The ABINIT Users Mailing List ( CLOSED )

[Lilia Boeri <lilia@pil.phys.uniroma1.it>]

Dear Professor Gonze,
Thank you very much for your prompt answer!
I noticed that version 3.4.2 should not be used for production,
but since the use of "alchemical psps" seemed quite interesting to
me I decided to try i

> 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
> 
> 

-- 
Lilia Boeri
e-mail: lilia@pil.phys.uniroma1.it