The ABINIT Users Mailing List ( CLOSED )

[Chol-Jun Yu <yucj@ghi.rwth-aachen.de>]

Dear Rongqin,

I would like to inform you that you should use input parameters mixalch, 
ntypalch and npsp, which are for alchemical calculation, in order to perform 
the VCA implementation in ABINIT. And you can reference 'testV3/t95.in'.

On Thursday, 12. April 2007 16:13, Wu Rongqin wrote:
> Dear abinit users and developers,
>
> I searched on www and found some articles (from abinit code) doing virtual
> crystal approximation (VCA) calculaitons. But I found no hint on abinit web
> that it can do VCA calculations. Currently I intend to do some projects in
> VCA. If anyone knows how to do VCA using abinit or other codes, please give
> me some advices. I would like to make my resulting paper a joint one.
>
> Thanks
>
> Rongqin

-- 
Yu Chol Jun
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Computational Materials Engineering(CME)
Center for Computational Engineering Science(CCES)
Institute of Mineral Engineering(GHI), RWTH Aachen
Mauerstrasse 5, D-52064 Aachen, Germany
Tel: ++49 241 80 94969
Fax: ++49 241 80 92271
e-mail: yucj@ghi.rwth-aachen.de
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