[Pw_forum] Is there a large difference between vc-relax calculation using "damp", "damp-w" and "bfgs", "bfgs" algorithm

Paolo Giannozzi giannozz at democritos.it
Sat Dec 5 21:35:45 CET 2009


On Saturday 05 December 2009 04:37, mohnish pandey wrote:

> \Can anybody please explain me what is the thing which is
> making so much differnce?

damped dynamics is very robust but its performance relies
upon a good choice of the time step and of the damping (if 
available). anyway, if bfgs works well, why bother?

P.
-- 
Paolo Giannozzi, Democritos and Udine University


More information about the Pw_forum mailing list