The ABINIT Users Mailing List ( CLOSED )

[Mauro Sgroi <maurosgroi@yahoo.it>]

Dear Xavier,
thanks a lot for the information.
I will try use also the new 5.4.2 features.
When do you plan to release the production version?
Thanks a lot and best regards,
Mauro Sgroi.


--- Xavier Gonze <gonze@pcpm.ucl.ac.be> ha scritto:

> 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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> >>
> >
> >
> 
> 



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