[Pw_forum] phonon, gk_sort error
Kevin Chan
kchan at civet.berkeley.edu
Tue Aug 22 03:32:46 CEST 2006
Hello,
I am doing a simple test to calculate Si gamma phonons.
I run
pw.x -npool 4 < si3.scf.in > si3.scf.out
then
ph.x -npool 4 < si3.phG.in > si3.phG.out
which produces the following error:
from gk_sort : error # 1
array gk out-of-bounds
The error does not occur when I set -npool 1.
The error occurs for espresso-3.1 and 3.1.1, but not 2.1.5.
My input files are below. Please let me know if I should provide other
information. Thanks.
Regards,
Kevin Chan
----------
si3.scf.in
----------
&control
calculation='scf',
restart_mode='from_scratch',
prefix='si3'
pseudo_dir = '/users/harvard/kchan/espresso-3.1.1/pseudo/',
outdir='/gpfs/kchan/sitest3/'
/
&system
ibrav = 2, celldm(1) =10.20, nat= 2, ntyp= 1,
ecutwfc = 18.0
/
&electrons
mixing_beta = 0.7
conv_thr = 1.0d-8
/
ATOMIC_SPECIES
Si 28.086 Si.vbc.UPF
ATOMIC_POSITIONS
Si 0.00 0.00 0.00
Si 0.25 0.25 0.25
K_POINTS automatic
4 4 4 0 0 0
----------
si3.phG.in
----------
phonons of Si at Gamma
&inputph
tr2_ph=1.0d-14,
prefix='si3',
epsil=.true.,
amass(1)=28.08,
outdir='/gpfs/kchan/sitest3/',
fildyn='si3.dynG',
/
0.0 0.0 0.0
More information about the users
mailing list