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  • #233

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Opened Jan 08, 2019 by Vasily Tseplyaev@tsep
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forceTheorem makes wrong estimations of spin spiral energy

The force theorem calculation of spin spiral dispersion seems to not work properly.

Let us consider a fcc bulk Fe structure. The problem is that when I run a forceTheorem calculation with beta=0.000 I expect to see no energy difference between different q-vectors since there is no actual spin rotation (SQA || z). However, I obtain such results:

q-vector Energy, eV
0.000 0.000 0.000 1.87833122735693
0.125 0.125 0.000 0.496156085857061
0.250 0.250 0.000 0.0921295896478881
0.375 0.375 0.000 0.0
0.500 0.500 0.000 0.0487845728566691
0.000 0.000 0.000 1.87833122735693
0.125 0.125 0.000 0.496156085857061

e.g. it is reproducible in a single forceTheorem loop. ForceTheorem input: inp.xml

The same calculation using the OLD FLEUR gives correct difference in energy between q-vectors:

q-vector sum of eigenvalues, Htr
0.000 0.000 0.000 -735.499128072800
0.125 0.125 0.000 -735.499128072800
0.250 0.250 0.000 -735.499128072800
0.375 0.375 0.000 -735.499128072800
0.500 0.500 0.000 -735.499128072800

ForceTheorem input for q=0.125 0.125 0.000: inp_old nocoinp_old

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Reference: fleur/fleur#233