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qishiyy

Òø³æ (СÓÐÃûÆø)

[ÇóÖú] VASP ÖÐENCUT²âÊԽű¾shell½Å±¾³ö´í ÒÑÓÐ1È˲ÎÓë

ÔËÐÐ ºîÖù·åµÄrun_ecut.sh£¬£¬ÎªÊ²Ã´³öÏÖÕâÑùµÄ´íÎó!!!!!!!
run_ecut.sh: line 17: syntax error: unexpected end of file

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rm -rf 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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jpchou

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qishiyy(fzx2008´ú·¢): ½ð±Ò+2, лл»ØÌû£¡ 2014-09-24 15:11:13
echo "ENCUT = $i eV"£»time vasp   ß@Ò»ÐÐ
ß@‚€ £» ÓІ–î}
‘ªÔ“ÒªÊÇ  ;
ß@‘ªÓÃÊÇ×ÖówÉÏÈ«ÐÎÅc°ëÐεĆ–î}
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echo "ENCUT = $i eV"
time vasp

·Ö³ÉƒÉÐБªÔ“¾Í¿ÉÒÔ°É
2Â¥2014-09-05 16:52:50
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

qishiyy

Òø³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
2Â¥: Originally posted by jpchou at 2014-09-05 16:52:50
echo "ENCUT = $i eV"£»time vasp   ß@Ò»ÐÐ
ß@‚€ £» ÓІ–î}
‘ªÔ“ÒªÊÇ  ;
ß@‘ªÓÃÊÇ×ÖówÉÏÈ«ÐÎÅc°ëÐεĆ–î}
Ô‡Öø¸Ä³É

echo "ENCUT = $i eV"
time vasp

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ERROR: the following files does not exist POSCAR

µ«ÊÇÎÒµÄĿ¼ÀïÃæÊÇÓÐPOSCAR µÄ£¬
3Â¥2014-09-05 19:04:34
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

lianjiak

½ð³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
3Â¥: Originally posted by qishiyy at 2014-09-05 19:04:34
ÎÒ°´ÕÕÄã˵µÄ¸ÄÁË£¬ÄÜÔËÐÐÁË£¬µ«ÊÇÓгöÏÖÕâ¸ö´íÎó£º

ERROR: the following files does not exist POSCAR

µ«ÊÇÎÒµÄĿ¼ÀïÃæÊÇÓÐPOSCAR µÄ£¬...

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