[Pw_forum] specify occupation with k-points

[Gabriele Sclauzero]

Dear Alexandra,

alexandra.carvalho at epfl.ch wrote:
> Dear Pwscf users,
> 
> I have a shallow acceptor defect with an unpaired electron (in a  
> semiconductor)
>   that so far I have treated using smearing.
> However, to test the influence of the filling, I
> would like to set the occupation of the Kohn-Sham levels
> in the following manners:
> 
>   1 - specify that band number # is filled/empty in all the k-points;
> and
>   2 - specify that band number # is empty at gamma, but filled at all
> the other k-points

I think that you can do this only for single-k point calculations, by specifying

occupations='from_input'

in the electrons namelist and adding an input card called OCCUPATIONS at the end of your 
input file (please check Doc/INPUT_PW.txt for more info).
If you want to do it for a calculation with more than one k-poit I think you must do some 
haking within the code.
My suggestion is to search for the keyword tfixed_occ inside the PW source files to start 
with.

Good work,

GS


> 
> I would be very greatful if someone could suggest me a way of specifying this,
> since I could not find a suitable option in the manual.
> 
> Thank you for your attention.
> 
> Alexandra Carvalho
> EPFL Lausanne, Switzerland
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> 

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