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mazuju028(½ð±Ò+1):лл½»Á÷ 2010-11-07 23:25:34
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12Â¥2010-11-07 21:27:51
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gleerat

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Originally posted by ylli at 2010-11-07 21:15:03:
Ó¦¸ÃÊÇÄãµÄ¼ÆËã²»¹»×¼È·. ÁíÍâ,Äã×¢Òâµ½ÄÜÁ¿±ä»¯ÆäʵÒѾ­ºÜС. ¾ßÌå²»ÊǺÜÇå³þÄãÕâÖÖÔ­Òò. ûÅöµ½¹ý. Äã¹Ì¶¨Ò»¸öºÏÊʵÄkµã,È»ºóÔÙ×öÏ¿´¿´. Ò»¶¨¼Çס, ÆäËû²ÎÊý±£³ÖÒ»ÖÂ,²»ÒªÓò»Í¬µÄ²ÎÊýÈ¥×÷.

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290 -489.279444
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310 -489.317510
320 -489.309982
330 -489.285661
340 -489.261826
350 -489.234883

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PREC = Accurate
ISPIN = 2
MAGMOM = 16*0 16*3 16*-3 32*0
ISMEAR = -5
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LORBIT = 11
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echo "ENCUT = $i eV"
/home/software/openmpi-1.2.2-intel9/bin/mpirun -np 4 /home/bin/vasp.openmpi
E=`grep "TOTEN" OUTCAR | tail -1 | awk '{printf "%12.6f \n", $5 }'`
echo $i $E >>comment
done

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zzy870720z(½ð±Ò+2):ллָ½Ì 2010-11-08 14:48:47
gleerat(½ð±Ò+2):лл½â´ð£¬ÔùËÍ7¸ö½ð±Ò 2010-11-08 21:32:51
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14Â¥2010-11-08 12:57:49
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ym23

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˵ϽضÏÄܺ¬Òå. ½Ø¶ÏÄܾö¶¨×ÅÕ¹¿ªµç×Ó²¨º¯ÊýµÄÆ½Ãæ²¨µÄ¸öÊý. ÔÚÆ½Ã沨(PW)·¨Çó½âµç×Ó²¨º¯ÊýÖÐ, Æ½Ãæ²¨Ó¦¸Ã¹¹³ÉÕý½»¹éÒ»Í걸ϵ, ËùÒÔ¾«È·µÄ½²,ÐèÒªÎÞÇî¶àµÄPWÀ´Õ¹¿ªµç×Ó²¨º¯Êý(¶ÔÆ½Ãæ²¨µÄ²¨Ê¸ÇóºÍ). È»¶ø,ÊýÖµ¼ÆËã ...

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gleerat

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bingmou(½ð±Ò+2):ºÜÏêϸ£¬Ð»Ð» 2010-11-08 18:20:10
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Originally posted by ylli at 2010-11-08 12:57:49:
˵ϽضÏÄܺ¬Òå. ½Ø¶ÏÄܾö¶¨×ÅÕ¹¿ªµç×Ó²¨º¯ÊýµÄÆ½Ãæ²¨µÄ¸öÊý. ÔÚÆ½Ã沨(PW)·¨Çó½âµç×Ó²¨º¯ÊýÖÐ, Æ½Ãæ²¨Ó¦¸Ã¹¹³ÉÕý½»¹éÒ»Í걸ϵ, ËùÒÔ¾«È·µÄ½²,ÐèÒªÎÞÇî¶àµÄPWÀ´Õ¹¿ªµç×Ó²¨º¯Êý(¶ÔÆ½Ãæ²¨µÄ²¨Ê¸ÇóºÍ). È»¶ø,ÊýÖµ¼ÆËã ...

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sunyang1988(½ð±Ò+1):лл½»Á÷ 2010-11-08 19:31:06
gleerat(½ð±Ò+1): 2010-11-13 13:06:39
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Originally posted by ym23 at 2010-11-08 16:26:44:


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bingmou(½ð±Ò+1):¸Ðл²ÎÓë 2010-11-08 18:20:40
gleerat(½ð±Ò+5): 2010-11-08 21:30:23
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Originally posted by gleerat at 2010-11-08 17:28:54:

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Originally posted by ylli at 2010-11-08 18:08:45:

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gleerat

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Originally posted by ylli at 2010-11-08 18:10:00:

¶ÔÓÚFe»ù³¬µ¼ÕâÀàÌåϵºÜÄÑÊÕÁ², ÎÒÌý˵.

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