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

Christoph Wolf wolf.christoph at qns.science
Sun Nov 4 02:28:19 CET 2018

Dear all,

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

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!


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