±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 2921  |  »Ø¸´: 18
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

sxjsn1

½ð³æ (СÓÐÃûÆø)


[½»Á÷] ¡¾ÇóÖú¡¿vaspÔËÐгö´í ´ó¼Ò°ïæ¿´¿´

Error reading item 'MAGMOM' from file INCAR.
Error code was IERR=0 ... . Found N=    8 data.
ÕâÊÇÎÒµÄINCARÎļþ
SYSTEM =  optimization of Ti
     LPLANE=.TRUE.
     NPAR= 4

  Elecronic minimisation
     ISTART = 0
     LREAL = .FALSE.
     PREC    = Medium   
     EDIFF   = 1e-4      
     EDIFFG  = -0.02               
     NELMIN  = 3         
     ISIF = 5
     LSORBIT=.TRUE.
     ISMEAR = 1
     SIGMA = 0.2      
     GGA = PE
     ISPIN = 2
     MAGMOM=8*2
     NBANDS = 120
     ICHARG = 2
     LORBIT = 11
     NEDOS = 501
     EMIN = -20
     EMAX = 20
»¹ÓÐÎÒµÄPOSCARÎļþ
Ti
1
15.00 0.00 0.00
0.00 15.00 0.00
0.00 0.00 16.10
8
c
0.00 0.00 0.00   
0.00 0.00 2.30
0.00 0.00 4.60
0.00 0.00 6.90
0.00 0.00 9.20
0.00 0.00 11.50
0.00 0.00 13.80
0.00 0.00 16.10
´ó¼Ò°ïæ¿´¿´ÎÒÄĶù´íÁ˰¢
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

» ÇÀ½ð±ÒÀ²£¡»ØÌû¾Í¿ÉÒԵõ½:

²é¿´È«²¿É¢½ðÌù

ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¡ï
sunyang1988(½ð±Ò+1):лл½»Á÷ 2010-12-10 16:39:35
sxjsn1(½ð±Ò+1): 2010-12-10 16:51:56
ÔÚ¡°=¡±ºó¼Ó¿Õ¸ñ ÄãÔÙÊÔÊÔ  MAGMOM=  8*2
»òÕßÄãÓÃvi ±à¼­Ò»ÏÂINCAR ¿ÉÄÜÀïÃæµÄijЩ¸ñʽ£¨ÖÐÓ¢ÎÄ»òÕßÊÇÀïÃæµÄ¿Õ¸ñ´úÂ룩²»¶Ô

[ Last edited by ºØÒÇ on 2010-12-10 at 23:30 ]
10Â¥2010-12-10 16:38:45
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 19 ¸ö»Ø´ð
¡ï
zzy870720z(½ð±Ò+1):лл»Ø¸´ 2010-12-10 09:08:13
sxjsn1(½ð±Ò+1): 2010-12-10 11:15:21
´Å¾ØÈ¡2.5»ò3.0ÊÔÊÔ£¿
¼ì²éÒ»ÏÂÊäÈë¸ñʽ£¨ÖØÐÂÇÃÈ룩

[ Last edited by fzx2008 on 2010-12-10 at 11:16 ]
2Â¥2010-12-10 08:56:50
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

songdewang

½ð³æ (СÓÐÃûÆø)


¡ï ¡ï
zzy870720z(½ð±Ò+1):лл½»Á÷ 2010-12-10 09:13:53
gzqdyouxia(½ð±Ò+1):ллÌáʾ 2010-12-10 09:14:19
MAGMOMÉèÖõIJ»¶Ô°É£¬²Î¿¼Ò»ÏÂvaspÊÖ²á
3Â¥2010-12-10 09:13:24
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

fanchen021

Ìú¸Ëľ³æ (ÕýʽдÊÖ)


sxjsn1(½ð±Ò+1): 2010-12-10 11:15:31
¿´ÉèÖúÃÏñûʲô´í¡£¡£
ÊÔÊÔÔÚLinuxÏÂн¨Ò»¸öINCAR£¬°ÑÉÏÃæµÄÄÚÈݸ´ÖƽøÈ¥
4Â¥2010-12-10 09:30:46
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 283·ÖÇóµ÷¼Á +10 ÊÔÊÔ¿´ß 2026-04-04 10/500 2026-04-06 23:08 by chenzhimin
[¿¼ÑÐ] 285Çóµ÷¼Á +12 ŶßϺôo 2026-04-04 12/600 2026-04-06 23:04 by chenzhimin
[¿¼ÑÐ] ²ÄÁÏÇóµ÷¼Á +15 Ò»ÑùYWY 2026-04-05 15/750 2026-04-06 22:42 by chenzhimin
[¿¼ÑÐ] ÉúÎïѧµ÷¼Á ¿Éµ÷¼Áµ½ÉúÎïÓëÒ½Ò© +3 ÀîÕþÓ¨ 2026-04-06 3/150 2026-04-06 19:02 by macy2011
[¿¼ÑÐ] Çóµ÷¼Á£¡ÉúÎïÓëҽҩר˶ +5 Äæ×ªÂ½ÏÈÉú 2026-04-01 6/300 2026-04-06 12:49 by lys0704
[¿¼ÑÐ] Çóµ÷¼Á£¬Ò»Ö¾Ô¸ÏÃÃÅ´óѧ£¬ÉúÎïÓëÒ½Ò©£¬×Ü·Ö272£¬±¾¿Æ211 +4 Electron1cc 2026-04-01 5/250 2026-04-06 10:45 by barlinike
[¿¼ÑÐ] Çóµ÷¼Á +11 ÐܶþÏëÉϰ¶ 2026-04-04 11/550 2026-04-05 22:21 by ×íÎÌwl
[¿¼ÑÐ] ²ÄÁϹ¤³Ì085601Êý¶þÓ¢Ò»335Çóµ÷¼Á +6 Ë«ÂíβƦÀϰå2 2026-03-31 6/300 2026-04-04 22:29 by hemengdong
[¿¼ÑÐ] ²ÄÁϵ÷¼Á +18 Ò»ÑùYWY 2026-04-02 19/950 2026-04-04 22:14 by hemengdong
[¿¼ÑÐ] ²ÄÁÏ383Çóµ÷¼Á +5 ¹ùÑôÑôÑô³É 2026-04-04 5/250 2026-04-04 19:06 by dongzh2009
[¿¼ÑÐ] µ÷¼Á0855-288 +5 xÐܶþa 2026-04-03 5/250 2026-04-04 00:19 by Öí»á·É
[¿¼ÑÐ] ÉúÎïѧ308·ÖÇóµ÷¼Á£¨Ò»Ö¾Ô¸»ª¶«Ê¦´ó£© +7 ÏàÐűػá¹ââÍòÕ 2026-04-02 7/350 2026-04-03 16:48 by rzh123456
[¿¼ÑÐ] Çóµ÷¼Á +9 akdhjs 2026-03-31 11/550 2026-04-03 13:32 by akdhjs
[¿¼ÑÐ] ³õÊԳɼ¨337ÕÒµ÷¼Á +3 ??? ?. ? 2026-04-03 3/150 2026-04-03 11:43 by ÍÁľ˶ʿÕÐÉú
[¿¼ÑÐ] 071000ÉúÎïѧµ÷¼Á +8 ÖªÕÑÂû 2026-04-02 8/400 2026-04-03 10:36 by macy2011
[¿¼ÑÐ] 330Çóµ÷¼Á +3 °×ÉñÎØºôºô 2026-04-02 3/150 2026-04-03 10:15 by À¶ÔÆË¼Óê
[¿¼ÑÐ] ÉúÎïѧ308·ÖÇóµ÷¼Á£¨Ò»Ö¾Ô¸»ª¶«Ê¦´ó£© +6 ÏàÐűػá¹ââÍòÕ 2026-03-31 7/350 2026-04-02 23:16 by JourneyLucky
[¿¼ÑÐ] 302Çóµ÷¼ÁÒ»Ö¾Ô¸±±º½070300£¬±¾¿ÆÖ£´ó»¯Ñ§ +8 Ê¥ÈÕ¶úÂüÌõ 2026-04-01 11/550 2026-04-02 07:40 by chemdavid
[¿¼ÑÐ] 304Çóµ÷¼Á +12 ËØÄê¼ÀÓï 2026-03-31 15/750 2026-04-01 22:41 by peike
[¿¼ÑÐ] ¸´ÊÔµ÷¼Á +7 Ë«ÂíβƦÀϰå2 2026-03-31 7/350 2026-03-31 19:49 by Dyhoer
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û