[Pw_forum] fermi energy from scf vs nscf calculations

[xirainbow]

Dear Farzad Molani:
    Is the difference big?
    Maybe you do not do the convergence test about k-mesh or encut. If all
parameters are converged, nscf will give the same fermi energy with scf.

On Tue, Apr 12, 2011 at 4:34 PM, Farzad Molani <farzad_c81 at yahoo.com> wrote:

> Hello pwscf users,
> I want to study my system by DOS calculations, I have a question about my
> result. Fermi energy  In SCF calculation is defferent from nscf calculation.
> which of them is correct?
> with the best regards.
>
> Farzad Molani,
> Ph.D Student,
> Department of Theoretical Physical Chemistry,
> K. N. Toosi University of Technology,
> Tehran, Iran.
> Tel.: 009891 4442 3308
> Tel.: 009821 2306 4280
> Fax: 009821 2285 3650
> Web: http://www.chem.kntu.ac.ir/~sjalili:/
>
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>


-- 
____________________________________
Hui Wang
School of physics, Fudan University, Shanghai, China
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