000 (9.6E-07)
1 dn -0.592621 1.000000 (9.6E-07)
2 up -0.316419 1.000000 (9.8E-07)
2 dn -0.316420 1.000000 (9.8E-07)
3 up -0.243871 1.000000 (9.2E-07)
3 dn -0.243878 1.000000 (9.2E-07)
4 up -0.230246 1.000000 (9.7E-07)
4 dn -0.230245 1.000000 (9.7E-07)
5 up -0.135736 1.000000 (8.6E-07)
5 dn -0.135734 1.000000 (8.6E-07)
6 up -0.095142 0.000000 (9.0E-07)
6 dn -0.095150 0.000000 (9.0E-07)
7 up -0.040871 0.000000 (9.8E-07)
7 dn -0.040878 0.000000 (9.8E-07)
8 up -0.025134 0.000000 (9.8E-07)
8 dn -0.025137 0.000000 (9.8E-07)
9 up -0.017262 0.000000 (8.5E-07)
9 dn -0.017264 0.000000 (8.5E-07)
Total Magnetic Moment:
mz = 0.000000
Local Magnetic Moments (sphere radius [b] = 1.005):
Ion mz
1 B 0.000017
2 Li 0.000006
3 Al -0.000097
4 Ga 0.000002
Elapsed time for SCF step: 1.42
**********************************************************************
*********************** SCF CYCLE ITER # 3 ************************
etot = -5.57654938E+00 abs_ev = 2.25E-06 rel_ev = 7.40E-07
abs_dens = 9.30E-06 rel_dens = 9.30E-07
Matrix vector products: 190
Converged eigenvectors: 18
Eigenvalues [H]
#st Spin Eigenvalue Occupation Error
1 up -0.592622 1.000000 (7.0E-07)
1 dn -0.592621 1.000000 (7.0E-07)
2 up -0.316419 1.000000 (8.7E-07)
2 dn -0.316420 1.000000 (8.7E-07)
3 up -0.243872 1.000000 (8.7E-07)
3 dn -0.243877 1.000000 (8.7E-07)
4 up -0.230246 1.000000 (9.8E-07)
4 dn -0.230245 1.000000 (9.8E-07)
5 up -0.135736 1.000000 (8.0E-07)
5 dn -0.135734 1.000000 (8.0E-07)
6 up -0.095143 0.000000 (9.4E-07)
6 dn -0.095149 0.000000 (9.4E-07)
7 up -0.040872 0.000000 (9.3E-07)
7 dn -0.040877 0.000000 (9.3E-07)
8 up -0.025134 0.000000 (9.7E-07)
8 dn -0.025137 0.000000 (9.7E-07)
9 up -0.017262 0.000000 (7.9E-07)
9 dn -0.017264 0.000000 (7.9E-07)
Total Magnetic Moment:
mz = 0.000000
Local Magnetic Moments (sphere radius [b] = 1.005):
Ion mz
1 B 0.000013
2 Li 0.000004
3 Al -0.000068
4 Ga 0.000001
Elapsed time for SCF step: 2.20
**********************************************************************
Info: SCF converged in 3 iterations
rank 0 in job 79 node022_54894 caused collective abort of all ranks
exit status of rank 0: killed by signal 9
More information about the Octopus-users
mailing list