[QE-users] convergence problem with non-colinear Fe impurity calculation

[Christoph Wolf]

Dear all,

Is there a trick to converge a calculation with spin-orbit and non-colinear
magnetism?

No matter what the ecutwfc/rho and k-points the "estimated scf accuracy"
does not go below 1e-5 but hovers at the same magnitude whilst slightly
changing the "absolute magnetization" (totl magnetization is constant). The
system is a single Fe impurity in MgO and the Fe pseudo is the relativistic
PSLibrary 1.0.0 one.

I tried the influence of mixing_beta and mixing_mode on the convergence but
that does not seem to help. I tried different smearing types and widths
(from 0.02 to 0.0005) to no avail as well.

Any help is greatly appreciated!

Best,
Chris

-- 
Postdoctoral Researcher
Center for Quantum Nanoscience, Institute for Basic Science
Ewha Womans University, Seoul, South Korea
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