Znn3bq.jpeg
²é¿´: 1866  |  »Ø¸´: 10
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

cenwanglai

ÈÙÓþ°æÖ÷ (ÖªÃû×÷¼Ò)

ÀϺÍɽâ«ËöÅɾŶÎ

ÓÅÐã°æÖ÷

[½»Á÷] ¡¾ÇóÖúÍê±Ï¡¿¼ÆËãÎü¸½ÄܵÄʱºòÒª³ýÒÔÔ­°ûµÄ¸öÊý,ÓÐʲôÎïÀíÒâÒåÄØ? ÒÑÓÐ7È˲ÎÓë

±ÈÈç3X3µÄ3²ãslab,Ô­°û¸öÊýΪ3^3=27.Îü¸½ÄÜ¿ÉÒÔ±íʾΪ:
Îü¸½ÄÜ={Îü¸½½á¹¹ÄÜÁ¿-(slabÄÜÁ¿+Îü¸½ÖÊÄÜÁ¿)}/27

[ Last edited by cenwanglai on 2010-5-7 at 09:32 ]
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

cenwanglai

ÈÙÓþ°æÖ÷ (ÖªÃû×÷¼Ò)

ÀϺÍɽâ«ËöÅɾŶÎ

ÓÅÐã°æÖ÷

ÒýÓûØÌû:
Originally posted by stractor at 2010-05-06 10:17:07:
²»Óóý£¬ÄãÔÚÄÄÀï¿´µ½µÄ£¿

ÊÇÕâÑùµÄ£¬ÎÒ¼ÆËãCeO2£¨111£©3¡Á3¡Á2slabÎü¸½µ¥ÖÊCµÄʱºò£¬
slab_C:-512.650
slab:-505.725
C atom in a box: -0.1
Îü¸½ÄÜ£º-512.65-£¨-505.725-0.1£©=-6.83eV
·ÅÈÈÕâô¶à£¬ÎÒ¾õµÃÕâ¸öÄÜÁ¿Ì«´óÁË¡£ÊÇûÓп¼ÂÇUµÄÔ­Òò£¿»¹ÊDz»ÄÜÓõ¥Ô­×ÓµÄÄÜÁ¿£¿

INCAR:
EDIFF=1E-4
EDIFFG=-0.01
ENCUT=400
without DFT+U

POTCAR: PAW-GGA

[ Last edited by cenwanglai on 2010-5-6 at 10:51 ]
8Â¥2010-05-06 10:45:18
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 11 ¸ö»Ø´ð

fanchen021

Ìú¸Ëľ³æ (ÕýʽдÊÖ)

¡ï
cenwanglai(½ð±Ò+1):лл²ÎÓë
²»Óóý°¡£¿  LZÔÚÄÄ¿´¼ûÒª³ý°¡
2Â¥2010-05-05 14:43:02
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

luxia0210

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)

GG

¡ï ¡ï
cenwanglai(½ð±Ò+1):лл²ÎÓë
gavinliu7390(½ð±Ò+1):¸Ðл½»Á÷£¡ 2010-05-07 00:08:47
Õâ¸öÎÒ¾õµÃÊǰÑÄÜÁ¿µ¥Î»»¯ÁË£¬±ãÓںͱðÈ˵Ť×÷½øÐбȽϰ¡£¬²»Í³Ò»µÄ»°±È½ÏÆðÀ´±È½ÏÂé·³°¡
DZÐİÙÄ꣬ΪÇóÒ»°Ü£¡
3Â¥2010-05-05 19:54:55
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

dazao

½ð³æ (ÕýʽдÊÖ)

¡ï ¡ï
cenwanglai(½ð±Ò+1):лл²ÎÓë
gavinliu7390(½ð±Ò+1):ллÌáʾ 2010-05-07 00:09:01
ÎÒ¿´µ½µÄÎÄÏ×¶¼Ã»³ý¡£¡£¡£
4Â¥2010-05-05 20:19:22
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 268·Ö085602»¯Ñ§¹¤³Ìµ÷¼Á +9 ÔÂÕÕ»¨ÁÖ¡£ 2026-04-09 9/450 2026-04-09 13:47 by lixin_bift
[¿¼ÑÐ] Ò»Ö¾Ô¸±±¾©2£¬²ÄÁÏÓ뻯¹¤308Çóµ÷¼Á +17 ÐܶþÏëÉϰ¶ 2026-04-04 18/900 2026-04-09 09:13 by leyan1127
[¿¼ÑÐ] ¿¼Ñе÷¼Á +12 ±ù±ù£¬£¬£¬ 2026-04-07 12/600 2026-04-09 09:04 by 5268321
[¿¼ÑÐ] ±¾¿Æ211£¬293·ÖÇëÇóµ÷¼Á +12 Á«²Ë¾ÍÊÇź°É 2026-04-03 13/650 2026-04-08 20:30 by ±³¶Ô´óº£³ö·¢
[¿¼ÑÐ] 320·ÖÈ˹¤ÖÇÄܵ÷¼Á +9 Õñ¡ªTZ 2026-04-03 10/500 2026-04-08 19:56 by Õñ¡ªTZ
[¿¼ÑÐ] ÉúÎïѧ308·ÖÇóµ÷¼Á£¨Ò»Ö¾Ô¸»ª¶«Ê¦´ó£©×ö¹ý·Ö×ÓʵÑé +6 ÏàÐűػá¹ââÍòÕ 2026-04-07 7/350 2026-04-08 16:49 by tjzhao
[¿¼ÑÐ] 347²ÄÁÏר˶Çóµ÷¼Á +18 zj8215216 2026-04-06 18/900 2026-04-08 16:27 by luoyongfeng
[¿¼ÑÐ] 338Çóµ÷¼Á +8 wxygxsaaaaa 2026-04-06 8/400 2026-04-08 06:58 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] 315Çóµ÷¼Á +3 TUZEIQAQ 2026-04-02 3/150 2026-04-07 17:32 by chenp123
[¿¼ÑÐ] ¿¼Ñе÷¼Á +7 15615482637 2026-04-04 7/350 2026-04-06 22:56 by chenzhimin
[¿¼ÑÐ] 362Çóµ÷¼ÁÒ»Ö¾Ô¸ÖйúʯÓÍ´óѧ +4 ÎÒÒª¿¼´ó 2026-04-06 6/300 2026-04-06 14:11 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] Ò»Ö¾Ô¸°²»Õij211 0703»¯Ñ§×Ü·Ö339Çóµ÷¼Á +7 Íí·ç²»Íí 2026-04-04 7/350 2026-04-06 14:06 by houyaoxu
[¿¼ÑÐ] ²ÄÁÏר˶322·Ö +10 ¹þ¹þ¹þºðºðºð¹þ 2026-04-04 10/500 2026-04-05 21:22 by ѧԱ8dgXkO
[¿¼ÑÐ] 322Çóµ÷¼Á +3 àźߺߺã 2026-04-05 3/150 2026-04-05 19:52 by nepu_uu
[¿¼ÑÐ] ²ÄÁÏר˶(0856) 339·ÖÇóµ÷¼Á +10 ¹þ¹þ¹þ¶ì¹þ¹þ¹þ 2026-04-04 10/500 2026-04-05 18:51 by À¶ÔÆË¼Óê
[¿¼ÑÐ] ²ÄÁÏ¿ÆÑ§Ó빤³Ì¿¼ÑÐ +10 Õü¾ÈÆ¤ÌØÍÐÏÈÉú 2026-04-02 10/500 2026-04-03 23:57 by userper
[¿¼ÑÐ] 305Çóµ÷¼Á +3 77Qi 2026-04-03 3/150 2026-04-03 23:01 by qzxyhcsy
[¿¼ÑÐ] ¿¼Ñе÷¼Á +3 Draa 2026-04-03 3/150 2026-04-03 17:37 by hgwz7468
[¿¼ÑÐ] ÉúÎïѧ308·ÖÇóµ÷¼Á£¨Ò»Ö¾Ô¸»ª¶«Ê¦´ó£© +7 ÏàÐűػá¹ââÍòÕ 2026-04-02 7/350 2026-04-03 16:48 by rzh123456
[¿¼ÑÐ] 081200-11408-276ѧ˶Çóµ÷¼Á +6 ´Þwj 2026-04-02 6/300 2026-04-03 10:19 by À¶ÔÆË¼Óê
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û