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qiudong1009

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muzi1984

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ÒýÓûØÌû:
Originally posted by qiudong1009 at 2011-03-08 10:15:06:
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babaleo

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zzy870720z(½ð±Ò+2): ллָµã 2011-03-08 22:56:12
muzi1984(½ð±Ò+5): ºÃ 2011-03-11 14:56:45
MS »á×Ô¶¯ÔÚÄãÉèµÄEcut¸½½ü¼ÆËãÒòÓÐÏÞbasis setËùÖÁ¿ÉÄÜÎó²î£¬ÕâÀïʱ˵û¼ÓУÕýʱµÄÄÜÁ¿£¬ ÔÙÍùÏ£¬Ó¦¸ÃÄÜÕÒµ½¼ÓÁ˽ÏÕýºóµÄÄÜÁ¿¡£
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muzi1984

ľ³æ (СÓÐÃûÆø)


ÒýÓûØÌû:
Originally posted by babaleo at 2011-03-08 21:14:30:
MS »á×Ô¶¯ÔÚÄãÉèµÄEcut¸½½ü¼ÆËãÒòÓÐÏÞbasis setËùÖÁ¿ÉÄÜÎó²î£¬ÕâÀïʱ˵û¼ÓУÕýʱµÄÄÜÁ¿£¬ ÔÙÍùÏ£¬Ó¦¸ÃÄÜÕÒµ½¼ÓÁ˽ÏÕýºóµÄÄÜÁ¿¡£

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babaleo

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youzhizhe(½ð±Ò+2): лл½»Á÷¡£ 2011-03-10 11:31:53
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Originally posted by muzi1984 at 2011-03-09 08:33:56:
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6Â¥2011-03-10 08:33:52
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nwx_ky

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7Â¥2011-03-10 10:31:47
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nwx_ky

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zzy870720z(½ð±Ò+1): ¹ÄÀø½»Á÷ 2011-03-10 12:33:26
Éú³ÉµÄ*****.castepÀïÓÐÊÕÁ²ÅжϵÄÁбí, ËùÓÐÊÕÁ²ÅжÏÏÔʾȨ"Yes" ,ÕâÊDz»ÊDZíÃ÷ÊÕÁ²Ñ½¡£
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babaleo

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zhang668(½ð±Ò+1): ¶àл½»Á÷ 2011-03-10 19:00:09
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Originally posted by nwx_ky at 2011-03-10 10:32:59:
Éú³ÉµÄ*****.castepÀïÓÐÊÕÁ²ÅжϵÄÁбí, ËùÓÐÊÕÁ²ÅжÏÏÔʾȨ"Yes" ,ÕâÊDz»ÊDZíÃ÷ÊÕÁ²Ñ½¡£

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muzi1984

ľ³æ (СÓÐÃûÆø)


ÒýÓûØÌû:
Originally posted by babaleo at 2011-03-10 08:33:52:
Éú³ÉµÄ*****.castepÀïÓÐÊÕÁ²ÅжϵÄÁбí, ËùÓÐÊÕÁ²ÅжÏÏÔʾȨ"Yes" »ò"NO". Èç¹ûûÊÕÁ², »¹»áÓÐ"Warning Mesage". ÔÙ×Ðϸ¿´¿´ÄãµÄ*****.castepÎļþ¾ÍÖªµÀÁË.

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Final energy, E             =  -6862.864175901     eV
Final free energy (E-TS)    =  -6862.864175901     eV
(energies not corrected for finite basis set)

NB est. 0K energy (E-0.5TS)      =  -6862.864175901     eV
10Â¥2011-03-10 22:30:13
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jinzhulin000

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11Â¥2011-03-11 08:22:33
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babaleo

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gzqdyouxia(½ð±Ò+2): ллÌáʾ 2011-03-11 12:04:59
ÒýÓûØÌû:
Originally posted by muzi1984 at 2011-03-10 22:30:13:
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µ«ÊÇÎÒµÄ .castepÎļþÀïûÓÐwarning, ҲûÓÐÏÔʾYes »òÕßÊÇNo£¬£¨ÎÒ¼ÆËãµÄµ¥µãÄÜ£©£¬²»ÖªµÀÔõôÕâÑùËã²»ËãÊÕÁ²£¿


Final energy, E             =  -6862.864175901     eV
Final free ener ...

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13Â¥2011-03-11 11:53:58
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babaleo

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gzqdyouxia(½ð±Ò+1): ллÌáʾ 2011-03-11 12:44:07
zzy870720z(½ð±Ò+1): ллÉÏ´«×ÊÔ´ 2011-03-11 20:52:07
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muzi1984

ľ³æ (СÓÐÃûÆø)


ÒýÓûØÌû:
Originally posted by babaleo at 2011-03-11 12:31:39:
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15Â¥2011-03-11 14:40:32
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zdsk

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2011-03-11 08:44   »Ø¸´  
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