±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 2387  |  »Ø¸´: 18
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

swx0789

Í­³æ (СÓÐÃûÆø)


[½»Á÷] ¡¾ÇóÖú¡¿ISMEARµÄ̽ÌÖ

ÎÒÑо¿µÄÌåϵÊÇMo-OÌåϵ£¬²»ÊôÓÚµ¼µçÌåϵ¡£°´ÊÖ²áÉϽ²Ó¦¸ÃISMEAR²»´óÓÚ0¾ÍOKÁË¡£ºò²©Ê¿ÊÖ²áÉÏÒ²½²ÁËÒ»°ã·Çµ¼ÌåµÄISMEARÉèÖÃΪ-5.ÎÒÏÖÔÚ¼ÆËãMoO2ʱ³öÏÖÁËÎÊÌ⣬ÎҾͰÑISMEARÉèÖÃΪ-2£¬µ«¼ÆËãµÄÄÜÁ¿±ÈISMEAR=-5¸ß¡£ÎÒ¿´ÊֲὲISMEAR=-5µÄÄǸöËã·¨Õë¶ÔÓÚ¶Ô³ÆÐԸߵÄÌåϵ¡£ÎÒ²»ÖªµÀÊÇÓÃ-2»¹ÊÇ-5?
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

» ÇÀ½ð±ÒÀ²£¡»ØÌû¾Í¿ÉÒԵõ½:

²é¿´È«²¿É¢½ðÌù

ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¡ï
swx0789(½ð±Ò+3): ллÄÍÐĵĻشð 2011-03-09 07:44:41
zzy870720z(½ð±Ò+1): ллָ½Ì 2011-03-29 22:25:50
ÒýÓûØÌû:
Originally posted by swx0789 at 2011-03-08 19:08:56:
Äã²»ÊÇ˵GÖÐÐĶàÒ»¸öµãÂð¡£ÄÇG 6 2 7ÊDz»ÊÇÏ൱ÓÚM 7 3 7£¿

²»ÊÇ£¬ ÎÒÊÇ˵¶Ôismear=-5£¬GÕâÒ»µã±ØÐë°üº¬¡£ÓÃÁËG±íʾ´ÓGµã¿ªÊ¼·Ö¸îkµã£¬Äǿ϶¨Êǰüº¬ÁËGµã£¬¶ÔÓÚM-H·¨ÊÇÈ¡¾öÓÚk¿Õ¼äÁ½¶ËÀ´·ÖµÄ¡£
¶øÉÏÃæÁ½¸öµÄ¹²Í¬µã¾ÍÊǰüº¬ÁËGµã£¬µ«Á½ÕßÈ¡µÄµãÊý²»Ò»Ñùѽ£¡»¹²»¶®×Ô¼º¿´ËµÃ÷ÊéÈ¥°É£¬ËµÃ÷Êé ËäÈ»ÄѶ® µ«ÊÇ¿´Á˶ÔÄã¿Ï¶¨Óкô¦
11Â¥2011-03-08 20:35:44
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 19 ¸ö»Ø´ð
¡ï ¡ï ¡ï
swx0789(½ð±Ò+1):лл²ÎÓë
zzy870720z(½ð±Ò+2): ¹ÄÀøÌÖÂÛ½»Á÷ 2011-03-07 22:20:21
ÒýÓûØÌû:
Originally posted by swx0789 at 2011-03-07 20:24:14:
ÎÒÑо¿µÄÌåϵÊÇMo-OÌåϵ£¬²»ÊôÓÚµ¼µçÌåϵ¡£°´ÊÖ²áÉϽ²Ó¦¸ÃISMEAR²»´óÓÚ0¾ÍOKÁË¡£ºò²©Ê¿ÊÖ²áÉÏÒ²½²ÁËÒ»°ã·Çµ¼ÌåµÄISMEARÉèÖÃΪ-5.ÎÒÏÖÔÚ¼ÆËãMoO2ʱ³öÏÖÁËÎÊÌ⣬ÎҾͰÑISMEARÉèÖÃΪ-2£¬µ«¼ÆËãµÄÄÜÁ¿±ÈISMEAR=-5¸ß¡£ ...

-5  ËµÃ÷ÊéÉÏ˵µÄÍÆ¼ö¾ÍÊÇ-5 ѽ£¬
−2 partial occupancies are read in from WAVECAR (or INCAR), and kept fixed throughout run.
There should be a tag
FERWE = f1 f2 f3 ....

²»ÖªÄã¼ÓÁËûÓС£-5Ö»ÊÇ˵Theonly drawback is that the methods is not variational with respect to the partial occupancies.û˵ÆäËû²»ºÃѽ

sigmaÕâ¸ö²ÎÊýÄãÒªÅäºÏ×ÅʹÓã¬sigmaÒªÊÔ
2Â¥2011-03-07 21:50:38
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

swx0789

Í­³æ (СÓÐÃûÆø)


ÒýÓûØÌû:
Originally posted by ºØÒÇ at 2011-03-07 21:50:38:
-5  ËµÃ÷ÊéÉÏ˵µÄÍÆ¼ö¾ÍÊÇ-5 ѽ£¬
−2 partial occupancies are read in from WAVECAR (or INCAR), and kept fixed throughout run.
There should be a tag
FERWE = f1 f2 f3 ....

²»ÖªÄã¼ÓÁËûÓÐ ...

ÎÒÓÃ-2ûÓÐ¼ÓÆäËû¶«Î÷
µ«ÓÃ-5¼ÆËãʱ£¬ÎÒ·¢ÏÖÎÒ¼ÆËã²»¹ýȥȥ¡£ÎÒµÄKPOINTSÉèÖÃʱ6 2 7¡£¼ÆËã²»¹ýÈ¥£¬ÌáʾµÄÊÇKµãÎÊÌâ¡£
µ±ÎÒ°ÑISMEAR¸ÄΪ-2ʱ¾ÍÄܼÆË㣬»òÕßÊÇÎÒ°Ñ6 2 7 ¸ÄΪ7 3 7Ò²ÄܼÆËã¡£ÎÒÒ²²»Çå³þ×Ô¼º¶Ô²»¶Ô¡£

[ Last edited by swx0789 on 2011-3-7 at 22:04 ]
4Â¥2011-03-07 22:02:02
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¡ï ¡ï ¡ï
swx0789(½ð±Ò+1):лл²ÎÓë
sunyang1988(½ð±Ò+2): лл½»Á÷ 2011-03-08 09:29:41
swx0789(½ð±Ò+5): ллÄãµÄÈÏÕæ»Ø¸´£¡ 2011-03-08 17:09:50
ÒýÓûØÌû:
Originally posted by swx0789 at 2011-03-07 22:02:02:
ÎÒÓÃ-2ûÓÐ¼ÓÆäËû¶«Î÷
µ«ÓÃ-5¼ÆËãʱ£¬ÎÒ·¢ÏÖÎÒ¼ÆËã²»¹ýȥȥ¡£ÎÒµÄKPOINTSÉèÖÃʱ6 2 7¡£¼ÆËã²»¹ýÈ¥£¬ÌáʾµÄÊÇKµãÎÊÌâ¡£
µ±ÎÒ°ÑISMEAR¸ÄΪ-2ʱ¾ÍÄܼÆË㣬»òÕßÊÇÎÒ°Ñ6 2 7 ¸ÄΪ7 3 7Ò²ÄܼÆËã¡£ÎÒÒ²²»Çå³þ×Ô¼º¶Ô ...

ÓÃ-5 µÄʱºòÒ»¶¨Òª°üº¬GAMMA µã£¬Èç¹ûKPOINTS ÄãÓõÄÊÇ
A
0
M
6 2 7
µÄ»°²»°üº¬
ÄãҪôÓÃ
A
0
M
5 3 7 (ÆæÊý²ÅÐÐ)
»òÕß
A
0
G
6 2 7
5Â¥2011-03-08 09:19:37
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[Óлú½»Á÷] ¸ßθßѹ·´Ó¦ÇóÖú 10+4 chibby 2026-03-25 4/200 2026-03-27 21:08 by BT20230424
[¿¼ÑÐ] 295Çóµ÷¼Á +4 1428151015 2026-03-27 5/250 2026-03-27 19:53 by JourneyLucky
[¿¼ÑÐ] 289Çóµ÷¼Á +7 ÐÂʱ´ú²ÄÁÏ 2026-03-27 7/350 2026-03-27 18:08 by arrow8852
[¿¼ÑÐ] 286Çóµ÷¼Á +8 PolarBear11 2026-03-26 8/400 2026-03-27 18:05 by yu221
[¿¼ÑÐ] Çóµ÷¼ÁÍÆ¼ö ²ÄÁÏ 304 +14 ºÉ°üµ°hyj 2026-03-26 14/700 2026-03-27 17:49 by kiokin
[¿¼ÑÐ] 283Çóµ÷¼Á£¨080500£© +4 A child 2026-03-27 4/200 2026-03-27 15:34 by XPUÀîÇì
[¿¼ÑÐ] 085600²ÄÁÏÓ뻯¹¤µ÷¼Á +10 A-¶ßÀ²ZÃÎ 2026-03-23 16/800 2026-03-27 15:13 by caszguilin
[¿¼ÑÐ] 279 ·Ö Çóµ÷¼Á +4 ˯¸öºÃ¾õ_16 2026-03-24 4/200 2026-03-27 15:05 by ×íÔÚ·çÀï
[¿¼ÑÐ] һ־Ը̫ԭÀí¹¤°²È«¹¤³Ì300·Ö£¬Çóµ÷¼Á +4 0857Çóµ÷¼Á. 2026-03-24 4/200 2026-03-27 14:03 by ¾²¾²¾²¾²¾²¾²¾²¾
[¿¼ÑÐ] »¯Ñ§308·ÖÇóµ÷¼Á +8 ÄãºÃÃ÷ÌìÄãºÃ 2026-03-23 9/450 2026-03-27 14:01 by Ñî¹âÓÚÇàÔÆ
[¿¼ÑÐ] 286Çóµ÷¼Á +4 lim0922 2026-03-26 4/200 2026-03-27 10:28 by guoweigw
[¿¼ÑÐ] 316Çóµ÷¼Á +5 ½­´Ç666 2026-03-26 5/250 2026-03-27 08:08 by hypershenger
[¿¼ÑÐ] 325Çóµ÷¼Á +5 Àî¼Îͼ¡¤S¡¤Â· 2026-03-23 5/250 2026-03-27 00:42 by wxiongid
[¿¼ÑÐ] Çóµ÷¼Á +6 °×QF 2026-03-21 6/300 2026-03-26 20:37 by fmesaito
[¿¼ÑÐ] 279Çóµ÷¼Á +6 ºìÒÂÒþ¹Ù 2026-03-21 6/300 2026-03-26 18:32 by ²»³Ôô~µÄ؈
[¿¼ÑÐ] ²ÄÁÏ¿¼ÑÐÇóµ÷¼Á +3 Dendel 2026-03-23 6/300 2026-03-26 17:51 by fmesaito
[¿¼ÑÐ] 334·Ö Ò»Ö¾Ô¸ÎäÀí-080500 ²ÄÁÏÇóµ÷¼Á +4 ÀîÀî²»·þÊä 2026-03-25 4/200 2026-03-25 21:26 by ÐÇ¿ÕÐÇÔÂ
[¿¼ÑÐ] 293Çóµ÷¼Á +7 ¼ÓÒ»Ò»¾Å 2026-03-24 7/350 2026-03-25 12:02 by userper
[¿¼ÑÐ] ²ÄÁÏ/ũҵרҵ£¬07/08¿ªÍ·¾ù¿É£¬¹ýÏß¾ÍÐÐ +3 ºÇßíŶ»í 2026-03-23 4/200 2026-03-23 22:30 by Íô£¡£¿£¡
[¿¼ÑÐ] ÇóÖú +5 ÃÎÀïµÄÎÞÑÔ 2026-03-21 6/300 2026-03-21 17:51 by ѧԱ8dgXkO
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û