[Wien] Spin expectation values

[Peter Blaha]

Obviously, for such a task you need to include spin-orbit coupling.

And then there is the package lapwdm  which can do this.

Usually, it would give you S integrated over the occupied bands of the 
BZ. Either you modify the code such that it prints the info also for 
each k-point, or you can of course also calculate a single k-point (in 
case.klist) and run lapw2 (with TEMP) and lapwdm for this single k-point.

Regards

On 11/25/19 12:29 AM, Artem Tarasov wrote:
> Dear Wien2K users,
> 
> Now my task consists in obtaining spin expectation values for each 
> valence electron state. In other words, <\psi S \psi> values.
> Earlier I performed such task in other program package, that was capable 
> of outputting sets of Sx, Sy and Sz values for all valence electrons
> in each k-point of a band structure. Does Wien2K has similar functionality?
> 
> Sincerely yours,
> Artem Tarasov
> Department of Solid State Electronics
> SPSU.
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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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