Znn3bq.jpeg
ÉÇÍ·´óѧº£Ñó¿ÆÑ§½ÓÊܵ÷¼Á
²é¿´: 5167  |  »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] 296Çóµ÷¼Á +10 Íô£¡£¿£¡ 2026-04-09 11/550 2026-04-15 09:17 by fenglj492
[¿¼ÑÐ] 085500Çóµ÷¼Á²ÄÁÏ +11 Ò×11122 2026-04-09 11/550 2026-04-14 17:59 by lhj2009
[¿¼ÑÐ] 08¹¤Ñ§ 309·ÖÇóµ÷¼Á +12 Yin DY 2026-04-08 12/600 2026-04-14 17:49 by lhj2009
[¿¼ÑÐ] »¯Ñ§070300 Çóµ÷¼Á +23 ¹þ¹þ¹þ^_^ 2026-04-12 23/1150 2026-04-14 16:30 by zhouxiaoyu
[¿¼ÑÐ] 279ѧ˶ʳƷרҵÇóµ÷¼ÁԺУ 20+6 ¹Â¶ÀµÄÀǰ®³ÔÑò 2026-04-12 28/1400 2026-04-14 15:44 by zs92450
[¿¼ÑÐ] Ò»Ö¾Ô¸»¦9£¬326ÇóÉúÎïѧµ÷¼Á +10 Áõīī 2026-04-13 10/500 2026-04-14 15:16 by zs92450
[¿¼ÑÐ] Ò»Ö¾Ô¸ÖÐÄÏ´óѧ 0855 »úе 286 Çóµ÷¼Á +11 ²»»á³ÔÈâ 2026-04-12 11/550 2026-04-13 21:59 by bljnqdcc
[¿¼ÑÐ] 293Çóµ÷¼Á +16 ÎÒ°®¸ßÊý¸ßÊý°®Î 2026-04-12 18/900 2026-04-13 21:47 by ѧԱJpLReM
[»ù½ðÉêÇë] 2026 WRÇà°Î +3 ¶¬ÈÕÑô¹âCAS 2026-04-09 6/300 2026-04-13 18:40 by liuchb715
[¿¼ÑÐ] ÉúÎïѧµ÷¼Á£¬Ò»Ö¾Ô¸Î÷ÄÏ´óѧ348£¬TopÆÚ¿¯Ò»Çø¶þ×÷¡¢¶þÇøÈý×÷£¬ÈýµÈ½±Ñ§½ðÈý´Î +5 candyyyi 2026-04-09 5/250 2026-04-13 09:02 by ¿Éµ­²»¿ÉÍü
[˶²©¼ÒÔ°] ÐÂÒ»´úµç×ÓÐÅÏ¢294Çóµ÷¼Á ²»ÌôѧУ +7 Ytyt11 2026-04-09 8/400 2026-04-12 16:57 by ajpv·çÀ×
[¿¼ÑÐ] ±¾¿ÆÄÏ·½Ò½¿Æ´óѧ Ò»Ö¾Ô¸985 ҩѧѧ˶284·Ö Çóµ÷¼Á +5 ÈõË®ÌýÎÄ 2026-04-09 5/250 2026-04-12 13:16 by shengxi123
[¿¼ÑÐ] 0854µ÷¼Á +12 ³¤¹­°Á 2026-04-09 13/650 2026-04-12 09:56 by ÄæË®³Ë·ç
[¿¼ÑÐ] 280Çóµ÷¼Á +7 ÙâÙâÒ¹Ò¹ 2026-04-09 10/500 2026-04-12 00:33 by À¶ÔÆË¼Óê
[¿¼ÑÐ] µ÷¼Á +6 ÇàµÆ²»¸º 2026-04-09 6/300 2026-04-11 20:35 by dongdian1
[¿¼ÑÐ] 270Çóµ÷¼Á +14 ÑîÀÖ369 2026-04-11 14/700 2026-04-11 20:16 by À¶ÔÆË¼Óê
[¿¼ÑÐ] µ÷¼Á +5 ÎĵÀÐÇ̨ 2026-04-11 5/250 2026-04-11 15:01 by ¿­¿­Òª±ä˧
[¿¼ÑÐ] 085410-273Çóµ÷¼Á +6 X1999 2026-04-10 6/300 2026-04-11 10:32 by Delta2012
[¿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] ±¾¿ÆÎ÷¹¤´ó 0856 324Çóµ÷¼Á +10 wysyjs25 2026-04-09 11/550 2026-04-10 08:37 by 5268321
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û