24小时热门版块排行榜

>论坛更新日志 (4685)
>导师招生 (998)
>文献求助 (340)
>考研 (329)
>硕博家园 (283)
>招聘信息布告栏 (273)
>虫友互识 (273)
>考博 (238)
>博后之家 (221)
>生物材料 (143)
>找工作 (125)
>海外博后 (112)
>休闲灌水 (57)
>论文投稿 (47)
>基金申请 (36)
>教师之家 (31)

返回列表

dongdong33

新虫 (小有名气)

应助: 0 (幼儿园)
金币: 305.4
帖子: 232
在线: 81.8小时
虫号: 472038
注册: 2007-12-04
性别: MM
专业: 半导体材料

[求助] WARING：grid for Broyden might be to small

结构优化中出现WARING：grid for Broyden might be to small
采用了以下方法：
1) please have a look whether the grid for the Broyden mixing is lage enough
(WARNING: grid for Broyden might be to small in OUTCAR). If so, increase PREC and check if the error persists
2) in case you use a tetrahedron method for BZ integration your k-mesh should be large enough to fill the (I)BZ with tetrahedra completely

还是不能进解决问题
是什么原因导致的？
有什么解决方法？

我的是216个原子的超胞，INCAR 如下
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ALGO = Fast
ENCUT = 450
LREAL = A
ISMEAR = -5
NELM = 100
IBRION = 2
NSW = 150
PREC = A
EDIFF = 5E-6
EDIFFG = -0.01
GGA = 91

KPOINTS如下
auto
0
Monkhorst-Pack
4 4 4
0 0 0

回复此楼