[Pw_forum] Segmentation fault (core dumped) to run a script

[Bramha Pandey]

Please Ignore this mail, i was making a mistake it was working now
perfectly.
Error was coming to take very less value of ecut(20Ry) for normconversing
pseudopotential. As i have increased it to 35-40 Ry, it has run perfectly
without showing any error.

On Sun, Sep 30, 2012 at 10:52 AM, Bramha Pandey <pandey.bramha at gmail.com>wrote:

> Dear Developers and users,
> When i am trying to run one simple script, i get the Segmentation fault
> (core dumped) for the two value (9.8 and 9.9) of alat.
> The following script which i am using
> #!/bin/sh
> ####################################################################
> #
> # define the following variables according to your needs
> #
> #espresso_dir=/home/bramha/espresso-5.0.1
> #outdir1=/home/bramha/tmp
> #pseudo_dir=/home/bramha/espresso-5.0.1/pseudo
> ####################################################################
>
> for alat in   9.8 9.9  10.0 10.1 10.2 10.3 10.4 10.5 10.6 10.7  ; do
>
> # self-consistent calculation
> cat > si.scf.in << EOF
>  &control
> restart_mode='from_scratch',
>     prefix='silicon',
>     pseudo_dir = '/home/bramha/espresso-5.0.1/pseudo',
>     outdir='/home/bramha/tmp'
>  /
>  &system
>     ibrav=  2, celldm(1) =$alat, nat=  2, ntyp= 1,
>     ecutwfc = 20.0,
>  /
>  &electrons
>  /
> ATOMIC_SPECIES
>  Si  28.086  Si.pz-vbc.UPF
> ATOMIC_POSITIONS
>  Si 0.00 0.00 0.00
>  Si 0.25 0.25 0.25
> K_POINTS automatic
>    4 4 4 1 1 1
> EOF
>
> /home/bramha/espresso-5.0.1/bin/pw.x < si.scf.in > si.scf.out
>
> grep -e 'lattice parameter' -e ! si.scf.out | \
>      awk '/lattice/{alat=$(NF-1)}/!/{print alat, $(NF-1)}' >>
> si.etot_vs_alat
>
> done
>
> Please any type of comments are appreciated.
>
> --
> Thanks and Regards
> Bramha Prasad Pandey
> Ph.D Student Indian School of Mines(ISM)
> Dhanbad, INDIA.
>
>


-- 
Thanks and Regards
Bramha Prasad Pandey
Ph.D Student Indian School of Mines(ISM)
Dhanbad, INDIA.
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