[QE-users] Converging a difficult noncollinear calculation (too many bands are not converged)

[Christoph Wolf]

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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