±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 625  |  »Ø¸´: 4
µ±Ç°Ö÷ÌâÒѾ­´æµµ¡£
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

humanhn

Òø³æ (СÓÐÃûÆø)

[½»Á÷] ¡¾ÇóÖú¡¿¾§Ïàת±äµÄÄÜÁ¿ÎÊÌâ

Ê×ÏÈÉùÃ÷£¬±¾ÈËÊÇ×öʵÑéµÄ£¬×î½ü¸Õ¸Õ½Ó´¥MSµÄCASTEP£¬ÊǸö±ê×¼²ËÄñ¡£

µÚÒ»¸öÎÊÌ⣺

Ò»ÖÖ¾§Ìå²ÄÁÏ£¬Ô­À´ÊÇÁ¢·½ÏàµÄ£¬¾­¹ý¸ßδ¦Àíºó±ä³ÉÁËËÄ·½ÏàµÄ£¬ÎÒÓÃMS´ÖÂÔËãÁËÒ»ÏÂÄÜÁ¿£¬·¢ÏÖÿ¸ö¾§°ûËÄ·½±ÈÁ¢·½µÄµÍ0.01eV£¬ÎÒ¾ÍÊÇÏëÖªµÀÕâ¸öÄܲ»ÄÜ˵Ã÷ËÄ·½ÄÜÁ¿±ÈÁ¢·½µÍ¡£»»¾ä»°Ëµ£¬0.01eVÔÚ²»ÔÚÎó²î·¶Î§Ö®ÄÚ£¬²î0.01eVÓ¦¸Ã˵»ù±¾ÏàµÈ»¹ÊÇÓвî±ð£¬0.01eVÊǸö¶à´óµÄÁ¿£¬ÎÒûÓиÅÄî¡£

µÚ¶þ¸öÎÊÌ⣺

CASTEPÄܲ»Ä̶ܹ¨Ô­×Ó×ø±ê£¬°´ÕÕÄÜÁ¿×îµÍµÄÔ­Ôòµ÷Õû¾§¸ñ³£Êý£¬±ÈÈç¶ÔÓÚËÄ·½¾§ÏàµÄµ÷ÕûaºÍcÖµ£¬Ê¹µÃ×ÜÄÜÁ¿×îµÍ¡£Èç¹û¿ÉÒÔ£¬¾ßÌåÈçºÎ²Ù×÷ʵÏÖ£¿

¿ÒÇë¸ßÊִͽ̣¬²»Ê¤¸Ð¼¤£¡
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹ØÉ̼ÒÍÆ¼ö: (ÎÒÒ²ÒªÔÚÕâÀïÍÆ¹ã)

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

humanhn

Òø³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
Originally posted by fanchen021 at 2009-12-30 00:37:
£¨1£©0.01 eV ¿ÉÒÔÈÏΪ»ù±¾Ã»²î±ð£¬1 eV = 96.485 KJ/mol
£¨2£©¿ÉÒÔÓÅ»¯¾§°û£¬µ«Í¬Ê±Ô­×Ó×ø±êÒ²»á±»ÓÅ»¯¡£Ñ¡ Geometry optimization-->more--> optimize cell Ç°ÃæµÄ¹´´òÉϾÍÐÐÁË¡£

ÓÐûÓа취ֻÓÅ»¯¾§°û²ÎÊý²»¸Ä±äÔ­×Ó×ø±êÄØ£¿
3Â¥2009-12-31 18:02:22
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 5 ¸ö»Ø´ð

fanchen021

Ìú¸Ëľ³æ (ÕýʽдÊÖ)

¡ï ¡ï ¡ï ¡ï ¡ï ¡ï
ice_rain(½ð±Ò+1,VIP+0):ллָµã 12-30 08:51
humanhn(½ð±Ò+5,VIP+0):·Ç³£¸Ðл£¡ 12-30 20:14
£¨1£©0.01 eV ¿ÉÒÔÈÏΪ»ù±¾Ã»²î±ð£¬1 eV = 96.485 KJ/mol
£¨2£©¿ÉÒÔÓÅ»¯¾§°û£¬µ«Í¬Ê±Ô­×Ó×ø±êÒ²»á±»ÓÅ»¯¡£Ñ¡ Geometry optimization-->more--> optimize cell Ç°ÃæµÄ¹´´òÉϾÍÐÐÁË¡£
2Â¥2009-12-30 00:37:02
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

identation

½ð³æ (ÖøÃûдÊÖ)

¡ï ¡ï ¡ï ¡ï ¡ï
aylayl08(½ð±Ò+4,VIP+0):ллÏêϸ½â´ð 1-2 20:52
humanhn(½ð±Ò+1,VIP+0):ÀÏʵ˵²»Ì«¶®£¬²»¹ýлл£¡ 1-4 16:37
ÎÒ¾õµÃÊ×ÏÈÄãÒªÏȽøÐÐ×ÜÄܵÄÊÕÁ²²âÊÔ£¬°ÑEcutºÍKÍø¸ñÈ¡µÃ×ã¹»´ó£¬±£Ö¤EcutºÍKÍø¸ñÔÙÔö´ó£¬ÏàͬÌåϵµÄ×ÜÄÜ»ù±¾²»±ä»¯£¨ÀýÈçСÊýµãºóµÚ¶þλ²»±ä£¬ÉõÖÁСÊýµãºóµÚËÄλ²»±ä£©£»²âÊÔEcutµÈ²ÎÊýÊÕÁ²Ö®ºó¼ÆËãµÃµ½µÄ×ÜÄÜ»¥Ïà±È½Ï²Å¿É¿¿£»ÁíÍ⣬×ÜÄܼÆËãʱ£¬Òª²ÉÓÃÏàͬµÄØÍÊÆºÍ½üËÆ£¬ÀýÈç¶¼²ÉÓÃLDA+³¬Èí¡£
4Â¥2010-01-02 19:09:15
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ËæÐÄÒâ

гæ (СÓÐÃûÆø)

¡ï ¡ï ¡ï ¡ï ¡ï ¡ï
aylayl08(½ð±Ò+2,VIP+0):ллÌáʾ 1-3 10:00
humanhn(½ð±Ò+4,VIP+0):¶÷È˰¡~~·Ç³£¸Ðл£¡£¡ 1-4 16:38
¹ØÓÚµÚ¶þ¸öÎÊÌ⣬
ÔÚmodify-constraints-³öÏֵĶԻ°¿òÖÐÊÇ¿ÉÒԹ̶¨Ô­×Ó»ò¾§°û²ÎÊýµÄ¡£Ö±½Ó´ò¹³¾Í¹Ì¶¨ÁË
5Â¥2010-01-03 09:58:24
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 266·Ö£¬Ò»Ö¾Ô¸µçÆø¹¤³Ì£¬±¾¿Æ²ÄÁÏ£¬Çó²ÄÁÏרҵµ÷¼Á +12 ÍÛºôºßºôºß 2026-04-01 13/650 2026-04-07 10:02 by zhen¡«
[¿¼ÑÐ] Ò»Ö¾Ô¸¼ª´ó»¯Ñ§327Çóµ÷¼Á +8 ÍõÍõ°×ʯ 2026-04-06 9/450 2026-04-07 09:16 by Çç¿Õ210210
[¿¼ÑÐ] һ־Ը̫ԭÀí¹¤´óѧ¼ÆËã»ú¼¼Êõר˶348£¬Çóµ÷¼ÁÖ¸µ¼ +3 nexious 2026-04-05 3/150 2026-04-07 08:19 by jp9609
[¿¼ÑÐ] 081200-11408-367ѧ˶Çóµ÷¼Á +4 1_2_3111 2026-04-06 4/200 2026-04-07 08:13 by jp9609
[¿¼ÑÐ] 277¹¤¿ÆÇóµ÷¼Á +10 1915668 2026-04-04 11/550 2026-04-06 23:53 by ÐÄæÂÒâ±±
[¿¼ÑÐ] Ò»Ö¾Ô¸¹ú¿Æ´óÐŹ¤Ëù,Ó¢¶þÊý¶þ408×Ü·Ö293·ÖÇóµ÷¼Á +3 ilcyuan 2026-04-02 4/200 2026-04-06 16:35 by likeihood
[¿¼ÑÐ] 0854Çóµ÷¼Á +4 assdll 2026-04-05 4/200 2026-04-06 12:29 by ÖзÉÔº¿Õ¹ÜѧԺÑ
[¿¼ÑÐ] »¯Ñ§357·Ö£¬¿¼Ñе÷¼Á +11 .Starry. 2026-04-04 12/600 2026-04-06 06:28 by houyaoxu
[¿¼ÑÐ] 080200ѧ˶£¬277·Ö£¬ÊýÒ»104£¬Çó´ø×ߣ¡ +7 Æ¿×ÓPZ 2026-03-31 7/350 2026-04-05 17:49 by liucky
[¿¼ÑÐ] ÉúÎïѧ308·ÖÇóµ÷¼Á£¨Ò»Ö¾Ô¸»ª¶«Ê¦´ó£© +8 ÏàÐűػá¹ââÍòÕ 2026-04-05 10/500 2026-04-05 12:19 by Hdyxbekcb
[¿¼ÑÐ] µç×ÓÐÅÏ¢µ÷¼Á½»²æÑ§¿ÆÓÐÍÆ¼öÂð +6 jhtfeybgj 2026-04-01 9/450 2026-04-05 11:13 by Öí»á·É
[¿¼ÑÐ] 297Çóµ÷¼Á +11 ljy20040718£¡ 2026-04-03 13/650 2026-04-04 09:23 by À´¿´Á÷ÐÇÓê10
[¿¼ÑÐ] Çóµ÷¼Á +4 ѹÁ¦??´ó 2026-04-03 4/200 2026-04-03 21:36 by à£à£à£0119
[¿¼ÑÐ] Ò»Ö¾Ô¸»ª¶«Àí¹¤´óѧ£¬080500ѧ˶£¬317·Ö£¬Çóµ÷¼Á +13 s1145 2026-03-31 15/750 2026-04-03 11:44 by msi123
[¿¼ÑÐ] 320Çóµ÷¼Á +3 ũҵ¹¤³ÌÓëÐÅÏ¢¼ 2026-04-03 3/150 2026-04-03 11:40 by ÍÁľ˶ʿÕÐÉú
[¿¼ÑÐ] Çóµ÷¼Á22408 288·Ö +5 new382 2026-04-02 5/250 2026-04-03 09:13 by ×íÔÚ·çÀï
[¿¼ÑÐ] 08¹¤¿ÆÇóµ÷¼Á290·Ö +5 1314Åõ»¨ 2026-04-02 8/400 2026-04-02 13:16 by ÇÇßÕßÕßÕ
[¿¼ÑÐ] 0856³õÊÔ324·ÖÇóµ÷¼Á +6 ÏëÉÏѧÇóµ÷ 2026-04-01 6/300 2026-04-02 11:42 by ÐÇ¿ÕÐÇÔÂ
[¿¼ÑÐ] Çóµ÷¼Á£¬Ò»Ö¾Ô¸ÄϾ©Ê¦·¶´óѧ¼ÆËã»úר˶£¬³õÊÔ373£¬Áù¼¶Í¨¹ý£¬ +3 ¼ÆËã»ú×·ÃÎÈË 2026-04-01 3/150 2026-04-02 07:57 by fxue1114
[¿¼ÑÐ] 349Çóµ÷¼Á +6 ³ÔµÄ²»ÉÙ 2026-04-01 6/300 2026-04-01 17:55 by JYD2011
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û