[Wien] (no subject)

Dear Wien2k users I was doing mBJ calculation for a ternary semiconductor compound. I did everything well but my unit cell is not seems fine. The Sc atom should be bonded only with O but when I see by repetition of unit cell in X and Y-direction I saw that Sc atom is also bonded by surrounding

[Wien] woptic: optical conductivity from Wien2k+many-body calculations

Dear Wien2k users! I am happy to announce the release of *woptic* , a package to calculate the optical conductivity, dc conductivity, and thermopower in the Wien2k ecosystem. Woptic builds upon the optic and wien2wannier modules of Wien2k, combined with Wannier90 and

Re: [Wien] SCF and symmetry

Peter may be busy. The RKM value is critically important, and you cannot compare different values. I guess you are running on a single node without mpi, and the RKM value has been automatically reduced to avoid going beyond the memory limits (set via NMATMAX). Unless you have small minimum

Re: [Wien] SCF and symmetry

As Laurence said, you cannot compare energies with different RKmax. Wien2k truncates RKMAX, if this would lead to matrices larger than NMATMAX (specified during installation with siteconfig) to avoid overloading/paging your machine (and making it "unusable"). In addition, since a case with