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[Souraya Goumri-Said <Souraya.Goumri-Said@fundp.ac.be>]

I mean by the "_expression_"  the electronic
configuration considered in the psp generation, those ( between (.....)
such as :  

Boron
(2s2
,
2p1
), 
nitrogen
(2s
2,
2p3
) 
 magnesium
(3s
2)
 


When I open psp file, I can't find this detail ???

thank's again;

Souraya,




At 16:50 26/01/2009, you wrote:
> 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

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