²é¿´: 863  |  »Ø¸´: 7

andychain

ľ³æ (ÕýʽдÊÖ)


[½»Á÷] ȱÏÝÀ©É¢¼ÆËã-³¬°û³ÚÔ¥ÎÊÌâ

ÔÚ¼ÆËãȱÏÝÀ©É¢µÄʱºò£¬Òª ÏȽøÐнṹÓÅ»¯Â𣬼´ÔÊÐí³¬°ûÄÚÆäËûÔ­×Ó³ÚÔ¥£¿
ÎÒ¿´Ò»Ð©ÎÄÏ×ÖÐÊÇ˵ £º¡°all other atoms in the supercell are allowed to freely relaxed¡±
»°Ëµ ¼ÆËã ȱÏÝÀ©É¢£¬¾ÍÊǼÆËãȱÏÝÔÚ²»Í¬Î»Öà ÌåϵµÄÄÜÁ¿£¬Èç¹û ÒªÏȽøÐнṹÓÅ»¯£¬ÄÇô VASP ²»¾Í°Ñ ³¬°û ÄÚ¸÷Ô­×Ó ³ÚÔ¥³É ȱÏÝ ·µ»Ø³É×îÎȶ¨µÄλÖÃÖУ¿

СµÜ¸Õ½Ó´¥ VASP ¼ÆË㣬»¶Ó­ experienced expert »Ø´ð£¬Ð»Ð»£¡
»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

qlihytc

гæ (СÓÐÃûÆø)


¡ï
andychain(½ð±Ò+1): лл²ÎÓë
ȱÏÝΪʲô»áÀ©É¢£¿ÒòΪÓкܶàlocal minimum£¬ ËùÒÔÀ©É¢¹ý³ÌÊÇ´ÓÒ»¸ölocal minimumµ½ÁíÒ»¸öµÄ¹ý³Ì£¬È¡¾öÓÚÄã³õʼ½á¹¹£¬½á¹¹ÓÅ»¯¾Í»á×ßÏòÀë³õʼ½á¹¹×î½üµÄÒ»¸ö
4Â¥2015-05-28 20:24:18
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

andychain

ľ³æ (ÕýʽдÊÖ)


ÒýÓûØÌû:
4Â¥: Originally posted by qlihytc at 2015-05-28 20:24:18
ȱÏÝΪʲô»áÀ©É¢£¿ÒòΪÓкܶàlocal minimum£¬ ËùÒÔÀ©É¢¹ý³ÌÊÇ´ÓÒ»¸ölocal minimumµ½ÁíÒ»¸öµÄ¹ý³Ì£¬È¡¾öÓÚÄã³õʼ½á¹¹£¬½á¹¹ÓÅ»¯¾Í»á×ßÏòÀë³õʼ½á¹¹×î½üµÄÒ»¸ö

½á¹¹ÓÅ»¯ µÄʱºò£¬²»»á ×ß»Ø Ô­À´ µÄ local minimum Âð£¿
5Â¥2015-05-28 21:31:44
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Ó¥ÓðÁú

ľ³æ (ÖøÃûдÊÖ)


¡ï
andychain(½ð±Ò+1): лл²ÎÓë
Õâ¸öÎÄÏ×ÊDz»ÊÇMDËãµÄ£¬ÄãÄÇËã·¨Ö»ÊDZȽϲ»Í¬µÄÄÜÁ¿×îСֵ£¬²¢Ã»ÓÐÌåÏÖ³öÀ´À©É¢Õâ¸ö¹ý³Ì
6Â¥2015-05-28 21:42:17
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

qlihytc

гæ (СÓÐÃûÆø)


ÒýÓûØÌû:
5Â¥: Originally posted by andychain at 2015-05-28 21:31:44
½á¹¹ÓÅ»¯ µÄʱºò£¬²»»á ×ß»Ø Ô­À´ µÄ local minimum Âð£¿...

ËùÒÔ¸úÄãµÄ³õʼ½á¹¹Óкܴó¹ØÏµ°¡
7Â¥2015-05-28 22:17:30
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¼òµ¥»Ø¸´
SilenceGoo2Â¥
2015-05-28 17:30   »Ø¸´  
andychain(½ð±Ò+1): лл²ÎÓë
2015-05-28 17:45   »Ø¸´  
andychain(½ð±Ò+1): лл²ÎÓë
dmbb8Â¥
2015-06-02 00:57   »Ø¸´  
andychain(½ð±Ò+1): лл²ÎÓë
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ andychain µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 086500 325 Çóµ÷¼Á +3 Áì´øÐ¡ÐÜ 2026-03-19 3/150 2026-03-20 18:38 by ¾¡Ë´Ò¢1
[¿¼ÑÐ] 265Çóµ÷¼Á +8 ÁºÁºÐ£Ð£ 2026-03-17 8/400 2026-03-20 14:40 by 27µÀ¿ÆÌØ
[¿¼ÑÐ] 298-Ò»Ö¾Ô¸Öйúũҵ´óѧ-Çóµ÷¼Á +9 ÊÖ»úÓû§ 2026-03-17 9/450 2026-03-20 14:24 by ÎÞи¿É»÷111
[¿¼ÑÐ] ÄÜÔ´²ÄÁÏ»¯Ñ§¿ÎÌâ×éÕÐÊÕ˶ʿÑо¿Éú8-10Ãû +5 ÍÑÓ±¶ø³ö 2026-03-16 14/700 2026-03-20 09:30 by kkcoco25
[¿¼ÑÐ] Çóµ÷¼Á +3 °µÓ¿afhb 2026-03-16 3/150 2026-03-20 00:28 by ºÓÄÏ´óѧУÓÑ
[¿¼ÑÐ] ²ÄÁÏѧ˶318Çóµ÷¼Á +5 February_Feb 2026-03-19 5/250 2026-03-19 23:51 by 23Postgrad
[¿¼ÑÐ] ¸´ÊÔµ÷¼Á +4 z1z2z3879 2026-03-14 6/300 2026-03-19 17:18 by fei626-918
[¿¼ÑÐ] 328Çóµ÷¼Á£¬Ó¢ÓïÁù¼¶551£¬ÓпÆÑо­Àú +4 ÉúÎ﹤³Ìµ÷¼Á 2026-03-16 12/600 2026-03-19 11:10 by ÉúÎ﹤³Ìµ÷¼Á
[¿¼ÑÐ] 344Çóµ÷¼Á +6 knight344 2026-03-16 7/350 2026-03-18 20:13 by walc
[¿¼ÑÐ] ¡¾Í¬¼ÃÈí¼þ¡¿Èí¼þ£¨085405£©¿¼ÑÐÇóµ÷¼Á +3 2026eternal 2026-03-18 3/150 2026-03-18 19:09 by ²«»÷518
[¿¼ÑÐ] 085601ר˶£¬×Ü·Ö342Çóµ÷¼Á£¬µØÇø²»ÏÞ +5 share_joy 2026-03-16 5/250 2026-03-18 14:48 by haxia
[¿¼ÑÐ] 311Çóµ÷¼Á +11 ¶¬Ê®Èý 2026-03-15 12/600 2026-03-18 14:36 by ÐÇ¿ÕÐÇÔÂ
[¿¼ÑÐ] 299Çóµ÷¼Á +5 ¡÷С͸Ã÷* 2026-03-17 5/250 2026-03-18 11:49 by ¾¡Ë´Ò¢1
[¿¼ÑÐ] ÉúÎïѧ071000 329·ÖÇóµ÷¼Á +3 ÎÒ°®ÉúÎïÉúÎﰮΠ2026-03-17 3/150 2026-03-18 10:12 by macy2011
[¿¼ÑÐ] 293Çóµ÷¼Á +11 zjlµÄºÅ 2026-03-16 16/800 2026-03-18 08:10 by zhukairuo
[¿¼ÑÐ] 277µ÷¼Á +5 ×ÔÓɼå±ý¹û×Ó 2026-03-16 6/300 2026-03-17 19:26 by Àîleezz
[»ù½ðÉêÇë] ½ñÄêµÄ¹ú»ù½ðÊÇ´ò·ÖÖÆÂ𣿠50+3 zhanghaozhu 2026-03-14 3/150 2026-03-16 17:07 by ±±¾©À³ÒðÈóÉ«
[¿¼ÑÐ] 318Çóµ÷¼Á +3 Yanyali 2026-03-15 3/150 2026-03-16 16:41 by houyaoxu
[¿¼ÑÐ] 26¿¼ÑÐÒ»Ö¾Ô¸ÖйúʯÓÍ´óѧ(»ª¶«)305·ÖÇóµ÷¼Á +3 ¼ÎÄêÐÂ³Ì 2026-03-15 3/150 2026-03-15 13:58 by ¹þ¹þ¹þ¹þºÙºÙºÙ
[¿¼ÑÐ] Ò»Ö¾Ô¸¹þ¹¤´ó²ÄÁÏ324·ÖÇóµ÷¼Á +5 ãÆÐñ¶« 2026-03-14 5/250 2026-03-14 14:53 by ľ¹Ï¸à
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û