Dear Mr. Blaha,
sorry for the delayed response, but I would like to pick this up again. I do understand that the Hamiltonian is large and that I have to solve it for every k-point. If I run a calculation, I end up typically with around 120 bands. Then, if I understand correctly, I have to solve a 120x120 Hamiltonian for each k-point? That is feasible. My end goal is simply to calculate things like Berry phases, optical conductivities, electron densities, and energy bands myself. Also I want to understand the band couplings at arbitrary k-points. I could visualize these if I had the H_ij(k). You had mentioned that it is possible to print H_ij(k) (or hopefully save H_ij(k) to a file). What I had originally intended is to obtain H_ij(k) from the electron density myself, once Wien2k has finished a calculation, and thus finished approximating the electron density. To do this, it should calculate some sum of basis functions. If I had the amplitudes for this sum, and the Hamiltonian as a function of the density, I could set up very custom k-meshes, or recalculate bands on any machine without access to Wien2k, or visualize different contributions to the energies like exchange splittings or SOC resolved over k-space...or so I would think. I hope I'm not being naive here. Trying to implement the latter paragraph is overkill and probably not too useful. But if you could instruct me how to save the H_ij(k) to a file, that would be very helpful. Can the eigenvectors be saved too? They are saved in the case.vector files (I guess?), but these I cannot read. I do understand that these files are massive, but I really would like to use them. Kind regards, SP. ---------------------------------------------------------------------------------------------------------------------------------------------------- Previous messages are below: ---------------------------------------------------------------------------------------------------------------------------------------------------- Message: 1 Date: Wed, 1 Jun 2022 12:22:11 +0000 From: "Polatkan, Sascha" <[email protected]> To: "[email protected]" <[email protected]> Subject: [Wien] Wavefunctions and System Hamiltonian Message-ID: <[email protected]> Content-Type: text/plain; charset="iso-8859-1" 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 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. 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 -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20220601/9d2de1a9/attachment-0001.htm> ------------------------------ Message: 2 Date: Wed, 1 Jun 2022 20:24:51 +0200 From: Peter Blaha <[email protected]> To: [email protected] Subject: Re: [Wien] Wavefunctions and System Hamiltonian Message-ID: <[email protected]> Content-Type: text/plain; charset=UTF-8; format=flowed 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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