²é¿´: 2520  |  »Ø¸´: 10
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

g_wcai

ľ³æ (ÕýʽдÊÖ)

¿ªÐÄ

[ÇóÖú] Vasp ż¼«ÐÞÕýʱÓöµ½µÄÎÊÌ⣿£¡ ÒÑÓÐ2È˲ÎÓë

´ÓÂÛ̳Öп´µ½£¬×öż¼«ÐÞÕýÐèÒªÈý¸ö²ÎÊý£º
1¡¢LDIPOL=.TRUE.
2¡¢IDIPOL=1/2/3/4£¬1¡¢2¡¢3·Ö±æ´ú±íÈý¸ö¾§¸ñ·½Ïò£¬4´ú±íż¼«×ÓÈ«·½Ïò¼ÆË㣡
3¡¢DIPOL=Rx£¬Ry£¬Rz   Èý¸öʵÊý£¬where Rx, Ry and Rz are given in direct lattice coordinates£¡
ÎÊÌ⣺
1£©IDIPOL=4ʱ£¬ÊDz»ÊÇż¼«×ÓµÄÈý¸ö·½Ïò£¬¶¼ÓÐÐÞÕý£¿£¡
2£©where Rx, Ry and Rz are given in direct lattice coordinates£¡ÕâÀïµÄ ¡°direct lattice coordinates¡±ÓëÆ½Ê±ÎÒÃÇ˵µÄ·ÖÊý×ø±ê»òÕߵѿ¨¶û×ø±êÓÐʲô²»Í¬£¿£¡
3£©Õâ²½¼ÆËãÊDz»ÊÇÔÚ×ÔÇ¢µÄʱºò×öµÄ£¿£¡
4£©ÎªÉ¶ÎÒ°ÑÕâÈý¸ö²ÎÊý¼ÓÉÏÒÔºó£¬×ÔǢʱÊÕÁ²ºÜÂý£¬ÉõÖÁ²»ÊÕÁ²£¿£¡ÓÐûÓиĽø°ì·¨£¿£¡
ÎÒµÄ×ÔÇ¢¼ÆËãINCAR£º
ENCUT = 450
LWAVE = F   
PREC = Accurate
NELM = 100  
NPAR = 4
LREAL = Auto
ISMEAR = -5
LDIPOL = .TRUE.
IDIPOL =3
DIPOL = 0.5 0.5 0.3
LVTOT = .TRUE.
IBRION = -1  ! use conjugate-gradient minimization
NSW = 0    ! miximum number of ionic iterations
IALGO = 48
¾´Çë¸÷λ´óÉñ¶à¶àÖ¸½Ì£¿£¡
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

¹þ¹þ£¬Ð¦¿Ú³£¿ª£¡
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

g_wcai

ľ³æ (ÕýʽдÊÖ)

¿ªÐÄ

ÒýÓûØÌû:
7Â¥: Originally posted by ǰÌïÇì´Î at 2015-08-25 09:08:34
ÎҸоõÊÇż¼«ÐÞÕýÖÐÐIJ»Ì«¶Ô£¿»¹ÓУ¬ÎªÉ¶Ö®ÐÞÕýz·½Ïò£¿...

ÒòΪËãAVR POTʱ£¬Ã÷ÏÔÔÚÕæ¿Õ²ã´¦£¬ÑØz·½ÏòÓÐÒ»¸öÊÆ²î£¡
¹þ¹þ£¬Ð¦¿Ú³£¿ª£¡
9Â¥2015-08-25 09:14:50
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 11 ¸ö»Ø´ð

g_wcai

ľ³æ (ÕýʽдÊÖ)

¿ªÐÄ

×Ô¼ºÏÈ»ØÒ»Ï£¡ÎÒÔÚÂÛ̳Öп´µ½ÓÐÌû×Ó˵Rx, Ry and RzÏà¶ÔÖÊÐÄ×ø±ê£¬ÕâÀïµÄÖÊÐÄÖ¸µÄÊÇʲô£¬¶øÕâÈý¸öÊý×é³ÉµÄ×ø±ê£¨Rx£¬Ry£¬Rz£© ÓÖÊÇË­Ïà¶ÔÓÚÖÊÐĵÄ×ø±êÄØ£¿£¡
¹þ¹þ£¬Ð¦¿Ú³£¿ª£¡
2Â¥2015-08-25 08:42:52
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

g_wcai

ľ³æ (ÕýʽдÊÖ)

¿ªÐÄ

ÔÚÌû×Ó¡°¡¾ÇóÖú¡¿vaspż¼«½ÏÕý²ÎÊýÉèÖá±ÖУ¨µØÖ·£ºhttp://muchong.com/bbs/viewthread.php?tid=2852050£©Ìáµ½LDIPOL=.TRUE.£¬ÓÐÈË˵Õâ¸ö²ÎÊýÒ»¶¨ÒªÉèÖã¬ÓеÄ˵¿´Òª×öɶ£¬Èç¹û×öż¼«ÐÞÕý¿ÉÒÔ²»ÉèÖã¿ÕâÀïµ½µ×Òª²»ÒªÉèÖã¿£¡
¹þ¹þ£¬Ð¦¿Ú³£¿ª£¡
3Â¥2015-08-25 08:51:04
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ǰÌïÇì´Î

ľ³æ (ÖøÃûдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
g_wcai: ½ð±Ò+1, ¡ïÓаïÖú, лл»ØÌû 2015-08-25 08:59:54
g_wcai: ½ð±Ò+1, ¡ï¡ï¡ï¡ï¡ï×î¼Ñ´ð°¸ 2015-12-03 11:09:01
1£©IDIPOL=4ʱ£¬ÊDz»ÊÇż¼«×ÓµÄÈý¸ö·½Ïò£¬¶¼ÓÐÐÞÕý£¿£¡
ÊÇ¡­¡­µ«Ã÷ÏÔÄãÊÇ3£¬ÄãËãµÄÊǶþά²ÄÁϰɣ¿Ö»ÐÞÕýz£¿
2£©where Rx, Ry and Rz are given in direct lattice coordinates£¡ÕâÀïµÄ ¡°direct lattice coordinates¡±ÓëÆ½Ê±ÎÒÃÇ˵µÄ·ÖÊý×ø±ê»òÕߵѿ¨¶û×ø±êÓÐʲô²»Í¬£¿£¡
Õâ²»¾ÍÊÇÄǸöÐÞÕýÖÐÐÄÂð£¿
3£©Õâ²½¼ÆËãÊDz»ÊÇÔÚ×ÔÇ¢µÄʱºò×öµÄ£¿£¡
×ÔÇ¢£¬¾²Ì¬¶¼Òª°Ñ¡­¡­
4£©ÎªÉ¶ÎÒ°ÑÕâÈý¸ö²ÎÊý¼ÓÉÏÒÔºó£¬×ÔǢʱÊÕÁ²ºÜÂý£¬ÉõÖÁ²»ÊÕÁ²£¿£¡ÓÐûÓиĽø°ì·¨£¿£¡
ÄÇÄ㼫ÓпÉÄÜ»¹µÃ°ÑPOSCARÌû³öÀ´£¬²ÅÄܻشðÕâ¸öÎÊÌâ¡­¡­
³¤Ç¹Ò»ºá»¨Æ®Á㣬ËÉ·ç×·Ô°éÎÒÐС£ÎÞË«È˼äÊÀÈçÃΣ¬ÇãÆæÍòÊÀÓÀÁôÃû¡£
4Â¥2015-08-25 08:52:03
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 292Çóµ÷¼Á +3 ¶ì¶ì¶ì¶î¶î¶î¶î¶ 2026-03-25 3/150 2026-03-25 07:45 by ms629
[¿¼ÑÐ] ÉϺ£µçÁ¦´óѧ²ÄÁÏ·À»¤ÓëвÄÁÏÖØµãʵÑéÊÒÕÐÊÕµ÷¼ÁÑо¿Éú£¨²ÄÁÏ¡¢»¯Ñ§¡¢µç»¯Ñ§£¬»·¾³£© +4 ÎÒ°®Ñ§µç³Ø 2026-03-23 4/200 2026-03-25 00:59 by 1027_324
[¿¼ÑÐ] Çóµ÷¼Á£¬Ò»Ö¾Ô¸:ÄϾ©º½¿Õº½Ìì´óѧ´óѧ £¬080500²ÄÁÏ¿ÆÑ§Ó빤³Ìѧ˶£¬×Ü·Ö289·Ö +5 @taotao 2026-03-19 5/250 2026-03-24 21:07 by greychen00
[¿¼ÑÐ] ×ÊÔ´Óë»·¾³ µ÷¼ÁÉêÇë(333·Ö) +7 holy J 2026-03-21 7/350 2026-03-24 17:24 by xiaohai104
[¿¼ÑÐ] Ò»Ö¾Ô¸ÄϺ½²ÄÁÏר317·ÖÇóµ÷¼Á +5 ըѽըѽըÊíÌõ 2026-03-23 5/250 2026-03-24 16:52 by ÐÇ¿ÕÐÇÔÂ
[¿¼ÑÐ] ²ÄÁÏ292µ÷¼Á +8 éÙËÌ˼ÃÀÈË 2026-03-23 8/400 2026-03-24 16:33 by laoshidan
[²ÄÁϹ¤³Ì] Ò»Ö¾Ô¸C9²ÄÁÏÓ뻯¹¤×¨Òµ×Ü·Ö300Çóµ÷¼Á +4 Âü111 2026-03-24 5/250 2026-03-24 15:44 by ÐÇ¿ÕÐÇÔÂ
[¿¼ÑÐ] 277·ÖÇóµ÷¼Á£¬¿çµ÷²ÄÁÏ +3 ¿¼Ñе÷¼Álxh 2026-03-24 3/150 2026-03-24 13:52 by JourneyLucky
[¿¼ÑÐ] Ò»Ö¾Ô¸»ªÖÐũҵ071010£¬×Ü·Ö320Çóµ÷¼Á +5 À§À§À§À§À¤À¤ 2026-03-20 6/300 2026-03-22 17:41 by hxsm
[¿¼ÑÐ] 260Çóµ÷¼Á +3 ÖìÜÆÁÕ 2026-03-20 4/200 2026-03-22 15:12 by ÖìÜÆÁÕ
[¿¼ÑÐ] 085600²ÄÁÏÓ뻯¹¤306 +4 z1z2z3879 2026-03-21 4/200 2026-03-21 23:44 by ms629
[¿¼ÑÐ] ²ÄÁÏѧ˶301·ÖÇóµ÷¼Á +7 Liyouyumairs 2026-03-21 7/350 2026-03-21 22:31 by peike
[¿¼ÑÐ] Ò»Ö¾Ô¸ÄÏ´ó£¬0703»¯Ñ§£¬·ÖÊý336£¬Çóµ÷¼Á +3 ÊÕµ½VS 2026-03-21 3/150 2026-03-21 18:42 by ѧԱ8dgXkO
[¿¼ÑÐ] 321Çóµ÷¼Á +9 ºÎÈó²É123 2026-03-18 11/550 2026-03-20 23:19 by JourneyLucky
[¿¼ÑÐ] Ò»Ö¾Ô¸Î人Àí¹¤²ÄÁϹ¤³Ìר˶µ÷¼Á +9 Doleres 2026-03-19 9/450 2026-03-20 22:36 by JourneyLucky
[¿¼ÑÐ] 329Çóµ÷¼Á +9 ÏëÉÏѧ߹߹ 2026-03-19 9/450 2026-03-20 22:01 by luoyongfeng
[¿¼ÑÐ] Ò»Ö¾Ô¸Î÷°²½»Í¨´óѧ ѧ˶ 354Çóµ÷¼Á211»òÕß˫һÁ÷ +3 ÎÒÏëÒª¶ÁÑо¿Éú 2026-03-20 3/150 2026-03-20 20:13 by JourneyLucky
[¿¼ÑÐ] Ò»Ö¾Ô¸¼ªÁÖ´óѧ²ÄÁÏѧ˶321Çóµ÷¼Á +11 Ymlll 2026-03-18 15/750 2026-03-20 19:40 by ¶¡¶¡*
[¿¼ÑÐ] Ò»Ö¾Ô¸ÄÏÀí¹¤085701»·¾³302Çóµ÷¼ÁԺУ +3 ¿ûè÷ÎÀ¶Ó 2026-03-20 3/150 2026-03-20 19:28 by zhukairuo
[¿¼ÑÐ] ²ÄÁÏ¿¼Ñе÷¼Á +3 xwt¡£ 2026-03-19 3/150 2026-03-19 11:22 by wãåÑôw
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û