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

[Wei-Bing Zhang]

2010/11/5 Jens Jørgen Mortensen <jensj at fysik.dtu.dk>:
> 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?

Thanks for this reply. It seems that i made a mistake. I compared the
result(0.39) obtained using smearing parameters 0.2 to the
reference(0.63, PBE, a:3.522, vasp code) and then get the previous
wrong statement(possibly, a smearing parameter 0.2 is normal value in
other code ). Sorry.
The result(0.61) obtained using small smearing
parameter(Kpoints:16x16X16,h=0.18, The default parameter in ASE) seems
to be comparable.I also check the convergence about k-points which
suggest 16x16x16 is enough.
 Could you give me some simple clue about variance of magnetic moment
with respect to smearing parameters? Thanks .

>>  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.
Good, Thanks.



>
>> 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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>
>

Wei-Bing Zhang