[Wien] Properties of wave functions

Fecher, Gerhard fecher at uni-mainz.de
Thu Jun 11 10:06:01 CEST 2020


Dear all,
Is there an easy way to find the properties of the Kohn-Sham wavefunction at a given energy and momentum?
Say for example for a well defined k-vector and the Fermienergy, that is for a band crossing EF.

In case of spin orbit interaction the wave functions are complex and thus have an amplitude and a phase,
is it possible to find the phase of the wave function (or partial waves) somewhere in the output of Wien2k ?
(phase can indeed be calculated from real and imaginary part, that would be an easy part, but only if they are available)

Maybe there is something that I did not respect, from a naive point of view.

If possible there might also exist some other programs that provides it, it's for curiosity.

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
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