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 broadening. -- 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
