Znn3bq.jpeg
²é¿´: 1497  |  »Ø¸´: 3
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

Àî¼Ñ¼Ñ¼Ñ

½ð³æ (ÕýʽдÊÖ)

Alice

[ÇóÖú] CASTEP ÈçºÎÔÚµç×ÓÃܶÈͼÖÐͬʱ±íʾ³öÿ¸öµç×ӵĵçºÉ

CASTEP ÈçºÎÔÚµç×ÓÃܶÈͼÖÐͬʱ±íʾ³öÿ¸öµç×ӵĵçºÉ£¬ÒÔ¼°£¬ÈôÓдÅÐԵϰ£¬ÈçºÎÔÚÔ­×Ó¼°µç×ÓͼÖÜΧÏÔʾ³öÿһ¸öµç×ÓËù´øµÄ´ÅÐÔ´óС£¿


ÊÇÔÚ¼ÆËãÄĸöÐÔÖʵÄʱºò»áÓÐÕâÑùµÄ½á¹ûÊä³ö£¿
¼ÆËãµÄʱºòÐèҪ֮ǰÉèÖÃЩʲôÂð£¿

ÈçºÎ²é¿´2DºÍ3DµÄµç×Ó²î·ÖÃܶÈͼ£¿²»ÊÇÇÐÃæµÄµç×Ó²î·ÖÃܶȣ¬ÏñСÇò×´Á¢Ìå3DµÄ£¿

·Ç³£¸Ðл£¬¶à¶à½»Á÷~
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

Í£²»ÏµÄÂíÌ㣬µÎ´ðµÎ´ð~
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

franch

°æÖ÷ (ÖøÃûдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï
Àî¼Ñ¼Ñ¼Ñ: ½ð±Ò+5 2012-07-27 07:37:10
uuv2010: ½ð±Ò+2, ¶àлÏêϸָµ¼ 2012-08-17 15:40:44
ÒýÓûØÌû:
3Â¥: Originally posted by Àî¼Ñ¼Ñ¼Ñ at 2012-07-25 23:21:01
ÊÇÔÚSPIN ÏÂÃæµÄ ÄǸöÊÇÏÔʾ³öÀ´µÄÊÇ´øµÄ×ÔÐýµç×ÓÊýÂ𣿠µ«ÊÇÈç¹û¶¼ÊÇCµÄ»°£¬ÏÔʾ³öÀ´µÄÊÇC1£¬C2£¬ÔõôÅжÏÄÄЩÊÇC1ºÍC2ÄØ£¿...

1.analysis-¡·population analysis-¡·Assign mulliken spins to structure.

2.µã·´¼ü£¬ label-¡·atom-¡·spin        Ã¿¸öÔ­×ÓµÄspin¾Í¶¼ÏÔʾ³öÀ´ÁË£¬£¬

[ Last edited by franch on 2012-7-26 at 19:36 ]
ÓöÈõÔòÈõ
4Â¥2012-07-26 19:34:50
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 4 ¸ö»Ø´ð

franch

°æÖ÷ (ÖøÃûдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
Àî¼Ñ¼Ñ¼Ñ: ½ð±Ò+3 2012-07-25 23:25:43
uuv2010: ½ð±Ò+1, ¶àлָµ¼ 2012-08-17 15:40:33
population ÀïÃæÓеçºÉ£¬ºÍ×ÔÐý¡£
µçºÉ²î·ÖÃܶÈͼ£¬µãelectron density difference
ÓöÈõÔòÈõ
2Â¥2012-07-25 17:12:25
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Àî¼Ñ¼Ñ¼Ñ

½ð³æ (ÕýʽдÊÖ)

Alice

ÒýÓûØÌû:
2Â¥: Originally posted by franch at 2012-07-25 17:12:25
population ÀïÃæÓеçºÉ£¬ºÍ×ÔÐý¡£
µçºÉ²î·ÖÃܶÈͼ£¬µãelectron density difference

ÊÇÔÚSPIN ÏÂÃæµÄ ÄǸöÊÇÏÔʾ³öÀ´µÄÊÇ´øµÄ×ÔÐýµç×ÓÊýÂ𣿠µ«ÊÇÈç¹û¶¼ÊÇCµÄ»°£¬ÏÔʾ³öÀ´µÄÊÇC1£¬C2£¬ÔõôÅжÏÄÄЩÊÇC1ºÍC2ÄØ£¿
Í£²»ÏµÄÂíÌ㣬µÎ´ðµÎ´ð~
3Â¥2012-07-25 23:21:01
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 291Çóµ÷¼Á +11 ¹ØÒä±±. 2026-04-09 12/600 2026-04-12 10:32 by ÄæË®³Ë·ç
[¿¼ÑÐ] Çóµ÷¼Á£¬Ò»Ö¾Ô¸²ÄÁÏ¿ÆÑ§Ó빤³Ì985£¬365·Ö£¬ +8 ²Ä»¯Àî¿É 2026-04-11 10/500 2026-04-12 08:42 by 852137818
[¿¼ÑÐ] 26×ÔÈ»µØÀíѧ303·ÖÇóµ÷¼Á +6 Ò»Õ½³É˶°¡°¡°¡° 2026-04-06 11/550 2026-04-11 21:27 by Åáºêΰ
[¿¼ÑÐ] 296Çóµ÷¼Á +8 Íô£¡£¿£¡ 2026-04-09 8/400 2026-04-11 21:02 by ÄæË®³Ë·ç
[½Ìʦ֮¼Ò] ÇëÎʵØÀí¡¢Ò£¸Ð·½Ã棬¿ÉÒÔ×öÄÄЩºáÏòÏîÄ¿°¡£¬×ÝÏòÍê²»³É¿¼ºË°¡ +3 ½õÒÂÎÀº®Õ½ 2026-04-07 5/250 2026-04-11 20:51 by Ô¥½·
[¿¼ÑÐ] 284Çóµ÷¼Á +11 archer.. 2026-04-09 12/600 2026-04-11 20:23 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 359Çóµ÷¼Á +5 θ¾·ÂÎÀÛÁË 2026-04-11 5/250 2026-04-11 19:55 by lbsjt
[¿¼ÑÐ] ²ÄÁϹ¤³Ì085601£¬270Çóµ÷¼Á +30 @ASDF1234 2026-04-08 32/1600 2026-04-11 10:30 by Delta2012
[¿¼ÑÐ] ±¾¿Æ211 ¹¤¿Æ085400 280·ÖÇóµ÷¼Á ¿É¿çרҵ +11 LZH£¨µÈ´ýµ÷¼ÁÖÐ 2026-04-10 11/550 2026-04-11 08:39 by zhq0425
[¿¼ÑÐ] 0856ר˶Çóµ÷¼Á Ï£ÍûÊÇaÇøÔºÐ£ +21 ºÃºÃÐÝÏ¢ºÃ²»ºÃ 2026-04-09 24/1200 2026-04-10 16:58 by luoyongfeng
[¿¼ÑÐ] Çൺ¿Æ¼¼´óѧ²ÄÁÏѧԺ£¬»·¾³Ñ§Ôºµ÷¼Á²¹Â¼4ÔÂ10ÈÕÒÔǰ¶¼¿ÉÒÔ +3 1Çà¿Æ´ó¡£ 2026-04-09 5/250 2026-04-10 09:58 by ôæôæÒ»ÊéÉú
[¿¼ÑÐ] 085404£¬285·ÖÇóµ÷¼Á +12 Þ±Þ±¿¼ÑÐ 2026-04-07 14/700 2026-04-09 23:10 by parmtree
[¿¼ÑÐ] 085501»úеӢ¶þ77×Ü·Ö294Çóµ÷¼Á£¬½ÓÊÜ¿çרҵѧϰ +6 ÊØ·¨¹«ÃñØÁ¼Í 2026-04-08 6/300 2026-04-09 15:55 by wp06
[¿¼ÑÐ] ÉúÎïѧ308·ÖÇóµ÷¼Á£¨Ò»Ö¾Ô¸»ª¶«Ê¦´ó£© +13 ÏàÐűػá¹ââÍòÕ 2026-04-06 16/800 2026-04-09 13:54 by ÐìÁ¼°×ü´óÏÀ
[¿¼ÑÐ] 283µç×ÓÐÅÏ¢Çóµ÷¼Á +4 ÈýʯWL 2026-04-08 4/200 2026-04-09 10:21 by wp06
[¿¼ÑÐ] 328Çóµ÷¼Á +17 lftmya 2026-04-07 18/900 2026-04-09 08:05 by 5268321
[¿¼ÑÐ] Ò»Ö¾Ô¸»ª¶«Àí¹¤085601²ÄÁϹ¤³Ì303·ÖÇóµ÷¼Á +15 a1708 2026-04-06 15/750 2026-04-08 16:23 by luoyongfeng
[¿¼ÑÐ] Çóµ÷¼Á +15 ÐܶþÏëÉϰ¶ 2026-04-06 15/750 2026-04-08 04:53 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] 344Çóµ÷¼Á +11 κ×Óper 2026-04-07 11/550 2026-04-07 23:01 by JourneyLucky
[¿¼ÑÐ] 338Çóµ÷¼Á +5 СÖíºìÉ« 678 2026-04-06 6/300 2026-04-07 21:18 by ÇÇßÕßÕßÕ
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û