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[Matthias Krack <krack@phys.chem.ethz.ch>]

Many Goedecker pseudo potentials for GGA (PBE,BP,BLYP,HCTH,etc.) were 
already optimized in the framework of the CP2K/Quickstep project. 
Recently, I converted the whole database to a (new) abinit pseudo 
potential format (pspcod=10) which includes also the scalar relativistic 
information. In my opinion, the new format is more general than the HGH 
format, since it does not derive the off-diagonal elements of the h(ij) 
matrix from its diagonal elements.
Thanks to S. Caravati the new pspcod=10 format should be available from
ABINIT v5.4.

Database:
 http://cvs.berlios.de/cgi-bin/viewcvs.cgi/cp2k/potentials/Goedecker/abinit

Basic paper:
 - S. Goedecker, M. Teter, and J. Hutter,
   Phys. Rev. B 54, 1703 (1996)
Goedecker parameter sets for LDA:
 - C. Hartwigsen, S. Goedecker, and J. Hutter,
   Phys. Rev. B 58, 3641 (1998)
Goedecker parameter sets for GGA:
 - M. Krack,
   Theor. Chem. Acc. 114, 145 (2005)

Matthias

---

Dr. Matthias Krack
Computational Science
Department of Chemistry and Applied Biosciences
ETH Zurich
USI-Campus, via G. Buffi 13
6900 Lugano
Switzerland

Phone: +41 (0)58 666 48 05
Fax:   +41 (0)58 666 48 17

Email: krack@phys.chem.ethz.ch

On Tue, 17 Jul 2007, Mauro Sgroi wrote:

> Dear Marc and Matthieu,
> thanks a lot for the replies.
> I contacted directly Prof. Goedecker and Hutter and
> they gave me the link to download the code for the
> generation of the HGH pseudopotentials for the C2PK
> code.
> 
> http://cvs.berlios.de/cgi-bin/viewcvs.cgi/cp2k/potentials/Goedecker/#dirlist
> 
> Regards,
> Mauro.
> 
> 
> I contacted Prof.  
> --- Matthieu Verstraete <mjv500@york.ac.uk> ha
> scritto:
> 
> > 
> > The main HGH potentials are LDA. Some GGA ones are
> > on the web, and others 
> > have apparently been constructed by the authors. I'm
> > not sure if they are 
> > widely available yet (not in abinit in any event).
> > 
> > Matthieu
> > 
> > 
> > -- 
> >
> ================================================================
> > Dr. Matthieu Verstraete                
> > mailto:mjv500@york.ac.uk
> > Dept. of Physics, University of York,     tel: +44
> > 1904 43 22 08
> > Heslington, YO10 5DD York, United Kingdom fax: +44
> > 1904 43 22 14
> > 
> 
> 
> 
>       
> 
>       
>               
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