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rm WAVECAR
for i in 100  150  200  250  300  350  400  450  500 550 600
do
cat > INCAR <<!
SYSTEM = bcc Fe
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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0.00  1.00  0.00
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0.5 0.5 0.5

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dengc09

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2Â¥2014-05-23 21:44:08
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Water_0423

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2Â¥: Originally posted by dengc09 at 2014-05-23 21:44:08
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3Â¥2014-05-24 11:53:39
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dengc09

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4Â¥2014-05-24 12:26:58
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Water_0423

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4Â¥: Originally posted by dengc09 at 2014-05-24 12:26:58
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5Â¥2014-05-25 16:15:54
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dengc09

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6Â¥2014-05-25 17:36:57
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Water_0423

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6Â¥: Originally posted by dengc09 at 2014-05-25 17:36:57
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7Â¥2014-05-27 11:17:48
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