Znn3bq.jpeg
²é¿´: 390  |  »Ø¸´: 4
µ±Ç°Ö÷ÌâÒѾ­´æµµ¡£

suncc311

½û³æ (ÖøÃûдÊÖ)

±¾ÌûÄÚÈݱ»ÆÁ±Î

» ²ÂÄãϲ»¶

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

zhangyunli

½ð³æ (ÕýʽдÊÖ)

kµãÊÇÒ»¸öºÜÖØÒªµÄ²ÎÊý£¡
2Â¥2008-07-28 09:45:36
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

xiaowenzhi16

Ìú¸Ëľ³æ (ÕýʽдÊÖ)

¡ï ¡ï
µÆËþÊØÍûÕß(½ð±Ò+2,VIP+0):лл֧³ÖСľ³æ
³É¹¦ÊÕÁ²ÖØÒª²ÎÊý±¾È˾­¹ýʵ¼ùºÍÎÊѯ´óÖÂÈçÏ£º
SIGMA
POTIM
KPOINTS
EDIFF
ÆäʵºÜ¶à²ÎÊý¶¼ÓÐÓ°Ï죬µ½µ×¸ÃÔõôȡֵƾ¾­Ñ飬¿´ÎÄÏ×£¬¿¿ÔËÆøÀ²¡£
3Â¥2008-07-28 10:10:16
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

suncc311

½û³æ (ÖøÃûдÊÖ)

±¾ÌûÄÚÈݱ»ÆÁ±Î

4Â¥2008-07-28 10:19:18
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

alick1102

Í­³æ (СÓÐÃûÆø)

¡ï ¡ï
µÆËþÊØÍûÕß(½ð±Ò+2,VIP+0):лл֧³ÖСľ³æ
ÒýÓûØÌû:
Originally posted by xiaowenzhi16 at 2008-7-28 10:10:
³É¹¦ÊÕÁ²ÖØÒª²ÎÊý±¾È˾­¹ýʵ¼ùºÍÎÊѯ´óÖÂÈçÏ£º
SIGMA
POTIM
KPOINTS
EDIFF
ÆäʵºÜ¶à²ÎÊý¶¼ÓÐÓ°Ï죬µ½µ×¸ÃÔõôȡֵƾ¾­Ñ飬¿´ÎÄÏ×£¬¿¿ÔËÆøÀ²¡£

Â¥Ö÷˵µÄÊÇÀë×Ó²½²»ÊÕÁ²°É£¬Èç¹ûÊÇÕâÑù£¬SIGMA, EDIFFµÄ×÷Óò»´óµÄ¡£
POTIM, KPOINTSµÄÖµ»áÓÐÓ°Ï죬POTIMµÄÖµÏ൱ÓÚÊÇÁ¦µÄscaling£¬ËùÒÔµ±ÄãµÄÌåϵÁ¦ºÜ´óµÄʱºòPOTIMֵȡСһµã£¬µ±ÌåϵÁ¦Ð¡µÄʱºòPOTIMÖµ´óµã»á¼Ó¿ìÊìÁ·µÄ¡£
PS IBRION=1(quasi-newton) ÊÇVASPÀï×îÓÐЧµÄoptimizer ÁË¡£CG²»Ì«ºÃÓÃ
µ½Á˲©Ê¿µÄʱºò²ÅÖªµÀ£¬¿ÆÑ§Ò²²»¹ýÊÇΪÁ˳Է¹µÄ¡£
5Â¥2008-09-10 01:05:54
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ suncc311 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] ¿¼Ñе÷¼Á-²ÄÁÏÀà-284 +23 Ïë»»ÊÖ»ú²»Ïë½âÊ 2026-04-08 23/1150 2026-04-09 10:37 by Öí»á·É
[¿¼ÑÐ] 291Çóµ÷¼Á +3 ¹ØÒä±±. 2026-04-09 4/200 2026-04-09 10:22 by wp06
[¿¼ÑÐ] һ־Ը³¶«´óѧ071000ÉúÎïѧѧ˶³õÊÔ·ÖÊý276Çóµ÷¼Á +3 Ľ¾øcc 2026-04-09 3/150 2026-04-09 09:57 by liuhuiying09
[¿¼ÑÐ] 285Çóµ÷¼Á +7 ¶ñ·¨´ó¶þµÄÆøÎ¶ß 2026-04-05 10/500 2026-04-08 14:34 by zhq0425
[¿¼ÑÐ] µç×ÓÐÅÏ¢346 +4 zuoshaodian 2026-04-08 4/200 2026-04-08 11:54 by zzucheup
[¿¼ÑÐ] µ÷¼Á +18 ²»·ê´º 2026-04-05 19/950 2026-04-07 22:04 by lijunpoly
[¿¼ÑÐ] ÉúÎïѧ363µ÷¼ÁÇóÖú +7 fanzhang6666 2026-04-06 9/450 2026-04-07 17:37 by lijunpoly
[¿¼ÑÐ] Ò»Ö¾Ô¸ÎäÀí³µÁ¾×¨Ë¶×Ü·Ö 281 Çóµ÷¼Á +4 Éϰ¶Ñо¿Éú. 2026-04-02 4/200 2026-04-07 09:52 by ¼ÓÓÍÏòδÀ´°¡
[¿¼ÑÐ] 277¹¤¿ÆÇóµ÷¼Á +10 1915668 2026-04-04 11/550 2026-04-06 23:53 by ÐÄæÂÒâ±±
[¿¼ÑÐ] 085600£¬320·ÖÇóµ÷¼Á +16 ´ó²öС×Ó 2026-04-04 17/850 2026-04-06 07:58 by MOF_Catal
[¿¼ÑÐ] Ò»Ö¾Ô¸¹þ¶û±õ¹¤Òµ´óѧ085600Ó¢Ò»Êý¶þ337·ÖÇóµ÷¼Á +12 lyz0427 2026-04-03 12/600 2026-04-06 06:37 by houyaoxu
[¿¼ÑÐ] 302·Ö 085601Çóµ÷¼ÁÍÆ¼ö +11 zyxÉϰ¶£¡ 2026-04-05 11/550 2026-04-05 22:13 by dongzh2009
[¿¼ÑÐ] 313Çóµ÷¼Á +5 º£ÈÕº£ÈÕ 2026-04-04 7/350 2026-04-05 13:58 by imissbao
[¿¼ÑÐ] ²ÄÁÏ»¯¹¤306·ÖÕÒºÏÊʵ÷¼Á +14 ²×º£ÇáÖÛe 2026-04-04 14/700 2026-04-05 09:53 by ÖìÔÆ»¢202
[¿¼ÑÐ] 294Çóµ÷¼Á +6 Grey_Ey 2026-04-02 9/450 2026-04-04 22:07 by hemengdong
[¿¼ÑÐ] 309Çóµ÷¼Á +6 ÁõÁõÁõ1231 2026-04-02 7/350 2026-04-04 13:41 by liucky
[¿¼ÑÐ] ²ÄÁÏרҵ383Çóµ÷¼Á +8 ¹ùÑôÑôÑô³É 2026-04-03 8/400 2026-04-04 10:29 by Rednal.
[¿¼ÑÐ] Ò»Ö¾Ô¸ÖØÇì´óѧ085404£¬×Ü·Ö314·Ö£¬Çóµ÷¼Á +4 zf83hn 2026-04-03 4/200 2026-04-03 21:25 by à£à£à£0119
[¿¼ÑÐ] 081200-11408-276ѧ˶Çóµ÷¼Á +6 ´Þwj 2026-04-02 6/300 2026-04-03 10:19 by À¶ÔÆË¼Óê
[¿¼ÑÐ] ÍÁľ304Çóµ÷¼Á +4 ÍÃͻͻͻ£¬ 2026-04-02 5/250 2026-04-02 21:16 by ÍÃͻͻͻ£¬
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û