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frank_zhan

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sunyang1988: ½ð±Ò+1, лл½»Á÷ 2012-07-19 23:05:58
huazhorg: ½ð±Ò+2, ¡ïÓаïÖú 2012-07-20 09:34:52
ÒýÓûØÌû:
10Â¥: Originally posted by huazhorg at 2012-07-19 10:57:50
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     Atom #   1: total charge =   6.7316, s =  1.6644, p =  5.0672,
     Atom #   2: total charge =   0.5749, s =  0.5749, p =  0.0000,
     Atom #   3: total charge =   0.5736, s =  0.57 ...

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The spilling parameter measures the ability of the basis provided by the pseudo-atomic wfc to represent the PW eigenstates, by measuring how much of the subspace of the Hamiltonian eigenstates falls outside the subspace spanned by the atomic basis¡£
frank_zhan,zy2zhan@gmail.com
11Â¥2012-07-19 14:56:12
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huazhorg

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ÒýÓûØÌû:
11Â¥: Originally posted by frank_zhan at 2012-07-19 14:56:12
spilling parameter¾ÍÊǽâÊÍΪʲô×ܹ²µÄ×ªÒÆµçºÉ²»Îª0µÄ¡£Çë¿´ÏÂÃæÒ»¶Î»°µÄ½âÊÍ£º
The spilling parameter measures the ability of the basis provided by the pseudo-atomic wfc to represent the PW eigensta ...

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12Â¥2012-07-19 16:30:09
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goldenfisher

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sunyang1988: ½ð±Ò+1, ר¼Ò¿¼ºË, лл½»Á÷ 2012-07-19 23:06:27
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http://iopscience.iop.org/0953-8984/22/22/225501/
13Â¥2012-07-19 16:38:04
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souledge

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13Â¥: Originally posted by goldenfisher at 2012-07-19 16:38:04
ÕâÊÇLowdinµçºÉ¼ÆËãµÄÎÊÌ⣬Óë±¾ÉíÌåϵÎ޹ء£Äã×Ðϸ¿´¿´LowdinµçºÉ·ÖÎöµÄÔ­ÎÄ£¬ÔÚ½áºÏspilling parameter·ÖÎö£¬Ò²Ðí¿ÉÒԻشðÕâ¸öÎÊÌâ¡£
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14Â¥2012-07-19 18:47:39
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Mady_Horse

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3Â¥: Originally posted by huazhorg at 2012-06-06 11:43:45
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3Â¥: Originally posted by huazhorg at 2012-06-06 11:43:45
ллÄãµÄÖ¸µ¼£¡Ã÷°×ÁËһЩ¡£ÓÃÕâÖÖËã·¨£¬ÎªÊ²Ã´Ò»Ð©·Ö×ÓµÄ×ܵçºÉÊý²»Îª0£¿±ÈÈ磺
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