24СʱÈÈÃŰæ¿éÅÅÐаñ    

²é¿´: 4648  |  »Ø¸´: 10
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

fansw1129

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)


[½»Á÷] Castep ÓÅ»¯Ê±£¬Ô­×Ó×ø±êλÖõÄÓÅ»¯

ÓÃcastep ¹¹ÔìÁËÒ»¸ö½çÃæ½á¹¹£¬ÏëÖ»ÓÅ»¯½çÃæ¸½½üµÄ¼¸²ãÔ­×Ó£¬¾§¸ñ³£Êý²»ÓÅ»¯£¿
¹Ì¶¨Ô­×ÓµÄʱºò£¬Ñ¡ÔñÒª¹Ì¶¨µÄÔ­×Ó£¬È»ºóÑ¡ÔñmodifyϵÄconstrain£¬Õâʱ³öÏÖÁËÁ½ÖÖÑ¡Ôñ£¿fix fraction coordinate£¬Ò»ÖÖÊÇfix Cartesion coordinate,¸ÃÈçºÎÑ¡Ôñ£¿ÒÀ¾ÝÊÇʲô£¿
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

» ÇÀ½ð±ÒÀ²£¡»ØÌû¾Í¿ÉÒԵõ½:

²é¿´È«²¿É¢½ðÌù

ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

fansw1129

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)


¸ù¾ÝÎÒ×î½üÒ»¶Îʱ¼äµÄ³¢ÊÔ
ÎÒ·¢ÏÖÔÚ²»ÓÅ»¯¾§¸ñ³£Êýʱºò
¹Ì¶¨Ô­×ӵĵѿ¨¶û×ø±ê
ÓÅ»¯Ô­×ÓλÖõÄʱºò£¬
±»¹Ì¶¨µÄÔ­×ÓλÖûᷢÉú±ä»¯
¶ø¹Ì¶¨fraction ×ø±êµÄʱºò
±»¹Ì¶¨Ô­×ÓµÄλÖÃûÓб仯
²»ÖªµÀÊÇʲôԭÒò£¿
»¶Ó­´ó¼Ò¼ÌÐø»ØÌûÌÖÂÛ
8Â¥2014-09-26 14:51:00
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 11 ¸ö»Ø´ð

ÊéÍòÀï

ľ³æ (ÖøÃûдÊÖ)


¡ï ¡ï ¡ï
fansw1129(½ð±Ò+1): лл²ÎÓë
franch: ½ð±Ò+2, ¹ÄÀø½»Á÷¡£¡£ 2012-12-24 21:44:45
CASTEPÖÐÖ»ÓÐfix fraction coordinateÊÇÆð×÷Óõġ£
fix fraction coordinate¾ÍÓÐfix cartesian coordinateµÄ×÷Óá£

[ Last edited by ÊéÍòÀï on 2012-12-24 at 08:32 ]
3Â¥2012-12-22 16:33:46
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Ô­À´ÊÇÃÎ8804

ľ³æ (СÓÐÃûÆø)


¡ï ¡ï ¡ï
fansw1129(½ð±Ò+1): лл²ÎÓë
franch: ½ð±Ò+2, ¹ÄÀø½»Á÷¡£¡£ 2012-12-24 21:45:04
3L˵µÄ²»¶Ô£¬MSµÄ°ïÖúÎļþÖУºCASTEP: Supports atom positions fixed in Cartesian space, fixed lattice parameters, and fixed interatomic distances, angles, and torsions, but ignores all combinations of constraints on the x, y, and z components of Cartesian atom positions and geometric constraints.
4Â¥2012-12-22 20:01:12
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

meimeidyh

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)


¡ï ¡ï ¡ï
fansw1129(½ð±Ò+1): лл²ÎÓë
franch: ½ð±Ò+2, ¹ÄÀø½»Á÷¡£¡£ 2012-12-24 21:45:13
¹Ì¶¨ÏÂÃæ¼¸²ã£¬½çÃæ¸½½üÔ­×Ӳ㲻¹Ì¶¨£¬³ä·Ö³ÚÔ¥£»Ñ¡Ôñfix fraction coordinate¡£
5Â¥2012-12-23 22:02:12
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[»ù½ðÉêÇë] ·Å°ñǰµÄ²»µ­¶¨ 20+4 snowwithsea 2026-08-19 18/900 2026-08-25 14:50 by Weed114114
[»ù½ðÉêÇë] ijЩ»ú¹¹£¬ÒÔЧÂʵÍΪÈÙ£¬ÒÔЧÂʵÍ×÷Ϊ´æÔڸР+6 yuleib84 2026-08-25 7/350 2026-08-25 14:40 by ÁùÁ½·ÏÍ­
[»ù½ðÉêÇë] ʲôʱºò¿ª½±£¿ +12 CrisMessi 2026-08-18 13/650 2026-08-25 14:40 by ZJTJZ
[»ù½ðÉêÇë] Èç¹û´Ë¿ÌÄãÕýÔÚΪ¹ú»ù¸Ðµ½½¹ÂÇ£¬²»·ÁÀ´ÌýÌýÕâÊס¶»ù½ðÖ®Íâ¡· +8 scalable 2026-08-24 8/400 2026-08-25 12:52 by jnhyjjm
[½Ìʦ֮¼Ò] µ¼Ê¦Í²ۣºÎÒÔõô̯ÉÏÁËÕâô¸ö¼«Æ·Ñо¿Éú£¡ +3 ËÕ¶«ÆÂ¶þÊÀ 2026-08-23 3/150 2026-08-25 10:35 by shisan1313
[»ù½ðÉêÇë] 2026ÄêµÄ¹ú¼ÒÉç¿Æ»ù½ðÏîĿͨѶÆÀÉóµÄйæÔòÓëж¯Ïò¡¢ÐÂÌôÕ½ +5 process2012 2026-08-23 7/350 2026-08-25 09:42 by huixian257
[»ù½ðÉêÇë] ½ñÌì»ù½ð»á³ö½á¹ûÂð£¿20260819 +17 kkkl_v 2026-08-19 18/900 2026-08-25 09:41 by windflowerwy
[»ù½ðÉêÇë] ÎÒÃæÉÏÍêµ°ÁË +13 ÇÒÌý»¢Ð¥ 2026-08-20 14/700 2026-08-25 09:10 by mrkang
[»ù½ðÉêÇë] Ö»ÓÐÿÄêÕâÖÖʱºòÀ´¹ä¹äСľ³æ +25 yaoyewhu2008 2026-08-20 27/1350 2026-08-25 08:01 by Equinoxhua
[»ù½ðÉêÇë] ÄÜ·ñÍ˳ö²ÎÓëµÄÃæÉÏÏîÄ¿½â³ýÏÞÏî +21 koalala 2026-08-24 24/1200 2026-08-24 19:25 by ¼ÒÓëÔ¶·½
[»ù½ðÉêÇë] ÈÃÎÒÖÐÒ»¸öÃæÉϰɣ¡ +13 ´óƼ1987 2026-08-20 16/800 2026-08-24 10:23 by ̫ɵÁË
[»ù½ðÉêÇë] ¿ÆÑй¶ùÌ«ÄÑÁË +18 ÎÒ4´ó°×²Ë 2026-08-20 19/950 2026-08-24 09:47 by ¿­¶÷¹ãÊ¢´ß»¯·ÖÎ
[½Ìʦ֮¼Ò] Ìø²ÛºóÔÚÑÐÏîÄ¿Ôõô°ì£¿ +5 ¼òµ¥»¯xn 2026-08-22 10/500 2026-08-23 12:38 by ¼òµ¥»¯xn
[»ù½ðÉêÇë] ½ñÌì·Å°ñÂ𣿠+15 ²¼²¼ºÍÒ»¶þ 2026-08-19 16/800 2026-08-23 09:55 by ÕÅ´ºÉú
[»ù½ðÉêÇë] ʱ¼ä´Á½ñÌ죬20ºÅ±äÁË +5 archvillain 2026-08-20 5/250 2026-08-22 06:12 by hui_daxiao
[»ù½ðÉêÇë] ¿´À´½ñÌì²»»á·Å°ñÁË£¿ +8 chengyan1220 2026-08-21 11/550 2026-08-21 17:52 by dcqxinyang
[»ù½ðÉêÇë] ʱ¼ä´ÁÓÖ±äÁË +13 wuchongjun 2026-08-20 19/950 2026-08-21 17:21 by ×Ïɼ´¼
[»ù½ðÉêÇë] Ó¦¸ÃÊÇÏÂÖÜÈý26ÈÕ¹«²¼Á˰ɣ¿ +4 ¹þ¹þ¸ò£¿ 2026-08-21 4/200 2026-08-21 10:58 by Vivilian
[»ù½ðÉêÇë] ½ñÌì·Å°ñûϷÁ衃 +9 yuleib84 2026-08-19 11/550 2026-08-21 10:06 by gltch
[»ù½ðÉêÇë] Ã÷Ìì·Å°ñ£¿ +5 Shxjjxjkx 2026-08-18 5/250 2026-08-18 18:14 by -´ó´ó´ó´ó´ó-
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û