²é¿´: 2432  |  »Ø¸´: 6
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

true11

Òø³æ (СÓÐÃûÆø)


[½»Á÷] ¡¾ÇóÖú¡¿CASTEP¼ÆËã¹âѧÐÔÖʵÄÉèÖÃÎÊÌâ

¸÷λ´óϺºÃ°¡!СÃÃ×î½üÓÃCASTEP¼ÆËã¹âѧÐÔÖÊʱÓиö²ÎÊýÉèÖÃʵÔÚŪ²»Ã÷°×,Ï£Íû¸÷λ´óϺÄܴͽÌÒ»¶þ,СÃò»Ê¤¸Ðл!!!
       ÎÒ¼ÆËãµÄʱºò²ÎÊýÉèÖÃÖÐÓÐÒ»¸öÊÇÕâÑùµÄ:Electronic/Basis/Correction:Manual
  Energy derivative w.r.t cutoff: -3.2eV
ÎÒÑ¡ÔñµÄÐÞÕýģʽÊÇManual, Energy derivative w.r.t cutoffÈ¡-3.2eV,µ«ÊÇÎÒ²»ÖªµÀÕâ¸ö-3.2eVÊÇ´ÓÄÄÀ´µÄ,Ö»ÖªµÀÎÒÔÚÓÃÕâ¸ö¼ÆËãµÄʱºò,µÃ³öµÄ½á¹û¸úʵÑéÖµ×î½Ó½ü,ÄÄλ´óϺ¸øÐ¡ÃÃÖ¸ÌõÃ÷·°É,ÏÈл¹ýÁË...
»Ø¸´´ËÂ¥

» ÊÕ¼±¾ÌûµÄÌÔÌûר¼­ÍƼö

¿ÆÑÐÈí¼þ×ÊÁÏ

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

» ÇÀ½ð±ÒÀ²£¡»ØÌû¾Í¿ÉÒԵõ½:

²é¿´È«²¿É¢½ðÌù

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

guolianshun

Í­³æ (ÖøÃûдÊÖ)


¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
½â¾öÁËô£¿¼ÆËã¹âѧÐÔÖʶ¼Òª×¢Òâʲô°¡£¿
6Â¥2011-06-07 16:50:56
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 7 ¸ö»Ø´ð

awmc2008

ÖÁ×ðľ³æ (ÎÄ̳¾«Ó¢)


¡ï
zzy870720z(½ð±Ò+1): ¹ÄÀø½»Á÷ 2011-02-03 18:02:12
true11(½ð±Ò+5): ллÀ²¡£¡£ 2011-02-06 11:39:23
½¨ÒéÏÈÓÃwindows°æÊÔÊÔ¡£
2Â¥2011-02-01 19:58:03
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

chdx0618

ľ³æ (СÓÐÃûÆø)


true11(½ð±Ò+2): 2011-02-06 11:39:37
¹Ø×¢ÖÐ......
3Â¥2011-02-01 20:25:12
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

true11

Òø³æ (СÓÐÃûÆø)


zzy870720z(½ð±Ò+1): ¹ÄÀø½»Á÷ 2011-02-03 18:02:12
true11(½ð±Ò+5): ллÀ²¡£¡£ 2011-02-06 11:39:23

½¨ÒéÏÈÓÃwindows°æÊÔÊÔ¡£
±¾ÎÄÀ´×Ô: Сľ³æÂÛ̳ http://muchong.com/bbs/viewthread.php?tid=2835473

ÄãÄÜ˵µÃÏêϸµãÂ𣿣¿Ð»À²¡£¡£¡£
4Â¥2011-02-06 11:42:42
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 0703»¯Ñ§/290Çóµ÷¼Á/±¾¿Æ¾­Àú·á¸»/¹¤¿ÆÒ²¿É +3 µ¤ÇàÄÌ¸Ç 2026-03-26 3/150 2026-03-26 10:06 by yeahyou
[¿¼ÑÐ] Ò»Ö¾Ô¸±±¾©»¯¹¤´óѧ²ÄÁÏÓ뻯¹¤ 264·Ö¸÷¿Æ¹ýAÇø¹ú¼ÒÏß +5 ¹þ¹þ157349 2026-03-21 5/250 2026-03-26 09:51 by allen-yin
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤304ÇóBÇøµ÷¼Á +3 Çñgl 2026-03-26 3/150 2026-03-26 09:42 by ÍõЦÓîÒ»¶¨ÊÇÑо
[¿¼ÑÐ] 0856Çóµ÷¼Á +6 zhn03 2026-03-25 7/350 2026-03-26 08:51 by zhyzzh
[¿¼ÑÐ] Çóµ÷¼Á +3 «lty 2026-03-25 4/200 2026-03-25 23:25 by «lty
[¿¼ÑÐ] Ò»Ö¾Ô¸¹þ¹¤´ó£¬085400£¬320£¬Çóµ÷¼Á +4 gdlf9999 2026-03-24 4/200 2026-03-25 23:01 by boxking200
[¿¼ÑÐ] 299Çóµ÷¼Á +7 ijijijijλ 2026-03-21 8/400 2026-03-25 20:34 by ÈÈÇéɳĮ
[¿¼ÑÐ] ÕÐ08¿¼Êýѧ +8 laoshidan 2026-03-20 17/850 2026-03-25 17:52 by Ò»¸öºìÌ«Ñô
[¿¼ÑÐ] 329Çóµ÷¼Á +3 Å¥¶÷Ñ© 2026-03-25 3/150 2026-03-25 14:43 by ÌǼӱù
[¿¼ÑÐ] Çóµ÷¼Á Ò»Ö¾Ô¸ ±¾¿Æ ±±¿Æ´ó »¯Ñ§ 343 +4 13831862839 2026-03-24 5/250 2026-03-25 09:47 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] 07»¯Ñ§280·ÖÇóµ÷¼Á +7 722865 2026-03-23 7/350 2026-03-25 09:29 by aa331100
[¿¼ÑÐ] 080500Çóµ÷¼Á +3 zzzzfan 2026-03-24 3/150 2026-03-24 16:38 by barlinike
[¿¼ÑÐ] Ò»Ö¾Ô¸¼ª´ó»¯Ñ§322Çóµ÷¼Á +4 17501029541 2026-03-23 6/300 2026-03-24 10:21 by ´÷Χ²±µÄСÎÃ×Ó
[¿¼ÑÐ] ÇóÀÏʦÊÕÎÒ +3 zzh16938784 2026-03-23 3/150 2026-03-23 12:56 by ztnimte
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤£¨0856£©304Çó BÇø µ÷¼Á +3 Çñgl 2026-03-21 3/150 2026-03-21 13:47 by lature00
[¿¼ÑÐ] 265Çóµ÷¼Á +12 ÁºÁºÐ£Ð£ 2026-03-19 14/700 2026-03-21 13:38 by lature00
[¿¼ÑÐ] 22408 344·Ö Çóµ÷¼Á Ò»Ö¾Ô¸ »ªµç¼ÆËã»ú¼¼Êõ +4 solanXXX 2026-03-20 4/200 2026-03-20 23:49 by alg094825
[¿¼ÑÐ] Çóµ÷¼ÁÒ»Ö¾Ô¸ÄϾ©º½¿Õº½Ìì´óѧ289·Ö +3 @taotao 2026-03-19 3/150 2026-03-20 21:34 by JourneyLucky
[¿¼ÑÐ] ²ÄÁÏѧ˶297ÒѹýËÄÁù¼¶Çóµ÷¼ÁÍÆ¼ö +11 adaie 2026-03-19 11/550 2026-03-20 21:30 by laoshidan
[¿¼ÑÐ] Ò»Ö¾Ô¸Î÷°²½»Í¨´óѧ ѧ˶ 354Çóµ÷¼Á211»òÕß˫һÁ÷ +3 ÎÒÏëÒª¶ÁÑо¿Éú 2026-03-20 3/150 2026-03-20 20:13 by JourneyLucky
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û