[Wien] orbital part of magnetic susceptibility

[Peter Blaha]

In a spin-polarized case, you have an internal magnetic moment (field). 
This is usually MUCH larger (eg. in bcc Fe ~ 30 T) than the induced 
field due to an external magnetic field (ppm or %, i.e. 0.1 T for an 
external field of 10 T).

To calculate the internal magnetic field, you look at the spin contact 
term (:HFF in scf) and include spin-orbit coupling and use lapwdm to 
calculate orbital and dipolar fields (check out lecture notes on 
hyperfine fields in our workshop notes).


Am 11.05.2019 um 18:15 schrieb karima Physique:
> Dear Prof. P. Blaha and Wien2k users;
> 
> 1) how to calculate the orbital part of susceptibility for spinpolarized 
> case using
> x nmr lapw -mode in1
> do I have to run spin-up after I calculate the spin-dn and after do the 
> sum.?
> 2) the found value , does it contain the part of Langevin orbital 
> susceptibility ?
> 
> Thank you in advance
> 
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-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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