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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