The values are "absolute" in states/energy/unit cell. *********
I.e. The DOS between a fcc (1 atom) or an hcp (2 atoms) cell is approximately by a factor of two different, as its integral covers N or 2N electrons. Am 09.12.2011 10:14, schrieb Lukasz Plucinski: > Hello Wien2k users, > > Orbital-projected DOS is stored in the files case.dos1, case.dos2... and in > case.dos1eV, case.dos2eV... > > Are the values in these files absolute ? For example if I calculate several > cases with various settings (simple, spin-polarized, -orb, spin-orbit etc) > can the values from the > these files be compared in various cases ? > > Also how is it if I calculate different materials ? > Are values scaled automatically to the number of k-points used ? > > I believe that WIEN2k is doing all this for me automatically, I will also > makes some tests, but some confirmation info would help. > > Regards, > Lukasz > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ --------------------------------------------------------------------------