[Pw_forum] GIPAW pseudopotentials

[Ari P Seitsonen]

Dear Joe,

   My humble answer to the question...

   The GIPAW module in the CVS might be somewhat outdated, as I haven't 
found the time to stay up-to-date recently due to the various changes in 
the CVS due to the incorporation of the PAW method (for 
self-consistent wave functions, ie. not to be confused with the GIPAW, 
that provides some properties due to magnetic response) into the main 
body of PWSCF/QE code. I'll try to do it still this month.

   A preliminary version of the whole GIPAW is found under
http://www.impmc.jussieu.fr/~software/gipaw/qe-nmr-latest.tar.gz
That site
http://www.impmc.jussieu.fr/~software/gipaw/
provides a sub-minimal documentation on it use, a few GIPAW-compliant UPF 
files (the new version can read the data on reconstruction from the same 
UPF file with the pseudo potential itself). The tar file also contains the 
hacked version of the 'atomic' code to generate the pseudo potentials; I 
have been hesitating in checking that version into the CVS repository as 
the changes are not that clean (we introduced the generation of GIPAW 
projectors at arbitrary energies, ie. not only at eigenenergies - thus 
unbound states can be used as well).

   I'm sorry, all this needs to documented much better, this will happen 
soon (this month).

     Greetings,

        apsi

On Thu, 14 Feb 2008, Josef Zwanziger wrote:

> Hello,
> I have been looking at the GIPAW modules in the 4.0cvs pre-release, and while
> I can compile and run the example without problem, it's not clear how to make
> pseudopotentials for GIPAW for other atoms. I notice that the given test
> pseudopotentials, for silicon for example, include blocks of GIPAW specific
> data, but I can't find any corresponding options in the ld1 input files or
> for that matter the ld1 source code that corresponds to these options. Also
> unclear is whether the GIPAW module as currently available works with
> non-norm-conserving data, or currently only with norm-conserving data. Any
> clarification would be helpful.
>
> thanks,
> Joe
>

-- 
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
   Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
   IMPMC, CNRS & Université Pierre et Marie Curie
   Tel: +33-1-4427 7542, Fax: +33-1-4427 3785, GSM: +33-6-6736 3820