[Pw_forum] convergence NOT achieved, stopping(additional information)
giannozz at nest.sns.it
Wed Nov 24 09:53:12 CET 2004
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
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