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gavinliu7390
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2Â¥2010-04-26 11:02:10
nkleof
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3Â¥2010-04-26 11:34:56
cenwanglai
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gavinliu7390(½ð±Ò+1):лл½»Á÷£¡ 2010-04-26 15:12
nkleof(½ð±Ò+1):ллÌÖÂÛ£¡ 2010-04-26 16:36
gavinliu7390(½ð±Ò+1):лл½»Á÷£¡ 2010-04-26 15:12
nkleof(½ð±Ò+1):ллÌÖÂÛ£¡ 2010-04-26 16:36
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4Â¥2010-04-26 12:45:36
nkleof
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5Â¥2010-04-26 16:39:16
zengxiangm
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6Â¥2010-04-26 17:01:54
nkleof
Òø³æ (ÕýʽдÊÖ)
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vasp˵Ã÷ÎĵµÀïÓÐÕâÑùÒ»¾ä For semiconductors or insulators use the tetrahedron method ( ISMEAR=-5), if the cell is too large (or if you use only a single or two k-points) use ISMEAR=0 in combination with a small SIGMA=0.05. ÇëÔÙÏêϸһµãÌÖÂÛһϡ°Ò»¸ö±È½ÏºÏÀíµÄÖµ¡±£¬Õâ¸öÖµÊÇÖ¸ËùµÃµ½µÄ»ù̬ÐÔÖÊÂð£¿Ò²¾ÍÊÇ˵һ°ã·Ç½ðÊô¶¼ÓÃISMEAR=0,SIGMA=0.05±È½ÏºÃ°É£¿ |
7Â¥2010-04-26 17:38:50














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