±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 5198  |  »Ø¸´: 32

Òü¬B¼ÓÓÍ

½ð³æ (СÓÐÃûÆø)

¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
zzy870720z(½ð±Ò+1): лл½»Á÷ 2011-03-24 08:18:09
ÎÒÒ²Óö¼ûÓÅ»¯Ê§°Ü£¬Ê¦ÐÖ˵ÎÒÊDzÎÊýûÓÐÉèÖöԣ¡
ÐÒ¸£Ô´×ÔÎÒÃǵÄÖ¿°®!
11Â¥2011-03-23 18:10:58
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

chdx0618

ľ³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
Originally posted by Òü¬B¼ÓÓÍ at 2011-03-23 18:10:58:
ÎÒÒ²Óö¼ûÓÅ»¯Ê§°Ü£¬Ê¦ÐÖ˵ÎÒÊDzÎÊýûÓÐÉèÖöԣ¡

Warning: electronic minimisation did not converge during finite basis set correction.
12Â¥2011-03-23 18:39:30
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Òü¬B¼ÓÓÍ

½ð³æ (СÓÐÃûÆø)

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
ÒýÓûØÌû:
Originally posted by chdx0618 at 2011-03-23 18:39:30:
Warning: electronic minimisation did not converge during finite basis set correction.

ÇëÎÊÄã¸ÄÀïÃæµÄ²ÎÊýûÓÐÄØ£¿
ÐÒ¸£Ô´×ÔÎÒÃǵÄÖ¿°®!
13Â¥2011-03-23 19:38:55
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

limin2007

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)

¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
zzy870720z(½ð±Ò+1): ¹ÄÀø½»Á÷ 2011-03-24 08:18:21
ÒýÓûØÌû:
Originally posted by Òü¬B¼ÓÓÍ at 2011-03-23 19:38:55:
ÇëÎÊÄã¸ÄÀïÃæµÄ²ÎÊýûÓÐÄØ£¿

³öÏÖÕâÖÖÇé¿ö£¬Ò»°ãÐÞ¸ÄÄÄЩ²ÎÊý£¬ÎÒ¾ÍËãµÄÌåϵҲ³öÏÖÁËÕâÑùµÄ´íÎó£¬Ð»Ð»ÄúµÄ»Ø´ð¡£
14Â¥2011-03-23 20:51:06
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

chdx0618

ľ³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
Originally posted by Òü¬B¼ÓÓÍ at 2011-03-23 19:38:55:
ÇëÎÊÄã¸ÄÀïÃæµÄ²ÎÊýûÓÐÄØ£¿

ÕâÊÇÁíÍâÒ»¸ö
15Â¥2011-03-24 09:26:06
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

chdx0618

ľ³æ (СÓÐÃûÆø)

½µµÍ¾«¶Èºó

ÒýÓûØÌû:
Originally posted by zzy870720z at 2011-03-21 16:35:30:
Ð޸IJÎÊýÊÔÊÔ£¬±ÈÈç½µµÍ¾«¶È

½µµÍ¾«¶Èºó£ºError in calculate_finite_basis:
     previous calculation had total energy = -33482.98282286      eV
     and this calculation has total energy = -33477.62803476      eV
      => something has gone seriously wrong with minimiser
  
Checkpoint file cannot be written.
Error in calculate_finite_basis: total energies are not variational - aborting
Current trace stack:
calculate_finite_basis_corr
check_elec_ground_state
castep
16Â¥2011-03-24 09:28:10
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zzy870720z

ÈÙÓþ°æÖ÷ (ÎÄ̳¾«Ó¢)

ÓÅÐã°æÖ÷ÓÅÐã°æÖ÷ÓÅÐã°æÖ÷ÓÅÐã°æÖ÷

¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
gzqdyouxia(½ð±Ò+1): ллÌáʾ 2011-03-24 11:01:44
ÒýÓûØÌû:
Originally posted by chdx0618 at 2011-03-24 09:28:10:
½µµÍ¾«¶Èºó£ºError in calculate_finite_basis:
     previous calculation had total energy = -33482.98282286      eV
     and this calculation has total energy = ...

°ïÄãËÑÁËÒ»ÏÂ
¿´¿´Äܲ»ÄܰïÉÏÄã°É
http://www.baisi.net/viewthread.php?tid=2819653
²©Ñ§¡¢ÉóÎÊ¡¢É÷˼¡¢Ã÷±æ¡¢óÆÑ§
17Â¥2011-03-24 09:37:11
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

limin2007

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
ÒýÓûØÌû:
Originally posted by chdx0618 at 2011-03-23 18:39:30:
Warning: electronic minimisation did not converge during finite basis set correction.

ÇëÎÊ£¬Äú¼ÆËãµÄʱºò³öÏÖÕâÑùµÄ´íÎóÊÇÔõô½â¾öµÄ£¬ÄÜ·ñÖ¸µ¼Ï£¬Ð»Ð»£¡
18Â¥2011-03-24 10:07:53
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

chdx0618

ľ³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
Originally posted by limin2007 at 2011-03-24 10:07:53:
ÇëÎÊ£¬Äú¼ÆËãµÄʱºò³öÏÖÕâÑùµÄ´íÎóÊÇÔõô½â¾öµÄ£¬ÄÜ·ñÖ¸µ¼Ï£¬Ð»Ð»£¡

ÎÒÒ²»¹Ã»Óнâ¾öÄØ£¡
19Â¥2011-03-24 19:11:09
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

acridine

ľ³æ (ÕýʽдÊÖ)

¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
gzqdyouxia(½ð±Ò+1): лл½»Á÷ 2011-03-25 10:45:40
Â¥Ö÷Ī»Å
½µµÍ¾«¶ÈÖ®ºóµÄÕâ¸ö´íÎóÐÅÏ¢³öÏÖÔÚʲôλÖã¿ÊÇÒ»¿ªÊ¼¼ÆËã¾Í³öÏÖÁË£¬»¹ÊÇÔÚ¼ÆËãÁ˼¸¸öÄÜÁ¿Ö®ºó³öÏֵģ¬Òà»òÊÇÔÚÍê³ÉÁËÒ»´ÎscfÊÕÁ²Ö®ºó³öÏֵģ¿ ÎÒ²ÂÊǵÚÈýÖÖ
ÄÜ·ñ°Ñ´íÎó³öÏÖ֮ǰµÄÒ»¶Î½á¹ûÐÅÏ¢Ò²¸ø³öÄØ£¿

PS£º ÏÖÔÚÂÛ̳µÄ±íÇéºÃ·á¸»Ñ½£¬ÔÞÒ»¸ö
20Â¥2011-03-24 20:40:07
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ chdx0618 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 285Çóµ÷¼Á +7 AZMK 2026-04-04 9/450 2026-04-06 00:06 by ÓÀ×ÖºÅ
[¿¼ÑÐ] £¨µ÷¼Á£©Ò»Ö¾Ô¸±¨¿¼¹þ¶û±õ¹¤Òµ´óѧ0857×ÊÔ´Óë»·¾³×¨Òµ378·Ö¿¼Éú +7 ºÝºÝ¼ÓÓÍ 2026-04-05 7/350 2026-04-05 22:31 by dongzh2009
[¿¼ÑÐ] ¸´ÊÔµ÷¼Á +13 ºôºô£¿~+123456 2026-04-05 13/650 2026-04-05 22:07 by ×íÎÌwl
[¿¼ÑÐ] Çóµ÷¼ÁÇóµ÷¼Á +8 121. 2026-04-02 8/400 2026-04-05 20:15 by lys0704
[¿¼ÑÐ] 22408 ×Ü·Ö320£¬Ò»ÆªÂÛÎĶþ×÷£¬Á½¸ö¹úÈý£¬Çóµ÷¼Á +3 Leomulufu 2026-04-04 5/250 2026-04-05 19:04 by chongya
[¿¼ÑÐ] ²ÄÁÏ0856 Ó¢Ò»Êý¶þ 323 Çóµ÷¼Á +14 Ô¬sy 2026-04-01 14/700 2026-04-05 18:18 by cql1109
[¿¼ÑÐ] Ò»Ö¾Ô¸ÄϺ½£¬ÊýһӢһѧ˶317Çóµ÷¼Á£¡£¡ +5 Acaciad 2026-04-04 5/250 2026-04-05 12:31 by ²«»÷518
[¿¼ÑÐ] Ò»Ö¾Ô¸¹þ¶û±õ¹¤Òµ´óѧ085600Ó¢Ò»Êý¶þ337·ÖÇóµ÷¼Á +11 lyz0427 2026-04-03 11/550 2026-04-04 15:31 by dongzh2009
[¿¼ÑÐ] ÍÁľ304Çóµ÷¼Á +4 ÍÃͻͻͻ£¬ 2026-03-31 4/200 2026-04-04 13:34 by 1753564080
[¿¼ÑÐ] Ò»Ö¾Ô¸ÖйúʯÓÍ´óѧ»¯Ñ§¹¤³Ì323·ÖÇóµ÷¼Á +4 »¯¹¤×¨Ë¶323·Ö 2026-04-03 6/300 2026-04-03 22:12 by dongzh2009
[¿¼ÑÐ] 266·Ö£¬Ò»Ö¾Ô¸µçÆø¹¤³Ì£¬±¾¿Æ²ÄÁÏ£¬Çó²ÄÁÏרҵµ÷¼Á +9 ÍÛºôºßºôºß 2026-04-02 9/450 2026-04-03 12:05 by 1753564080
[¿¼ÑÐ] ÉúÎïѧÇóµ÷¼Á +3 15064154688 2026-04-03 3/150 2026-04-03 10:28 by macy2011
[¿¼²©] É격ÇóÖú +3 Reee1Llll 2026-04-01 3/150 2026-04-02 22:29 by ÕâÊÇÒ»¸öÎÞÁĵÄê
[¿¼ÑÐ] 260Çóµ÷¼Á +6 ÖìÜÆÁÕ 2026-04-02 6/300 2026-04-02 20:27 by 6781022
[¿¼ÑÐ] ²ÄÁϹ¤³Ì322·Ö +8 ¹þ¹þ¹þºðºðºð¹þ 2026-04-01 8/400 2026-04-02 11:53 by 3041
[¿¼ÑÐ] 372Çóµ÷¼Á +3 jjÓ¿77 2026-04-02 3/150 2026-04-02 09:57 by olim
[¿¼²©] 26ÄêÉ격 +3 staryer 2026-03-30 4/200 2026-04-01 23:21 by ai4pharm
[¿¼ÑÐ] ²ÄÁÏרҵµ÷¼Á +5 À²À²À²¿Þ 2026-03-31 6/300 2026-04-01 16:48 by JourneyLucky
[¿¼ÑÐ] 339Çóµ÷¼Á +5 zjjkt 2026-03-31 5/250 2026-04-01 09:18 by JourneyLucky
[¿¼ÑÐ] Ò»Ö¾Ô¸±±¾©¿Æ¼¼´óѧ085601²ÄÁϹ¤³ÌÓ¢Ò»Êý¶þ³õÊÔ×Ü·Ö335Çóµ÷¼Á +5 Ë«ÂíβƦÀϰå2 2026-03-31 5/250 2026-04-01 09:04 by oooqiao
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û