[gpaw-users] How to get reasonable magnetic moments ?

[Jens Jørgen Mortensen]

On Fri, 2010-11-05 at 11:26 +0100, Wei-Bing Zhang wrote:
> Hi all
> 
> Recently, I try to do some test calculations about bulk Nickel using
> gpaw. And I found some strange results about magnetic moments. The
> magnetic moment change largely with smearing parameters of FermiDirac
> method and seems to be smaller than the results in literature.

What is the literature value?  What functional are you using and what
lattice constant?

>  And I
> check the gpaw-setup and find that the PAW potential did not include
> Non linear core correction, which should be important to magnetic
> system.

The PAW method works with the full core density, so it doesn't need a
NLCC - those are for pseudo potentials.

>  I am not sure whether i understand the problem. If I want to
> get a reasonable magnetic moments, what should i do?? any suggestion
> will be appreciated!

Did you converge the magnetic moment with respect to number of k-points?

Jens Jørgen

> parameter moments
> 0.01 [ 0.61319955]
> 0.02 [ 0.61328128]
> 0.03 [ 0.61175437]
> 0.04 [ 0.6088879]
> 0.05 [ 0.60540485]
> 0.1 [ 0.58561697]
> 0.15 [ 0.53254744]
> 0.2 [ 0.39047028]
> 
> 
> wei-bing zhang
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