[Pw_forum] occupations from input

[udayagiri sai babu]

Dear Xirainbow
If i have to write occupations from input for say for Cr (nbnd=12) how does
my occupations card look like


On Sat, Sep 12, 2009 at 11:59 AM, xirainbow <nkxirainbow at gmail.com> wrote:

> 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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>


-- 
U.Saibabu
PhD student,
Deformation mechanisms modeling group,
Materials engineering department,
IISc Bangalore,
India.
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