²é¿´: 3012  |  »Ø¸´: 7

×ÏʯӤÄþ

ľ³æ (СÓÐÃûÆø)


[½»Á÷] ¡¾ÇóÖú¡¿TS searchÈÎÎñʧ°ÜµÄÎÊÌâ

ÔÚ×ödmol3µÄ¹ý¶É̬ËÑË÷¼ÆËãʱ£¬ÈÎÎñÔËÐÐʧ°Ü£¬³öÏÖÁËÈçÏÂÌáʾ£º
Error: SCF iterations not converged in 1000 iterations
Message: DMol3 job failed
Error: DMol3 exiting
Message: License checkin of MS_dmol successful
Message: License checkin of MS_dsolid successful
¸ù¾ÝÕâЩÌáʾӦ¸ÃÊÇscfµÄµü´ú²½Öè²»¹»£¬ÔÚ1000²½ÄÚ²»ÊÕÁ²´Ó¶øµ¼ÖÂÈÎÎñʧ°Ü¡£
ÒòΪÕâ¸ö¹ý¶É̬ËÑË÷ºÜºÄ·Ñʱ¼ä£¬ÎÒÓÃÁËÕûÕûÒ»ÖÜʱ¼ä£¬µ½×îºó»¹ÊÇʧ°ÜÁË¡£
ÏëÎÊһϴó¼Ò£¬Óöµ½ÕâÖÖÇé¿ö¸ÃÔõô½â¾ö£¿
ÎÒÏëµÃµ½¹ý¶É̬£¬µ«ÊÇÒ»Ð©ÖØÒªµÄ²ÎÊýÒªºÍGOÓÅ»¯Ê±±£³ÖÒ»Ö£¬²»ÄÜËæ±ã¸Ä£¬ÄÇÔõô²ÅÄܵõ½ºÏÀíµÄ¹ý¶É̬?»¹ÓУ¬ÒòΪTSËÑË÷µÄ¼ÆËã±È½Ï·Ñʱ£¬ÄÜ·ñÔÚÕâ¸öʧ°ÜµÄ»ù´¡ÉϽøÐнøÒ»²½µÄ¼ÆË㣿Ҳ¾ÍÊÇ˵£¬Õâ¸öʧ°ÜµÄ½á¹ûÎÒÄÜ·ñÀûÓÃÆðÀ´£¿
Ï£ÍûÄÄλ¸ßÊÖ¿ÉÒÔÖ¸µãһϣ¬Íò·Ö¸Ðл¡£
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

juty136

½ð³æ (СÓÐÃûÆø)


¡ï
zzy870720z(½ð±Ò+1): ¹ÄÀøÌÖÂÛ½»Á÷ 2011-04-06 08:46:09
×ÏʯӤÄþ(½ð±Ò+2): лл 2011-04-12 08:46:22
ÒýÓûØÌû:
Originally posted by ×ÏʯӤÄþ at 2011-03-20 11:10:13:
ÔÚ×ödmol3µÄ¹ý¶É̬ËÑË÷¼ÆËãʱ£¬ÈÎÎñÔËÐÐʧ°Ü£¬³öÏÖÁËÈçÏÂÌáʾ£º
Error: SCF iterations not converged in 1000 iterations
Message: DMol3 job failed
Error: DMol3 exiting
Message: License checkin of MS_ ...

¾ÝÎÒËùÁ˽⣬¿ÉÄÜÊÇÊÇÄãÕÒ¹ý¶É̬µÄÁ½¸öÖмäÌåÓÐÎÊÌ⣬²»·ÁÊÔÒ»ÊԸĸÄÖмäÌåµÄ½á¹¹£¬ÎÒÒ²ÊdzõѧÕß £¬ÓпÉÄܲ»ÊǺÜÕýÈ· £¬Ï£ÍûÄܸøÄã°ïÖú£¡1
2Â¥2011-03-21 11:01:17
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

¾§¾§£¨»ÔÏØ£©

ľ³æ (ÕýʽдÊÖ)


×£¸£

ÒýÓûØÌû:
Originally posted by ×ÏʯӤÄþ at 2011-03-20 11:10:13:
ÔÚ×ödmol3µÄ¹ý¶É̬ËÑË÷¼ÆËãʱ£¬ÈÎÎñÔËÐÐʧ°Ü£¬³öÏÖÁËÈçÏÂÌáʾ£º
Error: SCF iterations not converged in 1000 iterations
Message: DMol3 job failed
Error: DMol3 exiting
Message: License checkin of MS_ ...

ͬÑù¹Ø×¢¡­¡­
3Â¥2011-04-06 08:35:43
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

yaoyinhua

½ð³æ (СÓÐÃûÆø)


Õâ¸öʧ°ÜµÄ½á¹ûÎÒÄÜ·ñÀûÓÃÆðÀ´£¿
4Â¥2011-04-11 20:12:45
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

guillarte

ľ³æ (СÓÐÃûÆø)


¡ï ¡ï ¡ï
×ÏʯӤÄþ(½ð±Ò+4): лл½»Á÷ 2011-04-12 08:46:47
ellsaking(½ð±Ò+3): ллָ½Ì£¬¶ÔÄãµÄ¹Ûµã±È½ÏÈÏͬ 2011-04-12 09:24:22
ÒýÓûØÌû:
Originally posted by ×ÏʯӤÄþ at 2011-03-20 11:10:13:
ÔÚ×ödmol3µÄ¹ý¶É̬ËÑË÷¼ÆËãʱ£¬ÈÎÎñÔËÐÐʧ°Ü£¬³öÏÖÁËÈçÏÂÌáʾ£º
Error: SCF iterations not converged in 1000 iterations
Message: DMol3 job failed
Error: DMol3 exiting
Message: License checkin of MS_ ...

ÎÒÒÔǰҲÓö¼ûÕâÖÖÇé¿ö£¬Ò»°ãÀ´ËµÄãµÄµü´ú´ÎÊý´ïµ½1000´Î£¬¿Ï¶¨¹»ÁË¡£µ«»¹³öÏÖÕâÖÖÇé¿ö¾ÍÊÇÄãµÄ½á¹¹³öÎÊÌâÁË£¬Ô­×ÓÖ®¼äµÄ¾àÀë¿ÉÄÜ̫Զ»òÕßÎü¸½Î»Öò»¶ÔµÈÇé¿ö£¬Äã²é²éÏà¹ØÎÄÏ׸ù¾ÝÎÄÏ××ÊÁÏÈ·¶¨´óÖ½ṹÔÙÓÃDMOL3¼ÆËã¡£
ÁíÍâºÃÏñTS searchµÄʧ°Ü½á¹ûÊDz»ÄÜÀûÓõ쬲»ÏñGeometry optimizationºÍenergyÕâÑùÄܽÓ׿ÆËã
Ï£Íû¶ÔÄãÓÐËù°ïÖú£¡
5Â¥2011-04-11 21:25:25
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

×ÏʯӤÄþ

ľ³æ (СÓÐÃûÆø)


ÎÊÌâÒѾ­½â¾ö£¬Ô­ÒòÊÇÎÒ¼ÆËãµÄʱºòÑ¡ÁËÐÔÖÊÀïÃæµÄfrequency£¬½á¹ûÔÚ¼ÆËãfrequencyʱscf²»ÊÕÁ²
6Â¥2011-04-25 15:21:27
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

wangyoucheng

гæ (³õÈëÎÄ̳)


¡ï
Сľ³æ(½ð±Ò+0.5): ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
½øÐйý¶É̬ËÑË÷ÐèҪѡÔñÐÔÖÊÀïÃæµÄfrequency£¬²»Ñ¡µÄ»°µ¹Ê±¾Í²»ºÃ·ÖÎöÁ˰ɣ¡  ²»ÊÕÁ²Ó¦¸ÃÊÇÉèÖÃûŪºÃµÄÔ­Òò¡£
7Â¥2012-03-14 13:35:22
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
±¾ÌûÄÚÈݱ»ÆÁ±Î

8Â¥2021-12-29 15:54:29
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ ×ÏʯӤÄþ µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[»ù½ðÉêÇë] 2026ÄêÒ¶ÆóËï»ù½ð +3 bud_bud 2026-08-27 5/250 2026-08-28 11:46 by ÉñÖ®°µ¼ý
[»ù½ðÉêÇë] »ù½ðϵͳʲôÄÚÈÝҲûÓÐ 30+4 winsaint 2026-08-27 9/450 2026-08-28 11:06 by maolC
[»ù½ðÉêÇë] »ù½ð²»ÖУ¬¹²Ãã +10 eulota 2026-08-26 10/500 2026-08-27 17:23 by lqllinqiaoli
[»ù½ðÉêÇë] »ù½ðδÖУ¬ÕâÖÖ´ð¸´ÊÇÄ£°åÂ𣿠+5 zhaosm1982 2026-08-27 6/300 2026-08-27 16:00 by lfy8008
[»ù½ðÉêÇë] ¿´°åÉÏÕâô¶àÖеģ¬ÓеãÏñ50ÈËȺÀï49¸öÈ˶¼ÊÇÆ­×ÓµÄÄÇÖָоõ¡­¡­ +5 a089 2026-08-26 6/300 2026-08-27 14:05 by jonewore
[ÎÄѧ·¼²ÝÔ°] ÃÎÏë +3 myrtle 2026-08-26 3/150 2026-08-27 10:01 by angelyueyi
[»ù½ðÉêÇë] Ϊʲô ¹ú¼Ê(µØÇø)ºÏ×÷Óë½»Á÷ÏîÄ¿ ûÓзŰñ£¿ 10+3 majunge000 2026-08-26 11/550 2026-08-27 08:42 by ±±¾©À³Òð±à¼­
[»ù½ðÉêÇë] ϵͳ²é²»µ½ +10 ¶­°Ëǧ 2026-08-26 10/500 2026-08-26 16:30 by Equinoxhua
[»ù½ðÉêÇë] ³öÀ´ÁË +9 trojank 2026-08-26 9/450 2026-08-26 14:25 by ±¦±´³æ×Ó
[»ù½ðÉêÇë] ϵͳ½ø²»È¥ +4 yanglien 2026-08-26 5/250 2026-08-26 11:10 by wenfengw83
[»ù½ðÉêÇë] ÏîÄ¿ÐÅÏ¢ºÍ¾­·ÑÐÅÏ¢ÔÚϵͳÀï¶¼¿ÉÒÔ¿´µ½ÁË +6 wittyboy 2026-08-26 14/700 2026-08-26 10:55 by wittyboy
[»ù½ðÉêÇë] ¹úºÏ¿É²éÁË +3 paperzjh 2026-08-26 3/150 2026-08-26 10:41 by LemmonTr
[»ù½ðÉêÇë] ½ñÌìÎñί»á¿ªÍêÁË£¬Ã÷Ìì³ö½á¹ûÂð +19 angus9576 2026-08-25 23/1150 2026-08-26 10:03 by zp519
[Ö°³¡ÈËÉú] ѧÉúײ¼û¸¨µ¼Ô±ËÍÍâÂô£¬µÚ¶þÌìÈ«°à¶¼³ÁĬÁË +3 ¾¨ÓãÈÚ½ð_Õã½­_É 2026-08-22 3/150 2026-08-26 09:01 by zzuzxg
[»ù½ðÉêÇë] ¹úºÏÏÖÔڲ鲻µ½ÁËÂ𣿠+10 chengyan1220 2026-08-24 20/1000 2026-08-26 08:57 by peasantsprig
[»ù½ðÉêÇë] Ã÷ÌìÓ¦¸Ã¿É²éÁË£¡£¿ +6 chengyan1220 2026-08-23 6/300 2026-08-25 19:45 by zfd97
[»ù½ðÉêÇë] Èç¹û´Ë¿ÌÄãÕýÔÚΪ¹ú»ù¸Ðµ½½¹ÂÇ£¬²»·ÁÀ´ÌýÌýÕâÊס¶»ù½ðÖ®Íâ¡· +8 scalable 2026-08-24 8/400 2026-08-25 12:52 by jnhyjjm
[»ù½ðÉêÇë] ÈËÆø²»ÐÐÁË +11 fansofjerry 2026-08-21 11/550 2026-08-25 11:04 by ¹Â¶ÀµÄÓ¢ÐÛ6
[»ù½ðÉêÇë] ½¨Òé»ù½ð·¢²¼Ìáǰ¸ø³öÃ÷È·µÄʱ¼äµã +13 kulium 2026-08-21 16/800 2026-08-24 16:27 by superceng
[½Ìʦ֮¼Ò] Ìø²ÛºóÔÚÑÐÏîÄ¿Ôõô°ì£¿ +5 ¼òµ¥»¯xn 2026-08-22 10/500 2026-08-23 12:38 by ¼òµ¥»¯xn
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û