Dear WIEN2k authors and users, In sec. 5.3.2 of UG, it is mentioned that one has to inspect the SCF file for significant forces (at least .gt. 5mRy/bohr), otherwise internal parameters are more or less at the optimal positions. Which force in SCF file its referring to 1. Total force :FOR 2. Total force w.r.t Global cartesian coordinates :FCA 3. Total force w.r.t Global coordinate system :FGL
Thanking you, Saurabh Samant _______________________________________________ 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
