[Wien] Properties of wave functions

[Fecher, Gerhard]

Thanks, I will try it

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
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Tran, Fabien [fabien.tran at tuwien.ac.at]
Gesendet: Donnerstag, 11. Juni 2020 10:21
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Properties of wave functions

lapw7 may be helpful (?) but it works only with LAPW basis set (not with APW+lo).

________________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Fecher, Gerhard <fecher at uni-mainz.de>
Sent: Thursday, June 11, 2020 10:06 AM
To: A Mailing list for WIEN2k users
Subject: [Wien] Properties of wave functions

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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