HI, >Its pseudo wave functions are similar all electron wave functions for Fe atom >(without any nodes) >and its energy is near all electron energies .Isn't it enough?
Sorry I don't know. But as far as I know, when I get a new pseudo the first step is to reproduce the lattice parameters for simple substance, and then the compond you care about, such as FeO et al. And during the test procedure I will change the cutoff of pesudo to see whether the calculated energetic parameters such as energy, force et al. and the geometric parameter, such as a, b, c, or alpha, beta,gamma is converged. NOTE, all above is a view of a beginner. don't trast me without considering. vega Vega Lew PH.D Candidate in Chemical Engineering State Key Laboratory of Materials-oriented Chemical Engineering College of Chemistry and Chemical Engineering Nanjing University of Technology, 210009, Nanjing, Jiangsu, China Date: Sat, 19 Jul 2008 08:58:31 +0330 From: [email protected] To: pw_forum at pwscf.org Subject: Re: [Pw_forum] Fe pseudopotential Dear Vega Its pseudo wave functions are similar all electron wave functions for Fe atom (without any nodes) and its energy is near all electron energies .Isn't it enough? (I'll test it for Fe as you said) Thanks for you attention Mansoureh On Sat, Jul 19, 2008 at 8:46 AM, vega lew <vegalew at hotmail.com> wrote: I think you can run a simulation with Fe lattice using different cutoff. and check the lattice parametters with the experimental data and the DFT calculation done by others in the literature. vega Vega Lew PH.D Candidate in Chemical Engineering State Key Laboratory of Materials-oriented Chemical Engineering College of Chemistry and Chemical Engineering Nanjing University of Technology, 210009, Nanjing, Jiangsu, China Date: Sat, 19 Jul 2008 08:41:49 +0430 From: [email protected] To: Pw_forum at pwscf.org Subject: [Pw_forum] Fe pseudopotential Dear all I need Fe pseudopotential for Born-Oppenhiemer molecular dynamics .I built it by input and ld1.x that I attached with this mail but I'm not sure that psudopotential is correct or not? Thanks Mansoureh Discover the new Windows Vista Learn more! _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum _________________________________________________________________ News, entertainment and everything you care about at Live.com. Get it now! http://www.live.com/getstarted.aspx -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080719/24b30dee/attachment.htm
