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hn19870519

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#!/bin/bash
b=10.968
for c in 0.97 0.98 0.99 1.00 1.01 1.02 1.03
do
a=`echo "scale=5; $b * $c" |bc` ×¢ÊÍ£ºscale¾ö¶¨Ð¡Êýµãºó¼¸Î»¡£ÒýºÅÒ»¶¨²»ÄÜ´í£¬×îÍâÃæÒýºÅµÄÊǼüÅÌ×óÉϽÇ1ÅԱߵÄ
mkdir pos.$c
cp INCAR* ./pos.$c
cp KPOINTS* ./pos.$c
cp POTCAR ./pos.$c
cat > ./pos.$c/POSCAR < system
1.000000000000000
10.968000000000000       0.000000000000000       0.000000000000000
0.000000000000000      10.968000000000000       0.000000000000000
0.000000000000000       0.000000000000000        $a
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!
done

[ Last edited by zzy870720z on 2011-5-17 at 12:19 ]
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hn19870519

ľ³æ (ÕýʽдÊÖ)

jjdg: лл²ÎÓë 2011-05-19 02:14:59
½Å±¾ÔËËãµÄ½á¹û
system
1.000000000000000
10.968000000000000       0.000000000000000       0.000000000000000
0.000000000000000      10.968000000000000       0.000000000000000
0.000000000000000       0.000000000000000        10.63896
62 2
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2Â¥2011-04-29 16:44:51
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ÈñÀûµÄË鯬

ľ³æ (ÕýʽдÊÖ)

star watcher

¡ï
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jjdg: лл²ÎÓë 2011-05-19 02:14:53
a=`python -c "print $b*$c"`,bcÌ«Âé·³ÁË
3Â¥2011-04-29 20:23:22
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

fengya0785

Òø³æ (СÓÐÃûÆø)

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Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
jjdg: лл²ÎÓë 2011-05-19 02:14:48
SHELLµÄ¸¡µãÔËËãÌ«Âé·³À²¡£½¨ÒéÓÃperl»ðpython
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4Â¥2011-05-19 00:03:28
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sg18408926

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5Â¥2011-05-19 08:07:45
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baoshi263

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