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  • #569
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Issue created Feb 15, 2021 by Sergii Grytsiuk@grytsiuk

Noco+SOC is broken (was:Why sign minus is assigned to the y-component of the orbital moment in orbMagMoms.f90 ?)

Dear FLEUR developers, please have a look to the file orbMagMoms.f90 in the cdn_mt directory, because it says:

 38       slxmom = clmom(1,iType,1)+clmom(1,iType,2)
 39       slymom = clmom(2,iType,1)+clmom(2,iType,2)
 40       slmom =  clmom(3,iType,1)+clmom(3,iType,2)
 41
 42       IF (any(noco%l_unrestrictMT)) THEN
 43          szglobal=clmom(3,iType,1)+clmom(3,iType,2)
 44          sxglobal=clmom(1,iType,1)+clmom(1,iType,2)
 45          syglobal=clmom(2,iType,1)+clmom(2,iType,2)
 46       END IF
 47
 48       IF (noco%l_noco) THEN
 49          thetai = nococonv%beta(iType)
 50          phii   = nococonv%alph(iType)
 51
 52          !Fix of sign of moment in first variation calculations. Perhaps it would be better to understand this :-(
 53          !slxmom=-1*slxmom
** 54          slymom=-1*slymom **
 55          !slmom=-1*slmom

Why opposite sign is assigned to slymom in line 54?

With this switch, I am getting Chiral orbital moments, while correct directions of the orbital moments are expected.

Thank youFeGe_v26vsMax3.pdfMax3_Ph45.zipv26_Ph45.zip

Edited Mar 23, 2021 by Daniel Wortmann
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