VASP Example Run for Calcium: Run script

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To run VASP for several # of lattice parameters use the shell script below:

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
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