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
_______________________________________________ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
