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

Lorenzo Paulatto paulatto at sissa.it
Fri Mar 13 17:20:09 CET 2009

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.


Lorenzo Paulatto
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