[Wien] Energy convergence with spin-orbit

[Islam, Md F]

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