Yes, it is in 1/bohr, i.e. units of 2 pi/a. I guess you can easily verify this yourself. Check your lattice parameter in case.struct (it is in bohr) and 2pi/a is ....
However, it is NOT "the absolute value of the k-vector", but its distance from the previous k-vector. Am 20.06.2011 12:15, schrieb Moritz Binder: > Dear Wien2k users, > I'm trying to calculate the gamma-point effective mass by fitting a parabola > to the data given in the file case.spaghetti_ene for a dense k-mesh around > the gamma-point. > Can anybody confirm that the units of the fourth column in this file > (corresponding to the absolute value of the k-vector) are 1/bohr? > Tank you in advance! > Moritz Binder > > -------------------------------------------------------- > Ecole Polytechnique > Palaiseau, France > Centre de Physique Theorique (CPHT) > > > > _______________________________________________ > 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: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ --------------------------------------------------------------------------