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huazhorg

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self-consistent calculation ¼ÆËãµ½100²½¾Í½áÊø£¬ÊÇÒòΪĬÈϵÄelectron_maxstep¾ÍÊÇ100£¬ÄãÒѾ­µ½ÁËÕâ¸öÑ­»·²½ÊýµÄ×î¸ßÏÞÖÆÁË¡£Ï൱¼ÆË㾫¶È»¹Ã»´ïµ½ÒªÇó¾ÍÍ˳öÁË£¬×ÔÈ»ÄÑÒÔÊÕÁ²¡£Òª½â³ýÕâ¸öÏÞÖÆ£¬¿ÉÒÔ°Ñ×ÔÇ¢¼ÆËãµÄ×î¸ß²½Êý²ÎÊýelectron_maxstepÉèÖôóһЩ£¬±ÈÈç300£¬400£¬500¶¼ÐУ¬´óµãÄܱ£Ö¤×ÔÇ¢¼ÆË㾫¶ÈÊÕÁ²µ½Ö¸¶¨µÄãÐÖµÖ®ÄÚ¡£
11Â¥2012-07-23 09:34:40
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cj4566

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11Â¥: Originally posted by huazhorg at 2012-07-23 09:34:40
self-consistent calculation ¼ÆËãµ½100²½¾Í½áÊø£¬ÊÇÒòΪĬÈϵÄelectron_maxstep¾ÍÊÇ100£¬ÄãÒѾ­µ½ÁËÕâ¸öÑ­»·²½ÊýµÄ×î¸ßÏÞÖÆÁË¡£Ï൱¼ÆË㾫¶È»¹Ã»´ïµ½ÒªÇó¾ÍÍ˳öÁË£¬×ÔÈ»ÄÑÒÔÊÕÁ²¡£Òª½â³ýÕâ¸öÏÞÖÆ£¬¿ÉÒÔ°Ñ×ÔÇ¢¼ÆËãµÄ ...

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12Â¥2012-07-23 09:53:17
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itpfeng

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13Â¥2012-07-23 22:53:55
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cj4566

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13Â¥: Originally posted by itpfeng at 2012-07-23 22:53:55
°³ÓиöÎÊÌ⣨²»¹ØÂ¥Ö÷µÄÇóÖú£©£¬Â¥Ö÷ÉèµÄunit cell̫СÁ˵ã°É£¬ÕâÑùÉÏÃæÎü¸½µÄÌåϵ¸úÏàÁÚ¾§°ûÖеÄÌåϵҲÀëµÃÓеãÌ«½üÁË£¬Ã»ÓÐÔ¶µ½²»ÊÜÓ°ÏìµÄµØ²½¡£

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14Â¥2012-07-24 06:31:43
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