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#!/bin/sh
rm WAVECAR
for i in 400 450 500 520 550 600 650
do
cat > INCAR << !
SYSTEM = SWCNT-la
ENCUT = $i
ISTART = 0 ; ICHARG = 2
ISMEAR=-5
ISPIN = 2
MAGMOM = 48*0 1*1
PREC = Accurate
!
echo "ENCUT = $i eV"
vasp
E=`grep "TOTEN" OUTCAR | tail -1 | awk '{printf "%12.6f \n", $5}'`
echo $i $E >>comment
done

´íÎóÐÅÏ¢£ºrm: cannot remove `WAVECAR': No such file or directory
/opt/gridview/pbs/dispatcher/mom_priv/jobs/2621.node10.SC: line 15: vasp: command not found
grep: OUTCAR: No such file or directory
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yshl7237

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yshl7237

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ÒýÓûØÌû:
Originally posted by mazuju028 at 2011-04-17 20:48:30:
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zsl_321123(½ð±Ò+1): ¸Ðл½¨Òé 2011-04-17 21:49:02
youzhizhe(½ð±Ò+1): лл½»Á÷¡£ 2011-04-18 08:23:28
ÒýÓûØÌû:
Originally posted by yshl7237 at 2011-04-17 21:02:38:
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yshl7237

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ÒýÓûØÌû:
Originally posted by mazuju028 at 2011-04-17 21:29:10:
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