[Pw_forum] Differing bond lengths from relax calculation

[Giuseppe Mattioli]

Dear Izaak
Difficult to say, without looking at your input file.
Do you obtain similar results without the U correction?
Yours
Giuseppe

On Wednesday 06 October 2010 22:41:22 Izaak Williamson wrote:
> Dear members,
>
> I am running a relax calculation on trimers of the type M-N-M where M
> describes a magnetic atom. I am running them as spin-polarized calculations
> with Hubbard-U. The shape of the unit cell is cubic. I want to find out the
> equilibrium bond length (M-N). Since the cluster is symmetric, I would
> expect that both M-N-M bond lengths would be same. But, it turns out that
> two bond lengths are different. Why is this happening? Any help would be
> much appreciated.
>
> Thanks for any help,
>
> Izaak Williamson
> Research Assistant
> Physics Department
> Boise State University



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   Giuseppe Mattioli                            
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