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gmy1990

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[ÇóÖú] No initial positions read in

Õâ¶Îʱ¼ä×ÔѧVASP,Åܹý¼¸¸öÀý×Ó£¬½ñÌìÕÕ×ÅÀý×Ó£¬ÓÃ×Ô¼ºµÄÌåϵ´´½¨ËĸöÊäÈëÎļþ£¬ÅÜÒ»±é±¨´í No initial positions read in£¬ÂÛ̳ËÑË÷ÁËÏ£¬ËµÊÇPOSCARÎļþÓÐÎÊÌ⣬Ȼºó¸Ä¹ý¼¸´Î£¬»¹ÊÇÄǸö±¨´í£¬ÏÖÔÚÌùÉÏÀ´¸ø¸÷λ¿´¿´£¬³õѧ²»¶®£¬»¶Ó­ÅÄש£¡
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[ Last edited by gmy1990 on 2011-5-23 at 20:06 ]
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hn19870519

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Originally posted by gmy1990 at 2011-05-23 22:47:32:
VASP found    216 degrees of freedom                                            |
|      the temperature will equal 2*E(kin)/ (degrees of freedom)                 |
|      this differs from pr ...

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14Â¥2011-05-24 08:32:32
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enola

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gmy1990(½ð±Ò+2): лл£¬ÕâÑùÊÔ¹ý£¬»¹ÊDz»ÐС£ 2011-05-23 20:03:28
franch(½ð±Ò+1): лл»ØÌû½»Á÷ 2011-05-23 21:31:57
ÒýÓûØÌû:
Originally posted by gmy1990 at 2011-05-23 16:33:24:
Õâ¶Îʱ¼ä×ÔѧVASP,Åܹý¼¸¸öÀý×Ó£¬½ñÌìÕÕ×ÅÀý×Ó£¬ÓÃ×Ô¼ºµÄÌåϵ´´½¨ËĸöÊäÈëÎļþ£¬ÅÜÒ»±é±¨´í No initial positions read in£¬ÂÛ̳ËÑË÷ÁËÏ£¬ËµÊÇPOSCARÎļþÓÐÎÊÌ⣬Ȼºó¸Ä¹ý¼¸´Î£¬»¹ÊÇÄǸö±¨´í£¬ÏÖÔÚÌùÉÏÀ´¸ø¸÷λ¿´ ...

gmy1990 , ²»ÄÜÖ±½Ó°ÑMSµÄ×ø±êcopy¹ýÀ´£¬Òª°ÑÔªËØ·ûºÅ³ýµô£¬»¹ÓÐÄǸö1£¬2 ¡£¡£Ò²ÒªÈ¥µô£¬Ö»ÁôÏÂ×ø±ê¡£¡£ÊÔÊÔ
timeflies..
2Â¥2011-05-23 16:54:56
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gmy1990

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Originally posted by enola at 2011-05-23 16:54:56:
gmy1990 , ²»ÄÜÖ±½Ó°ÑMSµÄ×ø±êcopy¹ýÀ´£¬Òª°ÑÔªËØ·ûºÅ³ýµô£¬»¹ÓÐÄǸö1£¬2 ¡£¡£Ò²ÒªÈ¥µô£¬Ö»ÁôÏÂ×ø±ê¡£¡£ÊÔÊÔ

ÎÒÊÔ¹ýµÄѽ£¬¸½¼þÀïµÄÊÇÎÒ×îºóÒ»´Î³¢ÊÔµÄPOSCARÎļþ£¬ÎÒÓõÎÊÇvasp5.2£¬¿´µ½Óеط½ËµÒª¼ÓÔªËØ·ûºÅ£¬¾Í.....ÕÕÄã˵µÄÊÔ¹ý£¬»¹ÊDZ¨ÄǸö´í.
3Â¥2011-05-23 17:08:38
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sunyang1988

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franch(½ð±Ò+1): лл»ØÌû½»Á÷ 2011-05-23 21:32:18
gmy1990(½ð±Ò+1): лл£¡ 2011-05-24 12:55:11
gmy1990(½ð±Ò+1): лл£¡ 2011-05-24 14:31:51
vasp5.2²»ÐèÒª¼ÓÔªËØ·ûºÅ£¬¼ÓÉÏÒ²¿ÉÒÔ£¬²»¼ÓÖ±½ÓÓÃ4.6µÄҲûÎÊÌ⣬¹Ø¼üÊÇÄã¼ÓµÄµØ·½²»¶Ô£¬ÔªËØ·ûºÅ¼ÒÔÚ¾§°û²ÎÊýºóÃæÄÇÒ»ÐУ¬¶ø²»ÊÇÔ­×Ó×ø±êÇ°Ãæ
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4Â¥2011-05-23 19:38:47
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