[Wannier] site-projected DOS

[Nicolas Lorente]

On 12/11/12 19:11, E. H. Smith wrote:
> Hello,
>
> I have been looking through Wannier90 manual and tutorial but I haven't
> been able to find an answer to this question. Is it possible to construct a
> site-projected density of states using Wannier90?
>
> Thank you,
> E H Smith
>
>
>
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> Wannier at quantum-espresso.org
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Hi,

we have actually implemented it. Explanations about the implementation 
can be found in

# //////Richard Korytár , Miguel Pruneda , Javier Junquera , Pablo Ordejón 
and Nicolás Lorente
Band selection and disentanglement using maximally localized Wannier 
functions: the cases of Co impurities in bulk copper and the Cu(111) 
surface /
J. Phys.: Condens. Matter *22* (2010) 385601. /
//////
I am attaching the source code and a simple script to compile it.

The code was developed originally by Richard Korytár (now in KIT, 
Germany) and modified to myself to adapt it to version 1.2 of wannier90. 
We have tested it with Siesta (Swan) and VASP. Please, read the 
instructions in the heading of the main file "wpdos.f90".

Please, use and pass it on! It is Gnu general public licence 3.0

Nicolás

-- 
Nicolás Lorente
CIN2 (CSIC)
ETSE-2 planta, UAB
08193 Bellaterra, Spain
Tel. +34-935868410

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