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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"
/public/software/vasp5.2/vasp.5.2/vasp
E=`grep "TOTEN" OUTCAR | tail -1 | awk '{printf "%12.6f \n", $5}'`
echo $i $E >>comment
done
´íÎóÐÅÏ¢£ºENCUT = 400 eV running on    1 nodes
distr:  one band on    1 nodes,    1 groups
vasp.5.2.2 15Apr09 complex
ERROR: the following files does not exist POSCAR
rm: cannot remove `WAVECAR': No such file or directory
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zhang668(½ð±Ò+1): ¶àлÌáʾ 2011-04-19 15:44:56
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zhang668(½ð±Ò+1): ¶àлÌáʾ 2011-04-19 15:45:03
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3Â¥2011-04-19 11:59:10
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yshl7237

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yshl7237

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Originally posted by hedaors at 2011-04-19 11:59:10:
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zhang668(½ð±Ò+2): ¶àлÏêϸָµ¼ 2011-04-19 15:45:28
yshl7237(½ð±Ò+5): ·Ç³£¸Ðл 2011-04-25 22:35:43
ellsaking(1STÇ¿Ìû+1): 2011-04-26 14:50:37
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Originally posted by yshl7237 at 2011-04-19 12:48:42:
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6Â¥2011-04-19 14:11:24
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yshl7237

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Originally posted by youzhizhe at 2011-04-19 14:11:24:
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2¡¢Çë¼ì²éPOSCARÊDz»ÊÇ´ÓwindowsϵͳϽ¨Á¢µÄ£¬ÔÚlinuxϵͳÏÂÍü¼Çdos2unix´¦Àíһϣ»
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zsl_321123(½ð±Ò+1): ¹ÄÀø½»Á÷ 2011-05-01 10:58:44
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Originally posted by yshl7237 at 2011-04-19 15:13:54:
ллÄú¡£ÄÇÊDz»ÊÇ´ÓwindowÉϽ¨Á¢µÄÊäÈëÎļþ¶¼ÒªÔÚlinuxϵͳdos2unix´¦Àíһϰ¡£¿£¿

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8Â¥2011-04-19 18:27:28
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yshl7237

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Originally posted by youzhizhe at 2011-04-19 18:27:28:
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