±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 2331  |  »Ø¸´: 7

cenwanglai

ÈÙÓþ°æÖ÷ (ÖªÃû×÷¼Ò)

ÀϺÍɽâ«ËöÅɾŶÎ

ÓÅÐã°æÖ÷

[½»Á÷] ¡¾ÇóÖúÍê±Ï¡¿XcrysdenÌṩµÄk-pathÊÇreciprocalµÄ»¹ÊÇcartesian¸ñʽµÄ£¿

ÈçÌ⣬ºÇºÇ¡£ÓÃÀ´¼ÆËãÄÜ´ø£¬intersections ¶àÉٱȽϺÏÊÊÄØ£¿ 10AµÄcubic box.

¿´¿´ÁË¿´£¬·¢ÏÖÊÇrecµÄ£¬ºÇºÇ¡£

[ Last edited by cenwanglai on 2010-8-25 at 09:08 ]
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

goldenfisher

½ð³æ (ÖøÃûдÊÖ)

¡ï
cenwanglai(½ð±Ò+1):лл²ÎÓë
cenwanglai(½ð±Ò+2):ллgoldenfisher£¬ºÇºÇ¡£ 2010-08-23 17:56:48
kµãÂ𣬿϶¨Êǵ¹¿Õ¼äµÄ×ø±êÁË¡£
10A²»Ëã´ó£¬ÔÚÄÜÁ¿²âÊԵĻù´¡ÉÏÑ¡µã°É¡£Ö÷ÒªÊÇÒª°ÑscfËã×¼£¬ÄÜ´øÍ¼ÖÐkµãµÄ¶àÉÙÖ»ÊÇÑ¡µãµÄ¶àÉÙ¶øÒÑ£¬Ó°ÏìµÄÊÇ´øµÄµãµÄÃܼ¯³Ì¶È¡£ÎÒ¾õµÃ50¸öÒ²Ðí¶¼¹»ÁË¡£ºÇºÇ
2Â¥2010-08-23 15:50:48
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

cenwanglai

ÈÙÓþ°æÖ÷ (ÖªÃû×÷¼Ò)

ÀϺÍɽâ«ËöÅɾŶÎ

ÓÅÐã°æÖ÷

ÒýÓûØÌû:
Originally posted by goldenfisher at 2010-08-23 15:50:48:
kµãÂ𣬿϶¨Êǵ¹¿Õ¼äµÄ×ø±êÁË¡£
10A²»Ëã´ó£¬ÔÚÄÜÁ¿²âÊԵĻù´¡ÉÏÑ¡µã°É¡£Ö÷ÒªÊÇÒª°ÑscfËã×¼£¬ÄÜ´øÍ¼ÖÐkµãµÄ¶àÉÙÖ»ÊÇÑ¡µãµÄ¶àÉÙ¶øÒÑ£¬Ó°ÏìµÄÊÇ´øµÄµãµÄÃܼ¯³Ì¶È¡£ÎÒ¾õµÃ50¸öÒ²Ðí¶¼¹»ÁË¡£ºÇºÇ

ÊÖ²áÉÏkµãÊÇÓÐÁ½ÖÖ×ø±ê¸ñʽµÄ£¬¼´recºÍcartÁ½ÖÖ¡£ËùÒÔÓдËÒ»ÎÊ¡£Ò»¹²50¸ö£¿àÅ£¬Äܸø³öËùÓÐÌØÊâµã£¬¼ÓÉÏÈô¸ÉÖмäµã¾Í£¬²î²»¶àÁË¡£

£¨1£©scfËã×¼ÊÇʲôÒâË¼ÄØ£¿
½Ï¸ßÃܶȵÄNGXYZ,×ã¹»µÄkmesh?

£¨2£©ÎÒÒÔÔ­°ûΪ»ù´¡²âÊÔ¹ýkÃܶȵ쬳¬°ûµÄʱºò»»Ëãһϣ¬±ÈÈçÔ­°ûk-meshΪ6 ¡Á6¡Á6£¬2¡Á2¡Á2unit cellµÄ³¬°û¾ÍÉèÖÃΪ3¡Á3¡Á3£¬»òÕß4¡Á4¡Á4.ÕâÑù¿É²»¿ÉÒÔÄØ£¿³¬°ûÒªÁíÍâ²âÊÔ£¿

£¨3£© ×ÔÇ¢¼ÆËãµÄISMEARÊDz»ÊÇÒ²±È½ÏÖØÒªÄØ£¿ÊֲὨÒ鳬°ûISMEAR=0£¬±È½Ï¾«È·µÄ×ÜÄܼÆËãISMEAR=-5¡£

£¨4£©ÄÜ´ø¼ÆËãµÄʱºò£¬Èç¹ûÉèÖÃLORBIT>=10£¨PAW£©£¬Ò²»áÓÐDOSCAR³öÀ´£¬Õâ¸öÓë°´ÕÕËÄÃæÌå²¼µãµÄKPOINTS¼ÆËãµÃµ½µÄDOSCARÏà±È£¬ÒÔÄÄÒ»¸öÎª×¼ÄØ£¿

[ Last edited by cenwanglai on 2010-8-23 at 18:23 ]
3Â¥2010-08-23 18:11:59
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

sunyang1988

ÖÁ×ðľ³æ (ÖøÃûдÊÖ)

¡ï ¡ï ¡ï
zzy870720z(½ð±Ò+3):лл½»Á÷ÌÖÂÛ£¬ÆÚ´ýÄã¸üºÃµÄ±íÏÖ 2010-08-23 22:25:37
cenwanglai(½ð±Ò+5):ºÇºÇ£¬Ð»Ð»»Ø¸´¡££¨4£©ÖÐÊÇÄÜ´ø¼ÆËãµÄʱºò£¬Ò²»áÓÐDOSCAR,Õâ¸öÓëµ¥¶À¼ÆËãµÄDOSCARÓÐÊ²Ã´Çø±ð£¿ÊÇÕâ¸öÎÊÌâ¡£ 2010-08-24 15:30:10
ÒýÓûØÌû:
Originally posted by cenwanglai at 2010-08-23 18:11:59:


ÊÖ²áÉÏkµãÊÇÓÐÁ½ÖÖ×ø±ê¸ñʽµÄ£¬¼´recºÍcartÁ½ÖÖ¡£ËùÒÔÓдËÒ»ÎÊ¡£Ò»¹²50¸ö£¿àÅ£¬Äܸø³öËùÓÐÌØÊâµã£¬¼ÓÉÏÈô¸ÉÖмäµã¾Í£¬²î²»¶àÁË¡£

£¨1£©scfËã×¼ÊÇʲôÒâË¼ÄØ£¿
½Ï¸ßÃܶȵÄNGXYZ,×ã¹»µÄkmesh?

£¨2£©ÎÒÒÔ ...

ÎÒÊÔׯشðÒ»ÏÂ
(1)Ê×ÏÈrecºÍcart¶¼Êǵ¹¿Õ¼äµÄ£¬Ö»²»¹ýÒ»¸öʸÁ¿±íʾһ¸öÖ±½Ç×ø±ê±íʾ¡£XcrysdenÎÒûÓùý£¬²»¹ýÒ»°ã¼ûµ½µÄ¸ø³öµÄ¸ß¶Ô³Æµã¶¼ÊÇrecÒ²¾ÍÊǵ¹¸ñʸÁ¿±íʾ
(2)¿ÉÐУ¬Ò»°ã¶¼ÊÇÕâô´¦ÀíµÄ£¬Èç¹ûÒª×ö±È½ÏµÄ»°¾ÍÈ¥ÏàͬµÄKµãÃܶȣ¬¾§°ûÈ¡ÁË6*6*6£¬ÄÇô2*2*2µÄ³¬°ûÒ»¶¨ÒªÈ¡3*3*3(¸úÇ°Ãæ¾§°û×÷¶Ô±ÈµÄ»°)
(3)ÊÖ²áÉÏ˵һ°ã½ðÊôÈ¡1»ò2£¬¾øÔµÌåÈ¡-5£¬ISMEAR=0ÊÇÍò½ðÓÍʽµÄÈ¡·¨£¬»ù±¾É϶¼Ã»´í¡£¾²Ì¬¼ÆËãÒ»°ãȡȥ-5£¬KµãÌ«ÉÙ(¼¸¸ö)¾Í²»ÄÜÓÃËÄÃæÌå·¨(-5)
(4)²»ÖªµÀÄã˵µÄÊÇʲô£¬IORBITÊÇÉèÖÃÊä³ö¾ÖÓò̬Ãܶȵİɣ¬¼ÓÉÏËüDOSCAR¾Í°Ñÿһ¸öÔ­×ÓÖÜΧµÄ¾ÖÓò̬Ãܶȸø³öÀ´£¬Õâ¸ö¸úISMEAR=-5²»³åÍ»°¡£¬Á½¸öÊÇ¿ØÖƲ»Í¬µÄÄÚÈݵÄ
ÐÄÖ®ËùÏòÎÞ¾åÎÞ»Ú
4Â¥2010-08-23 22:13:29
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

½­É½8806

½ð³æ (СÓÐÃûÆø)

cenwanglai(½ð±Ò+2):ºÇºÇ£¬»¶Ó­·¢±í¼û½â¡£ 2010-08-25 00:22:02
ϸ½ÚÌÖÂÛ¡£Ñ§Ï°¡£
5Â¥2010-08-24 17:21:55
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

sunyang1988

ÖÁ×ðľ³æ (ÖøÃûдÊÖ)

cenwanglai(½ð±Ò+1):лл»Ø¸´£¡ 2010-08-25 00:21:12
µ¥¶À¼ÆËã(²»ÉèÖÃIORIBT)µÄDOSCARÃ²ËÆÖ»ÓÐ×ܵÄ̬Ãܶȣ¬Ã»ÓÐÿ¸öÔ­×ÓÖÜΧ(Çò°ë¾¶ÄÚ)µÄ¾ÖÓò̬Ãܶȡ£ÉèÖÃIORBIT=10ºó£¬DOSCAR»á±äµÃºÜ´ó£¬ÒòΪÀïÃæ°üº¬ÁËÿ¸öÔ­×ÓµÄÐÅÏ¢
ÐÄÖ®ËùÏòÎÞ¾åÎÞ»Ú
6Â¥2010-08-24 23:17:54
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

cenwanglai

ÈÙÓþ°æÖ÷ (ÖªÃû×÷¼Ò)

ÀϺÍɽâ«ËöÅɾŶÎ

ÓÅÐã°æÖ÷

¡ï
aylayl08(½ð±Ò+1):¸Ðл·¢ÆðÌÖÂÛ 2010-08-25 16:18:10
ÒýÓûØÌû:
Originally posted by sunyang1988 at 2010-08-24 23:17:54:
µ¥¶À¼ÆËã(²»ÉèÖÃIORIBT)µÄDOSCARÃ²ËÆÖ»ÓÐ×ܵÄ̬Ãܶȣ¬Ã»ÓÐÿ¸öÔ­×ÓÖÜΧ(Çò°ë¾¶ÄÚ)µÄ¾ÖÓò̬Ãܶȡ£ÉèÖÃIORBIT=10ºó£¬DOSCAR»á±äµÃºÜ´ó£¬ÒòΪÀïÃæ°üº¬ÁËÿ¸öÔ­×ÓµÄÐÅÏ¢

¼ÆËãÄÜ´ø½á¹¹µÄʱºòÊÇÖ¸¶¨kµãµÄ¡£Õâ¸öʱºòÈç¹û˳±ãÉèÖÃLORBIT>=10Ò²»áÓгä·ÖµÄDOSCAR¡£Õâ¸öDOSCAR¿É²»¿ÉÒÔ×÷Ϊ̬ÃܶȷÖÎöµÄÊý¾ÝÔ´£¿

̬ÃܶȻòÕßÄÜ´øµÄ¼ÆË㣬¶¼ÊÇ×ÔÇ¢µçºÉÃܶȵġ°Êý¾Ý´¦Àí¹ý³Ì¡±£¬²»Í¬KPOINTSÉèÖ÷½Ê½µÃµ½µÄ½á¹û»áÓÐһЩ²îÒì¡£

¿´À´ÐèÒª¸ãÇåÕâ¸öÎÊÌ⣬ÐèÒª×Ô¼ºÈ¥×Ðϸ¿´¿´µç×ӽṹ¡£
7Â¥2010-08-25 00:20:51
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

sunyang1988

ÖÁ×ðľ³æ (ÖøÃûдÊÖ)

cenwanglai(½ð±Ò+2):ÈÈÐĵÄС»ïÔò¡£Ä¾³æÐèÒªÄã¡£ 2010-08-25 09:07:47
ÒýÓûØÌû:
Originally posted by cenwanglai at 2010-08-25 00:20:51:



¼ÆËãÄÜ´ø½á¹¹µÄʱºòÊÇÖ¸¶¨kµãµÄ¡£Õâ¸öʱºòÈç¹û˳±ãÉèÖÃLORBIT>=10Ò²»áÓгä·ÖµÄDOSCAR¡£Õâ¸öDOSCAR¿É²»¿ÉÒÔ×÷Ϊ̬ÃܶȷÖÎöµÄÊý¾ÝÔ´£¿

̬ÃܶȻòÕßÄÜ´øµÄ¼ÆË㣬¶¼ÊÇ×ÔÇ¢µçºÉÃܶȵġ°Êý¾Ý´¦Àí¹ý³Ì¡±£¬²»Í¬ ...

¼ÆËãÄÜ´øÈ¡µÄÊÇÌØÊâKµã£¬ÕâʱµÄDOSCARûʲôÒâÒå°É£¬ÎÒÈÏΪ¿´Ì¬ÃܶÈҪȡȫKµã¡£ÄÜ´ø¼ÆËãÊÇÔÚ³ÛÔ¥ºÃµÄµç×ӽṹ»ù´¡ÉÏÖ±½Ó¼ÆËãÌØ¶¨KµãѦ¶¨ÚÌ·½³ÌµÄ±¾Õ÷Öµ£¬ÓÐÓõĽá¹ûÔÚEIGENVALUEÀï
ÐÄÖ®ËùÏòÎÞ¾åÎÞ»Ú
8Â¥2010-08-25 08:30:27
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ cenwanglai µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] »¯¹¤Çóµ÷¼Á£¡ +6 RichLi_ 2026-04-06 6/300 2026-04-06 13:32 by cql1109
[¿¼ÑÐ] 290Çóµ÷¼Á085701 +11 1314Åõ»¨ 2026-04-02 11/550 2026-04-06 13:31 by zllcz
[¿¼ÑÐ] ÉúÎïѧѧ˶Çóµ÷¼Á£º351·ÖÒ»Ö¾Ô¸ÄϾ©Ê¦·¶´óѧÉúÎïѧרҵ +4 ¡­¡«¡¢Íõ¡­¡« 2026-04-06 5/250 2026-04-06 10:45 by ´óÁ¦Ë®ÊÖÁ¦´óÎÞÇ
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤×¨Ë¶306·ÖÕÒºÏÊʵ÷¼Á +6 ²×º£ÇáÖÛe 2026-04-06 6/300 2026-04-06 10:02 by lqwchd
[¿¼ÑÐ] 312Çóµ÷¼Á +9 gtw1 2026-04-06 9/450 2026-04-06 09:19 by cql1109
[¿¼ÑÐ] ¹¤¿ÆÇóµ÷¼Á +15 11ggg 2026-04-03 15/750 2026-04-05 16:24 by zzx2138
[¿¼ÑÐ] 353Çóµ÷¼Á +10 MayUxw1 2026-04-03 10/500 2026-04-05 09:23 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] ²ÄÁϵ÷¼Á +15 Ò»ÑùYWY 2026-04-01 15/750 2026-04-04 22:23 by hemengdong
[¿¼ÑÐ] 085600µ÷¼Á +4 1amJJ 2026-04-02 4/200 2026-04-04 21:53 by hemengdong
[¿¼ÑÐ] 22408£¬264Çóµ÷¼Á +3 ywh729 2026-04-03 4/200 2026-04-04 11:04 by ywh729
[¿¼ÑÐ] ±¾¿Æ985£¬×¨Òµ0812·Ö336Çóµ÷¼Á +4 ĪĪºÜÐÐ 2026-04-03 4/200 2026-04-03 21:31 by zhq0425
[¿¼ÑÐ] ѧ˶288µ÷¼Á!!! +3 СÍõxw123 2026-04-03 3/150 2026-04-03 21:20 by à£à£à£0119
[¿¼ÑÐ] 286Çóµ÷¼Á +8 lim0922 2026-04-02 8/400 2026-04-03 20:19 by rzh123456
[¿¼ÑÐ] 372·Ö²ÄÁÏÓ뻯¹¤£¨085600£©Ò»Ö¾Ô¸ºþÄÏ´óѧÇóµ÷¼Á +3 À¶¼ãƬ 2026-04-03 4/200 2026-04-03 17:58 by Jimmyandyou
[¿¼ÑÐ] 262Çóµ÷¼Á +6 ÀøÖ¾Ò»¶¨·¢ÎÄÕ 2026-04-02 7/350 2026-04-03 09:54 by linyelide
[¿¼ÑÐ] 302Çóµ÷¼Á +9 zyxÉϰ¶£¡ 2026-04-02 9/450 2026-04-02 23:07 by Âí¶ù¿ì¿ìµØÅÜ
[¿¼ÑÐ] 279Çóµ÷¼Á +5 ¸µÎÄÇï 2026-04-02 5/250 2026-04-02 18:10 by ±ÊÂä½õÖÝ
[¿¼ÑÐ] 314Çóµ÷¼Á +11 1xiaojun23 2026-03-31 12/600 2026-04-02 12:31 by 1xiaojun23
[¿¼ÑÐ] Ò»Ö¾Ô¸346ÉϺ£´óѧÉúÎïѧ +3 ÉϺ£´óѧ346µ÷¼Á 2026-04-01 3/150 2026-04-02 08:36 by w³æ³æ123
[¿¼ÑÐ] Çóµ÷¼Á£ºÒ»Ö¾Ô¸£ºÄϾ©´óѧ רҵ£º0705 ×Ü·Ö320 £¬±¾¿Æ985£¬ËÄÁù¼¶Òѹý +3 lfy760306 2026-03-31 3/150 2026-04-01 01:57 by Creta
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û