cha"
To: "wien@zeus.theochem.tuwien.ac.at"
Subject: [Wien] Wavefunctions and System Hamiltonian
Message-ID: <451a1bb20bd04cfeb04509153b4a1...@pi1.uni-stuttgart.de>
Content-Type: text/plain; charset="iso-8859-1"
Greetings,
after I finished a calculation I would like to obtain
+
From: "Polatkan, Sascha"
To: "wien@zeus.theochem.tuwien.ac.at"
Subject: [Wien] Wavefunctions and System Hamiltonian
Message-ID: <451a1bb20bd04cfeb04509153b4a1...@pi1.uni-stuttgart.de>
Content-Type: text/plain; charset="iso-8859-1"
Greetings,
after
Please remember: You get number_of_k * number_of_bands "wavefunctions
in a solid". I.e. typically 1000-1 wavefunctions.
So you need to know "which wf" you want to investigate in detail.
Otherwise, please read my respond a couple of weeks ago about wave
functions.
after I finished a calc
Greetings,
after I finished a calculation I would like to obtain the final wavefunctions
of my system, and if possible, also the Hamiltonian.
I would like to do this, because I want to display system characteristics with
my own code. Or maybe tweak something here and
there and observe what chang
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