Znn3bq.jpeg
±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 5158  |  »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
[¿¼²©] ²©Ê¿ÉêÇë +3 IQwQl 2026-04-05 3/150 2026-04-07 20:31 by greychen00
[¿¼ÑÐ] 085600²ÄÁÏÓ뻯¹¤301·ÖÇóµ÷¼ÁԺУ +25 ´ÌÍ´jk 2026-04-06 26/1300 2026-04-07 15:07 by -ÃÔÁË·°¡Â·
[¿¼ÑÐ] 0854Çóµ÷¼Á +9 ºàÊÏ·¬ÇÑɳ˾ 2026-04-06 10/500 2026-04-07 14:37 by shdgaomin
[¿¼ÑÐ] 266Çóµ÷¼Á +23 ÑôÑôÍÛÈû 2026-04-01 23/1150 2026-04-07 09:49 by piklet
[¿¼ÑÐ] 287Çóµ÷¼Á +3 ͨÐÅѧ˶081000 2026-04-03 4/200 2026-04-06 21:03 by going home
[¿¼ÑÐ] Ò»Ö¾Ô¸ºÓ±±¹¤Òµ´óѧ²ÄÁϹ¤³Ì£¬³õÊÔ344Çóר˶µ÷¼Á +6 15933906766 2026-04-05 6/300 2026-04-06 13:21 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] Çóµ÷¼Á +5 chenxrlkx 2026-04-05 7/350 2026-04-06 07:54 by houyaoxu
[¿¼ÑÐ] 329Çóµ÷¼Á +17 miaodesi 2026-04-02 20/1000 2026-04-05 18:33 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 328·Öµ÷¼Á +6 ÃÅmen 2026-04-04 6/300 2026-04-05 13:40 by imissbao
[¿¼ÑÐ] 26¿¼Ñе÷¼Á0710 0860 +9 ²¹²¹²»²¹ 2026-04-03 14/700 2026-04-04 23:32 by ¹û¶³´óÍõ
[¿¼ÑÐ] 286Çóµ÷¼Á +3 ²Ýľ²»ÑÔ 2026-04-04 3/150 2026-04-04 22:40 by lbsjt
[¿¼ÑÐ] Ò»Ö¾Ô¸¶«±±´óѧ085901ÍÁľר˶345Çóµ÷¼Á +3 zxt11111 2026-04-04 3/150 2026-04-04 14:21 by ÍÁľ˶ʿÕÐÉú
[¿¼ÑÐ] ÇóÉúÎïѧרҵµ÷¼Á-332·Ö +5 ÔÆ¶äåÞÍäÖ¸ÄÏ 2026-04-04 5/250 2026-04-04 10:05 by rzh123456
[¿¼ÑÐ] ±¾¿Æ985£¬×¨Òµ0812·Ö336Çóµ÷¼Á +4 ĪĪºÜÐÐ 2026-04-03 4/200 2026-04-03 21:31 by zhq0425
[¿¼ÑÐ] 285Çóµ÷¼Á +5 AZMK 2026-04-03 8/400 2026-04-03 18:17 by AZMK
[¿¼ÑÐ] 338Çóµ÷¼Á +4 zzz£¬£¬r 2026-04-03 4/200 2026-04-03 16:39 by lijunpoly
[¿¼ÑÐ] 085501Ò»Ö¾Ô¸Ì칤´ó£¬»úеר˶Çóµ÷¼Á£¬¿ç²ÄÁÏ +3 33ÉÏ 2026-04-03 3/150 2026-04-03 14:08 by 1753564080
[¿¼ÑÐ] ²ÄÁÏ340·Öµ÷¼Á +7 ÏÄÒ¹Íí·ç_long 2026-04-02 9/450 2026-04-02 21:20 by dongzh2009
[¿¼ÑÐ] °²È«¹¤³Ì 285 Çóµ÷¼Á +3 Xinyu56 2026-04-01 4/200 2026-04-01 21:50 by ¾²¾²¾²¾²¾²¾²¾²¾
[¿¼ÑÐ] 292Çóµ÷¼Á +17 ľ³æer12138 2026-04-01 17/850 2026-04-01 21:37 by Æß¶È²»ÐÅÈÎ
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û