The ABINIT Users Mailing List ( CLOSED )

[Michel Côté <michel.cote@umontreal.ca>]

Title: Re: [abinit-forum] How to use the patial-core density of fhi98pp-type pseudopotential

Hi,

As mentioned by Dr. Romero, you do not need to do anything special if the FHI pseudo that you want to use has partial-core charge density. If you generate a pseudo using the FHI package, you will need to convert its output file to a suitable format for Abinit to be able to read it. This is described in detail in the file: doc/psp_infos/psp6_info.txt, in particular, see the description of the 4th line.

Michel Cote 


Le 17/01/07 02:35, « Anglade Pierre-Matthieu » <anglade@gmail.com> a écrit :

> Hi,
> Abinit do no distinction between semi-core electrons and others. All
> are treated the same wa
>
> On 1/17/07, Chol-Jun Yu <yucj@ghi.rwth-aachen.de> wrote:
> > Dear Dr. Romero,
> >
> > thank you for your explanation. Do you mean ABINIT don't use the patial-core
> > density of the fhipp pseudopotential (element.fhi)? Is not it necessary to
> > include the partial-core density in fhi file?
> >
> > Best regards.
> >
> > On Tuesday, 16. January 2007 23:22, Nichols A. Romero wrote:
> > > Yu,
> > >
> > > It is not necessary to set any extra flags in your abinit input file when a
> > > partial-core correction is present.
> > >
> >
> > Yu Chol Jun
> > -----------------------------------------------------------------------------
> > Computational Materials Engineering(CME)
> > Center for Computational Engineering Science(CCES)
> > Institute of Mineral Engineering(GHI), RWTH Aachen
> > Mauerstrasse 5, D-52064 Aachen, Germany
> > Tel: ++49 241 80 94969
> > Fax: ++49 241 80 92271
> > e-mail: yucj@ghi.rwth-aachen.de
> > -----------------------------------------------------------------------------
> >
> >


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  Michel Cote                          tel: +1 (514) 343-5628     
  Professeur agrégé                   fax: +1 (514) 343-2071               
  Département de physique 
  Université de Montréal 
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  Canada                   www.phys.umontreal.ca/~michel_cote 
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