[Pw_forum] Segmentation fault in Berry Phase calculation

[Axel Kohlmeyer]

On Thu, 29 Mar 2007 yukihiro_okuno at fujifilm.co.jp wrote:

YO> 
YO> Dear PWScf Users.
YO> 
YO> I'm now calculationg Berry Phase of PZT with shear stress (
YO> so the structure of crystal is monoclinic) in order to
YO> get piezoelectric coefficient e15.
YO> 
YO> But when I do the Berry Phase calculation, calculation was crushed
YO> with segmentation fault.
YO> 
YO> Why such a problem occurs?
YO> Are there any need to correct  memory allocation in the program ?
YO> 
YO> My enviroment is
YO> 
YO> compiler Intel FCC 8.1
YO> OS         linux FedoraCore
YO> math lib  mkl721

please check your stack size.
if you use intel fortran version 8.x and later,
you may need to increase the default stack size
(try to run the job after doing: ulimit -s unlimited)

if you run in parallel, you may have to ask your
sysadmin to change the defaults.

cheers,
   axel.


YO> 
YO> 
YO> My input file is as follow
YO> (with the stress = 0 case)
YO> 
YO> :scf calculation
YO> 
YO> 
YO> &control
YO>     calculation  = 'scf',
YO>     restart_mode = 'from_scratch',
YO>     pseudo_dir   = '/home/okuno/PWSCF/espresso-3.2/pseudo/',
YO>     outdir       = './',
YO>     prefix='PZT'
YO>  /
YO>  &system
YO>     ibrav=12
YO>     celldm(1)=7.57696068724
YO>     celldm(2)=2.09
YO>     celldm(3)=1.00
YO>     celldm(4)=0.00
YO>     nat=10
YO>     ntyp=4
YO>     nbnd=44
YO>     ecutwfc=60.0
YO>     ecutrho = 600.0
YO>     occupations = 'fixed'
YO>     degauss=0.00
YO>  /
YO>  &electrons
YO>     conv_thr = 1e-10,
YO>     mixing_beta=0.3,
YO>  /
YO> ATOMIC_SPECIES
YO>   Pb  207.2     pb_ps.uspp.UPF
YO>   Zr  91.224    zr_ps.uspp.UPF
YO>   Ti  47.867    ti_ps.uspp.UPF
YO>   O   15.9994   o_ps.uspp.UPF
YO> ATOMIC_POSITIONS {crystal}
YO> Pb       0.000000000   0.006012264   0.000000000
YO> Pb       0.000000000   0.537853199   0.000000000
YO> Zr       0.500000000   0.244190014   0.500000000
YO> Ti       0.500000000   0.740640879   0.500000000
YO> O        0.500000000   0.951075914   0.500000000
YO> O        0.500000000   0.478306726   0.500000000
YO> O        0.500000000   0.189000664   0.000000000
YO> O        0.000000000   0.189000664   0.500000000
YO> O        0.500000000   0.711889837   0.000000000
YO> O        0.000000000   0.711889837   0.500000000
YO> K_POINTS {automatic}
YO>   6 6 6 0 0 0
YO> 
YO> 
YO> For berry phase calculation.
YO> 
YO> &control
YO>     calculation  = 'nscf'
YO>     restart_mode = 'from_scratch'
YO>     pseudo_dir   = '/home/okuno/PWSCF/espresso-3.2/pseudo/'
YO>     outdir       = './'
YO>     lberry  = .true.
YO>     gdir = 2
YO>     nppstr = 10
YO>     prefix = 'PZT'
YO>  /
YO>  &system
YO>     ibrav=12
YO>     celldm(1)=7.57696068724
YO>     celldm(2)=2.09
YO>     celldm(3)=1.00
YO>     celldm(4)=0.00
YO>     nat=10
YO>     ntyp=4
YO>     nbnd=44
YO>     ecutwfc=60.0
YO>     ecutrho = 600.0
YO>     occupations = 'fixed'
YO>     degauss=0.00
YO>  /
YO>  &electrons
YO>     conv_thr = 1e-8,
YO>     mixing_beta=0.3,
YO>  /
YO> ATOMIC_SPECIES
YO>   Pb  207.2     pb_ps.uspp.UPF
YO>   Zr  91.224    zr_ps.uspp.UPF
YO>   Ti  47.867    ti_ps.uspp.UPF
YO>   O   15.9994   o_ps.uspp.UPF
YO> ATOMIC_POSITIONS {crystal}
YO> Pb       0.000000000   0.006012264   0.000000000
YO> Pb       0.000000000   0.537853199   0.000000000
YO> Zr       0.500000000   0.244190014   0.500000000
YO> Ti       0.500000000   0.740640879   0.500000000
YO> O        0.500000000   0.951075914   0.500000000
YO> O        0.500000000   0.478306726   0.500000000
YO> O        0.500000000   0.189000664   0.000000000
YO> O        0.000000000   0.189000664   0.500000000
YO> O        0.500000000   0.711889837   0.000000000
YO> O        0.000000000   0.711889837   0.500000000
YO> K_POINTS {automatic}
YO>   6 6 6 0 0 0
YO> 
YO> 
YO> 
YO> 
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YO> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
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If you make something idiot-proof, the universe creates a better idiot.