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

Lorenzo Paulatto paulatto at sissa.it
Fri Mar 13 15:09:42 CET 2009


On Fri, 13 Mar 2009 15:07:22 +0100, <pc229 at kent.ac.uk> wrote:

> Thanks for the reply,
> buT I am still thinking that should be a bug in the optimizer, since  I  
> also tried to run my system like a metal and nothing gonna change.

If I were you, I would try without the "cell_dofree" option, which has not been maintained in awhile, to the point I'm not sure it is working as it should, especially for BFGS.

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/



More information about the users mailing list