[Pw_forum] tpss: too many bands are not converged
Davide Tiana
d.tiana at bath.ac.uk
Thu Apr 24 13:36:46 CEST 2014
Dear all,
I've been trying to calculate a polymer using tpss. I already fully
optimised it with different functional (pbesol, pw91, hse) and
pseudopotential (nc, paw). For some reason (apologise my ignorance if
it should be well known) when I try to calculate using tpss nc the
system simply does not converge crashing with this error:
Error in routine c_bands (1):
too many bands are not converged
After some reaserch in old pw-forum mails, I tried decreasing
mixing_beta=0.2, increasing mixing_ndim=12, as well as mixing mode TF
and local-TF.
everythings failed.
Does anyone have any tips or idea of why the system can't converge?
Thanks a lot,
Davide
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