²é¿´: 1396  |  »Ø¸´: 4
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

handanfxp

Òø³æ (³õÈëÎÄ̳)

[½»Á÷] ¡¾ÇóÖú¡¿castep¼ÆËãʧ°ÜÈçºÎ²éÕÒÔ­Òò ÒÑÓÐ3È˲ÎÓë

ÎҶԽṹÓÅ»¯ºóµÄNaClÐ͵ĺ¬ÓÐ64¸öÔ­×ӵij¬°û½øÐмÆËãʱ£¬Ò»¿ªÊ¼Max.SCF cyclesΪ100ʱ£¬¼ÆËãʧ°Ü£¬.castep ÖÐÌáʾwarning£ºMax.SCF cycles performed but system has not reached the groundstate¡£ºóÀ´ÎÒÓÖ°ÑMax.SCF cycles ÉèΪ150½øÐнṹÓÅ»¯£¬È»ºóÓÖ°ÑMax.SCF cyclesÉèΪ500½øÐÐÄÜÁ¿¼°ÐÔÖʼÆË㣬½á¹ûÓÖʧ°ÜÁË£¬µ«Õâ´ÎûÓиø³öÈκÎÔ­Òò£¬ÕâÊÇÔõô»ØÊ£¿ÎÒ¸ÃÈçºÎ´¦ÀíÄØ£¿
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

Ò»¶¨»á³É¹¦µÄ
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

hhp102

Ìú¸Ëľ³æ (СÓÐÃûÆø)

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ÎÒÒ²Óöµ½¹ýÕâ¸öÎÊÌ⣬²»¹ýÊÇÔÚ³¬¾§°û½á¹¹ÓÅ»¯Ê±³öÏֵġ£Ò²ÊǺÜÃÔã¡£
4Â¥2011-04-27 22:47:51
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 5 ¸ö»Ø´ð

pohck

ľ³æ (СÓÐÃûÆø)

¶¥£¡µÈÅ£È˻شð¡£
2Â¥2009-11-29 21:09:55
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zwz0902

гæ (³õÈëÎÄ̳)

ÒýÓûØÌû:
Originally posted by handanfxp at 2009-11-29 10:19:00:
ÎҶԽṹÓÅ»¯ºóµÄNaClÐ͵ĺ¬ÓÐ64¸öÔ­×ӵij¬°û½øÐмÆËãʱ£¬Ò»¿ªÊ¼Max.SCF cyclesΪ100ʱ£¬¼ÆËãʧ°Ü£¬.castep ÖÐÌáʾwarning£ºMax.SCF cycles performed but system has not reached the groundstate¡£ºóÀ´ÎÒÓÖ°ÑMa ...

ÎÒÒ²Óöµ½Õâ¸öÎÊÌâ°¡£¬µÈÅ£È˻شð°¡
3Â¥2011-04-19 11:39:05
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

yaodu

Òø³æ (СÓÐÃûÆø)

¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
zsl_321123(½ð±Ò+1): ¸Ðл·ÖÏí 2011-04-29 11:21:20
http://muchong.com/bbs/viewthread.php?tid=1679143

¸ø×Ô¼º×ö¸ö¹ã¸æ£¬ÍƼö´ó¼Ò¿´ÏÂ50¡¢51Â¥ÎҵĻØÌû£¬ÊÇ´Óms helpÀïÃæ³­³öÀ´µÄ£¬ÎÒ×Ô¼ºµÄ¾­Ñé¶øÑÔ£¬¸Ð¾õ±ÈÂ¥Ö÷Ìáµ½µÄ·½·¨ÓÐЧ
5Â¥2011-04-27 23:06:02
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 267Ò»Ö¾Ô¸ÄϾ©¹¤Òµ´óѧ0817»¯¹¤Çóµ÷¼Á +8 SUICHILD 2026-03-12 8/400 2026-03-18 20:55 by winsuccess
[¿¼ÑÐ] Ò»Ö¾Ô¸Ìì½ò´óѧ»¯Ñ§¹¤ÒÕרҵ£¨081702£©315·ÖÇóµ÷¼Á +10 yangfz 2026-03-17 10/500 2026-03-18 20:14 by walc
[¿¼ÑÐ] Ò»Ö¾Ô¸¼ªÁÖ´óѧ²ÄÁÏѧ˶321Çóµ÷¼Á +3 Ymlll 2026-03-18 5/250 2026-03-18 19:32 by Ymlll
[¿¼ÑÐ] 085600²ÄÁÏÓ뻯¹¤ +5 °²È«Éϰ¶£¡ 2026-03-16 5/250 2026-03-18 15:33 by cmz0325
[½Ìʦ֮¼Ò] ½¹ÂÇ +8 Ë®±ùÔÂÔÂÒ°Íà 2026-03-13 12/600 2026-03-18 15:27 by ßäÎØß÷ÎØ
[¿¼ÑÐ] 311Çóµ÷¼Á +11 ¶¬Ê®Èý 2026-03-15 12/600 2026-03-18 14:36 by ÐÇ¿ÕÐÇÔÂ
[¿¼ÑÐ] ²ÄÁÏר˶274Ò»Ö¾Ô¸ÉÂÎ÷ʦ·¶´óѧÇóµ÷¼Á +6 Ñ¦ÔÆÅô 2026-03-13 6/300 2026-03-18 14:14 by ÍÑÓ±¶ø³ö
[¿¼ÑÐ] ¹¤¿Æ²ÄÁÏ085601 279Çóµ÷¼Á +6 À§ÓÚÐdz¿ 2026-03-17 6/300 2026-03-18 10:21 by kkcoco25
[¿¼ÑÐ] 265Çóµ÷¼Á +3 ÁºÁºÐ£Ð£ 2026-03-17 3/150 2026-03-18 09:12 by zhukairuo
[¿¼ÑÐ] 334Çóµ÷¼Á +3 Ö¾´æ¸ßÔ¶ÒâÔÚ»úÐ 2026-03-16 3/150 2026-03-18 08:34 by lm4875102
[¿¼ÑÐ] ¿¼Ñл¯Ñ§Ñ§Ë¶µ÷¼Á£¬Ò»Ö¾Ô¸985 +4 ÕÅvvvv 2026-03-15 6/300 2026-03-17 17:15 by ruiyingmiao
[¿¼ÑÐ] Ò»Ö¾Ô¸£¬¸£ÖÝ´óѧ²ÄÁÏר˶339·ÖÇóµ÷¼Á +3 ľ×ÓmomoÇàÕù 2026-03-15 3/150 2026-03-17 07:52 by laoshidan
[¿¼ÑÐ] 0703Ò»Ö¾Ô¸211 285·ÖÇóµ÷¼Á +5 ly3471z 2026-03-13 5/250 2026-03-16 16:16 by ŶŶ123
[¿¼ÑÐ] 085600²ÄÁÏÓ뻯¹¤ Çóµ÷¼Á +13 enenenhui 2026-03-13 14/700 2026-03-16 15:19 by ÁËÁËÁËÁË¡£¡£
[¿¼ÑÐ] 326Çóµ÷¼Á +3 mlpqaz03 2026-03-15 3/150 2026-03-16 07:33 by Iveryant
[¿¼ÑÐ] 294Çóµ÷¼Á +3 Zys010410@ 2026-03-13 4/200 2026-03-15 10:59 by zhq0425
[¿¼ÑÐ] 070303Ò»Ö¾Ô¸Î÷±±´óѧѧ˶310ÕÒµ÷¼Á +3 dÈçÔ¸Éϰ¶ 2026-03-13 3/150 2026-03-13 10:43 by houyaoxu
[¿¼ÑÐ] 290Çóµ÷¼Á +3 ADT 2026-03-13 3/150 2026-03-13 10:19 by peike
[¿¼ÑÐ] 283Çóµ÷¼Á£¬²ÄÁÏ¡¢»¯¹¤½Ô¿É +8 ËÕ´òË®7777 2026-03-11 10/500 2026-03-13 09:06 by Linda Hu
[¿¼²©] 26¶Á²© +4 Rui135246 2026-03-12 10/500 2026-03-13 07:15 by gaobiao
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û