[QE-users] Re9: second scf calculation in relax calculation not converging

[Lucas Nicolás Lodeiro Moraga]

Hi Coralie,
Could you attach the output file? To see the forces and the geometry after
the first move. Also, the pseudopotential could be useful to someone can
run your input.

Your parameters are good, for paw pseudopotentials 50 Ry is an standart.
One thing you could change is the beta factor and the mixing mode,
sometimes those are the key, an afternoon playing with it could solve the
problem.
Another thing is the initial geometry, the methane molecule is very close
to the slab... 1.6A is like an hydrogen bond, for methane I expect longer
distance for a physisorption. If this is the problem, your forces in the
first SCF step should be very big for methane and near slab atoms...

I do not have so much experience with magnetic systems, but I see in your
output, the magnetization changes... maybe the initial magnetization is bad
behaved and converges to weird density.

Regards
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