±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 8020  |  »Ø¸´: 54
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

¹û¹ûÌÕÌÕ

ľ³æ (ÕýʽдÊÖ)

[½»Á÷] £Ã£Á£Ó£Ô£Å£Ð¼¸ºÎÓÅ»¯³ö´í£¬ÄÜÁ¿Õðµ´²»ÊÕÁ²£¬¸ÃÈçºÎµ÷Õû²ÎÊý

¼¸ºÎÓÅ»¯Ê±³ö´í
max. SCF cycles performed but system has not reached the groundstate.ÕâÎÊÌâ¸ÃÔõô½â¾öÄØ£¬SCF´Ó100Öð²½Ôö¼Óµ½1000ÒÀÈ»²»ÊÕÁ²Ó¦¸Ã²»ÊÇmax. SCF cycles²»¹»´óµÄÎÊÌâÁË¡£Õ¾ÄÚËÑË÷ÁËÒ»ÏÂ֮ǰµÄÌû×Ó£¬Ö÷Òª¸ü¸Äcutoff energy¡¢SCF  tolerance¡¢density mixing charge£¬½Ø¶ÏÄÜÁ¿µ½µ×ÊÇÒª¸ü¸ß»¹ÊǸüµÍÄØÕâ¸öʼÖÕûÓÐͳһ˵·¨£¬SCF  toleranceÖ±½Ó½µµÍÒ»¸öÊýÁ¿¼¶£¿

993  -4.88659231E+003                    9.87838970E-003    8203.41  <-- SCF
    994  -4.88144032E+003                   -1.28799885E-001    8212.53  <-- SCF
    995  -4.88463782E+003                    7.99374985E-002    8222.66  <-- SCF
    996  -4.88364728E+003                   -2.47633292E-002    8231.69  <-- SCF
    997  -4.88510994E+003                    3.65664048E-002    8240.88  <-- SCF
    998  -4.88365294E+003                   -3.64249744E-002    8249.72  <-- SCF
    999  -4.88347421E+003                   -4.46828391E-003    8259.77  <-- SCF
   1000  -4.88368355E+003                    5.23362694E-003    8268.38  <-- SCF
------------------------------------------------------------------------ <-- SCF
*Warning* max. SCF cycles performed but system has not reached the groundstate.
  
Current total energy =  -4883.683554614     eV
(energy not corrected for finite basis set)

  ********************************************************
  Warning: electronic minimisation did not converge during
           finite basis set correction.
  ********************************************************
Checkpoint file cannot be written.
Error calculate_finite_basis : Convergence failed when doing finite basis set correction.
Current trace stack:
calculate_finite_basis_corr
check_elec_ground_state
castep
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

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

ÎÞÔµÎÞÔ¹

Í­³æ (СÓÐÃûÆø)


¡ï ¡ï ¡ï ¡ï ¡ï ¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
¹û¹ûÌÕÌÕ: ½ð±Ò+5 2015-10-28 17:04:53
¿ÉÒÔµ÷½ÚÒ»ÏÂSCFµü´ú²½Êý£¬»¹ÓÐchargeÒ»°ãĬÈÏÊÇ0.5£¬¿ÉÒÔµ÷Сһµã  ÎÒºóÀ´¸Ä³ÉÁË0.3  ¾Í¿ÉÒÔÁË  ²»¹ý²»ÊÇÒ»¸öÌåϵ  ÂýÂýÊÔÊÔ°É
29Â¥2015-10-28 16:46:00
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 55 ¸ö»Ø´ð

¹û¹ûÌÕÌÕ

ľ³æ (ÕýʽдÊÖ)

ÐÂÊÖÇóÖ¸µ¼°¡
2Â¥2015-10-27 11:13:49
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

³õÖ®

ľ³æ (ÕýʽдÊÖ)

¡ï ¡ï ¡ï ¡ï ¡ï ¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
¹û¹ûÌÕÌÕ: ½ð±Ò+5 2015-10-27 13:47:33
Â¥Ö÷ÊÇ·ñ½øÐÐÁËÊÕÁ²ÐÔ²âÊÔ£¬Í¨¹ýÊÕÁ²ÐÔ²âÊÔÈ·¶¨Õâ¸öÌåϵµÄKµãÒÔ¼°½Ø¶ÏÄܵĴóС
ÄîÄî²»Íü£¬±ØÓлØÏì¡£
3Â¥2015-10-27 11:26:00
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

¹û¹ûÌÕÌÕ

ľ³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
3Â¥: Originally posted by ³õÖ® at 2015-10-27 11:26:00
Â¥Ö÷ÊÇ·ñ½øÐÐÁËÊÕÁ²ÐÔ²âÊÔ£¬Í¨¹ýÊÕÁ²ÐÔ²âÊÔÈ·¶¨Õâ¸öÌåϵµÄKµãÒÔ¼°½Ø¶ÏÄܵĴóС

ÄÇÊÇÑ¡Ôñenergy¼ÆË㣬ȷ¶¨KµãºÍ½Ø¶ÏÄÜÂð
5Â¥2015-10-27 13:47:25
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 07»¯Ñ§280·ÖÇóµ÷¼Á +10 722865 2026-03-23 10/500 2026-03-27 15:51 by Plutoqq
[¿¼ÑÐ] 274Çóµ÷¼Á +17 ¹Ë¾ÅóÏҪǫÐé 2026-03-24 23/1150 2026-03-27 15:16 by caszguilin
[¿¼ÑÐ] »¯Ñ§308·ÖÇóµ÷¼Á +8 ÄãºÃÃ÷ÌìÄãºÃ 2026-03-23 9/450 2026-03-27 14:01 by Ñî¹âÓÚÇàÔÆ
[¿¼ÑÐ] 317Çóµ÷¼Á +5 Ê®ÏÐwx 2026-03-24 5/250 2026-03-27 13:48 by ÑîÑîÑî×Ï
[¿¼ÑÐ] Ò»Ö¾Ô¸ÉÂʦ´óÉúÎïѧ071000£¬298·Ö£¬Çóµ÷¼Á +5 SYA£¡ 2026-03-23 5/250 2026-03-27 09:29 by ²»³Ôô~µÄ؈
[¿¼ÑÐ] 271Çóµ÷¼Á +6 ÉúÈçÏÄ»¨¡­ 2026-03-22 6/300 2026-03-26 16:48 by ÕÅ¿­Ê®°ËºÅ
[¿¼ÑÐ] 289Çóµ÷¼Á +17 ˶ÐǸ° 2026-03-23 17/850 2026-03-26 16:18 by ²»³Ôô~µÄ؈
[¿¼ÑÐ] »¯Ñ§µ÷¼ÁÒ»Ö¾Ô¸ÉϺ£½»Í¨´óѧ336·Ö-±¾¿ÆÉϺ£211 +4 СÓã°®Óлú 2026-03-25 4/200 2026-03-26 10:19 by aa331100
[¿¼ÑÐ] »úеѧ˶×Ü·Ö317Çóµ÷¼Á£¡£¡£¡£¡ +4 Acaciad 2026-03-25 4/200 2026-03-25 19:59 by hanserlol
[¿¼ÑÐ] 302Çóµ÷¼Á +4 ½õÒÂÎÀÌÙ½· 2026-03-25 4/200 2026-03-25 16:29 by ¹¦·ò·è¿ñ
[¿¼ÑÐ] 293Çóµ÷¼Á +7 ¼ÓÒ»Ò»¾Å 2026-03-24 7/350 2026-03-25 12:02 by userper
[¿¼ÑÐ] 289²ÄÁÏÓ뻯¹¤£¨085600£©BÇøÇóµ÷¼Á +4 ÕâôÃû×ÖÕ¦Ñù 2026-03-22 5/250 2026-03-25 08:20 by mx.yue
[¿¼ÑÐ] 300·Ö£¬²ÄÁÏ£¬Çóµ÷¼Á£¬Ó¢Ò»Êý¶þ +5 ³¬ÔÞµÄ 2026-03-24 5/250 2026-03-24 21:07 by ÐÇ¿ÕÐÇÔÂ
[¿¼ÑÐ] 0703»¯Ñ§µ÷¼Á£¬Çóµ¼Ê¦ÊÕ +7 ÌìÌìºÃÔËÀ´Éϰ¶° 2026-03-24 7/350 2026-03-24 20:26 by peike
[¿¼ÑÐ] 306Çó0703µ÷¼ÁÒ»Ö¾Ô¸»ªÖÐʦ·¶ +10 Ö½Óãly 2026-03-21 11/550 2026-03-24 17:22 by qingfeng258
[¿¼ÑÐ] ²ÄÁÏ¿¼Ñе÷¼ÁÉú +3 »ÆÁ»Ò»ÃÎǧÄê 2026-03-24 3/150 2026-03-24 17:00 by barlinike
[¿¼ÑÐ] 284Çóµ÷¼Á +3 yanzhixue111 2026-03-23 6/300 2026-03-23 22:58 by pswait
[¿¼ÑÐ] Ò»Ö¾Ô¸¶«»ª´óѧ»¯Ñ§070300£¬Çóµ÷¼Á +7 2117205181 2026-03-21 8/400 2026-03-22 22:55 by chixmc
[¿¼ÑÐ] 306Çóµ÷¼Á +5 À´ºÃÔËÀ´À´À´ 2026-03-22 5/250 2026-03-22 16:17 by BruceLiu320
[¿¼ÑÐ] ÉúÎïѧµ÷¼Á +5 Surekei 2026-03-21 5/250 2026-03-22 14:39 by tcx007
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û