Dear all, I am looking for suggestions how to converge a noncolin+spin-orbit calculation in a direction other than the preferred one (in my system the preferred direction is out-of-plane and I need to converge the calculation in plane to get the energy differences).
The error is "too many bands not converged" during the SCF cycle and I have exhausted my knowledge: - k-points, ecut, smearing and degauss - constained_magnetization=' atomic direction ' and lambda value I also tried to first run a non-magnetic calculation and then restart by reading startingpot='file' but in that case the calculation never "becomes" magnetic during the restart - so I guess this is not the way it is supposed to be done? Any help is appreciated! Best, Chris -- Postdoctoral Researcher Center for Quantum Nanoscience, Institute for Basic Science Ewha Womans University, Seoul, South Korea
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