²é¿´: 3239  |  »Ø¸´: 23
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

liang7035

½ð³æ (ÕýʽдÊÖ)

[½»Á÷] ¡¾ÇóÖú¡¿Äø110±íÃæÓÅ»¯Ê§°ÜµÄÔ­ÒòÔÚÄÇ£¿ ÒÑÓÐ13È˲ÎÓë

ÎÒÓÅ»¯ni110 ±íÃæ£¬ÓÅ»¯3Ì죬½á¹ûʧ°Ü£¬Çë¸ßÊÖ¸ø·ÖÎöÒ»ÏÂÔ­Òò£¡Ð»Ð»¡£¡£



¾§°ûÇиî110±íÃæ£¬depth£º2.5 ½¨ÁË5²ã£¬Õæ¿Õ²ãºñ¶È11°££¬È»ºóÓÅ»¯¼ÆËã
*Warning* max. SCF cycles performed but system has not reached the groundstate.
  
Current total energy, E     =  -27108.96036451     eV
Current free energy (E-TS)  =  -27109.09020830     eV
(energies not corrected for finite basis set)

NB est. 0K energy (E-0.5TS) =  -27109.02528641     eV

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

Writing model to 3D_Atomistic__1_1_0_.check                                                                                                                                                                                                                                      
Error in geom_get_forces - electronic_minimisation of current_cell failed
[0] MPI Abort by user Aborting program !
[0] Aborting program!

[ Last edited by liang7035 on 2010-4-17 at 14:37 ]
»Ø¸´´ËÂ¥

» ÊÕ¼±¾ÌûµÄÌÔÌûר¼­ÍƼö

µÚÒ»Ô­Àí×ÊÁÏ»ã±à ÎÒµÄ÷Ò÷Ñ ms¼ÆËãÄ£Ðͼ°Æä·½·¨

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

Ò»¸öÒ»ÐÄÏòÉϵÄÈËÕû¸öÊÀ½ç¶¼»á¸øËûÈ÷£¡
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

acridine

ľ³æ (ÕýʽдÊÖ)

¡ï ¡ï ¡ï
liang7035(½ð±Ò+5):лл²ÎÓë
xiaohunhun(½ð±Ò+2):ÇëÄú½âÊÍ×ÐϸһµãºÃô£¿ËµÃ÷Ò»ÏÂÔ­Òò£¬Ð»Ð» 2010-04-17 19:19
±íÃæ£¬slabÄ£ÐÍ£¬»¹ÒªÓÅ»¯¾§¸ñ£¬ÕâÊǼþÖµµÃÉÌȶµÄÊÂÇé
3Â¥2010-04-15 17:44:58
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 24 ¸ö»Ø´ð

04nylxb

ľ³æ (ÕýʽдÊÖ)

¡ï ¡ï
liang7035(½ð±Ò+5):лл²ÎÓë
gavinliu7390(½ð±Ò+1):лл½»Á÷£¡ 2010-04-15 20:50
°ÑÄã¹¹½¨µÄNi£¨110£©Ä£ÐÍ·ÅÉÏÀ´£¬¼¸²ã¡¢supercell¶àÉÙ¡¢Êø¸¿¡­¡­
±ãÓÚ´ó¼Ò²Î¿¼
¼¯Öо«Á¦·¢ÎÄÕÂ
2Â¥2010-04-15 17:29:49
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

souledge

ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)

¡ï ¡ï
liang7035(½ð±Ò+5):лл²ÎÓë
gavinliu7390(½ð±Ò+1):лл½»Á÷£¡ 2010-04-15 20:51
ÕâÊÇÔ­Òò£º
electronic minimisation did not converge when finding ground state.
ѰÕÒ»ù̬ʱ£¬µç×Ó¼õС²»ÊÕÁ²¡£
¹À¼ÆÊÇÄ£Ðͽ¨µÄÓеãÎÊÌâ~ÄܰÑÄ£Ðͽ¨Á¢¹ý³ÌÏêϸ˵˵ô£¿
˼ÏëÖØÓÚ¼¼ÇÉ£¬ÄÚº­ÖØÓÚ±íÏó
4Â¥2010-04-15 18:37:29
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

liang7035

½ð³æ (ÕýʽдÊÖ)

½¨Ä£¹ý³Ì

ÒýÓûØÌû:
Originally posted by souledge at 2010-04-15 18:37:29:
ÕâÊÇÔ­Òò£º
electronic minimisation did not converge when finding ground state.
ѰÕÒ»ù̬ʱ£¬µç×Ó¼õС²»ÊÕÁ²¡£
¹À¼ÆÊÇÄ£Ðͽ¨µÄÓеãÎÊÌâ~ÄܰÑÄ£Ðͽ¨Á¢¹ý³ÌÏêϸ˵˵ô£¿

ллÄãµÄ»Ø¸´£¬ÎÒÏȵ¼ÈëÄøµÄ¾§°û¶ÔÆäÓÅ»¯£¬ÓÅ»¯³É¹¦ÒÔºó£¬ÔÙÄÃÓÅ»¯µÄ¾§°ûÇиî110±íÃæ£¬depth£º2.5 ½¨ÁË5²ã£¬Õæ¿Õ²ãºñ¶È11°££¬È»ºóÓÅ»¯¼ÆËã¡£
Ò»¸öÒ»ÐÄÏòÉϵÄÈËÕû¸öÊÀ½ç¶¼»á¸øËûÈ÷£¡
5Â¥2010-04-15 19:00:04
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] ÄÜÔ´²ÄÁÏ»¯Ñ§¿ÎÌâ×éÕÐÊÕ˶ʿÑо¿Éú8-10Ãû +4 ÍÑÓ±¶ø³ö 2026-03-16 8/400 2026-03-18 12:05 by Éϰ¶Éϰ¶¡­¡­..
[¿¼ÑÐ] 303Çóµ÷¼Á +4 î£08 2026-03-17 6/300 2026-03-18 11:01 by Iveryant
[¿¼ÑÐ] ²ÄÁÏ£¬·ÄÖ¯£¬ÉúÎ0856¡¢0710£©£¬»¯Ñ§ÕÐÉúÀ² +3 Eember. 2026-03-17 9/450 2026-03-18 10:28 by Eember.
[¿¼ÑÐ] 0703»¯Ñ§336·ÖÇóµ÷¼Á +6 zbzihdhd 2026-03-15 7/350 2026-03-18 09:53 by zhukairuo
[¿¼ÑÐ] 334Çóµ÷¼Á +3 Ö¾´æ¸ßÔ¶ÒâÔÚ»úÐ 2026-03-16 3/150 2026-03-18 08:34 by lm4875102
[¿¼ÑÐ] ¿¼ÑÐÇóµ÷¼Á +3 éÙËÌ. 2026-03-17 4/200 2026-03-17 21:43 by ÓÐÖ»ÀêÅ«
[¿¼ÑÐ] 085601²ÄÁϹ¤³Ìר˶Çóµ÷¼Á +5 Ľº®mio 2026-03-16 5/250 2026-03-17 21:31 by hmn_wj
[¿¼ÑÐ] ¿¼Ñе÷¼Á +3 ä¿ya_~ 2026-03-17 5/250 2026-03-17 09:25 by Winj1e
[¿¼ÑÐ] 283Çóµ÷¼Á +3 Ìý·ç¾ÍÊÇÓꣻ 2026-03-16 3/150 2026-03-17 07:41 by ÈÈÇéɳĮ
[¿¼ÑÐ] 070303Ò»Ö¾Ô¸Î÷±±´óѧѧ˶310ÕÒµ÷¼Á +5 dÈçÔ¸Éϰ¶ 2026-03-12 8/400 2026-03-16 15:19 by peike
[¿¼ÑÐ] 0703 ÎïÀí»¯Ñ§µ÷¼Á +3 ÎÒ¿ÉÒÔÉϰ¶µÄ¶Ô 2026-03-13 5/250 2026-03-16 10:50 by ÎÒ¿ÉÒÔÉϰ¶µÄ¶ÔÂ
[¿¼ÑÐ] 326Çóµ÷¼Á +3 mlpqaz03 2026-03-15 3/150 2026-03-16 07:33 by Iveryant
[¿¼ÑÐ] 288Çóµ÷¼Á +4 Ææµã0314 2026-03-14 4/200 2026-03-14 23:04 by JourneyLucky
[¿¼ÑÐ] Öпƴó²ÄÁÏר˶319Çóµ÷¼Á +3 ÃÏöβÄÁÏ 2026-03-13 3/150 2026-03-14 18:10 by houyaoxu
[»ù½ðÉêÇë] ÏÖÔÚÈçºÎ»Ø±ÜÈ¥ÄêµÄijһ¸öר¼Ò£¬²»ÖªµÀÃû×Ö +3 zk200107 2026-03-12 6/300 2026-03-14 17:13 by zk200107
[¿¼ÑÐ] Ò»Ö¾Ô¸¹þ¹¤´ó²ÄÁÏ324·ÖÇóµ÷¼Á +5 ãÆÐñ¶« 2026-03-14 5/250 2026-03-14 14:53 by ľ¹Ï¸à
[¿¼ÑÐ] 0856²ÄÁÏÓ뻯¹¤301Çóµ÷¼Á +5 ÞÈÊø¹â 2026-03-13 5/250 2026-03-13 22:00 by ÐÇ¿ÕÐÇÔÂ
[¿¼ÑÐ] Ò»Ö¾Ô¸Î÷ÄϽ»´ó£¬²ÄÁÏר˶317Çóµ÷¼Á +5 lx8568 2026-03-11 5/250 2026-03-13 21:43 by peike
[¿¼ÑÐ] 310Çóµ÷¼Á +3 ¡¾ÉÏÉÏÇ©¡¿ 2026-03-11 3/150 2026-03-13 16:16 by JourneyLucky
[¿¼ÑÐ] »¯¹¤Ñ§Ë¶306Çóµ÷¼Á +9 42838695 2026-03-12 9/450 2026-03-13 10:16 by houyaoxu
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û