Earlier I've already raised the issue about calculations of components
of spin momentum in crystal coordinate system and got some useful
recommendations.
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19688.html
However, only now I came up with the idea of how to perform these
calculations if I need to have such data in the form of some arrays of
sx, sy, sz values for all (Energy, vector k) states separately. I have
just created case.job with the set of actions:
x lapw1 -up -band
x lapw1 -dn -band
x lapwso -up
x lapw2 -so -up -band -all {$En} {$En}
x lapwdm -up -so
that are performing within the cycle for all necessary pairs of E and
k values.
Energy values are reading from the case.energysoup file and
case.klist_band always contains one vector k.
However, I was surprised to find that setting emin emax for lapw2
doesn’t effect on the result of lapwdm and I get the same values of
sx, sy, sz for all energy values.
I just don’t understand why it happens. Could anyone help me with this
problem?
Sincerely yours,
Artem Tarasov
Department of Solid State Electronics
SPSU.
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