Znn3bq.jpeg
±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 5157  |  »Ø¸´: 4

jing0431

гæ (СÓÐÃûÆø)

[ÇóÖú] ÇëÎÊ£¬vasp¼ÆËãÒ»¸öKµãʱ£¬KPOINTÎļþÔõôÉèÖà ÒÑÓÐ1È˲ÎÓë

ÇëÎÊ£¬vasp¼ÆËãÒ»¸öKµãʱ£¬KPOINTÎļþÔõôÉèÖÃ
ÎÒд³É£º
KPOINTS file
0
Mohkorst-Pack
1 1 1
0 0 0
½á¹û±¨´íVERY BAD NEWS! internal error in subroutine IBZKPT:
Tetrahedron method fails for NKPT<4. NKPT =       1
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

1024247900

ľ³æ (ÕýʽдÊÖ)

KµãÈöµ½²¼ÀïÔ¨ÇøÊ±£¬Ò»¸öµãÔõô»ý·Ö£¿ÖÁÉÙÈý¸öµã°É¡£

[ ·¢×ÔСľ³æ¿Í»§¶Ë ]
ΪÁËÃÎÏë¼ÓÓÍ£¡
2Â¥2014-09-12 12:49:35
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

gaarakingBMY

Í­³æ (³õÈëÎÄ̳)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
ÄãµÄ´íÎóÓ¦¸ÃÊÇÓÉÓÚKµãÊýĿСÓÚ4£¬²»ÄÜÓÃËÄÃæÌå·¨½øÐмÆËã¡£ÉèÖÃISMEAR=0£¬ÊÔÒ»ÊÔ¡£
¶øÇÒÒ»¸ökµãÒ»°ã¾ÍÊÇGAMMAµãÁË¡£¸ñʽÈçÏ¡£
0
Gamma
1 1 1
0 0 0
3Â¥2014-09-12 14:40:53
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

jing0431

гæ (СÓÐÃûÆø)

ÒýÓûØÌû:
3Â¥: Originally posted by gaarakingBMY at 2014-09-12 14:40:53
ÄãµÄ´íÎóÓ¦¸ÃÊÇÓÉÓÚKµãÊýĿСÓÚ4£¬²»ÄÜÓÃËÄÃæÌå·¨½øÐмÆËã¡£ÉèÖÃISMEAR=0£¬ÊÔÒ»ÊÔ¡£
¶øÇÒÒ»¸ökµãÒ»°ã¾ÍÊÇGAMMAµãÁË¡£¸ñʽÈçÏ¡£
0
Gamma
1 1 1
0 0 0

ÇëÎÊ£¬Ô­°ûÓÃISMEAR=-5£¬³¬°û¸Ä³ÉISMEAR=0£¬ÓÐÓ°ÏìÂð£¿
4Â¥2014-09-12 16:26:37
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

gaarakingBMY

Í­³æ (³õÈëÎÄ̳)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

ÒýÓûØÌû:
4Â¥: Originally posted by jing0431 at 2014-09-12 16:26:37
ÇëÎÊ£¬Ô­°ûÓÃISMEAR=-5£¬³¬°û¸Ä³ÉISMEAR=0£¬ÓÐÓ°ÏìÂð£¿...

ÄÇÄã²âÊÔһϰɡ£»òÕßÎÊÎʱðÈË¡£
5Â¥2014-09-12 17:07:53
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ jing0431 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 285Çóµ÷¼Á +5 AZMK 2026-04-07 5/250 2026-04-07 18:30 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 307·Ö²ÄÁÏרҵÇóµ÷¼Á +9 Hllºú 2026-04-05 9/450 2026-04-07 16:41 by daiee
[¿¼ÑÐ] 334·Ö»úеר˶Çóµ÷¼Á +3 µ°»¨×ϲËÌÀ 2026-04-03 3/150 2026-04-07 14:49 by åÐÒ£cocoa
[¿¼ÑÐ] 297Çóµ÷¼Á +13 GENJIOW 2026-04-07 14/700 2026-04-07 12:25 by 1018329917
[¿¼ÑÐ] Ò»Ö¾Ô¸211£¬»¯Ñ§Ñ§Ë¶£¬310·Ö£¬±¾¿ÆÖصãË«·Ç£¬Çóµ÷¼Á +4 ŬÁ¦·Ü¶·112 2026-04-07 4/200 2026-04-07 10:30 by unicornone
[¿¼ÑÐ] ²ÄÁϵ÷¼Á +10 Ò»ÑùYWY 2026-04-06 10/500 2026-04-06 21:05 by lbsjt
[¿¼ÑÐ] 287Çóµ÷¼Á +3 ͨÐÅѧ˶081000 2026-04-03 4/200 2026-04-06 21:03 by going home
[¿¼ÑÐ] 26×ÔÈ»µØÀíѧ303·ÖÇóµ÷¼Á +4 Ò»Õ½³É˶°¡°¡°¡° 2026-04-06 9/450 2026-04-06 20:35 by lin-da
[¿¼ÑÐ] 385·Ö ÉúÎïѧ£¨071000£©Çóµ÷¼Á +12 qf626 2026-04-01 12/600 2026-04-06 17:36 by 52305043001
[¿¼ÑÐ] 301Çóµ÷¼Á +7 ϸ°ûÏà¹Øµ°°× 2026-04-03 7/350 2026-04-06 11:47 by lijunpoly
[¿¼ÑÐ] »¯Ñ§µ÷¼ÁÇóÖú +8 LULONG1 2026-04-03 8/400 2026-04-06 10:26 by dongzh2009
[¿¼ÑÐ] 331Çóµ÷¼Á +3 niby 2026-04-02 3/150 2026-04-04 19:56 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 0710ÉúÎïѧ336·ÖÇóµ÷¼Á +6 kiyy 2026-04-01 8/400 2026-04-04 10:10 by kiyy
[¿¼ÑÐ] 335Çóµ÷¼Á +7 ÉòÇåÁ§ 2026-04-03 7/350 2026-04-03 18:55 by lijunpoly
[¿¼ÑÐ] 266Çóµ÷¼Á +3 08µçÆø¹¤³Ì 2026-04-03 3/150 2026-04-03 14:05 by 1753564080
[¿¼ÑÐ] ¸´ÊÔµ÷¼Á +3 bvzz 2026-04-01 3/150 2026-04-03 09:47 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 312Çóµ÷¼Á +6 ССī123 2026-04-02 7/350 2026-04-03 07:32 by jsw79
[¿¼ÑÐ] Ò»Ö¾Ô¸ÉÂÎ÷ʦ·¶´óѧÉúÎïѧ317·Ö +5 1563ÈÕ¡£ 2026-04-02 5/250 2026-04-03 06:58 by ilovexiaobin
[¿¼ÑÐ] Ò»Ö¾Ô¸9³õÊÔ366 ±¾Ë«·ÇÇóµ÷¼Á +4 ÔËÆøÀ´µÃÈôÓÐËÆÎ 2026-04-02 4/200 2026-04-02 09:56 by guanxin1001
[¿¼ÑÐ] ²ÄÁϵ÷¼Á +12 Ò»ÑùYWY 2026-04-01 12/600 2026-04-02 09:15 by olim
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û