Please remember: You get number_of_k * number_of_bands "wavefunctions
in a solid". I.e. typically 1000-10000 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 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 changes, to understand the system better. I'd
like to have both k-space and real space representations.
If I understand right, I should be able to extract a list of spherical
harmonics and interstitial orbitals for each atom, and constants
for weighting, which the Wien2k calculates for me.
--------------------------------------
I'm not sure how to understand this question. The Hamiltonian is kinetic
energy + eff.Potential.
Or do you mean the Hamilton matrix elements, H_ij(k). In principle you
can change the code and print this matrix. But the matrix is huge and
depends on k !
The Hamiltonian should have a predefined set of elements from which I
choose when I initialize the calculation. It should be obtainable
from the inputs already.
But I can't quite figure out how to get to the information. I hope you
can help me out here.
Kind regards,
SP
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at
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