Re: [Wien] issues related to mBJ

Dear Prof. Blaha thank you very much for your answer about my Tran-Blaha-mBJ issues. It seems that the code (the one I would use as intermediate step between wien2k and my code for resonant excitations) reads both expansion in the sphere and between the sphere. Then the potential is calculated ev

[Wien] init mbj lapw command not found

Hi, I use WIEN2k_11. I want to do mBJ calculations. But command init_mbj_lapw could not be found. Where is it? ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http

[Wien] minor error(?) report : confusing behavior in QTL? (symmetrize)

Dear W2k users, This is slightly confusing: in the case.inq file, the symmetrize tags do not work separately for each atom. it just takes the last value. e.g. In the following case, symmetrize is on. -9.0 3.0 Emin Emax 2 number of atoms 1 2 0 0 iatom,

[Wien] real basis projection for f-orbitals

Dear Prof. Blaha and Wien2k users, I would like to decompose f-orbitals into real basis like fz3, fxz2, fyz2, fxyz, fz(x2-y2), fx(x2-3y2), and fy(3x2-y2) by using "qtl" problem. First, I set qsplit is 2 (real basis) in case.inq file and then run "x qtl" without the spin-orbit coupling in order to