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.


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