[Pw_forum] nscf

[Eyvaz Isaev]

Hi,

grep Fermi *.scf.out

But if you have a semiconductor or insulator without
specifying an occupation method (and degauss, if a
smearing technique is used) the fermi energy will not
be printed, because in this case you (the program)
know  how many electron bands are occupied,
N_valence_elec/2. In this case the highest filled band
is assumed to be the Fermi level. In the case of the
tetrahedra method  used for semiconductors the Fermi
level is placed in the band gap. 

Bests,
Eyvaz.

--- "H.S.Domingos" <hsd22 at hermes.cam.ac.uk> wrote:

> Dear All,
> 
> I am sorry to insist on a naive question but I dont
> seem to be able to 
> get the numerical value printed out for the fermi
> energy. How do you do 
> that ?
> 
> 
> best regards,
> 
> Helder
> 
> 
>
=======================================================================
> |  Dr. Helder S. Domingos                           
>                  |
> |                                                   
>                  |
> | INESC Microsyst & Nanotechnol, Lisbon, P-1000
> Portugal              |
> | and                                               
>                  |
> | R&D unit for  Molecular Chemical Physics          
>                  |
> | Chemistry Department, University of Coimbra       
>                  |
>
=======================================================================
> 
> 
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