Znn3bq.jpeg
²é¿´: 783  |  »Ø¸´: 4

xiaoboy185

½ð³æ (ÕýʽдÊÖ)

[ÇóÖú] ÇóCeºÍOµÄpw91ØÍÊÆ

ÈçÌ⣬Ҫ×öGGA/PW91+UµÄ¼ÆË㣬ÐèÒªÓõ½pw91µÄØÍÊÆÎļþ£¬
ÎÒÕâØÍÊÆ¿âÖ»ÓÐpot  pot_GGA  potpaw  potpaw_GGA  potpaw_PBE
ÕâÑù¼¸¸öÎļþ£¬Ã»ÕÒµ½pw91µÄ £¬Çë°ïæÏ£¬¶àл
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

xiaoboy185

½ð³æ (ÕýʽдÊÖ)

potpaw_GGA¶ÔÓ¦µÄÊÇpw91µÄØÍÊÆÂð£¿
2Â¥2011-11-26 17:10:41
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

fzx2008

ÈÙÓþ°æÖ÷ (ÖøÃûдÊÖ)

ÓÅÐã°æÖ÷ÓÅÐã°æÖ÷

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

xiaoboy185(½ð±Ò+10): 2011-11-26 17:43:31
´ò¿ªPOTCARÎļþÒ»¿´±ãÖª
LEXCH  = PE      --------------PBE
LEXCH  = 91      --------------PW91
LEXCH  = CA      --------------LDA
3Â¥2011-11-26 17:26:20
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

xiaoboy185

½ð³æ (ÕýʽдÊÖ)

¶àл£¡£¡
4Â¥2011-11-26 17:43:33
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

xiaoj_zhang

Ìú³æ (³õÈëÎÄ̳)

ÕâλѧÓÑ£»ÇëÎÊØÍÊÆÊǶàÌåÊÆ»¹ÊÇÁ½ÌåÊÆ£¬ÎÒ¶ÔÕâ·½Ãæ²»Ì«Á˽⣬Çë²»Òª¼ûЦ
Éú»îµÚÒ»£¬¹¤×÷µÚ¶þ
5Â¥2011-11-27 10:55:25
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ xiaoboy185 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 295·ÖÇóµ÷¼Á +6 ?ÒªÉϰ¶? 2026-04-10 6/300 2026-04-10 21:13 by chemisry
[¿¼ÑÐ] 284Çóµ÷¼Á +9 ÈÃÎÒÉϰ¶°É°¢Î÷ 2026-04-09 11/550 2026-04-10 19:18 by ¾¸jing
[¿¼ÑÐ] 287Çóµ÷¼Á +15 Fnhc 2026-04-07 21/1050 2026-04-10 19:09 by chemisry
[¿¼ÑÐ] 336²ÄÁÏÓ뻯¹¤085600Çóµ÷¼Á +21 Ë®ÐǼÇinfp 2026-04-05 24/1200 2026-04-10 15:28 by luoyongfeng
[¿¼ÑÐ] 285Çóµ÷¼Á +9 AZMK 2026-04-07 11/550 2026-04-10 15:24 by AZMK
[¿¼ÑÐ] 311Çóµ÷¼Á +11 xypÏë¶ÁÊé 2026-04-10 12/600 2026-04-10 15:15 by solbeg
[¿¼ÑÐ] »úе»¹Óл¹ÓÐÃû¶îÂð£¿Ì«ÄÑÁË +6 ЦЦԬ 2026-04-10 6/300 2026-04-10 11:54 by ¸ßά´º
[¿¼ÑÐ] 298Çóµ÷¼Á +8 ¶¤¶£ß˶¬¹Ï 2026-04-07 10/500 2026-04-10 11:25 by ¸ßά´º
[¿¼ÑÐ] Ò»Ö¾Ô¸211 0703»¯Ñ§ 346·ÖÇóµ÷¼Á +22 ÍÁ¶¹er? 2026-04-09 23/1150 2026-04-10 10:58 by ¸ßά´º
[¿¼ÑÐ] »¯¹¤µ÷¼ÁÇóµ¼Ê¦ÊÕÁô£¡Ò»Ö¾Ô¸Ê§Àû£¬Ì¤Êµ¿Ï¸É£¬ÓÐÖ²ÎïÌáÈ¡¿ÆÑо­Àú +17 yzyzx 2026-04-09 17/850 2026-04-10 10:29 by wp06
[¿¼ÑÐ] 085601³õÊÔ330·ÖÕÒµ÷¼Á +10 Á÷ÐÄÄ̻ưül 2026-04-09 10/500 2026-04-10 08:14 by Sammy2
[¿¼ÑÐ] 280Çóµ÷¼Á +7 wzzzÍõ 2026-04-09 7/350 2026-04-09 15:32 by ÊÍ·ÅÌìÐÔ
[¿¼ÑÐ] 0703µ÷¼Á£¬Ò»Ö¾Ô¸Ìì½ò´óѧ319·Ö +23 haaaabcd 2026-04-05 26/1300 2026-04-08 16:19 by luoyongfeng
[¿¼ÑÐ] ¼ÆËã»ú11408 287 Çóµ÷¼Á +3 LiLe5 2026-04-07 3/150 2026-04-07 23:15 by shanqishi
[¿¼ÑÐ] 316Çóµ÷¼Á +4 15318418673 2026-04-07 4/200 2026-04-07 22:12 by hemengdong
[¿¼ÑÐ] 295Çóµ÷¼Á +18 xndjjj 2026-04-04 19/950 2026-04-07 11:02 by wangjy2002
[¿¼ÑÐ] Èí¹¤Ñ§Ë¶299Çóµ÷¼Á +6 useryy 2026-04-07 6/300 2026-04-07 09:50 by vgtyfty
[¿¼ÑÐ] 307Çóµ÷¼Á +3 Youth@@ 2026-04-07 3/150 2026-04-07 09:25 by СºÚ²»ÅÂÄÑ
[¿¼ÑÐ] ÇóÉúÎïѧѧ˶µ÷¼Á¡ª¡ª364·Ö +7 ÔÆ¶äåÞÍäÖ¸ÄÏ 2026-04-04 7/350 2026-04-04 22:49 by zhyzzh
[¿¼ÑÐ] ±¾¿Æ211£¬×¨Òµ085404£¬293·ÖÇëÇóµ÷¼Á +5 Á«²Ë¾ÍÊÇź°É 2026-04-04 5/250 2026-04-04 14:08 by ÕâÊÇÒ»¸öÎÞÁĵÄê
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û