Znn3bq.jpeg
²é¿´: 2259  |  »Ø¸´: 7

ramble81

ľ³æ (СÓÐÃûÆø)

[½»Á÷] ¡¾ÇóÖú¡¿ms²»ÊÕÁ²ÎÊÌâ ÒÑÓÐ5È˲ÎÓë

Âé·³´ó¼Ò°ï濴һϣ¬ÎÒÔÚÓÃcastep¼ÆËãZnO¹¦º¯ÊýµÄʱºò£¬Ìáʾ£º*Warning* max. SCF cycles performed but system has not reached the groundstate.
  
Current total energy =  -8571.182987679     eV
(energy not corrected for finite basis set)

  ****************************************************************************
  Warning: electronic minimisation did not converge when finding ground state.
  ****************************************************************************

Writing model to ZnO__0_0_2_.check
Error in geom_get_forces - electronic_minimisation of current_cell failed
Current trace stack:
geom_get_forces
geom_BFGS
geometry_optimise
castep
MPI Application rank 0 exited before MPI_Finalize() with status 1
ÕâÊÇÔõô»ØÊ°¡£¿ÈçºÎ²ÅÄÜÏû³ý£¿
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

ramble81

ľ³æ (СÓÐÃûÆø)

ÔõôûÈ˰ïæ°¡£¿¸ßÊÖÃǶ¼ÕâôµÍµ÷Â𣿰ï°ïÐÂÊÖ°É
2Â¥2010-04-26 16:01:34
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

shelay

ľ³æ (ÕýʽдÊÖ)

¡ï ¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
xiaohunhun(½ð±Ò+2):µ÷¸ß£¿Ã»ÓÐÊÔ¹ý£¬ÊÔÊÔ 2010-04-27 11:44
ÎÒÒ²Óöµ½¹ý£¬°ÑÆ½Ãæ²¨½ØÖ¹Äܵ÷¸ß¾ÍÊÕÁ²ÁË£¬ÄãÊÔÊÔ£¡
3Â¥2010-04-26 17:28:52
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

yawen0215

ľ³æ (³õÈëÎÄ̳)

¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
xiaohunhun(½ð±Ò+1):лл 2010-04-27 11:43
Ò²¿ÉÒÔ°ÑSCF cycle µÄÊýÖµÉèÖõĴóһЩ£¬Èç¹ûÔ­À´ÊÇ100µÄ»°¿ÉÒÔµ÷µ½1000.¡£¡£
4Â¥2010-04-27 11:22:42
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

souledge

ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)

¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
qli0218(½ð±Ò+1):лл 2010-04-27 15:24
½¨ÒéÏȽøÐÐÊÕÁ²ÐÔ²âÊÔ£¬Ñ¡ÔñºÏÊʵĽضÏÄܺÍKµã£¬È»ºóÔÙ½øÐÐÆäËûµÄ¼ÆËã¡£ÊÕÁ²ÐÔ²âÊԵķ½·¨£¬¿ÉÒԲο¼Ð¡Ä¾³æµÄ¼ÆËã°æÆÚ¿¯µÚÒ»ÆÚÖÐÎÄÕ¡­¡­
˼ÏëÖØÓÚ¼¼ÇÉ£¬ÄÚº­ÖØÓÚ±íÏó
5Â¥2010-04-27 15:07:47
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ramble81

ľ³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
Originally posted by souledge at 2010-04-27 15:07:47:
½¨ÒéÏȽøÐÐÊÕÁ²ÐÔ²âÊÔ£¬Ñ¡ÔñºÏÊʵĽضÏÄܺÍKµã£¬È»ºóÔÙ½øÐÐÆäËûµÄ¼ÆËã¡£ÊÕÁ²ÐÔ²âÊԵķ½·¨£¬¿ÉÒԲο¼Ð¡Ä¾³æµÄ¼ÆËã°æÆÚ¿¯µÚÒ»ÆÚÖÐÎÄÕ¡­¡­

ллÄãµÄÖ¸µã
6Â¥2010-04-27 20:36:05
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ramble81

ľ³æ (СÓÐÃûÆø)

лл¸÷λÈÈÐÄÅóÓѵÄÖ»´øÄã
7Â¥2010-04-27 20:36:45
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ÄÏǽ2014

ľ³æ (ÕýʽдÊÖ)

¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ÒýÓûØÌû:
5Â¥: Originally posted by souledge at 2010-04-27 15:07:47
½¨ÒéÏȽøÐÐÊÕÁ²ÐÔ²âÊÔ£¬Ñ¡ÔñºÏÊʵĽضÏÄܺÍKµã£¬È»ºóÔÙ½øÐÐÆäËûµÄ¼ÆËã¡£ÊÕÁ²ÐÔ²âÊԵķ½·¨£¬¿ÉÒԲο¼Ð¡Ä¾³æµÄ¼ÆËã°æÆÚ¿¯µÚÒ»ÆÚÖÐÎÄÕ¡­¡­

Â¥Ö÷£¬ÇëÎÊÒ»ÏÂÎÄÕ¾ßÌåÔÚÄǸö°å¿éÀïÃæ£¬ÎÒÏëÕÒÀ´¿´¿´¡£
8Â¥2013-09-18 09:40:20
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ ramble81 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[˶²©¼ÒÔ°] ÐÂÒ»´úµç×ÓÐÅÏ¢294Çóµ÷¼Á ²»ÌôѧУ +7 Ytyt11 2026-04-09 8/400 2026-04-12 16:57 by ajpv·çÀ×
[¿¼ÑÐ] ʳƷÓëÓªÑø£¨0955£©271Çóµ÷¼Á +5 Éý¸ñ°¢´ï 2026-04-12 5/250 2026-04-12 16:13 by caiaijun80
[¿¼ÑÐ] 268·Ö085602»¯Ñ§¹¤³Ìµ÷¼Á +28 ÔÂÕÕ»¨ÁÖ¡£ 2026-04-09 28/1400 2026-04-12 02:38 by Çï¶¹²ËÑ¿
[¿¼ÑÐ] »¯Ñ§¹¤³Ìµ÷¼Á289 +44 yangæÃ 2026-04-07 50/2500 2026-04-12 02:36 by Çï¶¹²ËÑ¿
[¿¼ÑÐ] ²ÄÁϹ¤³ÌÈÕÓÉúÇóµ÷¼Á +7 0856?µ÷¼Á 2026-04-10 7/350 2026-04-11 21:33 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 285Çóµ÷¼Á +8 ¶ñ·¨´ó¶þµÄÆøÎ¶ß 2026-04-05 11/550 2026-04-11 11:28 by ×ÏêØ×ÏÆå
[¿¼ÑÐ] 22408 352·ÖÇóµ÷¼Á +4 ŬÁ¦µÄÏÄÄ© 2026-04-09 4/200 2026-04-11 10:42 by maddjdld
[¿¼ÑÐ] ũҵ¹ÜÀí302·ÖÇóµ÷¼Á +3 xuening1 2026-04-10 3/150 2026-04-11 10:18 by zhq0425
[¿¼ÑÐ] 263ÄÜÔ´¶¯Á¦×¨Ë¶Çóµ÷¼Á +3 ¼Ó´óºÅ·¹ºÐ´ü 2026-04-10 3/150 2026-04-10 22:23 by 286640313
[¿¼ÑÐ] 083200 305·Ö Çó¶þÂÖµ÷¼Á ²»½ÓÊÜ¿çרҵ +9 Claireyyyy 2026-04-09 10/500 2026-04-10 21:21 by Claireyyyy
[¿¼ÑÐ] Çóµ÷¼Á +5 ²»»á·ÉµÄÓã@ 2026-04-10 5/250 2026-04-10 19:07 by chemisry
[¿¼ÑÐ] 085601³õÊÔ330·ÖÕÒµ÷¼Á +10 Á÷ÐÄÄ̻ưül 2026-04-09 10/500 2026-04-10 08:14 by Sammy2
[¿¼ÑÐ] ³õÊÔ·Ö332£¬Ò»Ö¾Ô¸±¨¿¼Î÷±±¹¤Òµ´óѧ£¬ +11 ¹ÊÈË?? 2026-04-09 11/550 2026-04-09 21:54 by JineShine
[¿¼ÑÐ] 311Çóµ÷¼Á +6 surte 2026-04-08 13/650 2026-04-09 14:00 by surte
[¿¼ÑÐ] Ò»Ö¾Ô¸»ªÄÏʦ·¶´óѧ0702ÎïÀíѧ305µ÷¼Á +4 Äî³£°² 2026-04-07 6/300 2026-04-08 22:53 by bljnqdcc
[¿¼ÑÐ] 285Çóµ÷¼Á +12 AZMK 2026-04-05 18/900 2026-04-08 20:43 by ÄæË®³Ë·ç
[¿¼ÑÐ] 266µ÷¼Á +8 daya sun 2026-04-07 9/450 2026-04-08 20:27 by yutian743
[¿¼ÑÐ] 0703»¯Ñ§µ÷¼Á 348·Ö +14 °¦ÎÒ³¬ÕæÃ»ÕÐÁË 2026-04-06 15/750 2026-04-08 19:16 by ÎÒ¼õ·Ê1
[¿¼ÑÐ] »úеµ÷¼Á +3 zzzbcb 2026-04-07 3/150 2026-04-07 22:19 by hemengdong
[¿¼ÑÐ] ר˶085403£¬291·Ö£¬ÓÐÁ½Æª×¨Àû£¬Ò»¹úÒ»½± +3 ¹þ¼ªßä¹þ¼ªßä 2026-04-07 3/150 2026-04-07 18:21 by À¶ÔÆË¼Óê
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û