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#!/bin/sh
rm WAVECAR -rf
for i in 3.7 3.8 3.9 4.0 4.1;do
cat >POSCAR <<!
Pd:fcc
$i
0.5 0.5 0.0
0.0 0.5 0.5
0.5 0.0 0.5
1
cartesian
0 0 0
!
echo "a = $i"; vasp
E=`grep "TOTEN" OUTCAR | tail -1 | awk '{printf "%12.6f \n" , $5 }'`
echo $i $E >> SUMMARY.fcc
done
cat SUMMARY.fcc
ÔËÐÐÍ꣬»á³öÏÖÁ½¸öÎļþ¡°***.e44193¡±ºÍ¡°***.o44193¡±£¨ÐǺÅΪ½Å±¾ÎļþÃû£©£¬¡°***.e44193¡±ÊÇ´íÎóÎļþ°É£¡ÀïÃæÄÚÈÝÈçÏ£º
FORTRAN STOP
FORTRAN STOP
FORTRAN STOP
FORTRAN STOP
FORTRAN STOP
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[ Last edited by cumtòåòå on 2013-8-18 at 11:31 ]
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