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rm -rf WAVECAR
for i in 150 200 250 300 350 400
do
cat > INCAR <<!
SYSTEM = Si-Diamond
ENCUT = $i
ISTART = 0; ICHARG = 2
ISMEAR = -5
PREC = Accurate
!
echo "ENCUT = $i eV"; mpirun -np 2 vasp
E='grep "TOTEN" OUTCAR |tail-1|awk '{printf"%12.6f \n",$5}''
echo $i $E >>comment
done

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