Dear Fang, I am taking this back on list because it might be of interest to others.
On 10/27/2015 12:46 PM, Yue-Wen Fang wrote: > *Another question:* > I inspected the fitted band using 512 kpoints , the shape of it was same > to the bands generated by wien2k-lapw, nevertheless the values between > them had discrepancy, it looked that the fitted one's Fermi level was > shifted and scaled by certain factor, what may cause this error? I > looked up the manual, but didn't get answer by myself. The band > structure created by the command "p ’case.spaghetti ene’ u ($4/0.53):5, > ’case band.dat’ w l" was attached. The image you attached ⟨http://i.imgur.com/dLbUo6V.jpg⟩ looks as if the Wien2k bands are okay, but the Wannier bands are “compressed” by some factor on the energy scale, rather than shifted as by a wrong Fermi level. (It is hard to tell by eye if that is the whole difference, but at least they are much too narrow.) I do not know how that would happen. Did you apply any post-processing? Choose different units in Wannier90? Do your projections pass the other usual tests (spreads, H(R))? Otherwise, they might just be wrong. -- Elias Assmann Institute of Theoretical and Computational Physics TU Graz ⟨https://itp.tugraz.at/⟩ _______________________________________________ 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