[Pw_forum] Question on occupation method!

[Eyvaz Isaev]

Hi, 

Probably, you use k-points with a shift of the origin,
i.e., say, 
8 8 8 1 1 1. But the \Gamma point is required for the
tetrahedra method. So, try N1 N2 N3 0 0 0.

By the way, the combination of 1x1x1 (and the same for
Gamma point)  and tetrahedra method is meaningless,
because for the last method at least 4 k-points are
required. Please have a look at Lehman&Taut (in
Physica Status Solidi B) and Blochl et al. (in PRB)
papers. 

Bests,
Eyvaz. 

--- ÕÅ ºé±ò <leoant21 at hotmail.com> wrote:

> Dear all:
>   When I perform a calculation on the system with
> space group R-3m and 
> choose Occupations=tetrahedra, the program cannot do
> the calculation and 
> give me the error message below: 
>      from tetrahedra:error#1
>      cannot remap grid on K-point list
> where I have tried several types of K-points, say,
> autogenerated 1*1*1, 
> 7*7*7,gamma point only. So plz tell me what's wrong.
> 
> Regards
> Hongbin Zhang
> 
>
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