Dear All, I was working on a heavy material BaPm2O4. I am wondering about the standard procedure in doing structure optimization (both internal and external) with SO and U. I've been trying to look up some info. on the forum but still don't quite get it. Do I need to use init_so before doing 'x optimize'? Is that possible to do force minimization with SO?? Thanks!
Best, Jifeng -- Jifeng Sun Graduate Research Assistant National High Magnetic Field Laboratory Condensed Matter Science Chemical & Biomedical Engineering FAMU-FSU College of Engineering Florida State University s...@magnet.fsu.edu _______________________________________________ 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
