Dear Mansoureh,
maybe the best strategy for you would be to compare the results you get with your pseudo, and the ones obtained with one of the several Fe pseudopotentials on the pwscf site. There are also plenty of published data (e.g. by Matteo Cococcioni). For Fe, the key issue is understanding if you need to put the semicore states explicitly in the valence (the 3p, in particular - and maybe even the 3s). Usually solids work ok with just 8 valence electrons and non-linear core corrections, and molecular complexes often need 14 or 16 valence electrons. Magnetic properties are very sensitive to a good convergence of ecutrho. nicola Quoting Mansoureh Pashangpour <mansourehp at gmail.com>: > 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 > --------------------------------------------------------------------- Prof Nicola Marzari Department of Materials Science and Engineering 13-5066 MIT 77 Massachusetts Avenue Cambridge MA 02139-4307 USA tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu
