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jugengfans

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jugengfans

½ð³æ (ÕýʽдÊÖ)


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2Â¥2010-11-23 12:51:53
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jugengfans

½ð³æ (ÕýʽдÊÖ)


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[ Last edited by jugengfans on 2010-11-24 at 02:16 ]
3Â¥2010-11-23 21:06:22
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Ìú³æ (ÕýʽдÊÖ)


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Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
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4Â¥2014-10-09 16:38:35
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¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
??? spin polarization ??????? CHGCAR
?????????????
?????? spin up + spin down
?????? spin up - spin down

decompose k or band ?? charge  (PARCHG)
?????? CHGCAR ???
???
?????? PARCHG ??  (??????? + ???????)/2
????????@?? k (???@?? band)  spin up ?? partial charge
?????????????@?? k (???@?? band) spin down ?? partial charge
5Â¥2014-10-09 20:26:43
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zuocuiping

ľ³æ (Ö°Òµ×÷¼Ò)


¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ÄúºÃ£¬ÇëÎʽâ¾öÁËÂð£¿ÄÜ·ñ¸ø³ö½â¾ö·½·¨ÄØ£¿
6Â¥2018-02-13 08:07:12
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zuocuiping

ľ³æ (Ö°Òµ×÷¼Ò)


ÒýÓûØÌû:
5Â¥: Originally posted by jpchou at 2014-10-09 20:26:43
Ò»°ã spin polarization Ó‹ËãµÃµ½µÄ CHGCAR
ÆäƒÈÈÝ•þ·Ö³ÉƒÉ²¿·Ý
ǰ°ë¶ÎÊÇ spin up + spin down
áá°ë¶ÎÊÇ spin up - spin down

decompose k or band µÄ charge  (PARCHG)
¸ñʽÊǸú CHGCAR Ò»˜Ó
Òò´Ë
ÄãÖ»Òª ...

ÄúºÃ£¬Õâ¸ö¾ßÌåÔõô²Ù×÷ÄØ£¿Ð»Ð»
7Â¥2018-02-13 08:07:41
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ÒýÓûØÌû:
7Â¥: Originally posted by zuocuiping at 2018-02-13 08:07:41
ÄúºÃ£¬Õâ¸ö¾ßÌåÔõô²Ù×÷ÄØ£¿Ð»Ð»...

¾ßÌå²Ù×÷

1. Òª•þŒ‘³Ìʽ£¬ÈκγÌʽ¶¼¿ÉÒÔ
2. ͸ß^³Ìʽ°Ñ CHGCAR or PARCHG µÄǰ°ë¶ÎƒÈÈÝ×xÈ룬µÃµ½ spin up + spin down
3. ͸ß^³Ìʽ°Ñ CHGCAR or PARCHG µÄáá°ë¶ÎƒÈÈÝ×xÈ룬µÃµ½ spin up - spin down
4. °Ñǰ°ë¶Î¸úáá°ë¶ÎµÄÿһ‚€ücÖ®ÙYÁÏ£¬Ïà¼Óáá³ýÒÔ¶þ£¬¾ÍµÃµ½ spin up
5. °Ñǰ°ë¶Î¸úáá°ë¶ÎµÄÿһ‚€ücÖ®ÙYÁÏ£¬Ïàœpáá³ýÒÔ¶þ£¬¾ÍµÃµ½ spin down
8Â¥2018-02-13 10:48:22
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zuocuiping

ľ³æ (Ö°Òµ×÷¼Ò)


¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ÒýÓûØÌû:
8Â¥: Originally posted by jpchou at 2018-02-13 10:48:22
¾ßÌå²Ù×÷

1. Òª•þŒ‘³Ìʽ£¬ÈκγÌʽ¶¼¿ÉÒÔ
2. ͸ß^³Ìʽ°Ñ CHGCAR or PARCHG µÄǰ°ë¶ÎƒÈÈÝ×xÈ룬µÃµ½ spin up + spin down
3. ͸ß^³Ìʽ°Ñ CHGCAR or PARCHG µÄáá°ë¶ÎƒÈÈÝ×xÈ룬µÃµ½ spin up - spin down
4. °Ñ ...

²»»áд³ÌÐò£¬Ö»»áÓÃvesta²é¿´PARCHG£¬ÎÒÏÖÔÚÒѾ­¼ÆËã³öÒ»¸öÁË£¬²»Öª¸£Ôõô´¦ÀíÁË£¬
9Â¥2018-02-13 13:21:14
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zuocuiping

ľ³æ (Ö°Òµ×÷¼Ò)


¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ÒýÓûØÌû:
8Â¥: Originally posted by jpchou at 2018-02-13 10:48:22
¾ßÌå²Ù×÷

1. Òª•þŒ‘³Ìʽ£¬ÈκγÌʽ¶¼¿ÉÒÔ
2. ͸ß^³Ìʽ°Ñ CHGCAR or PARCHG µÄǰ°ë¶ÎƒÈÈÝ×xÈ룬µÃµ½ spin up + spin down
3. ͸ß^³Ìʽ°Ñ CHGCAR or PARCHG µÄáá°ë¶ÎƒÈÈÝ×xÈ룬µÃµ½ spin up - spin down
4. °Ñ ...

ÓÐûÓÐʲôÈí¼þ¿ÉÒÔ´¦ÀíÄØ£¿
10Â¥2018-02-13 13:24:06
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
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