[QE-users] definition of the hyperfine coupling constant in QE-GIPAW

[Gregor Mali]

Hello.


Isotropic hyperfine coupling constants A_iso, calculated by QE-GIPAW, can differ by a large factor from A_iso, obtained by Orca. The factor depends on the number of unpaired electrons in the unit cell (used in QE) and in the cluster model (used in Orca). In Orca, A_iso is proportional to spin-density at the position of a nucleus divided by <S_z>. <S_z> is the maximum value of the z component. What is the definition of A_iso in QE-GIPAW? Is it perhaps proportional to spin-density multiplied by S(S+1)/<S_z>?


Thanks in advance!


Gregor Mali

National Institute of Chemistry

Ljubljana, Slovenia
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