ien@zeus.theochem.tuwien.ac.at&q=from:%22Peter+Blaha%22>
Mon, 04 Dec 2017 06:13:01 -0800
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Of course all the wave functions are normalized. It comes automatically
after solving the generalized eigenvalue probl
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Mon, 04 Dec 2017 06:13:01
-0800<https://www.mail-archive.com/search?l=wien@zeus.theochem.tuwien.ac.at&q=date:20171204>
Of course all the wave functions are normalized. It comes automatically after
sol
Of course all the wave functions are normalized. It comes automatically
after solving the generalized eigenvalue problem in lapw1.
Without properly normalized wave functions, how should we calculate an
electron density which yields the desired number of electrons ??
Why did you modify the code
Dear WIEN2K users and developers,
I am currently playing with the wavefunctions in WIEN2K in order to compute
material-dependent properties. I must then extract them !
I managed to extract the relevant quantities (C_nk(G), the coefficents A_lm,
B_lm, C_lm and the radial functions) in order to
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