Please Ignore this mail, i was making a mistake it was working now perfectly.<br>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.<br>
<br><div class="gmail_quote">On Sun, Sep 30, 2012 at 10:52 AM, Bramha Pandey <span dir="ltr"><<a href="mailto:pandey.bramha@gmail.com" target="_blank">pandey.bramha@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear Developers and users,<br>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.<br>The following script which i am using <br>#!/bin/sh<br>####################################################################<br>
#<br># define the following variables according to your needs<br>#<br>#espresso_dir=/home/bramha/espresso-5.0.1<br>#outdir1=/home/bramha/tmp<br>#pseudo_dir=/home/bramha/espresso-5.0.1/pseudo<br>####################################################################<br>
<br>for alat in 9.8 9.9 10.0 10.1 10.2 10.3 10.4 10.5 10.6 10.7 ; do<br><br># self-consistent calculation<br>cat > <a href="http://si.scf.in" target="_blank">si.scf.in</a> << EOF<br> &control<br>restart_mode='from_scratch',<br>
prefix='silicon',<br> pseudo_dir = '/home/bramha/espresso-5.0.1/pseudo',<br> outdir='/home/bramha/tmp'<br> /<br> &system <br> ibrav= 2, celldm(1) =$alat, nat= 2, ntyp= 1,<br>
ecutwfc = 20.0, <br>
/<br> &electrons<br> /<br>ATOMIC_SPECIES<br> Si 28.086 Si.pz-vbc.UPF<br>ATOMIC_POSITIONS<br> Si 0.00 0.00 0.00 <br> Si 0.25 0.25 0.25 <br>K_POINTS automatic<br> 4 4 4 1 1 1<br>EOF<br><br>/home/bramha/espresso-5.0.1/bin/pw.x < <a href="http://si.scf.in" target="_blank">si.scf.in</a> > si.scf.out<br>
<br>grep -e 'lattice parameter' -e ! si.scf.out | \<br> awk '/lattice/{alat=$(NF-1)}/!/{print alat, $(NF-1)}' >> si.etot_vs_alat<br><br>done<br clear="all"><br>Please any type of comments are appreciated.<span class="HOEnZb"><font color="#888888"><br>
<br>-- <br>Thanks and Regards<br>Bramha Prasad Pandey<br>Ph.D Student Indian School of Mines(ISM)<br>Dhanbad, INDIA.<br><br>
</font></span></blockquote></div><br><br clear="all"><br>-- <br>Thanks and Regards<br>Bramha Prasad Pandey<br>Ph.D Student Indian School of Mines(ISM)<br>Dhanbad, INDIA.<br><br>