Re: [Wien] qtl printed output issue

I guess I know what happens: In WIEN2k_23 when you execute x qtl we run firstx lapw2 -fermi -qtl (-so) before actually the qtl program is executed, because we want to make sure that the qtl program uses consistent *scf2 and *weight files (for instance when you changed to a denser

[Wien] qtl printed output issue

Dear All, When running "x qtl" I am getting an error message printed in Wien 23.1 edition, see below. I tested this in couple of different test cases, with and without FM and SOC, always the same error. It seems this error message does not affect anything. The case.qtl file is created, and

Re: [Wien] Wavefunctions and System Hamiltonian

I guess you really have to understand the APW method first. If you get 120 bands, this is because of the restriction that only eigenvalues between eg -12 to +1.5 Ry are calculated. Depending on your RKMAX I'd estimate that the Hamiltonian is 500x500 to 1000x1000. --- You can print the