[Pw_forum] Relaxation doesn't converge

Paolo Giannozzi giannozz at democritos.it
Tue Sep 1 14:44:28 CEST 2009


Pablo Aguado wrote:

> That's weird, I made a previous relaxation of cubic PbTiO3 with
> similar input and at the end I got [...]
> Parrinello-Rahman Damped Dynamics: convergence achieved

nice, somebody has implemented convergence criteria.

> How is that possible?

likely you chose convergence criteria that were too strict.

P.
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy



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