[Wien] Fwd:

[huimei liu]

If so, where can I get ul(r,E2,l) file?
Is there any output files that can directily tell me <ψ|σ|ψ> ?
Thank you very much!

2014-11-24 17:20 GMT+08:00 Peter Blaha <pblaha at theochem.tuwien.ac.at>:

> 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
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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