If it is not cubic but orthorhombic (or hexagonal, or tetragonal) then you have to optimize as orthorhombic (etc.)
.... or for whatever structure you mean with pseudocubic Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." ==================================== Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden ________________________________________ Von: Wien [[email protected]] im Auftrag von chin Sabsu [[email protected]] Gesendet: Donnerstag, 29. März 2018 08:43 An: A. Mailing List for WIEN2k Users Betreff: [Wien] optimization of pseudocubic structure Dear All, Could you please tell me how to optimize pseudocubic structure in wien2k? I looked over mailing list and the UG but I could not find any information. regards Chin S. _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
