Re: [Wien] something about density

Plot the DOS (and partial DOS) in Ry scale. Then select the energy range for which you want to calculate the density. x lapw2 -emin -2.0 would probably cut away the Li-1s states. x lapw2 -all x.x y.y calculates the density for states in the window x.x to y.y. (put proper numbers

Re: [Wien] GLLB-SC

Yes. Just do it the normal way, but add the discontinuity correction as scissors shift in case.inkram. Eps_2 (case.epsilon) will then have the proper gap and eps_1 will also include the correct gap. Only case.joint (unbroadenend eps_2) does not include the disc.corr. and needs to be shifted

Re: [Wien] [Wien2k] help for AFM calculations

Two guesses 1) You probably have the Lu 4f states incorrectly at the Fermi energy giving a metal. 2) The Vasp optimized position might have incorrectly broken the spacegroup symmetry so AFM won't work. _ Professor Laurence Marks "Research is to see what everybody else has seen, and to think

[Wien] GLLB-SC

Dear wien2k users, is there a way to calculate the dielectric function with GLLB-SC? ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

[Wien] [Wien2k] help for AFM calculations

Dear Wien2k experts and users, I was doing a antiferromagnetic calculation (LuFeO3 related P3 structure) using Wien2K 19.1 and confused by several questions. I would be very appreciated there is any suggestions. To be specific, some main parameters are listed as below: Normal spin-polarized