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

[Wei-Bing Zhang]

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. 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. 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!


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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