Yes, a "normal" scf cycle does of course NOT change atomic positions nor lattice parameters.
With MSR1a instead if MSR1 in case.inm you can optimize the atomic positions (if allowed by symmetry). Lattice parameters must be modified "manually" (or by a script like optimize.job). Am 09.06.2013 01:51, schrieb Minghao Zhang:
Dear professor, We are doing the example running in the user guide through GUI, and everything is all right. However I have a question about the calculation sequence. For a specific calculation, if I do not do the Mini for atom positions and volume optimizations for the unit cell, does that mean the unit cell parameters a, b, c,etc and the position of atoms will never change even after the scf running and properties calculation? Best regards, -- Minghao, Zhang, Graduate Student. Department of NanoEngineering University of California, San Diego SME Building, room 242C 9500 Gilman Drive La Jolla, CA 92093 Cell: 858-956-9058 e-mail: miz...@eng.ucsd.edu <mailto:kjcarr...@ucsd.edu> Group website: http://ne.ucsd.edu/smeng/ _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
-- ----------------------------------------- Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at ----------------------------------------- _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
