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techfan

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liliangfang

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didadida321: ½ð±Ò+2, ¡ï¡ï¡ïºÜÓаïÖú 2012-05-04 09:48:48
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2Â¥2012-05-04 09:00:39
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liliangfang

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sunyang1988: ½ð±Ò+1, лл°ïÖú 2012-05-04 12:08:10
#!/bin/sh
rm WAVECAR
for i in 250 300 350 400 450 500 550 600
do
cat > INCAR < System = Si
ENCUT = $i
ISTART = 0
ICHARG = 2
ISMEAR = 0
SIGMA = 0.1
PREC = Accurate
!
echo "ENCUT = $i eV" ;  mpdboot ; mpirun -np 4 vasp
E=`grep "TOTEN" OUTCAR | tail -1 | awk '{printf "%12.6f\n",$5}'`
KP=`grep "irreducible" OUTCAR | tail -1 | awk '{printf "%5i \n", $2 }'`
echo $i $KP $E >> comment
done
Õâ¸öÄã×îºÃ²»ÊÇÓø´ÖƵģ¬×Ô¼º´ò½øÈ¥£¬Õâ¸ömpdboot ; mpirun -np 4 vasp
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  • ¸½¼þ 1 : encut
  • 2012-05-04 09:05:15, 391 bytes
3Â¥2012-05-04 09:05:16
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didadida321

½ð³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
3Â¥: Originally posted by liliangfang at 2012-05-04 09:05:16:
#!/bin/sh
rm WAVECAR
for i in 250 300 350 400 450 500 550 600
do
cat > INCAR <<!
System = Si
ENCUT = $i
ISTART = 0
ICHARG = 2
ISMEAR = 0
SIGMA = 0.1
PREC = Accurate
!
echo  ...

ллÁË
4Â¥2012-05-04 09:48:55
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
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