On Mon, 11 Feb 2008, saman ghaderyan wrote: SG> thanks dear Axel for quickly answer (like always) SG> where can I found that pseudopotentials?
please check the literature. a quick search gives, e.g., Crocombette et al., Phys.Rev.B 64 (2002), 104107 SG> and I think for study phonon structure NC-pp are better because we use B-O SG> approximation and studied core region with NC-pp are good results, SG> and for exchange correlation energy for heavy atoms, LDA are better because SG> the effective of core on valance region is weak and the orbitals are close SG> recovery in valance region, SG> is these true? i cannot comment on this. SG> and when l localized f in valance region then I have to use US-pp and I SG> think the result for phonon structure are not true but the result for SG> electronic structure (lattice parameter) are true ! with d-, and even more so f-electrons DFT is always hit-or-miss. getting the right lattice parameter can just be an accident. i had this happen to me on other elements. axel. -- ======================================================================= 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.
