[Pw_forum] Fe pseudopotential

[Axel Kohlmeyer]

On Sat, 19 Jul 2008, Mansoureh Pashangpour wrote:

MP> Dear Vega
MP> Its pseudo wave functions are similar all electron wave functions for Fe
MP> atom (without any nodes)
MP> and its energy is near all electron energies .Isn't it enough?

no. having a close match in those is a prerequisite but not enough.

please check out text books on electronic structure with 
plane wave pseudopotential methods (e.g. the ones by jorge kohanoff
or richard martin) and review articles (the one of the fhi98pp package
is particularly educational) on pseudopotential generation.

cheers,
   axel.


MP> (I'll test it for Fe as you said)
MP> Thanks for you attention
MP> Mansoureh
MP> 
MP> On Sat, Jul 19, 2008 at 8:46 AM, vega lew <vegalew at hotmail.com> wrote:
MP> 
MP> >  I think you can run a simulation with Fe lattice using different cutoff.
MP> > and check the lattice parametters with the
MP> > experimental data and the DFT calculation done by others in the literature.
MP> >
MP> > vega
MP> >
MP> > Vega Lew
MP> > PH.D Candidate in Chemical Engineering
MP> > State Key Laboratory of Materials-oriented Chemical Engineering
MP> > College of Chemistry and Chemical Engineering
MP> > Nanjing University of Technology, 210009, Nanjing, Jiangsu, China
MP> >
MP> > ------------------------------
MP> > Date: Sat, 19 Jul 2008 08:41:49 +0430
MP> > From: mansourehp at gmail.com
MP> > To: Pw_forum at pwscf.org
MP> > Subject: [Pw_forum] Fe pseudopotential
MP> >
MP> >
MP> > Dear all
MP> > I need Fe pseudopotential for Born-Oppenhiemer molecular dynamics .I built
MP> > it by  input and ld1.x
MP> >  that I attached with this mail but I'm not sure that psudopotential is
MP> > correct or not?
MP> > Thanks
MP> > Mansoureh
MP> >
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MP> 

-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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