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#!/bin/sh
for  i  in 350  400  450  500  550  600 650 700
do
cat > INCAR << !
SYSTEM = LMP
ENCUT = $i
ISTART = 0 ; ICHARG = 2
LDAU = .TRUE
LDAUTYPE = 1
LDAUL = -1 2 2 -1 -1
LDAUU = 0 5.5 5.5 0 0
LDAUJ = 0 1 1 0 0
ISPIN = 2
MAGMOM = 4*0 1*7 2*-7 1*7 4*0 16*0
ISMEAR = 0; SIGMA = 0.05
NELM = 30
LMIXMIX =4
LREAL = Auto
PREC = High
!
echo "ENCUT = $i eV" ;  mpirun -np 16 vasp5
E=$(grep "energy without entropy" OUTCAR | tail -1| awk '{printf "%12.6f \n", $5}')
echo $i  $E >>comment
done
KPOINTS ÓÃµÄ 3  6  9
½á¹ûÊÇÕâÑù£º
350        -200.25397
400        -199.72309
450        -199.49069
500        -199.42421
550        -199.44941
600        -199.49795
650        -199.53697
700        -199.57734
KµãҲȡ¹ýºÜ´óµÄ Ç÷ÊÆÒ²ÊÇÕâÑù  sigma Ò²ÊÔÁ˲»Í¬µÄÖµ  ÄÜÁ¿Ê¼ÖÕ¶¼µ½²»ÁËÎȶ¨µÄÖµ  ÁíÍâÎÒÕâ¸öPOSCARÊÇÓõÄÓÅ»¯ºÃµÄ½á¹¹£¬ÎÒÕâ¸öÌåϵÊÇ·´Ìú´Å½á¹¹£¬ËùÒÔ¼Ó×ÔÐý¼Ó£Õ£¬µ«ÎÒÒ²ÊÔ¹ý²»¼ÓµÄ£¬ÄÜÁ¿Ç÷ÊÆÒ²ÊÇÕâÑù£¬È»ºóÓÃÎÄÏ×µÄÖµ520 À´²âKµã  ÒѾ­Ôö´óµ½7 15 19ÁË   ÄÜÁ¿»¹ÊÇÒ»Ö±½µµÍ  ¸ù±¾¿´²»µ½ÄÜÁ¿±ä»¯Ð¡Óë1mevµÄÏ£Íû°¡¡­¡­  ¸÷λ´óÉñ³öÀ´Ö¸µãÒ»¶þ°É£¬ÎÒʵÔÚûÕÐÁË¡­¡­   ¸Ð¼¤²»¾¡°¡£¡£¡£¡
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kelly612

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kelly612: ½ð±Ò+5 2013-11-11 15:05:53
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kelly612

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2Â¥: Originally posted by Ð¥ÓîÌìÑÄ at 2013-11-10 22:53:45
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3Â¥2013-11-11 15:07:28
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Õˆ†–ϵ½yÊÇ bulk or surface or molecule (cluster?)
unit cell ¶à´ó?

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(ÒòžéÄã NELM =30 ±ÈîAÔOµÄ 40 ߀ҪµÍ£¬
  ß@˜ÓÊÇÓÐΣëUµÄ
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