I guess you really have to understand the APW method first.
If you get 120 bands, this is because of the restriction that only
eigenvalues between eg -12 to +1.5 Ry are calculated.
Depending on your RKMAX I'd estimate that the Hamiltonian is 500x500 to
1000x1000.
-----------
You can print the eigenvectors using an option in case.in1, see UG
-----------
The subroutine seclr4.F solves the generalized eigenvalue problem.
You can add a print statement at the beginning to print H (and S).
(Note, that only a triangle of H is actually calculated.
----------
Good luck with the interpretation of these elements ...
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.
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Previous messages are below:
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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
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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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