[Pw_forum] Virtual crystal approximation?
Stefano de Gironcoli
degironc at sissa.it
Tue May 5 08:26:01 CEST 2009
concerning the virtual.x code mentioned by Lorenzo Paulatto, please
take notice that very recently (after your request to the forum) an
updated version have been uploaded in the CVS repository incorporating
the changes introduced by Jivtesh Garg and Nicola Marzari to fix the
code misbehavior in the (common) case where the two pseudopotentials to
be mixed have different mesh definitions.
Please update your virtual.f90 version and report any problem or
misbehavior you may notice.
Stefano de Gironcoli - SISSA and DEMOCRITOS
Lorenzo Paulatto wrote:
> In data 29 aprile 2009 alle ore 12:11:04, wangwei
> <wangweiphysics at yahoo.com.cn> ha scritto:
>> Whether or not the PWSCF package can calculate by virtual crystal
>> approximation for doped material?
> Dear Wangwei,
> there is the virtual.x utility in the upftools directory of QE
> distribution that can be used to generate virtual pseudopotential, it's
> not very tested nor very mantained, as it is not used very often, but as
> far as I know it works. Please have a look at the mailing list archives
> where the usage of virtual.x has been discussed extensively.
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