[Pw_forum] Segmentation fault in Berry Phase calculation
yukihiro_okuno at fujifilm.co.jp
yukihiro_okuno at fujifilm.co.jp
Thu Mar 29 07:53:20 CEST 2007
Dear PWScf Users.
I'm now calculationg Berry Phase of PZT with shear stress (
so the structure of crystal is monoclinic) in order to
get piezoelectric coefficient e15.
But when I do the Berry Phase calculation, calculation was crushed
with segmentation fault.
Why such a problem occurs?
Are there any need to correct memory allocation in the program ?
My enviroment is
compiler Intel FCC 8.1
OS linux FedoraCore
math lib mkl721
My input file is as follow
(with the stress = 0 case)
:scf calculation
&control
calculation = 'scf',
restart_mode = 'from_scratch',
pseudo_dir = '/home/okuno/PWSCF/espresso-3.2/pseudo/',
outdir = './',
prefix='PZT'
/
&system
ibrav=12
celldm(1)=7.57696068724
celldm(2)=2.09
celldm(3)=1.00
celldm(4)=0.00
nat=10
ntyp=4
nbnd=44
ecutwfc=60.0
ecutrho = 600.0
occupations = 'fixed'
degauss=0.00
/
&electrons
conv_thr = 1e-10,
mixing_beta=0.3,
/
ATOMIC_SPECIES
Pb 207.2 pb_ps.uspp.UPF
Zr 91.224 zr_ps.uspp.UPF
Ti 47.867 ti_ps.uspp.UPF
O 15.9994 o_ps.uspp.UPF
ATOMIC_POSITIONS {crystal}
Pb 0.000000000 0.006012264 0.000000000
Pb 0.000000000 0.537853199 0.000000000
Zr 0.500000000 0.244190014 0.500000000
Ti 0.500000000 0.740640879 0.500000000
O 0.500000000 0.951075914 0.500000000
O 0.500000000 0.478306726 0.500000000
O 0.500000000 0.189000664 0.000000000
O 0.000000000 0.189000664 0.500000000
O 0.500000000 0.711889837 0.000000000
O 0.000000000 0.711889837 0.500000000
K_POINTS {automatic}
6 6 6 0 0 0
For berry phase calculation.
&control
calculation = 'nscf'
restart_mode = 'from_scratch'
pseudo_dir = '/home/okuno/PWSCF/espresso-3.2/pseudo/'
outdir = './'
lberry = .true.
gdir = 2
nppstr = 10
prefix = 'PZT'
/
&system
ibrav=12
celldm(1)=7.57696068724
celldm(2)=2.09
celldm(3)=1.00
celldm(4)=0.00
nat=10
ntyp=4
nbnd=44
ecutwfc=60.0
ecutrho = 600.0
occupations = 'fixed'
degauss=0.00
/
&electrons
conv_thr = 1e-8,
mixing_beta=0.3,
/
ATOMIC_SPECIES
Pb 207.2 pb_ps.uspp.UPF
Zr 91.224 zr_ps.uspp.UPF
Ti 47.867 ti_ps.uspp.UPF
O 15.9994 o_ps.uspp.UPF
ATOMIC_POSITIONS {crystal}
Pb 0.000000000 0.006012264 0.000000000
Pb 0.000000000 0.537853199 0.000000000
Zr 0.500000000 0.244190014 0.500000000
Ti 0.500000000 0.740640879 0.500000000
O 0.500000000 0.951075914 0.500000000
O 0.500000000 0.478306726 0.500000000
O 0.500000000 0.189000664 0.000000000
O 0.000000000 0.189000664 0.500000000
O 0.500000000 0.711889837 0.000000000
O 0.000000000 0.711889837 0.500000000
K_POINTS {automatic}
6 6 6 0 0 0
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