[Pw_forum] tpss: too many bands are not converged
yves.ferro at univ-amu.fr
Thu Apr 24 14:18:10 CEST 2014
Mete-GGA functional such as TPSS are known to have convergency problems and numerical instabilities during scf cycles, specifically when the unit-cell contains a lot of free volume, such as in your case probably.
You can try to decrease the size of the unit-cell in order to minimize the free space it contains. Of course, this will be at the expense of the inter-polyemer interaction you probably want to avoid.
Nevertheless, this will probably not cure your problem, which to my knowledge has no other solution than changing the meta-GGA functional to a GGA one.
Le 24 avr. 2014 à 13:36, Davide Tiana a écrit :
> 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,
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