Znn3bq.jpeg
ÉÇÍ·´óѧº£Ñó¿ÆÑ§½ÓÊܵ÷¼Á
²é¿´: 2687  |  »Ø¸´: 10
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

LR198612

Í­³æ (³õÈëÎÄ̳)

[½»Á÷] ¡¾ÇóÖú¡¿LDA+UÓÅ»¯ÎÊÌâ

±¾ÈËÀûÓÃVASPÖÐLDA+UÓÅ»¯ºó£¬¾§°ûÌå»ý±ä»¯½Ï´ó£¬ÊµÑéÖµ350Á¢·½°£×óÓÒ£¬ÓÅ»¯ºó´ïµ½390£¬ÇëÎÊÕý³£·ñ£¿ÊÇUÖµÉèÖÃÎÊÌâô£¬ÎÒÑ¡ÓõÄUÖµµÃµ½µÄ´øÏ¶ÓëʵÑéÖµ·ûºÏµÄºÜºÃ
ÎÒµÄINCAR£º
ISTART=0
ICHARG=2
PREC=Accurate
EDIFF=1e-6
EDIFFG=-0.01
ISIF=3
ISMEAR=-5
SIGMA=0.1
IBRION=2
NSW=100
LORBIT=10
ENCUT=520
LDAU=.TRUE.
LDAUTYPE=2
LDAUL=-1 2
LDAUU=0.0 3.95
LDAUJ=0.0 0.5
LDAUPRINT=2

[ Last edited by LR198612 on 2010-11-5 at 16:43 ]
»Ø¸´´ËÂ¥

» ÊÕ¼±¾ÌûµÄÌÔÌûר¼­ÍƼö

µÚÒ»Ô­Àí×ÊÁÏ»ã±à

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

LR198612

Í­³æ (³õÈëÎÄ̳)

ÒýÓûØÌû:
Originally posted by sunyang1988 at 2010-11-06 23:14:01:

+U¶Ô¾§¸ñ²ÎÊýÓ°Ïì²»´ó£¬Ö÷ÒªÊǶÔÄÜÁ¿µÄÓ°ÏìÈç̬ÃܶÈÄÜ´øµÈ¡£¾§¸ñ²ÎÊýÖ÷ÒªÓо§°ûÄÚÔ­×Ӻ˵ç×ӵľ²µç×÷Óþö¶¨µÄ
ÄãÓÐûÓÐÊÔ¹ý²»¼ÓUºÍ¸Ä±äUÖµ¼ÆË㣬°ÑËã³öÀ´µÄ½á¹û±È½ÏÒ»ÏÂ

ÊÔ¹ý£¬²»¼ÓUʱºÜÕý³££¬¼ÓUºóËæ×ÅUÔö´ó£¬±ä»¯Ô½À´Ô½´ó
7Â¥2010-11-07 10:21:24
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 11 ¸ö»Ø´ð

bingmou

½ð³æ (ÖøÃûдÊÖ)

¡ï
zxzj05(½ð±Ò+1):¸Ðл½»Á÷£¡ 2010-11-05 21:13:58
Õâ¸ö½á¹¹ºÍʵÑéÖµ²î¾àÌ«´óÁË£¬ÎÒ¾õµÃºÜ²»Õý³£ÁË
2Â¥2010-11-05 17:06:37
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

sunyang1988

ÖÁ×ðľ³æ (ÖøÃûдÊÖ)

¡ï
cenwanglai(½ð±Ò+1):лл»Ø¸´£¡ 2010-11-06 19:12:22
¹ýÓÚ²»Õý³£ÁË£¬LDAÓÅ»¯ºó¾§°ûÌå»ýÒ»°ãƫС¡£ÄãÈ·¶¨ÄãµÄÊäÈëÎļþÕýÈ·£¬³õʼ½á¹¹ºÏÀíô
ÐÄÖ®ËùÏòÎÞ¾åÎÞ»Ú
3Â¥2010-11-06 09:40:51
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

LR198612

Í­³æ (³õÈëÎÄ̳)

ÒýÓûØÌû:
Originally posted by sunyang1988 at 2010-11-06 09:40:51:
¹ýÓÚ²»Õý³£ÁË£¬LDAÓÅ»¯ºó¾§°ûÌå»ýÒ»°ãƫС¡£ÄãÈ·¶¨ÄãµÄÊäÈëÎļþÕýÈ·£¬³õʼ½á¹¹ºÏÀíô

´íÁË£¬ÊÇGGA+U£¬ÊäÈëÎļþÓ¦¸ÃûÎÊÌ⣬ͬһÖÖÎïÖÊÁíÒ»¸öÏàÒ²´æÔÚÕâ¸öÎÊÌ⣬ҲÊǾ§¸ñ²ÎÊý±äµÃºÜ´ó£¬+U¶Ô¾§¸ñ²ÎÊýÓ°Ïì´óô
4Â¥2010-11-06 22:41:41
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 291 Çóµ÷¼Á +30 »¯¹¤2026½ì±ÏÒµÉ 2026-04-09 30/1500 2026-04-13 08:52 by lhj2009
[¿¼ÑÐ] 322Çóµ÷¼Á +6 123°²¿µ 2026-04-12 13/650 2026-04-12 15:51 by 123°²¿µ
[¿¼ÑÐ] 085410 273Çóµ÷¼Á +10 X1999 2026-04-09 10/500 2026-04-12 09:24 by ÄæË®³Ë·ç
[¿¼ÑÐ] 22408µ÷¼Á315·Ö +3 zhuangyan123 2026-04-09 3/150 2026-04-12 00:25 by À¶ÔÆË¼Óê
[¿¼ÑÐ] µ÷¼Á +6 ÇàµÆ²»¸º 2026-04-09 6/300 2026-04-11 20:35 by dongdian1
[¿¼ÑÐ] Çóµ÷¼Á +6 µçÆø300Çóµ÷¼Á²» 2026-04-08 6/300 2026-04-11 20:14 by ÄæË®³Ë·ç
[¿¼ÑÐ] 087100³õÊÔ311Çóµ÷¼Á +4 ÈÎÑÅÇÙ 2026-04-09 4/200 2026-04-11 10:33 by zhq0425
[¿¼ÑÐ] 085410-273Çóµ÷¼Á +6 X1999 2026-04-10 6/300 2026-04-11 10:32 by Delta2012
[¿¼ÑÐ] 22408 352·ÖÇóµ÷¼Á0854Àà +4 ŬÁ¦µÄÏÄÄ© 2026-04-09 4/200 2026-04-11 09:57 by zhq0425
[¿¼ÑÐ] 22408µ÷¼ÁÇóÖú +7 ì±12 2026-04-09 9/450 2026-04-11 09:23 by ŶŶ123
[¿¼ÑÐ] 309Çóµ÷¼Á +14 wdhw 2026-04-10 15/750 2026-04-10 21:06 by zhouxiaoyu
[¿¼ÑÐ] 0858Çóµ÷¼Á 5+5 Gky09300550£¬ 2026-04-10 8/400 2026-04-10 19:13 by chemisry
[¿¼ÑÐ] Ò»Ö¾Ô¸¿ó´ó£¬²ÄÁϹ¤³Ìר˶314·Ö£¬0856¿Éµ÷¶¼¿ÉÒÔ +15 ÎÞи¿É»÷µÄ¾ÞÈË 2026-04-09 15/750 2026-04-10 18:10 by hmn_wj
[¿¼ÑÐ] 085404 298·ÖÇóµ÷¼Á +10 ºôÀ²ºôÀ²ºôºôºô 2026-04-10 11/550 2026-04-10 16:44 by wangy0907
[¿¼ÑÐ] 273Çóµ÷¼Á +51 ÂóС¶£µ± 2026-04-06 58/2900 2026-04-10 15:54 by jiajinhpu
[¿¼ÑÐ] µ÷¼ÁÉêÇë086000Ò»Ö¾Ô¸Î÷±±Å©ÁֿƼ¼´óѧÉúÎïÓëÒ½Ò©320·Ö-±¾¿ÆÆë³¹¤Òµ´óѧ +3 ÃÀÃÀŮʿ 2026-04-09 3/150 2026-04-10 10:31 by liuhuiying09
[¿¼ÑÐ] ²ÄÁϹ¤³Ìµ÷¼Á +12 СÁõͬѧ߹߹ 2026-04-06 13/650 2026-04-09 17:07 by luoyongfeng
[¿¼ÑÐ] 264Çóµ÷¼Á +11 ÂóС¶£µ± 2026-04-07 11/550 2026-04-08 16:05 by Ò»Ö»ºÃ¹û×Ó?
[¿¼ÑÐ] Çóµ÷¼Á +15 ÐܶþÏëÉϰ¶ 2026-04-06 15/750 2026-04-08 04:53 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] Ò»Ö¾Ô¸Î÷ÄÏ090202Çóµ÷¼Á +4 ÔÚÏßÇóÓÐѧÉÏ 2026-04-07 4/200 2026-04-07 19:47 by biomichael
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û