²é¿´: 4041  |  »Ø¸´: 13
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

wang-lf09

ľ³æ (СÓÐÃûÆø)

[ÇóÖú] ¼ÆËãµÄµ¥²ãʯīϩÄÜ´øÔõôÓëÎÄÏ׵IJ»Ò»Ñù£¬ÇóÖ¸µ¼£¡ ÒÑÓÐ4È˲ÎÓë

ÎÒ²ÉÓÃͼÖг¤·½Ðνṹ¼ÆËãµ¥²ãʯīϩµÄÄÜ´ø£¬µÃµ½µÄÄÜ´øÍ¼ÈçÓÒ±ßËùʾ£¬²»ÖªµÀfermiÄܼ¶´¦ÊÇ·ñºÏÀí£¿·ÑÃ×Äܼ¶Ï±߲¿·ÖºÃÏñ»¹ËãÕý³££¬µ«ÉϱßÔõô¸Ð¾õºÜÂÒ£¬»¹²»Æ½»¬£¬ÊÇʲôԭÒòÄØ£¿
ÁíÍâÎÒÓÃvasp_band.exeÈí¼þ´¦ÀíµÄEIGENVALµÃµ½band.bat£¬Ã»±ðµÄ£¬µ«ÎÄÏ×ÖÐkµãÊúÖ±ÏßÊÇÔõô»­µÄ£¿Çó¸÷λ³æÓѰïæ£¬Ð»Ð»£¡

¼ÆËãµÄµ¥²ãʯīϩÄÜ´øÔõôÓëÎÄÏ׵IJ»Ò»Ñù£¬ÇóÖ¸µ¼£¡
Gr+Bd.jpg
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹ØÉ̼ÒÍÆ¼ö: (ÎÒÒ²ÒªÔÚÕâÀïÍÆ¹ã)

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

jpchou

ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï
liliangfang: ½ð±Ò+1, лл½»Á÷ 2014-06-29 17:56:44
Fermi level ÒÔÉÏ
Ì«ßhµÄµØ·½~¾Í²»ÒªÌ«ÕJÕæÁË
ÄÇÊÇ unoccupied states (excited states)
NBANDS ½o¶à~Ëü¾Í•þ±ÈÝ^ƽ»¬
NABNDS ½oÉÙ~¾Í•þÏñÄã¿´µ½µÄ~¶¶„ӵĺ܅–º¦
Fermi ÒÔÉÏ 1~2 eV ƒÈµÄ¾€¿ÉÄÜ߀ÓÐ…¢¿¼ƒrÖµ
ÔÙÉÏÈ¥¾Í²»ÐÐÁË (ÐèÒªºÜ¶àºÜ¶àµÄ Bands)
6Â¥2014-06-27 16:10:51
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 14 ¸ö»Ø´ð

wmy8802217

ľ³æ (ÕýʽдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï
franch: ½ð±Ò+1, лл»ØÌû½»Á÷¡£¡£¡£ 2014-07-08 20:40:02
¿´¿´ÄãµÄÊäÈëÎļþ£¿
Äý¾Û̬ÀíÂÛÓë¼ÆËãÎïÀí
3Â¥2014-06-26 13:15:51
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ipip135

Í­³æ (³õÈëÎÄ̳)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï
franch: ½ð±Ò+2, лл»ØÌû½»Á÷¡£¡£¡£ 2014-07-08 20:40:07
KPOINTSÓÐô£¿¹À¼ÆÓ¦¸ÃÊÇÕâ¸öµÄÎÊÌ⣬ûÓÐʹÓÃlineģʽ£¿
4Â¥2014-06-27 08:30:19
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

wang-lf09

ľ³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
4Â¥: Originally posted by ipip135 at 2014-06-27 08:30:19
KPOINTSÓÐô£¿¹À¼ÆÓ¦¸ÃÊÇÕâ¸öµÄÎÊÌ⣬ûÓÐʹÓÃlineģʽ£¿

ʹÓõÄÊÇlineģʽ£¬kµãÉèÖÃÈçÏ£º
k-points along high symmetry lines
10
Line-mode
rec
0.5   0.0   0.0  
0.0   0.0   0.0

0.0   0.0   0.0
0.0   0.0   0.5

0.0   0.0   0.5
0.5   0.5   0.5

0.5   0.5   0.5
0.0   0.5   0.5

0.0   0.5   0.5
0.0   0.5   0.0

0.0   0.5   0.0
0.5   0.5   0.0
5Â¥2014-06-27 10:00:47
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[»ù½ðÉêÇë] ½ñÌìÎñί»á¿ªÍêÁË£¬Ã÷Ìì³ö½á¹ûÂð +13 angus9576 2026-08-25 13/650 2026-08-25 18:24 by miguan3344
[»ù½ðÉêÇë] 2026¹ú×ÔÈ»º¯ÆÀ·Ñµ½ÕË +20 ÑòÑü°å 2026-08-21 23/1150 2026-08-25 16:34 by zsna
[»ù½ðÉêÇë] ÔÚ¼á±ù»¹¸Ç×ű±º£µÄʱºò£¬ÎÒ¿´µ½ÁËÅ­·ÅµÄ÷»¨¡£ +6 ziyangfang 2026-08-25 8/400 2026-08-25 16:28 by ±¦±´µÄÖí
[»ù½ðÉêÇë] ½ñÈÕ²»·Å°ñ£¿Íø´«¹ú×ÔȻԤ¼Æ 8 Ô 27 Èտɲé½á¹û +17 ҽѧÀÏÄк¢ 2026-08-20 22/1100 2026-08-25 15:36 by ҽѧÀÏÄк¢
[»ù½ðÉêÇë] ʲôʱºò¿ª½±£¿ +12 CrisMessi 2026-08-18 13/650 2026-08-25 14:40 by ZJTJZ
[»ù½ðÉêÇë] ÈËÆø²»ÐÐÁË +11 fansofjerry 2026-08-21 11/550 2026-08-25 11:04 by ¹Â¶ÀµÄÓ¢ÐÛ6
[»ù½ðÉêÇë] 2026ÄêµÄ¹ú¼ÒÉç¿Æ»ù½ðÏîĿͨѶÆÀÉóµÄйæÔòÓëж¯Ïò¡¢ÐÂÌôÕ½ +5 process2012 2026-08-23 7/350 2026-08-25 09:42 by huixian257
[»ù½ðÉêÇë] ½ñÌì»ù½ð»á³ö½á¹ûÂð£¿20260819 +17 kkkl_v 2026-08-19 18/900 2026-08-25 09:41 by windflowerwy
[»ù½ðÉêÇë] ÎÒÃæÉÏÍêµ°ÁË +13 ÇÒÌý»¢Ð¥ 2026-08-20 14/700 2026-08-25 09:10 by mrkang
[»ù½ðÉêÇë] Ö»ÓÐÿÄêÕâÖÖʱºòÀ´¹ä¹äСľ³æ +25 yaoyewhu2008 2026-08-20 27/1350 2026-08-25 08:01 by Equinoxhua
[»ù½ðÉêÇë] Ã÷ÌìÓ¦¸Ã¿É²éÁË£¡£¿ +5 chengyan1220 2026-08-23 5/250 2026-08-24 23:28 by ÎÒ4´ó°×²Ë
[»ù½ðÉêÇë] ½¨Òé»ù½ð·¢²¼Ìáǰ¸ø³öÃ÷È·µÄʱ¼äµã +13 kulium 2026-08-21 16/800 2026-08-24 16:27 by superceng
[»ù½ðÉêÇë] ÈÃÎÒÖÐÒ»¸öÃæÉϰɣ¡ +13 ´óƼ1987 2026-08-20 16/800 2026-08-24 10:23 by ̫ɵÁË
[»ù½ðÉêÇë] ¿ÆÑй¶ùÌ«ÄÑÁË +18 ÎÒ4´ó°×²Ë 2026-08-20 19/950 2026-08-24 09:47 by ¿­¶÷¹ãÊ¢´ß»¯·ÖÎ
[»ù½ðÉêÇë] ½ñÌì·Å°ñÂ𣿠+15 ²¼²¼ºÍÒ»¶þ 2026-08-19 16/800 2026-08-23 09:55 by ÕÅ´ºÉú
[»ù½ðÉêÇë] ʱ¼ä´Á½ñÌ죬20ºÅ±äÁË +5 archvillain 2026-08-20 5/250 2026-08-22 06:12 by hui_daxiao
[»ù½ðÉêÇë] ¿´À´½ñÌì²»»á·Å°ñÁË£¿ +8 chengyan1220 2026-08-21 11/550 2026-08-21 17:52 by dcqxinyang
[»ù½ðÉêÇë] ʱ¼ä´ÁÓÖ±äÁË +13 wuchongjun 2026-08-20 19/950 2026-08-21 17:21 by ×Ïɼ´¼
[»ù½ðÉêÇë] Ó¦¸ÃÊÇÏÂÖÜÈý26ÈÕ¹«²¼Á˰ɣ¿ +4 ¹þ¹þ¸ò£¿ 2026-08-21 4/200 2026-08-21 10:58 by Vivilian
[»ù½ðÉêÇë] »ù½ð°¡»ù½ð +4 longfie172 2026-08-20 4/200 2026-08-21 08:58 by mark mao
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û