Znn3bq.jpeg
²é¿´: 948  |  »Ø¸´: 2

liuhongge1

ľ³æ (СÓÐÃûÆø)

[½»Á÷] ¡¾ÇóÖú¡¿nudged elastic band ÔÚCASTEPÀïÔõôʵÏÖ

¿´ÁËһƪÎÄÏ×£¬ÆäÖнéÉܵļÆËãÓõÄÈí¼þÊÇCASTEP£¬ÎÄÖÐÌáµ½ÓÃnudged elastic band(NEB)·½·¨¼ÆËãÁËÇâÆø·Ö½âµÄ·´Ó¦Â·¾¶¡£ÏëÎÊÏÂÊÇÔõô×öµÄ£¬ºÃÐÄÈ˸øÖ¸µãÏÂŶ£¬O(¡É_¡É)O~
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

awmc2008

ÖÁ×ðľ³æ (ÎÄ̳¾«Ó¢)

ѧϰÕß

¡ï
zxzj05(½ð±Ò+1):¸Ðл½»Á÷£¡ 2010-11-05 21:03:07
Ò²ÏëÖªµÀ¡£Ìý´´ÌÚ¹«Ë¾µÄ²©Ê¿Ëµ¿ÉÒÔ×ö¡£
xuexizhe
2Â¥2010-11-05 20:33:05
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

lishufei

½ð³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
Originally posted by liuhongge1 at 2010-11-05 12:12:14:
¿´ÁËһƪÎÄÏ×£¬ÆäÖнéÉܵļÆËãÓõÄÈí¼þÊÇCASTEP£¬ÎÄÖÐÌáµ½ÓÃnudged elastic band(NEB)·½·¨¼ÆËãÁËÇâÆø·Ö½âµÄ·´Ó¦Â·¾¶¡£ÏëÎÊÏÂÊÇÔõô×öµÄ£¬ºÃÐÄÈ˸øÖ¸µãÏÂŶ£¬O(¡É_¡É)O~

CASTEPÄÜʵÏÖNEB Âð£¿ÎÒ¿´dmolºÃÏñÄÜʵÏÖnebµ«ÎÒÔõôҲµÃ²»µ½Ò»¸öÐ鯵¡£ºÜÊÇ»³Òɰ¡£¬¼´Ê¹µÃµ½Ò»¸öÐ鯵£¬ts-optºóλÖñ仯ҲºÜ´ó£¬ÔÚ×öts-comfiramation»á³öÀ´n¶àµÄÏߣ¬¸ù±¾¾Í²»ÊÇÒ»¸ö·¾¶°¡¡£ºÜÊÇÓôÃÆ¡£
3Â¥2010-12-06 21:56:57
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ liuhongge1 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] Çóµ÷¼Á +3 ÕÅ·¬ÇѲ»³´µ° 2026-04-10 3/150 2026-04-10 16:10 by °ÂÌØÂüµÄС¹ÖÊÞ
[¿¼ÑÐ] »úе»¹Óл¹ÓÐÃû¶îÂð£¿Ì«ÄÑÁË +6 ЦЦԬ 2026-04-10 6/300 2026-04-10 11:54 by ¸ßά´º
[¿¼ÑÐ] 0858Çóµ÷¼Á 5+5 Gky09300550£¬ 2026-04-10 7/350 2026-04-10 11:37 by may_ÐÂÓî
[¿¼ÑÐ] Çóµ÷¼Á +11 ôæôæÒ»ÊéÉú 2026-04-09 13/650 2026-04-10 10:27 by liuhuiying09
[¿¼ÑÐ] Çóµ÷¼Á +15 ÕÅzic 2026-04-05 16/800 2026-04-10 08:12 by kangsm
[¿¼ÑÐ] 070300»¯Ñ§Ñ§Ë¶311·ÖÇóµ÷¼Á +12 Áº¸»¹óÏÕÖÐÇó 2026-04-04 14/700 2026-04-10 08:07 by kangsm
[¿¼ÑÐ] 086003µ÷¼ÁÇóÖú +19 ËÕß®Íò 2026-04-09 20/1000 2026-04-09 20:48 by bljnqdcc
[¿¼ÑÐ] 085501»úеר˶ 302·Ö ²»ÌôרҵÇóµ÷¼Á +5 Íôij. 2026-04-09 5/250 2026-04-09 15:38 by ½¯ð©Óí
[¿¼ÑÐ] 327Çóµ÷¼Á +10 Xxjc1107. 2026-04-06 11/550 2026-04-09 01:21 by lature00
[¿¼ÑÐ] ²ÄÁϵ÷¼Á +14 Ò»ÑùYWY 2026-04-06 14/700 2026-04-08 23:00 by Öí»á·É
[¿¼ÑÐ] Ò»Ö¾Ô¸211£¬0703»¯Ñ§305·ÖÇóµ÷¼Á +20 ÑÏÎ÷Î÷Ï· 2026-04-06 26/1300 2026-04-08 22:12 by ¿­¿­Òª±ä˧
[¿¼ÑÐ] 285Çóµ÷¼Á +7 ¶ñ·¨´ó¶þµÄÆøÎ¶ß 2026-04-05 10/500 2026-04-08 14:34 by zhq0425
[¿¼ÑÐ] Çóµ÷¼Á Ò»Ö¾Ô¸Î÷ÄϽ»Í¨´óѧ085701»·¾³¹¤³Ì 282·Ö +15 ¶à¶à°®³Ôºº±¤ 2026-04-04 16/800 2026-04-08 11:39 by i_cooler
[¿¼ÑÐ] 265Çóµ÷¼Á +19 Сľ³æ085600 2026-04-06 21/1050 2026-04-08 10:38 by ÄæË®³Ë·ç
[¿¼ÑÐ] 081200-11408-276ѧ˶Çóµ÷¼Á +5 ´Þwj 2026-04-05 5/250 2026-04-06 15:40 by lin-da
[¿¼ÑÐ] Ò»Ö¾Ô¸Î人Àí¹¤´óѧ080200»úе¹¤³Ì308·Ö£¬Çóµ÷¼Á +4 ÖÕ²»ËÆ´Óǰ 2026-04-05 4/200 2026-04-06 11:46 by ¿¼ÑÐѧУÕеãÈË
[¿¼ÑÐ] 295Çóµ÷¼Á +8 FZAC123 2026-04-03 8/400 2026-04-05 17:46 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 288Çóµ÷¼Á£¬Ò»Ö¾Ô¸»ªÄÏÀí¹¤´óѧ071005 +6 ioodiiij 2026-04-04 6/300 2026-04-05 10:09 by guoweigw
[¿¼ÑÐ] 283·ÖÇóµ÷¼Á +7 СÄô°®Ñ§Ï° 2026-04-03 7/350 2026-04-04 21:51 by hemengdong
[¿¼ÑÐ] 292Çóµ÷¼Á +11 2022080213 2026-04-04 13/650 2026-04-04 18:38 by macy2011
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û