[Wien] Energy convergence with spin-orbit

[Peter Blaha]

Convergence, in particular at surfaces and with localized states at EF, 
can be difficult.
In particular, the default TETRA method might give problems due to the 
missing 3rd dimension and TEMP/TEMPS with some broadening (try as small 
as possible (0.002) first, but eventually you need to increase it a little.
Also a too crude k-mesh can give problems and eventually you need to 
increase it. In any case, for a magnetocrystalline anisotropy usually 
huge k-meshes are necessary and careful testing is necessary, otherwise 
you get meaningless numbers.

Am 12.02.2016 um 13:17 schrieb 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
>
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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