[Wien] Alm(spin up) and Alm(spin down) from the lapw2+SOC

[Peter Blaha]

Where is the problem ?
With so you cannot say eigenvalue i is ONLY spin-up, but it has a well-defined up and dn component.

Just normal run of x lapw2 -so -up -alm

Am 19.11.2014 13:38, schrieb huimei liu:
> Dear Wien2k designers and users,
>  >          I want to get the wave function in detail,i.e coeffeients  like Alm Blm. When the SOC effects were included in the calculations, I can't diff the up part from
> the down part. Here is the question: how can I get Alm(spin up) and Alm(spin down) from the lapw2+SOC calculations individuallly? Could anyone tell me how to perform it?
>  >
>  > Thank you very much!
>
>
>
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-- 
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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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