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> > MP> > ------------------------------ MP> > Discover the new Windows Vista Learn more!<http://search.msn.com/results.aspx?q=windows+vista&mkt=en-US&form=QBRE> MP> > MP> > _______________________________________________ MP> > Pw_forum mailing list MP> > Pw_forum at pwscf.org MP> > http://www.democritos.it/mailman/listinfo/pw_forum MP> > MP> > MP> -- ======================================================================= Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu Center for Molecular Modeling -- University of Pennsylvania Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323 tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425 ======================================================================= If you make something idiot-proof, the universe creates a better idiot.
