View source for VASP Example: Script for Generating a Volume-Energy curve

To generate a simple Volume~Energy curve, you may use the following script iteratively, below is shown for an Al (fcc) system:

<pre>
rm Summary latconst energies evfit.*
for a in `seq -w 3.0 0.02 5.0`
do
echo "a= $a"
cat >POSCAR <<!
Al_FCC
1
$a 0.00 0.00
0.00 $a 0.00
0.00 0.00 $a
4
Direct
0.00000000 0.00000000 0.0000000
0.50000000 0.00000000 0.5000000
0.50000000 0.50000000 0.0000000
0.00000000 0.50000000 0.5000000
!
mpirun -np 4 vasp
E=`tail -n 2 OSZICAR | awk '{ print $3}'`
echo $a $E >> Summary
cleanvaspfiles
done
</pre>


[[Category: Script]]
[[Category: VASP]]