Greetings, I am doing a calculation to find the effective U for NiO as outlined in the guide by Madsen and Novak (2007).
I am following all the steps as closely as possible using both GGA and LDA. With the GGA calculation, I am getting convergence of F_eff ~ .494 Ry (6.72 eV) with k-mesh set to around 10 in each direction. The value that I was expecting was .438 Ry (5.96 eV), using (4) from the paper on magnetite by the same authors. In the case of using LDA, I arrive at F_eff ~ .475 Ry (6.46 eV) with less k points (7 kpoints in each direction). All these values have RKmax = 5. I have tried many things to arrive at a lower value, and the discrepancy seems a bit large. I am using version wien2k/11.1. My commandline: runsp_lapw -p -i 100 -cc .0001 -ec .0001 -I Does anyone have any suggestions on how to reproduce the results? Sincerely, Oliver Albertini -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130220/86e2d6e2/attachment.htm>