On Fri, 06 Feb 2009 05:31:14 +0100, Lex Kemper <lex at phys.ufl.edu> wrote:
> First, is there a need for a high energy cutoff, or high number of > kpoints? Dear Lex, your calculation must be well converger wrt kpoints and cutoff; if it is a small system, it is often better to increase cutoff an kpoints a bit more than the bare minimum and don't worry about it anymore. > Second, having tried using it previously, I've found that the lattice > constants are updated by very very small increments. What sets the scale > on the size changes? It depends on the algorithm you are using. -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ *** save italian brains *** http://saveitalianbrains.wordpress.com/
