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[Pascal Boulet <pascal.boulet@univ-provence.fr>]

Hello,

thank you Damien and Matthieu.

I had a look at the original papers from Goedecket et al. I am not a specialist of pseudos but it seems that HGH are a generalization of GTH so it should be possible to use GTH instead. I am going to try this.

Thanks again
Pascal

Damien Caliste wrote:

20090514165334.41d3d3b2@myrte" type="cite">

Hello,

Le 14/05/2009, matthieu verstraete <matthieu.jean.verstraete@gmail.com>
a écrit :
  

channels. This pseudo is used in particular by the bigDFT people, so
we should hear from them whether it will be easy to generalize. I
don't know gth too well - could you use hgh instead? That one is
certainly general and goes up to f projectors.
    

The HGH pseudo-potentials go up to f projectors. I know that the
question was for GTH and not HGH, so the answer may not be usefull :|

The k coefficients in GTH are used only for spin-orbit coupling, so may
be not in your case, you can let zero for them.

By the way, in BigDFT GTH, we limit also to the s and p channels.

Damien.


  

-- 
Dr. Pascal Boulet, Computational Chemist
University Aix-Marseille I
Laboratoire Chimie Provence, UMR6264
Centre Saint-Jerome, Bat. MADIREL
F-13397 MARSEILLE Cedex 20, France
Tel. +33 (0) 491 63 71 17 Fax. +33 (0) 491 63 71 11
courriel: pascal.boulet@univ-provence.fr
http://www.lc-provence.fr
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