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cenwanglai

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#!/bin/sh
rm WAVECAR
for i in 150 200 250 300 350
do
cat > INCAR << !
ENCUT = $i
ISART = 0
NCHARG = 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
____________________________________________
ÔËÐкó,commentÀïÖ»ÓÐÒ»ÁÐiµÄÖµ:
150
200
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[ Last edited by wuli8 on 2010-5-31 at 20:41 ]
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xiao72379

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gavinliu7390:ÄÇÑù¾Í²»ºÃ»­Í¼ÁË£¬´ï²»µ½Ð§¹û£¡ 2010-03-26 11:09
cenwanglai(½ð±Ò+1): 2010-03-26 14:35
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echo $i >>comment
echo $E>>comment
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2Â¥2010-03-26 10:21:08
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happyjwx

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gavinliu7390(½ð±Ò+1):лл£¡ 2010-03-26 11:10
cenwanglai(½ð±Ò+2):ȷʵÊǿյÄ,¿ÉÄÜÊÇEºóÃæ±í´ïʽµÄÓï·¨»ò·ûºÅ´íÎó. 2010-03-26 14:49
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3Â¥2010-03-26 10:30:45
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star watcher

¡ï
gavinliu7390(½ð±Ò+1):лл£¡ 2010-03-26 11:10
ÒýÓûØÌû:
Originally posted by cenwanglai at 2010-03-26 09:35:27:
#!/bin/sh
rm WAVECAR
for i in 150 200 250 300 350
do
cat > INCAR << !
ENCUT = $i
ISART = 0
NCHARG = 2
ISMEAR = -5
PREC = Accurate
!
echo "ENCUT = $i eV"; time vasp
E ...

grepÇ°ÃæºÍ×îºóÓ¦¸ÃÊÇ·´ÒýºÅ°É£¿
4Â¥2010-03-26 10:31:38
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

gavinliu7390

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¡ï ¡ï
cenwanglai(½ð±Ò+2): 2010-03-26 14:36
qasd(½ð±Ò+2):лл 2010-03-26 22:55
E= 'grep "TOTEN" OUTCAR | tail -1 | awk '{printf "%12.6f \n" ,$5}''
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E=`grep "TOTEN" OUTCAR | tail -1 | awk '{printf "%12.6f \n" ,$5}' `
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5Â¥2010-03-26 11:12:07
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shrek826

½ð³æ (СÓÐÃûÆø)

¡ï ¡ï
cenwanglai(½ð±Ò+2): 2010-03-26 14:36
qasd(½ð±Ò+2):лл 2010-03-26 22:55
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E=$(grep "TOTEN" OUTCAR | tail -1 | awk '{printf "%12.6f \n" ,$5}' )
6Â¥2010-03-26 12:20:11
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

stractor

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gavinliu7390(½ð±Ò+1):лл½»Á÷£¡ 2010-05-31 13:33:53
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7Â¥2010-05-31 13:30:09
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