# Re: [Wien] Spin expectation values

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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