[Pw_forum] occupations from input

[xirainbow]

Dear udayagiri sai babu： *If you deal with non-metal, you can choose
"fixed".*
In metal, band structure will cross fermi level. This may result into
non-convergence of scf calculation.
*Therefore,if you deal with metal, the occupation can accelerate the
convergence.*
*But you much check the convergence of the occupation value.*

http://blog.sina.com.cn/s/blog_5f15ead20100d1ki.html
There are some convergence test result. I hope it will give you some help：）
*
*
On Sat, Sep 12, 2009 at 6:15 AM, udayagiri sai babu <udayagiri3 at gmail.com>wrote:

> Dear all
> Can somebody clearly tell me how to define occupations from input. I cant
> find much about that in this forum. The card "occupations" described in the
> example 11 for Al is not at all clear to me. What are those values mean.
> Looking forward to your help....
>
>
> --
> U.Saibabu
> PhD student,
> Deformation mechanisms modeling group,
> Materials engineering department,
> IISc Bangalore,
> India.
>
>
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>
>


-- 
____________________________________
Hui Wang
School of physics, Nankai University, Tianjin, China
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