[Wien] Wavefunctions and System Hamiltonian

[Peter Blaha]

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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-- 
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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: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
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