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[Josef Zwanziger <jzwanzig@gmail.com>]

Oh, I see, you want to know which states are being used for valence
and which for core. That detail is best found in the input files used
to make the pseudos. For the TM LDA files available on the abinit web
site (see the page
http://www.abinit.org/Psps/?text=../Psps/LDA_FHI/fhi) you find at the
top a periodic table of the pseudopotential files, and then another
periodic table of the input files. If you open an input file say for
Carbon, you will see at the top the line

6.00 1 2 8 0.00 : z nc nv

which means nuclear charge 6, 1 core level, 2 valence levels, because
this pseudo was made with 1s2 core and 2s2,2p2 valence.

Hope this helps!

Joe

On Mon, Jan 26, 2009 at 11:57 AM, Souraya Goumri-Said
<Souraya.Goumri-Said@fundp.ac.be> wrote:
> 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
>> FacultÃ(c)s 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
>



-- 
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