²é¿´: 5882  |  »Ø¸´: 10
±¾Ìû²úÉú 1 ¸ö 1STÇ¿Ìû £¬µã»÷ÕâÀï½øÐв鿴
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

gougou531

½û³æ (ÕýʽдÊÖ)

±¾ÌûÄÚÈݱ»ÆÁ±Î

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

W-Q¿ÆÑÐ֮·

гæ (³õÈëÎÄ̳)

ÒýÓûØÌû:
2Â¥: Originally posted by fzx2008 at 2011-10-23 16:48:33
1.GGA+UÓëLDA+UÇø±ð½öÔÚÓÚØÍÊÆÊÇGGA»¹ÊÇLDA£¨ÑϸñÀ´ËµÊǽ»»»Ïà¹Ø·ºº¯£©

2.vaspÖеÄÏà¹Ø²ÎÊýÈçÏ£¬º¬ÒåÓ¦¸Ã±È½ÏÃ÷È·£¬¾ßÌåÇë²Î¿¼ÊÖ²á
# LDAU    = .TRUE.
# LDAUTYPE= 2
# LDAUL   =  -1   -1    -1   3
# LD ...

ÄúºÃ£¡ÎÒÊǸոսӴ¥Õâ¸ö²»Ì«Ã÷°×£¬Îҵķºº¯Ñ¡µÄÊÇGGA/PBE£¬µ«ÊÇÔÚÑ¡½»»»Ïà¹ØÊ±ÈÔÈ»ÊÇLDA+U, Õâ¸ö½»»»Ïà¹Ø·ºº¯ºÍÎÒÑ¡µÄ·ºº¯ÓйØÏµÂð
11Â¥2017-05-24 20:54:30
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 11 ¸ö»Ø´ð

fzx2008

ÈÙÓþ°æÖ÷ (ÖøÃûдÊÖ)

ÓÅÐã°æÖ÷ÓÅÐã°æÖ÷

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï
youzhizhe(½ð±Ò+3, 1STÇ¿Ìû+1): лл½»Á÷¡£ÊÚÓèepiһö¡£¼ÆÈëר¼Ò¿¼ºË¡£ 2011-10-23 19:20:17
gougou531(½ð±Ò+5): ÄÇÒ²¼´ÊÇÑ¡ÔñggaµÄØÍÊÆ£¬ÔÚINCARÖмÓÉÏLDA+U¾Í¿ÉÒÔÁ˰ɣ¬ÊÇÕâÑùÂð£¿ºÇºÇ 2011-10-23 19:27:53
1.GGA+UÓëLDA+UÇø±ð½öÔÚÓÚØÍÊÆÊÇGGA»¹ÊÇLDA£¨ÑϸñÀ´ËµÊǽ»»»Ïà¹Ø·ºº¯£©

2.vaspÖеÄÏà¹Ø²ÎÊýÈçÏ£¬º¬ÒåÓ¦¸Ã±È½ÏÃ÷È·£¬¾ßÌåÇë²Î¿¼ÊÖ²á
# LDAU    = .TRUE.
# LDAUTYPE= 2
# LDAUL   =  -1   -1    -1   3
# LDAUU   = 0.0 0.0  0.0  5.0
# LDAUJ    = 0.0 0.0  0.0  0.0
# LDAUPRINT=2
# LMAXMIX = 6
2Â¥2011-10-23 16:48:33
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

fzx2008

ÈÙÓþ°æÖ÷ (ÖøÃûдÊÖ)

ÓÅÐã°æÖ÷ÓÅÐã°æÖ÷

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï
gougou531(½ð±Ò+2): лл¡£ÎÒ»¹ÏëÎÊһϣ¬ÈçºÎÅжϲôÔÓÌåϵµÄÎȶ¨ÐÔ£¿ 2011-10-24 13:31:50
franch(½ð±Ò+2): лл»ØÌû½»Á÷ 2011-10-24 14:20:30
¡°ÄÇÒ²¼´ÊÇÑ¡ÔñggaµÄØÍÊÆ£¬ÔÚINCARÖмÓÉÏLDA+U¾Í¿ÉÒÔÁ˰ɣ¬ÊÇÕâÑùÂ𣿡±

Êǵģ¡
3Â¥2011-10-23 23:09:31
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

viebn

Í­³æ (³õÈëÎÄ̳)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï
franch(½ð±Ò-1): ÄãÕâ²»ËãÓ¦Öú°É£¬£¬Ï´ÎÕâÀà»ØÌû²»ÒªµãÓ¦Öú»ØÌû£¬Ö±½Ó»Ø¸´¼´¿É 2011-10-24 14:20:42
franch(½ð±Ò-1): ÄãÕâ²»ËãÓ¦Öú°É£¬£¬Ï´ÎÕâÀà»ØÌû²»ÒªµãÓ¦Öú»ØÌû£¬Ö±½Ó»Ø¸´¼´¿É 2011-10-24 14:20:43
ΪʲôÓÃGGA+U¼ÆËãÒÔºó£¬Ì¬ÃܶȲ¢Ã»ÓÐÃ÷ÏÔµÄ±ä»¯ÄØ£¿ÇóÏê½â£¡£¡Ð»Ð»
4Â¥2011-10-24 10:42:07
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] Ò»Ö¾Ô¸Öйúº£Ñó´óѧ£¬ÉúÎïѧ£¬301·Ö£¬Çóµ÷¼Á +5 1ËïÎò¿Õ 2026-03-17 6/300 2026-03-19 23:46 by zcl123
[¿¼ÑÐ] 296Çóµ÷¼Á +3 www_q 2026-03-18 6/300 2026-03-19 22:28 by zhq0425
[¿¼ÑÐ] 0856µ÷¼Á£¬ÊÇѧУ¾ÍÈ¥ +6 sllhht 2026-03-19 7/350 2026-03-19 19:50 by ÖÆ¶ÈµÄ
[¿¼ÑÐ] ¡¾¿¼Ñе÷¼Á¡¿»¯Ñ§×¨Òµ 281·Ö£¬Ò»Ö¾Ô¸ËÄ´¨´óѧ£¬³ÏÐÄÇóµ÷¼Á +5 ³Ô³Ô³Ô²ÅÓÐÒâÒå 2026-03-19 5/250 2026-03-19 16:18 by 30660438
[¿¼ÑÐ] ²ÄÁÏ080500µ÷¼ÁÇóÊÕÁô +4 Ò»¿Åmeteor 2026-03-13 4/200 2026-03-19 10:32 by 30660438
[¿¼ÑÐ] 274Çóµ÷¼Á +6 S.H1 2026-03-18 6/300 2026-03-19 09:34 by »¨µêÏà¼û
[¿¼ÑÐ] ²ÄÁÏר˶ӢһÊý¶þ306 +5 z1z2z3879 2026-03-18 5/250 2026-03-19 07:43 by BruceLiu320
[¿¼ÑÐ] ¡¾Í¬¼ÃÈí¼þ¡¿Èí¼þ£¨085405£©¿¼ÑÐÇóµ÷¼Á +3 2026eternal 2026-03-18 3/150 2026-03-18 19:09 by ²«»÷518
[¿¼ÑÐ] 311Çóµ÷¼Á +6 26ÑÐ0 2026-03-15 6/300 2026-03-18 14:43 by haxia
[¿¼ÑÐ] 298-Ò»Ö¾Ô¸Öйúũҵ´óѧ-Çóµ÷¼Á +7 ÊÖ»úÓû§ 2026-03-17 7/350 2026-03-18 14:34 by vgtyfty
[¿¼ÑÐ] 304Çóµ÷¼Á +12 СÐÜjoy 2026-03-14 13/650 2026-03-18 12:34 by Linda Hu
[¿¼ÑÐ] 334Çóµ÷¼Á +3 Ö¾´æ¸ßÔ¶ÒâÔÚ»úÐ 2026-03-16 3/150 2026-03-18 08:34 by lm4875102
[¿¼ÑÐ] 085601Çóµ÷¼Á +4 Du.11 2026-03-16 4/200 2026-03-17 17:08 by ruiyingmiao
[¿¼ÑÐ] 290Çóµ÷¼Á +3 p asserby. 2026-03-15 4/200 2026-03-17 16:35 by wangkm
[¿¼ÑÐ] 302Çóµ÷¼Á +4 С¼Öͬѧ123 2026-03-15 8/400 2026-03-17 10:33 by С¼Öͬѧ123
[¿¼ÑÐ] 278Çóµ÷¼Á +3 Yy7400 2026-03-13 3/150 2026-03-17 08:24 by laoshidan
[¿¼ÑÐ] 11408 Ò»Ö¾Ô¸Î÷µç£¬277·ÖÇóµ÷¼Á +3 zhouzhen654 2026-03-16 3/150 2026-03-17 07:03 by laoshidan
[¿¼ÑÐ] ¶«ÄÏ´óѧ364Çóµ÷¼Á +5 JasonYuiui 2026-03-15 5/250 2026-03-16 21:28 by ľ¹Ï¸à
[¿¼ÑÐ] 070303 ×Ü·Ö349Çóµ÷¼Á +3 LJY9966 2026-03-15 5/250 2026-03-16 14:24 by xwxstudy
[¿¼ÑÐ] 277²ÄÁÏ¿ÆÑ§Ó빤³Ì080500Çóµ÷¼Á +3 ×ÔÓɼå±ý¹û×Ó 2026-03-16 3/150 2026-03-16 14:10 by ÔËÆøyunqi
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û