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-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Tran, Fabien [fabien.t...@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-boun...@zeus.theochem.tuwien.ac.at> on behalf of Fecher, Gerhard <fec...@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 ________________________________________ _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html