[gpaw-users] Simple code, yet did not converge, please help

[Ask Hjorth Larsen]

Hi

On Sun, 16 Jan 2011, Yuelin Li wrote:

> Thanks for the reply.
> 
> I also tried without the line magmoms=[1] and even with out the line, same
> result. 
> Tried hund and spinpol and looks like the code recognize either.
> I assume a neutral O atom has no spin, is this script right in doing it?

Did it converge with hund?  Specify hund but not magmom.

A neutral O atom is supposed to have a spin of +2.

(If you want to converge the spin-paired atom you may need a nonzero Fermi 
smearing, but this is uninteresting)


Regards
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