24小时热门版块排行榜

北京石油化工学院2026年研究生招生接收调剂公告

返回列表

当前主题已经存档。

1984mjx

应助: (幼儿园)
在线:
虫号: 629105

5.2计算能带机构

我在用5.2计算si能带结构，用pbe0计算，我的KPOINTS 这样写的：

K-points
20
Line-mode
rec
0.0 0.0 0.0 !G
0.0 0.0 0.5 !L

0.0 0.0 0.5 !L
0.5 0.5 0.0 !M

0.5 0.5 0.0 !M
0.5 0.5 0.5 !N

0.5 0.5 0.5 !N
0.0 0.0 0.0 !G

运行结果在nohup.out中出现这样的结果：

WARNING: Unable to read mpd.hosts or list of hosts isn't provided. MPI job will be run on the current machine only.
running on 2 nodes
distr:  one band on 1 nodes, 2 groups
vasp.5.2.2 15Apr09 complex
POSCAR found type information on POSCAR  Si
POSCAR found :  1 types and 8 ions
error in IBZKPT_HF: two k-points are equivalent          1       80
  this will cause problems in the HF routine
LDA part: xc-table for Pade appr. of Perdew

-----------------------------------------------------------------------------
|                                                                            |
|          W W AA RRRRR N N  II  N N GGGG !!!          |
|          W W A  A R R  NN N  II  NN N  G G  !!!          |
|          W W  A A  R R  N N  N  II  N N  N  G    !!!          |
|          W WW W  AAAAAA  RRRRR N  N N  II  N  N N  G  GGG !          |
|          WW  WW  A A  R R N NN  II  N NN  G G             |
|          W W  A A  R R  N N  II  N N GGGG !!!          |
|                                                                            |
|    Your generating k-point grid is not commensurate to the symmetry    |
|    of the lattice.  This can cause slow convergence with respect       |
|    to k-points for HF type calculations                                  |
|    suggested SOLUTIONS:                                                 |
|    ) if not already the case, use automatic k-point generation          |
|    ) shift your grid to Gamma (G) (e.g. required for hex or fcc lattice) |
|                                                                            |
-----------------------------------------------------------------------------

error in IBZKPT_HF: two k-points are equivalent          1       80
  this will cause problems in the HF routine

请大虾指点，我在以前用4.6的时候，算能带就这样写的，结果是正确的，现在却不对了，为何呀

赞一下

回复此楼

11楼2010-04-16 10:39:16

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

相关版块跳转我要订阅楼主 1984mjx 的主题更新

返回列表

最具人气热帖推荐 [查看全部]		作者	回/看	最后发表

[考研] （调剂）一志愿报考哈尔滨工业大学0857资源与环境专业378分考生 +7	狠狠加油 2026-04-05	8/400	2026-04-06 16:52 by momo皓
[考研] 277工科求调剂 +8	1915668 2026-04-04	9/450	2026-04-06 15:52 by lin-da
[考研] 288求调剂 +8	没有答案_ 2026-04-05	8/400	2026-04-06 14:11 by lqwchd
[考研] 0703化学调剂325分 +12	15771691647 2026-04-04	13/650	2026-04-06 12:00 by lijunpoly
[考研] 求调剂 +5	wos666 2026-04-03	5/250	2026-04-06 10:13 by 蓝云思雨
[考研] 生物与医药调剂 +4	十七sa 2026-04-05	4/200	2026-04-05 20:05 by lys0704
[考研] 298求调剂 +3	manman511 2026-04-05	3/150	2026-04-05 18:09 by kk112233
[考研] 313求调剂 +3	海日海日 2026-04-04	3/150	2026-04-05 07:48 by 544594351
[考研] 333求调剂 +12	wfh030413@ 2026-04-03	13/650	2026-04-04 21:02 by jj987
[考研] 一志愿沪985，326分求调剂 +3	刘墨墨 2026-04-03	3/150	2026-04-04 11:16 by 悲伤的芋头
[考研] 一志愿北京科技大学材料工程085601，求调剂 +17	cdyw 2026-04-02	18/900	2026-04-04 11:14 by w_xuqing
[考研] 求调剂，一志愿南京航空航天大学，080500材料科学与工程学硕 +10	@taotao 2026-04-03	10/500	2026-04-04 09:01 by T可可西里T
[考研] 322求调剂 +6	FZAC123 2026-04-03	6/300	2026-04-03 22:23 by 科研小专家
[考研] 一志愿中国石油大学化学工程323分求调剂 +4	化工专硕323分 2026-04-03	6/300	2026-04-03 22:12 by dongzh2009
[考研] 286求调剂 +8	lim0922 2026-04-02	8/400	2026-04-03 20:19 by rzh123456
[考研] 301求调剂 +14	A_JiXing 2026-04-01	14/700	2026-04-03 18:31 by ls刘帅
[考研] 312求调剂 +4	赊月色 2026-04-02	5/250	2026-04-03 08:21 by fangshan711
[硕博家园] 考研调剂 +5	骆驼男人 2026-04-01	5/250	2026-04-01 14:28 by syjjj0321
[考研] 材料调剂 +10	Eujd1 2026-03-31	11/550	2026-04-01 11:23 by ivanqyq
[考研] 267求调剂 +13	uiybh 2026-03-31	13/650	2026-04-01 10:25 by 探123