[Wien] Convergence Problem

Dear Prof. Dr. Blaha and WIEN2k users, I've been using Wien2k since 4 months. I am a physics master's student, calculating the magnetic and thermoelectric properties of quaternary Heusler compounds. I have a question, Energy and charge converged with PBEsol but not with PBEsol-mbj potential . X

Re: [Wien] Convergence Problem

Please check the relevant quantity. For a mbj calculation this is usually the gap. grep :GAP case.scf Is it converged and stable ? Also monitor   :DIS how it changes (smooth or with jumps or with long-term slow oszillations?), which may give further hints. mBJ calculations sometimes converg

Re: [Wien] Convergence Problem

In addition to what Peter said: * Please read carefully http://www.numis.northwestern.edu/Presentations/DFT_Mixing_For_Dummies.pdf * Why are you trying to converge ee to 0.1? This may be too small to be useful. * The most common reason for convergence problems is a bad problem, for instance

[Wien] [SPAM?] Re: [SPAM?] same k vector, different eigenvectors

Dear Prof. Blaha, Thank you for your reply. I have checked the eigenvalue and made sure that it is not degenerate. Actually, the second eigenvalue is -5.633 and differs from the first value -5.833 by about 0.2 Ry. I undersatand the phase freedom of eigenvactor, but it seems like that th

Re: [Wien] [SPAM?] Re: [SPAM?] same k vector, different eigenvectors

Hi, I think this difference is numerics, probably from the mkl. Do you use ifort + mkl (which version) ?? It would be interesting to i) use gfortran + openblas ii) gfortran + self-compiled blas/lapack (from fortran sources) - will be very slow iii) use compiler options with increased precis