Dear Wien2k users, I am trying to do a magnetic impurity calculation on a surface including spin-orbit coupling. I set the energy and charge convergence to 0.00001 and 0.001, respectively. The calculation is well converged if magnetization is in-plane but for out of plane magnetization it is not converging. While charge satisfies convergence criterion very well, the energy keeps oscillating near the 3rd/4th decimal places.. I tried with different mixing (MSR1: 0.05 to 0.01) but nothing seems to be working for about 2 months. For larger mixing, job crashes with QTL-B error. I would appreciate if you can give me some suggestion to resolve the problem.

I am also wondering if anyone has done any anisotropy calculation with both self-consistent and non self-consistent methods and whether they give the same anisotropy energy. Thanks, Fhokrul _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html