View source for VASP Example Run for Calcium: Run script

To run VASP for several # of lattice parameters use the shell script below:
<pre>
for a in `seq -w 3.5 0.05 4.5`
do
echo "a= $a"   

cat >POSCAR <<!
Ca_FCC a= 4.05
$a
0.500  0.000  0.500
0.000  0.500  0.500
0.500  0.500  0.000
1
Direct
0.0000000000    0.0000000000    0.0000000000
!

mpirun -np 2 vasp_raptor


E=`tail -n 2 OSZICAR | awk '{ print $3}'`
echo $a $E >> SUMMARY_final

cleanvaspfiles

done
</pre>

[[Category: Script]]