[Pw_forum] Relaxation doesn't converge

[Paolo Giannozzi]

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