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corbin

Òø³æ (СÓÐÃûÆø)

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Fe                   must be in PAO.Basis (it has semicore states)

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  0  2  P
  6. 0.
  2  2
  0. 0.
%endblock PAO.Basis
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» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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fzx2008

ÈÙÓþ°æÖ÷ (ÖøÃûдÊÖ)

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Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
hedaors(½ð±Ò+1):лл»Ø¸´ 2010-07-12 22:59:47
ØÍÊÆÖж࿼ÂÇÁ˼¸¸ö¼Ûµç×Ó£¡
2Â¥2010-07-12 21:59:18
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goldenfisher

½ð³æ (ÖøÃûдÊÖ)

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hedaors(½ð±Ò+1):лл»Ø¸´ 2010-07-12 22:59:52
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3Â¥2010-07-12 22:08:08
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corbin

Òø³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
Originally posted by fzx2008 at 2010-07-12 21:59:18:
ØÍÊÆÖж࿼ÂÇÁ˼¸¸ö¼Ûµç×Ó£¡

ÎÒÊǸöÐÂÊÖ£¬ÇëÎÊÒ»ÏÂBasisºÍPseudopotentialsÓÐÊ²Ã´Çø±ð£¿ÒòΪÎÒ²»ÊÇÌ«Àí½âÄã˵µÄ»°£¬Ð»Ð»ÁË
4Â¥2010-07-13 09:16:36
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corbin

Òø³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
Originally posted by goldenfisher at 2010-07-12 22:08:08:
°ëо̬£¬Ö¸µÄÊdzýÁË×îÍâ²ã¼Ûµç×ÓÍ⣬»¹¼ÓÈëÁËÄڿDzãÖеÄijЩµç×Ó¡£±ÈÈçÄãµÄFe£¬×îÍâ²ã±¾À´Ö»ÓÐ8¸ö¼Ûµç×Ó£¬µ«ÊÇÄã¿ÉÒÔ¼ÓÉÏ3s3p̬£¬³ÉΪ16¸ö¼Ûµç×Ó¡£

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%block PAO.Basis
    Fe  2  0.0
      n=4  0  2  P
        0.0   0.0
      n=3  2  2  P
        0.0   0.0
%endblock PAO.Basis

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5Â¥2010-07-13 09:20:06
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dalongmao

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