On Sat, 19 Jul 2008, Mansoureh Pashangpour wrote: 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?
you have to test its properties. nobody can tell from the input file alone. pseudopotential generation is half-trivial and half-black magic. but before adding another potential source of error to your calculation, what is wrong with the potentials posted on the pwscf pseudopotential libraries. they have to be tested for your purposes as well, but at lest they were done by people that were not doing it for the first time, so your chances of getting a good result is higher. cheers, axel. MP> Thanks MP> Mansoureh 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.
