Znn3bq.jpeg
²é¿´: 1769  |  »Ø¸´: 6

ÈÏÕæµÄѩѽ

гæ (³õÈëÎÄ̳)

[ÇóÖú] Dmol3ÒÅ´«Ëã·¨ËÑFe2Si12ÍŴصĽṹʱ£¬×ÜÊÇʧ°Ü

ʧ°ÜÄÚÈÝ£º
Error:SCF iterations are not converging
Number of allowed bad SCF iterations was exceeded(13)
MessageMol3 job failed
ErrorMol3 exiting

·¢×ÔСľ³æAndroid¿Í»§¶Ë
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

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

aaq2800

Ìú¸Ëľ³æ (ÖªÃû×÷¼Ò)

²»Ã÷°×Äã±í´ïµÄʲôÒâ˼£¿Dmol3ÀïÓÐÒÅ´«Ëã·¨£¿£¿ÄãÕâ¾ÍÊDz»ÊÕÁ²ÄØ£¬½á¹¹ÓÅ»¯Ñ­»·ºÍscfµþ´ú¶¼ÉèÖõ½×î´ó1000£¬ÁíÍâÔÚʹÓÃÒ»ÏÂsmearing£¬ÉèÖøö0.002¾Í²î²»¶àÁË
2Â¥2018-03-22 08:12:21
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ji460600985

½ð³æ (СÓÐÃûÆø)

ÇëÎÊÂ¥Ö÷ÓÐÕâ¶Î¼æÈݵĴúÂëô£¿ Äܲ»ÄÜ·ÖÏíÏ£¿
ÌìϽ԰ף¬Î¨ÎÒ¶ÀºÚ£¡
3Â¥2018-03-23 12:27:25
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ÈÏÕæµÄѩѽ

гæ (³õÈëÎÄ̳)

ÒýÓûØÌû:
2Â¥: Originally posted by aaq2800 at 2018-03-22 08:12:21
²»Ã÷°×Äã±í´ïµÄʲôÒâ˼£¿Dmol3ÀïÓÐÒÅ´«Ëã·¨£¿£¿ÄãÕâ¾ÍÊDz»ÊÕÁ²ÄØ£¬½á¹¹ÓÅ»¯Ñ­»·ºÍscfµþ´ú¶¼ÉèÖõ½×î´ó1000£¬ÁíÍâÔÚʹÓÃÒ»ÏÂsmearing£¬ÉèÖøö0.002¾Í²î²»¶àÁË

ÄãºÃ£¬Ð»Ð»ÄãµÄ»Ø´ð£¬ÎÒÊÇÓÃdmol3°ÑÊäÈëÎļþµ¼³öÀ´£¬È»ºóÓÃÒÅ´«Ëã·¨Ëѽṹ£¬½á¹û×ÜÊdzöÏÖÕâÖÖSCF²»ÊÕÁ²µÄ´íÎó¡£

·¢×ÔСľ³æAndroid¿Í»§¶Ë
4Â¥2018-03-23 19:43:39
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ÈÏÕæµÄѩѽ

гæ (³õÈëÎÄ̳)

ÒýÓûØÌû:
3Â¥: Originally posted by ji460600985 at 2018-03-23 12:27:25
ÇëÎÊÂ¥Ö÷ÓÐÕâ¶Î¼æÈݵĴúÂëô£¿ Äܲ»ÄÜ·ÖÏíÏ£¿

±§Ç¸£¬ÎÒÊÇÐÂÊÖ£¬ÎÒÒ²²»¶®Õâʲô´úÂë

·¢×ÔСľ³æAndroid¿Í»§¶Ë
5Â¥2018-03-23 19:44:58
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

aaq2800

Ìú¸Ëľ³æ (ÖªÃû×÷¼Ò)

ÄãÕâµ½µ×ÉÏÊÇÒÅ´«Ëã·¨SCF²»ÊÕÁ²»¹ÊÇdmol3²»ÊÕÁ²£¿
6Â¥2018-03-24 08:15:34
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ji460600985

½ð³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
5Â¥: Originally posted by ÈÏÕæµÄѩѽ at 2018-03-23 19:44:58
±§Ç¸£¬ÎÒÊÇÐÂÊÖ£¬ÎÒÒ²²»¶®Õâʲô´úÂë
...

ÄÇÄãÊÇÔõôÔËÐÐDMOL3ÔËÐÐÒÅ´«Ëã·¨µÄ£¿ÄÜ·ÖÏíÏÂô£¿
ÌìϽ԰ף¬Î¨ÎÒ¶ÀºÚ£¡
7Â¥2018-03-24 11:29:06
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ ÈÏÕæµÄѩѽ µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] µçÆø×¨Ë¶320Çóµ÷¼Á +5 СÂé×Ó111 2026-04-10 5/250 2026-04-12 02:43 by Çï¶¹²ËÑ¿
[¿¼ÑÐ] 085404 293Çóµ÷¼Á +9 ÓÂÔ¶¿â°®314 2026-04-08 9/450 2026-04-12 02:24 by Çï¶¹²ËÑ¿
[¿¼ÑÐ] Çóµ÷¼Á +18 MAXâê㯠2026-04-09 20/1000 2026-04-11 23:31 by zhen¡«
[¿¼ÑÐ] 271Çóµ÷¼Á +20 2261744733 2026-04-11 22/1100 2026-04-11 23:14 by labixiaoqiao
[¿¼ÑÐ] 26×ÔÈ»µØÀíѧ303·ÖÇóµ÷¼Á +6 Ò»Õ½³É˶°¡°¡°¡° 2026-04-06 11/550 2026-04-11 21:27 by Åáºêΰ
[¿¼ÑÐ] 087100³õÊÔ311Çóµ÷¼Á +4 ÈÎÑÅÇÙ 2026-04-09 4/200 2026-04-11 10:33 by zhq0425
[¿¼ÑÐ] 0831ÉúÒ½¹¤µÚÒ»ÂÖµ÷¼Áʧ°ÜÇóÖú +10 СÐÜî£î£_s 2026-04-11 13/650 2026-04-11 10:04 by maddjdld
[¿¼ÑÐ] 22408µ÷¼ÁÇóÖú +7 ì±12 2026-04-09 9/450 2026-04-11 09:23 by ŶŶ123
[¿¼ÑÐ] ±¾¿ÆÄÏ·½Ò½¿Æ´óѧ Ò»Ö¾Ô¸985 ҩѧѧ˶284·Ö Çóµ÷¼Á +4 ÈõË®ÌýÎÄ 2026-04-09 4/200 2026-04-10 22:01 by doctff
[¿¼ÑÐ] 071000ÉúÎïѧµ÷¼ÁÇóÖú +17 zzzzwww 2026-04-09 20/1000 2026-04-10 15:55 by Çóµ÷¼Ázz
[¿¼ÑÐ] 314Çóµ÷¼Á +23 wakeluofu 2026-04-09 24/1200 2026-04-10 15:31 by MOF_Catal
[¿¼ÑÐ] ÉúÎïѧÇóµ÷¼Á Ò»Ö¾Ô¸»¦9£¬326·Ö +7 Áõīī 2026-04-06 7/350 2026-04-10 08:11 by kangsm
[¿¼ÑÐ] ²ÄÁÏר˶µ÷¼Á +16 ¹þ¹þ¹þºðºðºð¹þ 2026-04-07 17/850 2026-04-09 21:16 by wutongshun
[¿¼ÑÐ] ²ÄÁϵ÷¼Á +10 18815505510 2026-04-09 11/550 2026-04-09 17:07 by 544594351
[¿¼ÑÐ] 1U¶Ü¼ÇµÃ¼ÇµÃ¾Í +9 sanjin020722 2026-04-08 10/500 2026-04-09 14:11 by Ê«Óë×ÔÓÉ
[¿¼ÑÐ] 388Çóµ÷¼Á +6 ËÄ´¨ÍõÌÎ 2026-04-07 8/400 2026-04-08 00:17 by JourneyLucky
[¿¼ÑÐ] 331Çóµ÷¼Á +5 ÕÅÔªÒ» 2026-04-07 6/300 2026-04-07 22:13 by hemengdong
[¿¼ÑÐ] ¿¼Ñе÷¼Á +3 WwwwwwwÍÛ 2026-04-06 3/150 2026-04-06 20:55 by lbsjt
[¿¼ÑÐ] 296Çóµ÷¼Á +3 Íô£¡£¿£¡ 2026-04-05 4/200 2026-04-05 20:13 by à£à£à£0119
[¿¼ÑÐ] Çóµ÷¼Áµ½0856²ÄÁϹ¤³Ì +3 ³Ì9915 2026-04-05 3/150 2026-04-05 18:15 by À¶ÔÆË¼Óê
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û