The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <gonze@pcpm.ucl.ac.be>]

Dear Mauro,

You can indeed try ABINITv5.4.2, that is available on the Web .
It is not an official production version, but if everything works for  
you with it,
you can go on.
Don't forget to make tests of ABINIT for pseudopotential files with  
pspcod=10 ,
since this is a new feature ...

Best regards,
Xavier


On 17 Jul 2007, at 10:48, Matthias Krack wrote:

> 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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