[Wannier] occupation of Wannier function

[Nicolas Lorente]

On 03/04/13 19:49, Ivo Souza wrote:
>> Can we get the occupation number of wannier function through this Wannier90 code?
> At present the code does not provide that information. I can think of a
> couple of ways in which this could be done:
>
> (i) Calculate the DOS projected onto the desired WF, and integrate up
> to the Fermi level. The calculation of the orbital-projected DOS will be
> included in the next release of wannier90.
>
> (ii) Calculate the BZ average of the occupation matrix in the Wannier
> gauge [see Eqs. 16 and 23 of PRB 85, 014435 (2012) for the definition].
> The orbital occupations are given by the diagonal elements.
>
>     Best,
>
>     Ivo
> _______________________________________________
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> Wannier at quantum-espresso.org
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To follow on idea (i), I sent our wpdos.f90 code to compute the PDOS 
using wannier90 in this thread:

http://www.democritos.it/pipermail/wannier/2012-November/000603.html

Best,

Nicolás



-- 
Nicolás Lorente
CIN2 (CSIC)
CIN2 building, UAB
08193 Bellaterra, Spain
Tel. +34-937373622