[CPMD-list] convergence problem on iron porphyrin

[Yong Zhang]

I just tried PCG MINIMIZE, all spin states (1,3, or 5) work.
But, why? :-(

Yong

On 7/30/06, Yong Zhang <zhangymall11 at gmail.com> wrote:
>
>
> > what version of CPMD are you using?
> > this can have a number of reasons. can you send me your
> > inputs, so i can try to reproduce that.
>
>
>
>
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