[Pw_forum] specify occupation with k-points

[Stefano Baroni]

Dear Alexandra & Gabriele,

I know little of the details of Gabriele's answer, which I am sure is  
totally right. On top of that, I would say that there would be little  
point to use k-point sampling to describe a defect, which would  
require a supercell in any case.

Stefano

On Feb 5, 2009, at 4:07 PM, Gabriele Sclauzero wrote:

> 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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>> Pw_forum at pwscf.org
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>>
>
> -- 
>
>
> o ------------------------------------------------ o
> | Gabriele Sclauzero, PhD Student                  |
> | c/o:   SISSA & CNR-INFM Democritos,              |
> |        via Beirut 2-4, 34014 Trieste (Italy)     |
> | email: sclauzer at sissa.it                         |
> | phone: +39 040 3787 511                          |
> | skype: gurlonotturno                             |
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---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
Trieste
http://www.sissa.it/~baroni / [+39] 040 3787 406 (tel) -528 (fax) /  
stefanobaroni (skype)

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