On Mon, 11 Feb 2008, saman ghaderyan wrote: SG> hi SG> I search NC-PP for Uranium for calculate phonon structure, SG> where can i download it if available,
there are some publications with troullier-martins pseudopotential generation parameters for uranium. you can use those to generate a potential yourself with the bundled atomic code. be advised, that due to the localized nature of the f-states you are running a high risk of getting completely nonsensical results with DFT, not to mention relativistic effects etc. axel. SG> thanks for your helping SG> MSc ghaderyan ,iran SG> _______________________________________________ SG> Pw_forum mailing list SG> Pw_forum at pwscf.org SG> http://www.democritos.it/mailman/listinfo/pw_forum SG> -- ======================================================================= 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.
