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- From: Damien Caliste <damien.caliste@cea.fr>
- To: forum@abinit.org
- Subject: Re: [abinit-forum] GTH pseudopotentials
- Date: Thu, 14 May 2009 16:53:34 +0200
- Organization: CEA - recherche fondamentale
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.
- [abinit-forum] GTH pseudopotentials, Pascal Boulet, 05/14/2009
- Re: [abinit-forum] GTH pseudopotentials, matthieu verstraete, 05/14/2009
- Re: [abinit-forum] GTH pseudopotentials, Damien Caliste, 05/14/2009
- Re: [abinit-forum] GTH pseudopotentials, Pascal Boulet, 05/15/2009
- Re: [abinit-forum] GTH pseudopotentials, Damien Caliste, 05/14/2009
- Re: [abinit-forum] GTH pseudopotentials, matthieu verstraete, 05/14/2009
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