[Pw_forum] Fermi energy from scf calculation

[Tram Bui]

Dear Ibrahim,
   Thank you so much for your respond. I have done this with my SiC system.
however, I wasn't sure how to obtain a reasonable degauss values for SiC,
zincblend structure. I have done with couple values, 0.01 and 0.001. And I
got different results for my energy. So would you please allow me to ask
you another question regarding how one can obtain the suitable degauss
value for their material, in my case, the cubic SiC ?

Best Regards,
Tram Bui



On Thu, Oct 27, 2011 at 9:29 PM, bamidele ibrahim <bamideleibrahim at yahoo.com
> wrote:

>  Dear Tram,
>   For you to get fermi energy from your scf calculation, you need to set
> you 'occupation=smearing', and they
> the type of smearing you want to use follow with 'degauss value'. With all
> this in place you will get the fermi
> energy.
>
> Regards,
>
> Adetunji Bamidele Ibrahim
> Department of physics,University of Agriculture,
> Abeokuta, Ogun State,Nigeria.
>  ------------------------------
> *From:* Tram Bui <trambui at u.boisestate.edu>
> *To:* PWSCF Forum <pw_forum at pwscf.org>
> *Sent:* Thursday, October 27, 2011 11:05 PM
> *Subject:* [Pw_forum] Fermi energy from scf calculation
>
>  Dear Everyone,
>      I have told that the scf calculation would give out the Fermi energy,
> Ef, of a material system. I have done some nscf, relax and vc-relax
> calculations for the same material as well. I was able to obtain the Ef on
> other calculation but not on the scf calculation. would you give me some
> information on why it was the case?
>
> Regards,
>
> Tram Bui
>
> M.S. Materials Science & Engineering
> trambui at u.boisestate.edu
>
>
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-- 
Tram Bui

M.S. Materials Science & Engineering
trambui at u.boisestate.edu
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