Znn3bq.jpeg
²é¿´: 353  |  »Ø¸´: 3
µ±Ç°Ö÷ÌâÒѾ­´æµµ¡£
¡¾Óн±½»Á÷¡¿»ý¼«»Ø¸´±¾Ìû×Ó£¬²ÎÓë½»Á÷£¬¾ÍÓлú»á·ÖµÃ×÷Õß njuxyh µÄ 5 ¸ö½ð±Ò
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

njuxyh

ľ³æ (ÖøÃûдÊÖ)

[½»Á÷] [ÇóÖú]total forcedifferent after relax and in self-consistent dos

ÏëÇë½ÌÒ»¸öÎÊÌ⣺ÈçÄܰïÖú£¬Íò·Ö¸Ðл
ÏÈÓÅ»¯ºÃµÄ½á¹¹£¬ÔÙ½øÐÐ×ÔÇ¢¼ÆË㣬·¢ÏÖÔÚÁ½ÕßµÄoutcar Àtotal force ²»Ò»Ñù£¬ÈçÏ£º
ÓÅ»¯ºÃºóµÄoutcarÀï×îºó¼¸¸öÔ­×ÓµÄÁ¦ÔÚÎÒµÄÊÕÁ²·¶Î§ÄÚ£¬<-0.02 ev/A
2.91086      2.00062      3.90438      -0.002170      0.000248     -0.011574
1.81462      2.13894      3.37158       0.006620      0.001982      0.010868
4.00318      1.82626      3.37388       -0.013245     0.002332      0.006168
-----------------------------------------------------------------------------------
×ó±ßÊÇÔ­×Ó×ø±êxyz,ÓÒ±ßÊDzÐÓàÁ¦
¿ÉÊÇÔÚ×ÔÇ¢ºóµÄoutcar Àï
2.91086      2.00062      3.90438     -0.001445     -0.000659     -0.039421
1.81462      2.13894      3.37158         0.028612    -0.002225     0.026305
  4.00318      1.82626      3.37388        -0.033351     0.003144    0.023170
ͬÑùµÄÔ­×Ó£¬Á¦È´²îµÄ±È½Ï´ó£¬³¬¹ýÊÕÁ²·¶Î§ÁË£¬ÔÚ×ÔÇ¢¹ý³ÌÖУ¬ÎÒ
ISMEAR=1
SIGMA=0.2
ENCUT ºÍediffÒ²Ö»ÊDZÈÓÅ»¯Ê±¾«¶ÈÌá¸ßÁËÒ»µã£¬
²»ÖªÊÇʲôԭÒò
ÁíÍâÎÒµÄϵͳÊǶþάµÄ½ðÊô¡£

[ Last edited by njuxyh on 2008-7-17 at 21:44 ]
»Ø¸´´ËÂ¥
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

xiaowenzhi16

Ìú¸Ëľ³æ (ÕýʽдÊÖ)

È¥¿´¿´ISIF ºÍ EDIFF  .EDIFFG µÄ¿ØÖÆ×÷ÓþÍÖªµÀ±¾Ó¦¸ÃÈç´ËÁ˰ɣ¿£¡
4Â¥2008-07-26 15:36:38
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 4 ¸ö»Ø´ð

jghe

½ð³æ (ÖøÃûдÊÖ)

¡ï
suntao1982(½ð±Ò+1,VIP+0):лл½»Á÷!
Õâ¸öºÜÕý³££¬ÎÒ¾­³£Åöµ½£¬ÎÒ¾õµÃ¾Í¿´ÓÅ»¯µÄÁ¦¾ÍÐÐÁË£¬×ÔÇ¢µÄ¾Í²»¹ÜÁË
2Â¥2008-07-16 20:09:43
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

wuxinxing1

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)

ͬÒâÕâλµÄ¿´·¨¡£ÎÒÒ²¾­³£Óöµ½ÕâÖÖÇé¿ö£»ºÜÕý³£¡£
ÒýÓûØÌû:
Originally posted by njuxyh at 2008-7-16 16:01:
ÏëÇë½ÌÒ»¸öÎÊÌ⣺ÈçÄܰïÖú£¬Íò·Ö¸Ðл
ÏÈÓÅ»¯ºÃµÄ½á¹¹£¬ÔÙ½øÐÐ×ÔÇ¢¼ÆË㣬·¢ÏÖÔÚÁ½ÕßµÄoutcar Àtotal force ²»Ò»Ñù£¬ÈçÏ£º
ÓÅ»¯ºÃºóµÄoutcarÀï×îºó¼¸¸öÔ­×ÓµÄÁ¦ÔÚÎÒµÄÊÕÁ²·¶Î§ÄÚ£¬<-0.02 ev/A
2.91086   ...

3Â¥2008-07-17 02:17:25
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 0860004 Çóµ÷¼Á 309·Ö +7 Yin DY 2026-04-08 7/350 2026-04-09 14:06 by ditto77778
[¿¼ÑÐ] 085404£¬334·Ö£¬Çóµ÷¼Á +5 sunjie8888 2026-04-08 8/400 2026-04-09 07:26 by sunjie8888
[¿¼ÑÐ] µ÷¼Á +4 osbbx 2026-04-02 4/200 2026-04-08 22:52 by may_ÐÂÓî
[¿¼ÑÐ] Ò»Ö¾Ô¸211£¬»¯Ñ§310·Ö£¬±¾¿ÆÖصãË«·Ç£¬Çóµ÷¼Á +13 ŬÁ¦·Ü¶·112 2026-04-08 13/650 2026-04-08 21:17 by ѧԱtURuqU
[¿¼ÑÐ] 301Çóµ÷¼Á +10 ϸ°ûÏà¹Øµ°°× 2026-04-03 10/500 2026-04-08 10:36 by tjzhao
[¿¼ÑÐ] ÐŹ¤Ëù11408 340·Ö ±¾¿ÆÎ÷°²½»´ó×Ô¶¯»¯ +3 moontrek 2026-04-06 3/150 2026-04-07 09:56 by chongya
[¿¼ÑÐ] Èí¹¤Ñ§Ë¶299Çóµ÷¼Á +6 useryy 2026-04-07 6/300 2026-04-07 09:50 by vgtyfty
[¿¼ÑÐ] 327¿¼Ñе÷¼ÁÍÆ¼ö +6 ÎØÎØÎØÎØÄØ 2026-04-06 6/300 2026-04-06 21:39 by à£à£à£0119
[¿¼ÑÐ] ÉúÎïѧѧ˶Çóµ÷¼Á£º351·ÖÒ»Ö¾Ô¸ÄϾ©Ê¦·¶´óѧÉúÎïѧרҵ +6 ¡­¡«¡¢Íõ¡­¡« 2026-04-06 7/350 2026-04-06 18:54 by macy2011
[¿¼ÑÐ] 285Çóµ÷¼Á +5 mapmath 2026-04-06 6/300 2026-04-06 17:18 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 0855Çóµ÷¼Á²ÄÁÏ +11 ºìÌÒׯׯ 2026-04-04 12/600 2026-04-06 10:26 by À¶ÔÆË¼Óê
[¿¼ÑÐ] Ò»Ö¾Ô¸ ½­ÄÏ´óѧ 085602 »¯¹¤×¨Ë¶ 338·ÖÇóµ÷¼Á +15 ·³ÕСç÷ 2026-04-05 15/750 2026-04-06 09:27 by cql1109
[¿¼ÑÐ] 085600£¬320·ÖÇóµ÷¼Á +16 ´ó²öС×Ó 2026-04-04 17/850 2026-04-06 07:58 by MOF_Catal
[¿¼ÑÐ] 0703Çóµ÷¼Á383·Ö +9 W55j 2026-04-03 9/450 2026-04-06 06:50 by houyaoxu
[¿¼ÑÐ] ²ÄÁϵ÷¼Á +7 dxyµ÷¼Á 2026-04-04 7/350 2026-04-05 09:15 by İÇï26
[¿¼ÑÐ] 316Çóµ÷¼Á +9 Ä«³½_Orion926 2026-04-04 9/450 2026-04-04 21:35 by lbsjt
[¿¼ÑÐ] 278Çóµ÷¼Á +3 ÒÀ¾É£¡ 2026-04-02 4/200 2026-04-04 20:27 by À¶ÔÆË¼Óê
[¿¼ÑÐ] Çóµ÷¼Á +3 ũҵ¹¤³ÌÓëÐÅÏ¢¼ 2026-04-04 3/150 2026-04-04 12:19 by Éá¶øºóµÃ
[¿¼ÑÐ] ²ÄÁÏ¿ÆÑ§Ó빤³Ì¿¼ÑÐ +10 Õü¾ÈÆ¤ÌØÍÐÏÈÉú 2026-04-02 10/500 2026-04-03 23:57 by userper
[¿¼ÑÐ] Ò»Ö¾Ô¸ÉÂÎ÷ʦ·¶´óѧÉúÎïѧ317·Ö +5 1563ÈÕ¡£ 2026-04-02 5/250 2026-04-03 06:58 by ilovexiaobin
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û