[Wien] Strange discontinuity for GGA calculations

Dear Wien2k mailing list, For many years, we have been using the wien2k code as a standard for comparing our PAW calculations. Recently, we noticed some difficulties particularly with GGA calculations. The attached example is for Sc in an fcc structure using what we think are well converged

[Wien] Strange discontinuity for GGA calculations

Sorry, but I cannot reproduce your results. With good parameters I get nice and smooth curves. The lattice parameter (PBE) is near 8.73, which is smaller than in your plots. The RMT dependency is quite small, provided you use good parameters: RKmax=10 (9 is probably almost ok) NUMK: I used 11000

[Wien] Strange discontinuity for GGA calculations

Dear Peter, Thanks so much for solving this problem. Now I am wondering how many calculations I will need to redo to make sure that everything is well-converged. For this example of fcc Sc, I added the following lines to Sc.in0: NR2V FFTopt IFFT 45 45 45 5.000 1 Perhaps it would ha

[Wien] Strange discontinuity for GGA calculations

A better FFT-mesh is necessary for all GGAs (and even more for meta-GGAs) AND highest precision calculations of lattice parameters (because the stupid code calculates the gradients/laplacian numerically (and not analytically from the Fourier expansion). For such high-precision results you have t