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jpchou

ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)

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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
ÔÙŒ¦ WAVECAR ×÷ˆD
¾Í¿ÉÒÔÖªµÀÆ䌦·QÐÔ

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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
    ³Ìʽ²»ºÃŒ‘
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5Â¥2014-06-23 20:01:22
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
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jpchou

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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
·ûÌ–¶¨ÁxÈçÏÂ
http://www.pci.tu-bs.de/aggericke/PC4e/Kap_IV/Mulliken.html

º††ÎÕf¾ÍÊÇ
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›]º†?ã¾ÍÊÇ A or B
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¾ÍÒª°Ñ wavefunction ®‹³ö?í¿´

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2Â¥2014-06-23 16:34:46
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lchchl

Í­³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
2Â¥: Originally posted by jpchou at 2014-06-23 16:34:46
·ûÌ–¶¨ÁxÈçÏÂ
http://www.pci.tu-bs.de/aggericke/PC4e/Kap_IV/Mulliken.html

º††ÎÕf¾ÍÊÇ
Óк†?ã¾ÍÊÇE
›]º†?ã¾ÍÊÇ A or B
ÖÁì¶ 1, 2, g, u, ', ''
¾ÍÒª°Ñ wavefunction ®‹³ö?í¿´

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3Â¥2014-06-23 19:16:00
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lchchl

Í­³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
2Â¥: Originally posted by jpchou at 2014-06-23 16:34:46
·ûÌ–¶¨ÁxÈçÏÂ
http://www.pci.tu-bs.de/aggericke/PC4e/Kap_IV/Mulliken.html

º††ÎÕf¾ÍÊÇ
Óк†?ã¾ÍÊÇE
›]º†?ã¾ÍÊÇ A or B
ÖÁì¶ 1, 2, g, u, ', ''
¾ÍÒª°Ñ wavefunction ®‹³ö?í¿´

³ýÁË®‹³ö?í¿´~߀ÓЛ]ÓЄe ...

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4Â¥2014-06-23 19:17:49
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lchchl

Í­³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
5Â¥: Originally posted by jpchou at 2014-06-23 20:01:22
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
ÔÙŒ¦ WAVECAR ×÷ˆD
¾Í¿ÉÒÔÖªµÀÆ䌦·QÐÔ

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1. СµÜ›]×öß^ß@˜ÓµÄ·Ö ...

ËƺõÊÖ²áÉÏ˵µÄhttp://cms.mpi.univie.ac.at/vasp/guide/node145.html²¢²»ÊÇ»­³ö²¨º¯Êý£¬¶øÊÇ´ÓÒ»¸öÊÕÁ²µÄ²¨º¯Êý³ö·¢£¬¼ÆËãpartial charge density
ΪʲôСľ³æÿÌ춼ÊÇ¿ÛËĸö½ð±Ò£¡£¡£¡£¡£¡£¡
6Â¥2014-06-23 20:37:43
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

jpchou

ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)

¡ï ¡ï ¡ï
franch: ½ð±Ò+3, лл»ØÌû½»Á÷¡£¡£¡£ 2014-06-24 11:06:56
ÒýÓûØÌû:
6Â¥: Originally posted by lchchl at 2014-06-23 20:37:43
ËƺõÊÖ²áÉÏ˵µÄhttp://cms.mpi.univie.ac.at/vasp/guide/node145.html²¢²»ÊÇ»­³ö²¨º¯Êý£¬¶øÊÇ´ÓÒ»¸öÊÕÁ²µÄ²¨º¯Êý³ö·¢£¬¼ÆËãpartial charge density...

ÊǵØ
ß@ÊÇÓ‹Ëã partial charge density µÄ·½·¨
Ó‹Ëãͬ•r•þÝ”³ö WAVECAR (ºÃÏñ•þ?? ß@ücÎÒ²»´_¶¨)

Óà charge density Ò²º††Î¿ÉÒÔÅДà
µ«ÙYÓ?•þ²»‰ò~Òòžé charge density ƒÈ~ charge ¶¼ÊÇÕýÌ–
WAVECAR ÓÐ phase, •þÓÐÕýØ“Ì–

ÈôÊÇ partial charge density µÄ·½·¨Ÿo·¨Ý”³öŒ¦‘ªµÄ WAVECAR
ÄÇÒ²¿ÉÒÔÖ±½Ó×öÖ¸¶¨ k-point µÄ WAVECAR
ÎÒÏ둪ԓҲÊÇ¿ÉÒÔ
7Â¥2014-06-23 21:12:00
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

lchchl

Í­³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
7Â¥: Originally posted by jpchou at 2014-06-23 21:12:00
ÊǵØ
ß@ÊÇÓ‹Ëã partial charge density µÄ·½·¨
Ó‹Ëãͬ•r•þÝ”³ö WAVECAR (ºÃÏñ•þ?? ß@ücÎÒ²»´_¶¨)

Óà charge density Ò²º††Î¿ÉÒÔÅДà
µ«ÙYÓ?•þ²»‰ò~Òòžé charge density ƒÈ~ charge ¶¼ÊÇÕýÌ–
WAVECAR ÓÐ pha ...

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8Â¥2014-06-23 21:21:26
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

jpchou

ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)

¡ï ¡ï
franch: ½ð±Ò+2, лл»ØÌû½»Á÷¡£¡£¡£ 2014-06-24 11:07:03
ÒýÓûØÌû:
8Â¥: Originally posted by lchchl at 2014-06-23 21:21:26
²»Ì«Àí½â£¬µçºÉÃܶÈÓë¶Ô³ÆÐÔÈçºÎÁªÏµÆðÀ´...

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9Â¥2014-06-23 21:36:49
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

duxiu727

½ð³æ (СÓÐÃûÆø)

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10Â¥2014-06-23 21:56:13
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