The ABINIT Users Mailing List ( CLOSED )

[Philippe Ghosez <Philippe.Ghosez@ulg.ac.be>]

> Dear Lilia,
>
> Lilia Boeri wrote:
> > Dear all abinitioners,
> >
> > I was practicing with the Alchemical Psps - abint version 3.4.2 - 
> > and after some succesful efforts I noticed something disappointing.
> > As long as I use only alchemical pseudoatoms everything seems to work
> > fine, but when I try using alchemical and pure pseudoatoms
> > I have some problems.
>
> The alchemical mixing of pseudopotentials is a very new feature
> of v3.4 ! Not even in production ! It is nice that you try them.
> Of course, there might be a bug ... since this is quite new ...
> Thanks for your input file !
>
> Philippe Ghosez and Magali Zimmer (U. Liège) are
> also directly interested
> in this feature, and have volunteered to test it.
> Let's keep in touch,
>
> Xavier

Dear all,

Since one week, we are indeed testing the Alchemical option of ABINIT.
It is true that everything does not seem to work properly, specially
for mixtures like (Ba_x Sr_1-x)TiO3. We will let you know when we
have a better idea of the origin of the problem.

Philippe and Magali.


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Philippe GHOSEZ
Universite de Liege
Institut de Physique, Bat. B5
Allee du 6 aout, 17
B- 4000 Sart Tilman
BELGIUM

Phone : ++(32) (0)4-366.36.11
Fax   : ++(32) (0)4-366.29.90
E-mail: Philippe.Ghosez@ulg.ac.be

http://www.ulg.ac.be/phythema
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