On Sun, 28 Dec 2008, Hongsheng Zhao wrote: HZ> Dear users,
dear zhao, HZ> Currently I'm doing some research on the element Hf, a pretty heavy HZ> element. If I want to take the relativistic effect into account in HZ> my calculation. Is this possible within pwscf? If so, what HZ> parameters should I use for the input files? Any hints will be HZ> highly appreciated. Thanks in advance. pseudopotentials created from a scalar relativistic already include relativistic effects in some sort of mean-field approach. practially all pseudopotential generation codes that i know do that by default. the atomic code bundled with Q-E also allows to generate fully relativistic pseudopotentials, but do you expect any relativistic effects that require explicit spin-orbit? and particularly any effects that will be significant beyond the errors that you make by using DFT to begin with? i'm not an expert in this field, but if a fully relativistic treatment of Hf would be important, there should be a significant body of literature on the subject... cheers, axel. HZ> Regards, HZ> -- ======================================================================= 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.
