[Pw_forum] roblem with bfgs algorithm optimizer for spin polarized system

[Lorenzo Paulatto]

On Fri, 13 Mar 2009 17:16:22 +0100, Giuseppe Mattioli <giuseppe.mattioli at mlib.ism.cnr.it> wrote:

> I still suspect that
> Piero's problem concerns some "electronic" stuff.

yes, of course, but if the minimization algorithm doesn't work well it can take the system to some weird configuration that have trouble converging... this is only a theory of course. Also disabling charge and potential interpolation may help.

cheers




-- 
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/