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Re: [abinit-forum] pseudopotential expression

From: Josef Zwanziger <jzwanzig@gmail.com>
To: forum@abinit.org
Subject: Re: [abinit-forum] pseudopotential expression
Date: Mon, 26 Jan 2009 11:50:07 -0400
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What do you mean by "expression"? Do you mean the input file used to
generate it? Or do you mean a mathematical description of the
pseudopotential generating process?

On Mon, Jan 26, 2009 at 11:41 AM, Souraya Goumri-Said
<Souraya.Goumri-Said@fundp.ac.be> wrote:
> Dear ABINIT users,
>
> I am searching in pseudopotential home page files ( under
> http://www.abinit.org/Psps/?text=psps) for pseudopotential expression. For
> example for Ti (3s23p64s03d2 ) but when I open for any element in TM psp (
> http://www.abinit.org/Psps/?text=../Psps/LDA_TM/lda) , for example O :
>
> Troullier-Martins psp for element B Thu Oct 27 17:29:24 EDT 1994
> 5.00000 3.00000 940714 zatom, zion, pspdat
> 1 1 1 1 2001 .00000
> pspcod,pspxc,lmax,lloc,mmax,r2well
> 0 8.313 21.401 1 1.5924135 l,e99.0,e99.9,nproj,rcpsp
> .00000000 .0000000000 .0000000000 .00000000
> rms,ekb1,ekb2,epsatm
> 1 11.531 17.234 0 1.5924135 l,e99.0,e99.9,nproj,rcpsp
> .00000000 .0000000000 .0000000000 .00000000
> rms,ekb1,ekb2,epsatm
> 1.10004537463277 .35216853368804 .40909985967175
> rchrg,fchrg,qchrg
> 0 =l for Troullier-Martins pseudopotential
>
>
> My question, where I can find the expression of any psp ?
>
>
>
> Cordialement,
> Sincerely yours,
>
> ====================================
> Dr. Souraya Goumri-Said
> Centre de recherche en Physique de la Matière et du Rayonnement (PMR)
> Laboratoire de Physique du Solide
> Facultés Universitaires Notre-Dame de la Paix
> Rue de Bruxelles 61 - B - 5000 Namur
> Tel : +32(0)81 72 47 01
> Fax : +32(0)81 72 47 10
> email : Souraya.Goumri-Said@fundp.ac.be
>

--
Josef W. Zwanziger
Professor of Chemistry
Canada Research Chair in NMR Studies of Materials
Director, Atlantic Region Magnetic Resonance Centre
Dalhousie University
Halifax, NS B3H 4J3 Canada
tel: +1 (902) 494-1960
fax: +1 (902) 494-1867
web: http://jwz.chem.dal.ca
jzwanzig@gmail.com, jzwanzig@dal.ca

[abinit-forum] lda+U experience, matthieu verstraete, 01/26/2009
- Re: [abinit-forum] lda+U experience, Stefaan Cottenier, 01/26/2009
- Message not available
  - [abinit-forum] pseudopotential expression, Souraya Goumri-Said, 01/26/2009
    - Re: [abinit-forum] pseudopotential expression, Josef Zwanziger, 01/26/2009
      - Message not available
        
        Re: [abinit-forum] pseudopotential expression, Souraya Goumri-Said, 01/26/2009
        
        Re: [abinit-forum] pseudopotential expression, Josef Zwanziger, 01/26/2009
        
        Re: [abinit-forum] pseudopotential expression, matthieu verstraete, 01/26/2009
        Re: [abinit-forum] pseudopotential expression, Anurag Chaudhry, 01/28/2009
        Re: [abinit-forum] pseudopotential expression, Josef Zwanziger, 01/28/2009
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