[Pw_forum] convergence NOT achieved, stopping(additional information)
mpayami at aeoi.org.ir
Wed Nov 24 10:34:17 CET 2004
Thank you very much for your advice and I appologize that I did not notice
this point in the manual. My case is exactly the same as you mentioned. I
should learn how to add empty bands.
Thank you again.
> On Wednesday 24 November 2004 09:41, Mahmoud Payami wrote:
>> [...] I am not doing a metal slab calculation ( for example Al001).
> from the manual:
> Self-consistency is slow or does not converge.
> [...] If the highest occupied and lowest unoccupied state(s) keep
> exchanging place during self-consistency, forget about reaching
> convergence. A typical sign of such behavior is that the self-consistency
> error goes down, down, down, than all of a sudden up again, and so on.
> Usually one can solve the problem by adding a few empty bands and a
> Paolo Giannozzi e-mail: giannozz at nest.sns.it
> Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513
> Piazza dei Cavalieri 7 I-56126 Pisa, Italy
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