²é¿´: 1547  |  »Ø¸´: 9
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

sxjsn1

½ð³æ (СÓÐÃûÆø)


[½»Á÷] ¡¾ÇóÖú¡¿×ÔÐý¼«»¯³ö´í

ÎÒÔÚINCARÎļþÀïÉèÖà ISPIN=2
½á¹ûÔÚoutcarÀïÃæ¿´¼û startparameters ÀïÃæ ISPIN=1  ÕâÊÇʲôԭÒò°¡£¿ ºÃ¹îÒì°¡
ÎÒÉèÖÃMAGMOM»¹ÓÐSAXISÁ˰¡
»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

sxjsn1

½ð³æ (СÓÐÃûÆø)


ûÓлØÓ¦°¢  ÊDz»ÊÇij¸ö²ÎÊý¸úISPIN£½2ÓгåÍ»°¢ ÎÒ°ÑÎÒµÄINCARºÍPOSCARÌù³öÀ´
ÕâÊÇINCARÎļþ  
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 = 2
     ISPIN  = 2
     LSORBIT=.TRUE.
     SAXIS=0 0 1
     MAGMOM = 0 0 2  0 0 2  0 0 2  0 0 2  0 0 2  0 0 2  0 0 2  0 0 2
     ISMEAR = 1
     SIGMA = 0.2      
     GGA = PE
     LMAXMIX=4
     
     NBANDS = 120
     ICHARG = 2
     LORBIT = 11
     NEDOS = 501
     EMIN = -20
     EMAX = 20
ÕâÊÇPOSCARÎļþ
Ti
1
15.00 0.00 0.00
0.00 15.00 0.00
0.00 0.00 18.40
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
3Â¥2011-01-05 09:35:37
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 10 ¸ö»Ø´ð

sxjsn1

½ð³æ (СÓÐÃûÆø)


Ã²ËÆÃ»È˳öÏÖ¹ýͬÑùµÄÎÊÌâ°¡
2Â¥2011-01-04 15:44:17
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¡ï
ellsaking(½ð±Ò+1):лл»ØÌû½»Á÷~ 2011-01-05 10:18:09
LSORBIT=.TRUE.

ʲôʱºò¿¼ÂÇÐý¹ìñîºÏÊDZØÐëµÄ£¿
4Â¥2011-01-05 10:14:46
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zhang668

ľ³æ (ÕýʽдÊÖ)


¡ï
ellsaking(½ð±Ò+1):лл½»Á÷ 2011-01-05 13:27:47
ÎÒ˵ÄãÔõôÉèÖÃSAXIS£¬Ô­À´ÊǼÆËãµÄ×ÔÐý¹ìµÀñîºÏ£¬Õâ¸öÊÇһֱĬÈÏISPIN=1µÄ¡£

[ Last edited by zhang668 on 2011-1-5 at 10:24 ]
5Â¥2011-01-05 10:20:51
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤304ÇóBÇøµ÷¼Á +6 Çñgl 2026-03-11 7/350 2026-03-17 01:27 by ѧԱFnSWZj
[¿¼ÑÐ] 326Çóµ÷¼Á +4 ŵ±´¶û»¯Ñ§½±êéê 2026-03-15 7/350 2026-03-16 17:11 by ŵ±´¶û»¯Ñ§½±êéê
[¿¼ÑÐ] 311Çóµ÷¼Á +5 26ÑÐ0 2026-03-15 5/250 2026-03-16 16:21 by a²»Ò×
[˶²©¼ÒÔ°] ÉîÛÚ´óѧ˶ʿÕÐÉú£¨2026Ç´«¸ÐÆ÷·½Ïò£¬½ö¼ȡµÚÒ»Ö¾Ô¸£© +4 xujiaoszu 2026-03-11 8/400 2026-03-16 09:45 by xujiaoszu
[¿¼ÑÐ] 22408×Ü·Ö284Çóµ÷¼Á +3 InAspic 2026-03-13 3/150 2026-03-15 11:10 by zhq0425
[¿¼ÑÐ] Öпƴó²ÄÁÏר˶319Çóµ÷¼Á +3 ÃÏöβÄÁÏ 2026-03-13 3/150 2026-03-14 18:10 by houyaoxu
[¿¼ÑÐ] Çóµ÷¼Á£¬Ò»Ö¾Ô¸½­ÄÏ´óѧ»·¾³¹¤³Ì085701 +3 Djdjj12 2026-03-10 4/200 2026-03-14 00:31 by JourneyLucky
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤£¨0856£©304ÇóBÇøµ÷¼Á +6 Çñgl 2026-03-12 7/350 2026-03-13 23:24 by Çñgl
[¿¼ÑÐ] 337Ò»Ö¾Ô¸»ªÄÏÀí¹¤0805²ÄÁÏÇóµ÷¼Á +7 mysdl 2026-03-11 9/450 2026-03-13 22:43 by JourneyLucky
[¿¼ÑÐ] ËÄ´¨´óѧ085601²ÄÁϹ¤³Ìר˶ ³õÊÔ294Çóµ÷¼Á +4 ×£ÎÒÃǺÃÔÚ¶¬Ìì 2026-03-11 4/200 2026-03-13 21:39 by peike
[¿¼ÑÐ] 332Çóµ÷¼Á +3 Zz°æ 2026-03-13 3/150 2026-03-13 20:36 by 18595523086
[¿¼ÑÐ] 310Çóµ÷¼Á +3 ¡¾ÉÏÉÏÇ©¡¿ 2026-03-11 3/150 2026-03-13 16:16 by JourneyLucky
[¿¼ÑÐ] ¡¾0856¡¿»¯Ñ§¹¤³Ì£¨085602£©313 ·Ö£¬±¾¿ÆÑ§¿ÆÆÀ¹ÀAÀàԺУ»¯Ñ§¹¤³ÌÓ빤ÒÕ£¬³ÏÇóµ÷¼Á +7 СÁõ¿ì¿ìÉϰ¶ 2026-03-11 7/350 2026-03-13 16:06 by ruiyingmiao
[¿¼ÑÐ] Çóµ÷¼Á +3 ³ÌÓ꺼 2026-03-12 3/150 2026-03-13 15:06 by JourneyLucky
[¿¼ÑÐ] ÍÁľµÚÒ»Ö¾Ô¸276Çóµ÷¼Á£¬¿ÆÑкͼ¼ÄÜÊ®·Ö·á¸»£¬ÇóÐÂÐË·½ÏòµÄµ¼Ê¦ÊÕÁô +3 ÍÁľСÌì²Å 2026-03-12 3/150 2026-03-13 15:01 by JourneyLucky
[¿¼ÑÐ] ²ÄÁÏ301·ÖÇóµ÷¼Á +5 Liyouyumairs 2026-03-12 5/250 2026-03-13 14:42 by JourneyLucky
[¿¼ÑÐ] 321Çóµ÷¼Á£¨Ê³Æ·/ר˶£© +3 xc321 2026-03-12 6/300 2026-03-13 08:45 by xc321
[¿¼ÑÐ] µ÷¼Á +5 ºÇßíŶ»í 2026-03-10 5/250 2026-03-10 22:00 by 28375m
[¿¼ÑÐ] ÊÕµ÷¼Á +7 µ÷¼ÁµÄ¿¼ÑÐѧÉú 2026-03-10 7/350 2026-03-10 17:57 by Âó²èÌÀÔ²
[¿¼ÑÐ] 085602»¯¹¤Çóµ÷¼Á +7 ¶­boxing 2026-03-10 7/350 2026-03-10 17:07 by BruceLiu320
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û