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liliangfang
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- ºì»¨: 42
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- Ìû×Ó: 1856
- ÔÚÏß: 825.2Сʱ
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- ×¢²á: 2011-04-23
- ÐÔ±ð: GG
- רҵ: ΢/ÄÉ»úеϵͳ
- ¹ÜϽ: µÚÒ»ÐÔÔÀí
2Â¥2012-05-04 09:00:39
liliangfang
ÈÙÓþ°æÖ÷ (ÖøÃûдÊÖ)
- 1STÇ¿Ìû: 7
- Ó¦Öú: 138 (¸ßÖÐÉú)
- ¹ó±ö: 0.952
- ½ð±Ò: 10648.7
- É¢½ð: 4575
- ºì»¨: 42
- ɳ·¢: 3
- Ìû×Ó: 1856
- ÔÚÏß: 825.2Сʱ
- ³æºÅ: 1275010
- ×¢²á: 2011-04-23
- ÐÔ±ð: GG
- רҵ: ΢/ÄÉ»úеϵͳ
- ¹ÜϽ: µÚÒ»ÐÔÔÀí
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sunyang1988: ½ð±Ò+1, лл°ïÖú 2012-05-04 12:08:10
sunyang1988: ½ð±Ò+1, лл°ïÖú 2012-05-04 12:08:10
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#!/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 ¸ù¾ÝÄãÐèÒªÐÞ¸Ä |
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2012-05-04 09:05:15, 391 bytes
3Â¥2012-05-04 09:05:16
didadida321
½ð³æ (ÕýʽдÊÖ)
- Ó¦Öú: 1 (Ó×¶ùÔ°)
- ½ð±Ò: 944.7
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- ºì»¨: 1
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- ÔÚÏß: 166Сʱ
- ³æºÅ: 1702537
- ×¢²á: 2012-03-19
- ÐÔ±ð: GG
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
4Â¥2012-05-04 09:48:55
techfan
Ìú³æ (СÓÐÃûÆø)
- Ó¦Öú: 3 (Ó×¶ùÔ°)
- ½ð±Ò: 31.4
- Ìû×Ó: 165
- ÔÚÏß: 61.5Сʱ
- ³æºÅ: 779793
- ×¢²á: 2009-05-26
- ÐÔ±ð: GG
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
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ÇëÎÊ£¬ÎÒ°´ÕÕÕâ¸ö½Å±¾ÐÞ¸ÄÁËһϣ¬ÏëµÃµ½SIGMAÊýÖµ£¬¿É½á¹ûÈ´ÈçÏ£¬ 0.10 0.000000 0.12 0.000000 0.14 0.000000 0.16 0.000000 0.18 0.000000 0.20 0.000000 0.22 0.000000 0.24 0.000000 0.26 0.000000 0.28 0.000000 0.30 0.000000 ºóÀ´²é¿´ÁËÒ»ÏÂOUTCAR£¬·¢ÏÖ entropy T*S EENTRO = 0.00000000 ¶øÇÒ£¬Ñ»·¶à´Î£¬EENTROÒ»Ö±¶¼Ëã0£¬ÕâÊÇʲôÇé¿ö£¬ÈçºÎÐ޸ģ¿Ð»Ð» |
5Â¥2012-05-04 10:15:02
liliangfang
ÈÙÓþ°æÖ÷ (ÖøÃûдÊÖ)
- 1STÇ¿Ìû: 7
- Ó¦Öú: 138 (¸ßÖÐÉú)
- ¹ó±ö: 0.952
- ½ð±Ò: 10648.7
- É¢½ð: 4575
- ºì»¨: 42
- ɳ·¢: 3
- Ìû×Ó: 1856
- ÔÚÏß: 825.2Сʱ
- ³æºÅ: 1275010
- ×¢²á: 2011-04-23
- ÐÔ±ð: GG
- רҵ: ΢/ÄÉ»úеϵͳ
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sunyang1988: ½ð±Ò+2, лл°ïÖú 2012-05-04 12:08:00
sunyang1988: ½ð±Ò+2, лл°ïÖú 2012-05-04 12:08:00
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- ¸½¼þ 2 : rvasp
- ¸½¼þ 3 : sigma
2012-05-04 10:37:09, 343 bytes
2012-05-04 10:37:09, 450 bytes
2012-05-04 10:37:09, 419 bytes
6Â¥2012-05-04 10:37:11
techfan
Ìú³æ (СÓÐÃûÆø)
- Ó¦Öú: 3 (Ó×¶ùÔ°)
- ½ð±Ò: 31.4
- Ìû×Ó: 165
- ÔÚÏß: 61.5Сʱ
- ³æºÅ: 779793
- ×¢²á: 2009-05-26
- ÐÔ±ð: GG
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
7Â¥2012-05-04 12:42:02
techfan
Ìú³æ (СÓÐÃûÆø)
- Ó¦Öú: 3 (Ó×¶ùÔ°)
- ½ð±Ò: 31.4
- Ìû×Ó: 165
- ÔÚÏß: 61.5Сʱ
- ³æºÅ: 779793
- ×¢²á: 2009-05-26
- ÐÔ±ð: GG
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
8Â¥2012-05-04 13:49:06
liliangfang
ÈÙÓþ°æÖ÷ (ÖøÃûдÊÖ)
- 1STÇ¿Ìû: 7
- Ó¦Öú: 138 (¸ßÖÐÉú)
- ¹ó±ö: 0.952
- ½ð±Ò: 10648.7
- É¢½ð: 4575
- ºì»¨: 42
- ɳ·¢: 3
- Ìû×Ó: 1856
- ÔÚÏß: 825.2Сʱ
- ³æºÅ: 1275010
- ×¢²á: 2011-04-23
- ÐÔ±ð: GG
- רҵ: ΢/ÄÉ»úеϵͳ
- ¹ÜϽ: µÚÒ»ÐÔÔÀí
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sunyang1988: ½ð±Ò+1, лл½»Á÷ 2012-05-04 18:31:34
sunyang1988: ½ð±Ò+1, лл½»Á÷ 2012-05-04 18:31:34
|
#!/bin/sh rm WAVECAR for i in 0.01 0.02 0.04 0.05 0.06 0.08 0.10 0.12 0.14 0.16 0.18 0.20 do cat > INCAR < System = Si ENCUT = 350 ISTART = 0 ICHARG = 2 ISMEAR = 0 SIGMA = $i PREC = Accurate! echo "SIGMA = $i eV" ; vasp TS=`grep "EENTRO" OUTCAR | tail -1 | awk '{printf "%12.6f \n", $5 }'` KP=`grep "irreducible" OUTCAR | tail -1 | awk '{printf "%5i \n", $2 }'` echo $i $TS >>comment done ºìÉ«µÄµØ·½ÐèÒªÄã×Ô¼ºÐ޸ģ¬Èç¹û²»ÐÐÄǾͲ»Êǽű¾µÄÎÊÌâÀ² |
9Â¥2012-05-04 15:42:25
techfan
Ìú³æ (СÓÐÃûÆø)
- Ó¦Öú: 3 (Ó×¶ùÔ°)
- ½ð±Ò: 31.4
- Ìû×Ó: 165
- ÔÚÏß: 61.5Сʱ
- ³æºÅ: 779793
- ×¢²á: 2009-05-26
- ÐÔ±ð: GG
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
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10Â¥2012-05-04 15:51:44













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