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aasan

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Çë¿´£º
POSCAR£º
Si-diamond
5.430
0.0        0.5        0.5
0.5        0.0        0.5
0.5        0.5        0.0
2
Direct
0.0        0.0        0.0
0.25        0.25        0.25

KPOINTS£º
Automatic generation
0
Monhkorst-Pack
9        9        9
0.0        0.0        0.0

ÔÚÓÃshell½Å±¾£¨ºòפ·å½²ÒåËùÁУ©
#!/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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bird007

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xiaohunhun(½ð±Ò+1):xiexie 2010-05-11 23:42:51
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babaleo

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xiaohunhun(½ð±Ò+2):xiexie 2010-05-11 23:43:01
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 }' `
4Â¥2010-05-11 21:29:25
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aasan

½ð³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
Originally posted by babaleo at 2010-05-11 21:29:25:
E='grep "TOTEN" OUTCAR | tail -1 | awk '{printf "%12.6f \n", $5 }''
µÚÒ»¸öºÍ×îºóµ¥Òý ¸Ä³É`£¬ ÕæÈ·µÄÈçÏ£º
E=`grep "TOTEN" OUTCAR | tail -1 | awk '{printf "%12.6 ...

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5Â¥2010-05-12 09:31:24
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calos818

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