[Wien] Fwd:

[huimei liu]

If so, how can I get the x and y compoent?
2014/11/22 3:22 AM于 "Peter Blaha" <pblaha at theochem.tuwien.ac.at>写道：
>
> 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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