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

[Lorenzo Paulatto]

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



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