On Fri, Sep 02, 2016 at 12:21:24AM -0700, Yundi Quan wrote: > The lowest value is -0.35234088194673E-02. I'm using modified Beck-John.
I should not consider that numerical inaccuracy. Something else is at work. As Peter Blaha, says converging RMT's and kpoints can be quite important. If you can't solve the problem you may plot the density on an important plane to guess where the problem appears. Best, Víctor Luaña _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://email@example.com/index.html