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.


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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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