Znn3bq.jpeg
ÉÇÍ·´óѧº£Ñó¿ÆÑ§½ÓÊܵ÷¼Á
²é¿´: 2466  |  »Ø¸´: 12
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

xiaoluoj

½ð³æ (ÕýʽдÊÖ)

[ÇóÖú] ENCUT²âÊÔ

ÌåϵΪ280¸öÔ­×Ó£¬Ñ¡ÓÃPAW_PBEÊÆ¡£2ÖÖÔ­×ÓA,BµÄ ENMIN  £¬ENMAX·Ö±ðΪ
                    A                  B
                              184:245     300:400
   ÎªÁ˲âÊÔENCUT£¬Ö®Ç°ÎÒÊ×ÏÈÔÚENCUT=700ʱ²âÊÔÁËKPOINTS£¬INCARÈçÏÂ
SYSTERM
ISTART=0
#ICHARG=            
LWAVE=.False.   
PREC=high      
ALGO=Fast
LREAL=Auto
LELF=.TRUE.      
#LCHARG=.FALSE.   
################electronic relaxation############
NELM=80         
ENCUT=700      
EDIFF=1E-05      
#ISPIN=2
###################ion relaxtion################
#NSW=400         
#IBRION=1        
#ISIF=2           
#EDIFFG=-0.001     
ISMEAR=-5         
·Ö±ð²âÊÔÁË1x1x1£¬2x2x2£¬3x3x3£¬4x4x4µÄKµã£¬KPOINTS¸ñʽÈçÏ£º
Automatic
0
Gamma
x x x
0 0 0
    ÆäÄÜÁ¿·Ö±ðΪ-2290.2356   -2290.7178    -2290.7170  -2290.7176£¬ËùÒÔ²âÊÔENCUTʱÎÒ²ÉÓÃÁË2x2x2µÄKPOINTS¡£
  ·Ö±ð²âÊÔENCUT=400 500 600 700 800 900 1000£¬ÄÜÁ¿ÈçÏ£º
400 -2289.7561
500 -2290.1378
600 -2290.1329
700 -2290.7178
800 -2290.7593
900 -2290.8174
1000 -2290.8880
   ÎÒµÄÎÊÌâÊÇΪʲô¶¼´ïµ½1000ÁË£¬ÄÜÁ¿»¹Ã»ÓÐÊÕÁ²¡£ÄÄÀï³öÏÖÁËÎÊÌâÂð£¿
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

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

xiaoluoj

½ð³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
5Â¥: Originally posted by colinchen2 at 2013-01-09 16:00:43
....Â¥Ö÷ÕâµÃÅܶà¾Ã......

СµãµÄ¾§°û×ö¾ÍÐÐÁ˰ɡ£

24ºË£¬×ÔÇ¢¼ÆËã1,2¸öСʱ¸ã¶¨
    ÏÖÔÚÎÊÌâÊÇΪʲô²»ÊÕÁ²£¬1000Ó¦¸ÃÒѾ­Ì«´óÁË£¬ÎÄÏ×ÉÏÊÇ400£¬ÎÒÏëÓÃ500£¨ÕâҲͦ´óµÄ£©£¬µ«ÊÇ500ºÍºóÃæµÄÖµ²î¾àÓеã´ó¡£Èç¹ûÓÃ700µÄ»°£¬ÎÒ¿´ÁËÒ»ÏÂʱ¼ä´ó¸ÅÊÇǰÕßµÄ2±¶ÓеãºÄʱ¼ä
7Â¥2013-01-09 16:40:14
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 13 ¸ö»Ø´ð

emilyoyang

ľ³æ (ÕýʽдÊÖ)

ÄÄÓвÉÓÃsupercell²âÊÔencutµÄ°¡~~~û¼û¹ý
2Â¥2013-01-09 13:43:16
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

xiaoluoj

½ð³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
2Â¥: Originally posted by emilyoyang at 2013-01-09 13:43:16
ÄÄÓвÉÓÃsupercell²âÊÔencutµÄ°¡~~~û¼û¹ý

Ϊʲô²»ÄÜÓó¬°û£¿
3Â¥2013-01-09 14:54:23
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

emilyoyang

ľ³æ (ÕýʽдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
ÒýÓûØÌû:
3Â¥: Originally posted by xiaoluoj at 2013-01-09 14:54:23
Ϊʲô²»ÄÜÓó¬°û£¿...

¼ÆËãÁ¿Ì«´óÁ˰¡   Ò»°ã¶¼ÊÇÓÃСµÄ°û²âÊÔ È»ºóÀ©Õ¹µ½supercellÉϵÄ
4Â¥2013-01-09 15:54:10
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 279Çóµ÷¼Á +12 ÕÅ·¬ÇѲ»³´µ° 2026-04-11 12/600 2026-04-14 15:38 by zs92450
[¿¼ÑÐ] 327Çóµ÷¼Á +22 Xxjc1107. 2026-04-13 24/1200 2026-04-14 14:45 by zs92450
[¿¼ÑÐ] Çóµ÷¼Á +3 ÎÒ°®¸ßÊý¸ßÊý°®Î 2026-04-12 3/150 2026-04-14 01:00 by Íõ¬Bè±
[¿¼ÑÐ] Ò»Ö¾Ô¸»ªÄÏÀí¹¤´óѧ331·Ö²ÄÁÏÇóµ÷¼Á +10 ÌìÏÂww 2026-04-09 11/550 2026-04-13 23:25 by pies112
[¿¼ÑÐ] 22ר˶Çóµ÷¼Á +8 haoyunÉϰ¶ 2026-04-11 10/500 2026-04-13 22:15 by zhq0425
[¿¼ÑÐ] 314Çóµ÷¼Á +24 wakeluofu 2026-04-09 25/1250 2026-04-13 08:58 by lhj2009
[¿¼ÑÐ] 339Çóµ÷¼Á +8 hanwudada 2026-04-11 9/450 2026-04-12 15:36 by laoshidan
[¿¼ÑÐ] Ò»Ö¾Ô¸»ªÖÐũ΢ÉúÎ288·Ö£¬ÈýÄêʵÑé¾­Àú +11 ´úfish 2026-04-09 11/550 2026-04-12 10:21 by Hayaay
[¿¼ÑÐ] 085501»úеר˶ 302·Ö ²»ÌôרҵÇóµ÷¼Á +7 Íôij. 2026-04-09 7/350 2026-04-11 14:37 by luhong1990
[¿¼ÑÐ] ũѧ0904 312Çóµ÷¼Á +6 Say Never 2026-04-10 6/300 2026-04-11 10:33 by wwj2530616
[¿¼ÑÐ] 0854µ÷¼Á +8 950824he@ 2026-04-09 8/400 2026-04-11 10:11 by zhq0425
[¿¼ÑÐ] 085402ͨÐŹ¤³Ìµ÷¼Á£¬ÓÐ4Ïîѧ¿Æ¾ºÈü¹ú½±£¨µçÈü¹ú¶þ£©£¬Ë¶Ê¿Ñо¿Éúµ÷¼Á×Ô¼öÐÅ¡£ +5 mÓÀo²»vÑÔoÆúm 2026-04-09 5/250 2026-04-11 09:33 by zhq0425
[¿¼ÑÐ] ¼ÆËã»úÀàÇóµ÷¼Á£¬22408-274·Ö +7 Éϰ¶deС³æ 2026-04-09 8/400 2026-04-10 19:56 by fxue1114
[¿¼ÑÐ] 284Çóµ÷¼Á +9 ÈÃÎÒÉϰ¶°É°¢Î÷ 2026-04-09 11/550 2026-04-10 19:18 by ¾¸jing
[¿¼ÑÐ] 344Çóµ÷¼Á +7 ؼ·çѩҹ¹éÈËØ¼ 2026-04-09 7/350 2026-04-10 12:05 by pengliang8036
[¿¼ÑÐ] Ò»Ö¾Ô¸Öпƴó070300»¯Ñ§£¬314·ÖÇóµ÷¼Á +12 wakeluofu 2026-04-09 12/600 2026-04-10 09:57 by liuhuiying09
[¿¼ÑÐ] ±¾¿Æ211 ¹¤¿Æ085400 280·ÖÇóµ÷¼Á ¿É¿çרҵ +3 LZH£¨µÈ´ýµ÷¼ÁÖÐ 2026-04-09 3/150 2026-04-09 21:29 by wutongshun
[¿¼ÑÐ] ¸´ÊÔµ÷¼Á£¬Ò»Ö¾Ô¸Ö£ÖÝ´óѧ²ÄÁÏÓ뻯¹¤289·Ö +31 ˶ÐǸ° 2026-04-08 31/1550 2026-04-09 16:54 by Delta2012
[¿¼ÑÐ] 331Çóµ÷¼Á +5 luoxin0706. 2026-04-08 5/250 2026-04-08 22:15 by zhouyuwinner
[¿¼ÑÐ] 287Çóµ÷¼Á +6 Fnhc 2026-04-07 6/300 2026-04-08 10:05 by xingguangj
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û