The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <gonze@pcpm.ucl.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