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#!/bin/sh
rm 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" ; time vasp
E=¡®grep "TOTEN" OUTCAR | tail -1 | awk ¡¯{printf "%12.6f \n", $5 }¡¯¡®
echo $i $E >>comment
done
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afan0012

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2Â¥: Originally posted by afan0012 at 2015-12-11 08:44:56
cat > INCAR <<!£¬ÕâÀïÎÒ¶¼ÊÇд³Écat > INCAR <<EOF£¬²»ÖªµÀÓÐÊ²Ã´Çø±ð¡£×¼±¸ºÃÊäÈëÎļþ£¬ÔÙ¼ÓÉÏqsubÃüÁî¾Í¿ÉÒÔÁË¡£±ÈÈçcat INCAR ½áÊøºó£¬¼ÓÉÏqsub job.pbs(¼´Ìá½»ÈÎÎñÓõĽű¾)¡£

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