[Wien] Fwd:

[Peter Blaha]

I guess, what you ant to know is the spin-up and dn contribution for a
state (k-point + band-index) of a spin-polarized calculation including
spin-orbit.

You don't need to calculate anything, this info is readily available.

x lapw2 -up -so -qtl
x lapw2 -dn -so -qtl

And consult the output2up/dn files. You can find the partial charges
for spin-up and dn for each state, which are your <psi|s|psi> expectation values.

Am 21.11.2014 14:04, schrieb huimei liu:
> Dear Wien2k designers and users,
>           I want to calculate the spin direction of some special kpoints such as :Gamma (0 0 0). Since I already get the coeffeients  like Alm Blm. Can I just perform
> <*ψ*|σ|*ψ*> to evaluate the spin direction using Alm instead of both of Alm and Blm? Or can you tell me the difference between these two methods?
> If it is not OK to perfrom using Alm only, can anybody tell me how to read the radial wavefuction  u（r） case.radwf
>           Thank you very much!
>
>
>
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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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