I heard that in order to get a correct total energy, I need to set up correct radial mesh.
Yundi On Sun, Sep 25, 2011 at 11:37 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at>wrote: > Don't play with a parameter if it is not in w2web. > > All "relevant" parameters can be changed in w2web, others should usually > be kept fixed. > > Am 25.09.2011 23:38, schrieb Yundi Quan: > >> How many radial mesh points (i.e. npt) should be calculated so as to get a >> very accurate total energy. The compound I'm calculating has oxygen atoms, >> lanthanide and nickel and iron. >> >> Yundi >> >> >> ______________________________**_________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.**at <Wien at zeus.theochem.tuwien.ac.at> >> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> >> > > -- > > P.Blaha > ------------------------------**------------------------------** > -------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 > Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/** > theochem/ <http://info.tuwien.ac.at/theochem/> > ------------------------------**------------------------------** > -------------- > ______________________________**_________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.**at <Wien at zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> > -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110926/a03526fe/attachment.htm>