Znn3bq.jpeg
²é¿´: 2441  |  »Ø¸´: 3
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

socool_82

Í­³æ (СÓÐÃûÆø)

[ÇóÖú] VASP¼Óµç³¡µÄ·½ÏòÎÊÌâ

Ç×ÃÇ£º

VASP¼Óµç³¡
LDIPOL=.TRUE.
IDIPOL=3
EFIELD= 0.05


0.05v/AµÄµç³¡·½ÏòÊÇÑØ×ÅZÖáÕý·½Ïò»¹ÊǸº·½ÏòÄØ£¿
»Ø¸´´ËÂ¥

» ÊÕ¼±¾ÌûµÄÌÔÌûר¼­ÍƼö

DFT¼Óµç³¡

» ²ÂÄãϲ»¶

ÄãÃ÷°×£¬È˵ÄÒ»Éú£¬¼È²»ÊÇÈËÃÇÏëÏóµÄÄÇôºÃ£¬Ò²²»ÊÇÄÇô»µ
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

1443252548

гæ (³õÈëÎÄ̳)

ÒýÓûØÌû:
3Â¥: Originally posted by yu1425404417 at 2018-08-19 18:12:39
ZÖáÕý·½Ïò

Ädz¯zÖḺ·½Ïò¼Óµç³¡Ó¦¸ÃÉèÖÃʲô²ÎÊýÄØ
4Â¥2018-11-05 17:13:56
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 4 ¸ö»Ø´ð

JP1993

½ð³æ (СÓÐÃûÆø)

Â¥Ö÷,ÎÒÒ²ÏëÖªµÀÕâ¸öÎÊÌâ,¾´Çë´Í½Ì
2Â¥2018-07-11 12:39:37
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] Çóµ÷¼ÁÍÆ¼ö +7 СÄô°®Ñ§Ï° 2026-04-14 7/350 2026-04-16 00:19 by cuisz
[¿¼ÑÐ] 296Çóµ÷¼Á +12 Íô£¡£¿£¡ 2026-04-09 13/650 2026-04-15 20:01 by ѧԱJpLReM
[¿¼ÑÐ] ͨÐŹ¤³ÌÇóµ÷¼Á£¡£¡£¡ +6 zlb770521 2026-04-14 6/300 2026-04-15 20:00 by ѧԱJpLReM
[¿¼ÑÐ] 307ÖÐÒ½¿¼Ñе÷¼Á +4 ÓÚÒÔ²ÉÞÀ 2026-04-14 4/200 2026-04-15 19:14 by ANÁ÷800
[¿¼ÑÐ] µ÷¼ÁÇóÊÕÁô +34 ¹ûÈ»ÓÐÎÒ 2026-04-10 35/1750 2026-04-15 13:05 by Î÷±±Íû¡ª·çɳ
[¿¼ÑÐ] Ò»Ö¾Ô¸Öйú¿ÆÑ§ÔºÉϺ£ÓлúËù£¬Óлú»¯Ñ§356·ÖÕÒµ÷¼Á +12 Nadiums 2026-04-09 13/650 2026-04-14 17:54 by lhj2009
[¿¼ÑÐ] ²ÄÁÏ085601µ÷¼Á +32 ºÎÈó²É123 2026-04-10 34/1700 2026-04-14 08:47 by ľľmumu¡«
[¿¼ÑÐ] Çóµ÷¼Á +3 ÎÒ°®¸ßÊý¸ßÊý°®Î 2026-04-12 3/150 2026-04-14 01:00 by Íõ¬Bè±
[¿¼ÑÐ] 0856ר˶Çóµ÷¼Á Ï£ÍûÊÇaÇøÔºÐ£ +24 ºÃºÃÐÝÏ¢ºÃ²»ºÃ 2026-04-09 27/1350 2026-04-13 22:22 by pies112
[¿¼ÑÐ] Ò»Ö¾Ô¸211 0703»¯Ñ§ 346·ÖÇóµ÷¼Á +26 ÍÁ¶¹er? 2026-04-09 29/1450 2026-04-13 15:15 by ¶À×íÃι³Ç
[¿¼ÑÐ] 0831Ò»ÂÖµ÷¼Áʧ°ÜÇóÖú +10 СÐÜî£î£_s 2026-04-11 10/500 2026-04-12 22:43 by ³¤¹­°Á
[½Ìʦ֮¼Ò] ɽ¶«Ë«·ÇԺУ¿¼ºË³¬¼¶ÎÞµ×Ïߣ¬Áìµ¼ÐÒÔÖÀÖ»ö£¬½ÌʦÔâÑê¿Ö +3 qut2026 2026-04-11 7/350 2026-04-12 20:24 by qut2026
[¿¼ÑÐ] ±¾¿ÆÄÏ·½Ò½¿Æ´óѧ Ò»Ö¾Ô¸985 ҩѧѧ˶284·Ö Çóµ÷¼Á +5 ÈõË®ÌýÎÄ 2026-04-09 5/250 2026-04-12 13:16 by shengxi123
[¿¼ÑÐ] 284Çóµ÷¼Á +11 archer.. 2026-04-09 12/600 2026-04-11 20:23 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 085410-273Çóµ÷¼Á +6 X1999 2026-04-10 6/300 2026-04-11 10:32 by Delta2012
[¿¼ÑÐ] ÖÐҩѧµ÷¼Á ³õÊÔ324 +4 Ñó¸Ê¾Õ¡¢ 2026-04-10 6/300 2026-04-11 09:41 by gong120082
[¿¼ÑÐ] 083200 305·Ö Çó¶þÂÖµ÷¼Á ²»½ÓÊÜ¿çרҵ +9 Claireyyyy 2026-04-09 10/500 2026-04-10 21:21 by Claireyyyy
[¿¼ÑÐ] ³õÊÔ261 +3 AshtÉÙ 2026-04-10 6/300 2026-04-10 16:38 by AshtÉÙ
[¿¼ÑÐ] Ò»Ö¾Ô¸»¦9£¬326ÉúÎïѧÇóÏà¹Ø×¨Òµµ÷¼Á +4 Áõīī 2026-04-09 4/200 2026-04-10 12:07 by pengliang8036
[¿¼ÑÐ] Çóµ÷¼Á ²ÄÁÏÓ빤³Ì 324·Ö ר˶ +19 ôæôæÒ»ÊéÉú 2026-04-10 21/1050 2026-04-10 11:41 by wp06
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û