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
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