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lchchl

Í­³æ (СÓÐÃûÆø)

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2?: Originally posted by jpchou at 2014-06-23 16:34:46
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http://www.pci.tu-bs.de/aggericke/PC4e/Kap_IV/Mulliken.html

?????f????
?§Ü??????E
?]??????? A or B
??? 1, 2, g, u, ', ''
????? wavefunction ????????

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3Â¥2014-06-23 19:16:00
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lchchl: ½ð±Ò+2, ¡ïÓаïÖú 2014-06-23 20:38:42
franch: ½ð±Ò+2, лл»ØÌû½»Á÷¡£¡£¡£ 2014-06-24 11:06:09
??????x????
http://www.pci.tu-bs.de/aggericke/PC4e/Kap_IV/Mulliken.html

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?§Ü??????E
?]??????? A or B
??? 1, 2, g, u, ', ''
????? wavefunction ????????

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2Â¥2014-06-23 16:34:46
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

lchchl

Í­³æ (СÓÐÃûÆø)

???????:
2?: Originally posted by jpchou at 2014-06-23 16:34:46
??????x????
http://www.pci.tu-bs.de/aggericke/PC4e/Kap_IV/Mulliken.html

?????f????
?§Ü??????E
?]??????? A or B
??? 1, 2, g, u, ', ''
????? wavefunction ????????

???????????~??§­]??e ...

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4Â¥2014-06-23 19:17:49
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jpchou

ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)

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¡ï ¡ï ¡ï
lchchl: ½ð±Ò+1, ¡ïÓаïÖú 2014-06-23 20:38:51
franch: ½ð±Ò+2, лл»ØÌû½»Á÷¡£¡£¡£ 2014-06-24 11:06:25
VASP ƒÈ~͸ß^ band decomposed µÄ·½·¨
http://cms.mpi.univie.ac.at/vasp/guide/node145.html
¿ÉÒÔ decompose band and k-point µÄ WAVECAR
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1. СµÜ›]×öß^ß@˜ÓµÄ·ÖÎö
    ÒÔÉϼƒŒÙ²Âœy
    decompose band ÎÒ×öß^~µ«›]ÓÐÈ¥¿´ß^Æä WAVECAR
    WAVECAR ÎÒ®‹ß^~ µ«Ö»ÓÐ×öß^ gamma point ~›]ÓÐ×öß^ÆäËû k-point
    ÎÒ×öß@ЩµÄÄ¿µØ¸úÄã¬FÔÚ·ÖÎö band structure ÊDz»Ò»˜ÓµÄ
    ²»ß^~ÎÒ²Â~‘ªÔ“Ö»ÊÇŒ¢ß@ƒÉ‚€¼¼ÇɺÏÔÚÒ»Æð×ö~¾Í¿ÉÒÔß_³ÉÉÏÃæÄÇ?ˆˆD
2. WAVECAR ×÷ˆD²»ÊǼþÈÝÒ×µÄÊÂ
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