Znn3bq.jpeg
±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 809  |  »Ø¸´: 10
µ±Ç°Ö÷ÌâÒѾ­´æµµ¡£
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

405963512

Í­³æ (ÕýʽдÊÖ)

[½»Á÷] ¡¾ÇóÖú¡¿°´Õâ¸öÒªÇóÔõôÓÅ»¯£¿

ÕâÊÇÎÒ¿´µÄһƪÎÄÏ×µÄÒ»²¿·Ö£¬°´ÕÕËûµÄÒªÇó£¬ÔÚvasp4.6ÖУ¬Ó¦¸ÃÔõôÉèÖã¬Çó´ó¼Ò°ïæָ³ö¡£
keeping the two transversal dimensions fixed, in order
to maintain the lateral separation between adjacent replicas. For
this optimization, we did total-energy and force calculations at a
number of selected lattice parameters by relaxing all the atomic
coordinates until the forces on all atoms were smaller than 300
meV/Å for each selected lattice constant. The optimal a0 values
(Table 1) derive from the quadratic fitting of the total energy profile
as a function of the lattice parameter and estimation of the total
energy minimum
ÎÄÖÐÌáµ½£¬Òª¹Ì¶¨Á½¸öÖáµÄ³¤¶È£¬ÓÅ»¯µÚÈý±ß£¬Õâ¸ö¸ÃÔõô²Ù×÷°¡£¿Ð»Ð»¡£ÊÇÕý½»¾§Ïµ¡£
ÎÒ¸Õѧ²»¾Ã£¬Ï£Íû´ó¼Ò¶à˵¼¸¾ä£¬¸øÎÒÕâ¸ö³õѧÕß½²µÄÇå³þЩ¡£
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

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

wuchenwf

ÈÙÓþ°æÖ÷ (Ö°Òµ×÷¼Ò)

¡ï
zxzj05(½ð±Ò+1,VIP+0):3Q!~ ¹ÄÀøÌÖÂÛ£¡ 10-20 20:53
ÒýÓûØÌû:
Originally posted by zdd2008 at 2009-10-15 22:58:



ͬÒ⣡µ«Êǹ̶¨Á½¸ö±ß£¬¶øÓÅ»¯Ò»¸ö±ßÓ¦¸ÃÊÇ¿ÉÒԵģ¡£¡£¡Â¥Ö÷µÄÎÊÌâÓ¦¸Ã¿ÉÒÔ½â¾öµÄ£¡£¡ºÇºÇ£¡
Â¥Ö÷˵µÄÔ­×ÓλÖÃÎÒÈÏΪ²»Òª¹Ì¶¨£¡ÒòΪ×öÕâÑùµÄ½á¹¹ÓÅ»¯£¡»¹ÊdzÚÔ¥Ô­×ÓλÖõĺ㬰Ѿ§¸ñÖеÄÄÚÓ¦Á¦ÊͷųöÀ´£¡ºÇ ...

ͬÒ⣬ÆäʵÎÒÃÇË㵯ÐÔ³£Êý¾ÍÊÇÕâô¸ãµÄ£¬
6Â¥2009-10-16 08:43:38
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 11 ¸ö»Ø´ð

wuchenwf

ÈÙÓþ°æÖ÷ (Ö°Òµ×÷¼Ò)

¡ï ¡ï
405963512(½ð±Ò+1,VIP+0): 10-15 21:01
aylayl08(½ð±Ò+1,VIP+0):¸ÐлÄúµÄ½â´ðÌÖÂÛ 10-15 22:08
¶ÔÓÚ vaspÀ´Ëµ£¬ÎÞ·¨×Ô¶¯¹Ì¶¨Ò»¸ö±ßÓÅ»¯ÁíÍâÁ½¸ö±ß£¬ÕâÒ²¾ÍÊÇΪʲôºÜÉÙÓÐÈËÓÃvasp×öµ¥Ïò¼ÓÔØµÄÔ­Òò
2Â¥2009-10-15 19:45:40
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

405963512

Í­³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
Originally posted by wuchenwf at 2009-10-15 19:45:
¶ÔÓÚ vaspÀ´Ëµ£¬ÎÞ·¨×Ô¶¯¹Ì¶¨Ò»¸ö±ßÓÅ»¯ÁíÍâÁ½¸ö±ß£¬ÕâÒ²¾ÍÊÇΪʲôºÜÉÙÓÐÈËÓÃvasp×öµ¥Ïò¼ÓÔØµÄÔ­Òò

Êǹ̶¨Á½¸ö±ß£¬ÓÅ»¯µÚÈý¸ö±ß£¬ÄÇÎÒÏëÖªµÀÊÇ·ñ¿ÉÒÔÀí½âΪ¹Ì¶¨ÕâÁ½¸öÖáÉϵÄÔ­×Ó×ø±êÄØ£¿ÔÚPOSCARÓÃselectÑ¡Ï
3Â¥2009-10-15 21:02:17
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zdd2008

½ð³æ (Ö°Òµ×÷¼Ò)

¡ï ¡ï ¡ï
wuchenwf(½ð±Ò+2,VIP+0):¸ÐлÄúµÄ½â´ðÌÖÂÛ 10-16 08:42
405963512(½ð±Ò+1,VIP+0): 10-16 10:19
ÒýÓûØÌû:
Originally posted by wuchenwf at 2009-10-15 19:45:
¶ÔÓÚ vaspÀ´Ëµ£¬ÎÞ·¨×Ô¶¯¹Ì¶¨Ò»¸ö±ßÓÅ»¯ÁíÍâÁ½¸ö±ß£¬ÕâÒ²¾ÍÊÇΪʲôºÜÉÙÓÐÈËÓÃvasp×öµ¥Ïò¼ÓÔØµÄÔ­Òò

ͬÒ⣡µ«Êǹ̶¨Á½¸ö±ß£¬¶øÓÅ»¯Ò»¸ö±ßÓ¦¸ÃÊÇ¿ÉÒԵģ¡£¡£¡Â¥Ö÷µÄÎÊÌâÓ¦¸Ã¿ÉÒÔ½â¾öµÄ£¡£¡ºÇºÇ£¡
Â¥Ö÷˵µÄÔ­×ÓλÖÃÎÒÈÏΪ²»Òª¹Ì¶¨£¡ÒòΪ×öÕâÑùµÄ½á¹¹ÓÅ»¯£¡»¹ÊdzÚÔ¥Ô­×ÓλÖõĺ㬰Ѿ§¸ñÖеÄÄÚÓ¦Á¦ÊͷųöÀ´£¡ºÇºÇ£¡

[ Last edited by zdd2008 on 2009-10-15 at 23:01 ]
4Â¥2009-10-15 22:58:26
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 0703»¯Ñ§µ÷¼Á 348·Ö +10 °¦ÎÒ³¬ÕæÃ»ÕÐÁË 2026-04-06 10/500 2026-04-08 00:45 by JourneyLucky
[¿¼ÑÐ] Ò»Ö¾Ô¸211£¬0703»¯Ñ§305·ÖÇóµ÷¼Á +13 ÑÏÎ÷Î÷Ï· 2026-04-06 15/750 2026-04-08 00:38 by JourneyLucky
[¿¼ÑÐ] ²ÄÁÏ307·ÖÇó´óÀÐ×éÊÕÁô +6 Hllºú 2026-04-07 6/300 2026-04-07 23:06 by jp9609
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤×¨Ë¶306·ÖÕÒºÏÊʵ÷¼Á +20 ²×º£ÇáÖÛe 2026-04-06 20/1000 2026-04-07 22:54 by À´¿´Á÷ÐÇÓê10
[¿¼ÑÐ] 285Çóµ÷¼Á +6 AZMK 2026-04-07 6/300 2026-04-07 20:13 by shanqishi
[¿¼ÑÐ] ¸´ÊÔµ÷¼Á +9 ´ºÈÕÀ´ÐÅ- 2026-04-03 9/450 2026-04-07 15:17 by ¾¡Ë´Ò¢1
[¿¼ÑÐ] 081700£¬311£¬Çóµ÷¼Á +17 ¶¬Ê®Èý 2026-04-04 18/900 2026-04-07 12:50 by Sammy2
[¿¼ÑÐ] 266Çóµ÷¼Á +23 ÑôÑôÍÛÈû 2026-04-01 23/1150 2026-04-07 09:49 by piklet
[¿¼ÑÐ] 277¹¤¿ÆÇóµ÷¼Á +10 1915668 2026-04-04 11/550 2026-04-06 23:53 by ÐÄæÂÒâ±±
[¿¼ÑÐ] ²ÄÁϵ÷¼Á +5 СÁõͬѧ߹߹ 2026-04-06 5/250 2026-04-06 18:34 by sherry_1901
[¿¼ÑÐ] 318Çóµ÷¼Á +12 ykyhsa 2026-04-05 14/700 2026-04-06 17:46 by fuyu_
[¿¼ÑÐ] Çóµ÷¼Á +10 chenxrlkx 2026-04-05 10/500 2026-04-06 11:31 by Öí»á·É
[¿¼ÑÐ] »¯Ñ§357·Ö£¬¿¼Ñе÷¼Á +11 .Starry. 2026-04-04 12/600 2026-04-06 06:28 by houyaoxu
[¿¼ÑÐ] »¯Ñ§0703-Ò»Ö¾Ô¸211-338·ÖÇóµ÷¼Á +8 vants 2026-04-05 8/400 2026-04-06 06:17 by houyaoxu
[¿¼ÑÐ] 313Çóµ÷¼Á +3 º£ÈÕº£ÈÕ 2026-04-04 3/150 2026-04-05 07:48 by 544594351
[¿¼ÑÐ] 0835ѧ˶299Çóµ÷¼Á 08´óÀà¿É½ÓÊÜ +5 useryy 2026-04-03 5/250 2026-04-04 20:07 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 368Çóµ÷¼Á +5 ½ñ»ªÏ° 2026-04-03 7/350 2026-04-04 18:47 by imissbao
[¿¼ÑÐ] 22408£¬264Çóµ÷¼Á +3 ywh729 2026-04-03 4/200 2026-04-04 11:04 by ywh729
[¿¼ÑÐ] 320µ÷¼Á +4 ũҵ¹¤³ÌÓëÐÅÏ¢¼ 2026-04-03 4/200 2026-04-03 21:40 by lbsjt
[¿¼ÑÐ] 293Çóµ÷¼Á +5 ĩδmm 2026-04-02 6/300 2026-04-03 15:20 by Íõ±£½Ü33
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û