[Wien] Fwd:

[Peter Blaha]

The error depends on how large the Blm component is. Usually it should 
be SMALL and therefore for an qualitative analysis negligible.

However, there could be local orbitals and "Clm"s in certain cases, 
which could lead to errors of 100 %.

On 11/24/2014 10:00 AM, huimei liu wrote:
>
> Dear Wien2k designers and users:
> It seems I want more than  the spin-up and dn contribution for a state.
> I 'd like to draw the spin texture.
>
> I want to calculate the spin direction for a state (k-point +
> band-index)  using the formalism <ψ|σ|ψ> to evaluate the x,y and z
> component of spin. Since I can get the Alm and Blm of the Wave function
> :ψ can be written as the sum of [Alm*ul(r)+Blm*ul'(r)]Ylm. Here is the
> question, if I use Alm only to calculate  <ψ|σ|ψ>, can I get the  close
> answer?  Or can anyone tell me the margin of error of using Alm only
> compared with using Alm and Blm toghther.
>
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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