±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 1597  |  »Ø¸´: 8
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

guoshukuan

Í­³æ (СÓÐÃûÆø)


[½»Á÷] GGA+U ¼ÆËãÁ¿

ÓÐËã¹ýGGA+UµÄÂð£¿GGA+UµÄ¼ÆËãÁ¿ÓëÆÕͨDFTÏà±È´óÂð£¿Íû¸ßÊÖÖ¸½Ì¡£
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

» ÇÀ½ð±ÒÀ²£¡»ØÌû¾Í¿ÉÒԵõ½:

²é¿´È«²¿É¢½ðÌù

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

panhaijun

гæ (³õÈëÎÄ̳)


¡ï ¡ï ¡ï
guoshukuan(½ð±Ò+2): лл²ÎÓë
franch: ½ð±Ò+2, лл»ØÌû½»Á÷¡£¡£¡£¡£ 2012-03-19 21:37:22
ÒýÓûØÌû:
7Â¥: Originally posted by guoshukuan at 2012-03-19 10:43:06:
ÎÒÔÚÓÃGGA+UÓÅ»¯½á¹¹Ê±£¬¸Ð¾õ±ÈÆÕͨDFTÂýÁËÐí¶à¡£ÎÒÔڹ裨Si£©ÖмÓÁËÌú£¨Fe£©Ô­×Ó£¬·¢ÏÖÌú£¨Fe£©Ô­×ÓλÖõÄÁ¦±ÈÆäËüλÖã¨Si£©µÄÁ¦ÊÕÁ²µÄÂýÐí¶à£¬²»ÖªÊÇʲôԭÒò£¬ÓÐʲô·½·¨¿ÉÒÔ¼Ó¿ìÊÕÁ²ËٶȰ¡£¿

feµÄd²ãÔ­×ÓÓ°Ïì½Ï´ó
8Â¥2012-03-19 21:07:03
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 9 ¸ö»Ø´ð
¡ï ¡ï
guoshukuan(½ð±Ò+2): лл²ÎÓë
liliangfang: ½ð±Ò+1, ¶àлָ½Ì 2012-03-19 08:30:20
»ù±¾ÉÏÊDz̫¶àµÄ£¬ËùÒÔÓÃDFT+U·½·¨µÄÔ¶Ô¶±ÈÓÃÔÓ»¯·ºº¯»òÕ߸ñÁÖ·½³ÌÀ´½ÃÕýÄÜ´ø½á¹¹µÄ¶à¡«
2Â¥2012-03-19 00:30:24
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

longwangye

Òø³æ (ÕýʽдÊÖ)


¡ï ¡ï
guoshukuan(½ð±Ò+2): лл²ÎÓë
liliangfang: ½ð±Ò+1, лл½»Á÷ 2012-03-19 08:30:30
¸Ð¾õÓеã²î±ðÏà¶ÔÓëÄÜÁ¿¼ÆËã  Èç¹ûÏà¶ÔÓ¦¸ß¾«¶ÈµÄ¼¸ºÎÓÅ»¯ Ôò²î±ð²»´ó
Õâ¸ö¶ÔÄÚ´æµÄÒªÇó±È½Ï¸ß ¹þ¹þ
4Â¥2012-03-19 07:46:48
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

guoshukuan

Í­³æ (СÓÐÃûÆø)


ÒýÓûØÌû:
5Â¥: Originally posted by xiaoyukaka at 2012-03-19 08:48:30:
ÄÚ´æÒªÇó¸ßµÄ~

ллÄãÃǵĻظ´¡£
6Â¥2012-03-19 10:15:56
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 347Çóµ÷¼Á +9 ɽ¶¥¼û¦Á 2026-03-25 9/450 2026-03-31 12:24 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] Ò»Ö¾Ô¸±±»¯085600²ÄÁÏר˶275|ÓÐÎÄÕÂרÀû£üÇóµ÷¼Á +15 Micky11223 2026-03-25 16/800 2026-03-31 12:15 by oooqiao
[¿¼ÑÐ] 266Çóµ÷¼Á +3 ÍÛºôºßºôºß 2026-03-29 3/150 2026-03-31 10:06 by cal0306
[¿¼ÑÐ] Ó¢Ò»ÊýÒ»408£¬×Ü·Ö284£¬¶þÕ½Õæ³ÏÇóµ÷¼Á +3 12.27 2026-03-30 5/250 2026-03-31 00:47 by ²»³Ôâ¹û17
[¿¼ÑÐ] ±¾¿Æ211×Ü·Ö289£¬08¹¤Ñ§ÕæÐÄÇóµ÷¼Á +3 utopiaE 2026-03-30 3/150 2026-03-30 23:42 by ms629
[¿¼ÑÐ] 289Çóµ÷¼Á +16 ÐÂʱ´ú²ÄÁÏ 2026-03-27 16/800 2026-03-30 19:04 by Wang200018
[¿¼ÑÐ] 26¿¼ÑÐ-291·Ö-ÏÃÃÅ´óѧ£¨085601£©-ÈáÐÔµç×ÓѧԺ²ÄÁϹ¤³ÌרҵÇóµ÷¼Á +5 min3 2026-03-24 6/300 2026-03-30 18:42 by 544594351
[¿¼ÑÐ] 286Çóµ÷¼Á +5 Faune 2026-03-30 5/250 2026-03-30 17:15 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] 0856Çóµ÷¼Á +13 zhn03 2026-03-25 14/700 2026-03-29 08:13 by fmesaito
[¿¼ÑÐ] 340Çóµ÷¼Á +5 jhx777 2026-03-27 5/250 2026-03-28 04:18 by fmesaito
[¿¼ÑÐ] 330Ò»Ö¾Ô¸Öйúº£Ñó´óѧ »¯Ñ§¹¤³Ì 085602 ÓжÁ²©ÒâÔ¸ Çóµ÷¼Á +3 wywy.. 2026-03-27 4/200 2026-03-28 03:32 by fmesaito
[¿¼ÑÐ] 265Çóµ÷¼Á +8 Сľ³æ085600 2026-03-27 8/400 2026-03-27 22:16 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] 070300»¯Ñ§Çóµ÷¼Á +4 Æð¸öÃûÕ¦ÕâôÄÑ 2026-03-27 4/200 2026-03-27 21:39 by 83503ËïÀÏʦ
[¿¼ÑÐ] »¯Ñ§µ÷¼Á +4 °®³Ô·¬ÇѵÄÐñ 2026-03-24 5/250 2026-03-27 17:50 by kiokin
[¿¼ÑÐ] 272Çóµ÷¼Á +7 ½Å»¬µÄÊØ·¨¹«Ãñ 2026-03-27 7/350 2026-03-27 17:23 by laoshidan
[¿¼²©] 26É격 +3 ¼ÓÓͳ尡£¡ 2026-03-26 3/150 2026-03-27 15:38 by cls512
[¿¼ÑÐ] 085600£¬²ÄÁÏÓ뻯¹¤321·Ö£¬Çóµ÷¼Á +9 ´ó²öС×Ó 2026-03-27 9/450 2026-03-27 14:30 by mmm just
[¿¼ÑÐ] 292Çóµ÷¼Á +4 ÇóÇóÁËÊÕÏÂÎÒ°É£ 2026-03-26 4/200 2026-03-27 10:37 by zhshch
[¿¼ÑÐ] Çóµ÷¼Á Ò»Ö¾Ô¸ ±¾¿Æ ±±¿Æ´ó »¯Ñ§ 343 +6 13831862839 2026-03-24 7/350 2026-03-26 22:57 by ²»³Ôô~µÄ؈
[¿¼ÑÐ] 347Çóµ÷¼Á +4 L when 2026-03-25 4/200 2026-03-25 13:37 by cocolv
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û