[Wien] Fermi Level

[hüsnü kara]

Thank you,

Best Regards,

2014-12-02 12:52 GMT+02:00 Stefaan Cottenier <Stefaan.Cottenier at ugent.be>:

>
>  I did a scf calculation for 1000 k-points and I got a fermi level. (for
>> example, Ef=0.41000)
>> Then I run x kgen for 150000 k-points and I got a new fermi level. (for
>> example, Ef=0.48000)
>> Which fermi level should I use in the case.intrans file for transport
>> properties?
>>
>
> Neither of both (yet). You must test how your properties of interest (i.c.
> the fermi level) behave as a function of the number of k-points. Only then
> you can decide how many k-points you need in order to have the precision
> you want. Perhaps with 300000 k-points the fermi level will be 0.52
> (unlikely, yet just as an example), or perhaps with only 20000 it will have
> settled at 0.48 and stay there whichever many k-points you add.
>
> Stefaan
>
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-- 

Hüsnü Kara

Doktora Öğrencisi/ PhD Candidate
Yıldız Teknik Üniversitesi/ Yildiz Technical University
İstanbul / Turkey
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