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 http://search.msn.com/results.aspx?q=windows+vista&mkt=en-US&form=QBRE -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080719/85f8e6f7/attachment.htm
