Re: [Wien] qtl printed output issue

[Peter Blaha]

I guess I know what happens:

In WIEN2k_23 when you execute   x qtl
we run firstx lapw2 -fermi -qtl (-so)  before actually the qtl 
program is executed, because we want to make sure that the qtl program 
uses consistent *scf2 and *weight files (for instance when you changed 
to a denser k-mesh).


However, you are using the qtl program for a bandstructure plot
(did you used before   x lapw1 -band !!??), and thus this
x lapw2 -so  -fermi   step must fail because the k-mesh is not 
consistent (it is missing the  -band switch, but   qtl does not support 
it so far).


In any case, I think you can neglect this error.

Regards
Peter Blaha



Am 03.02.2023 um 18:30 schrieb pluto via Wien:

Dear All,

When running "x qtl" I am getting an error message printed in Wien 23.1 
edition, see below. I tested this in couple of different test cases, 
with and without FM and SOC, always the same error.


It seems this error message does not affect anything. The case.qtl file 
is created, and I can use "spaghetti" and "plot bandstructure" to plot 
the "fat bands" in w2web and everything looks fine.


Can I ignore the error?

bash-5.1$ x qtl -up -so
FERMI - Error
0.015u 0.003s 0:00.01 100.0%    0+0k 0+552io 0pf+0w
  QTL END
28.708u 0.507s 0:08.70 335.6%    0+0k 0+53792io 13pf+0w

Best,
Lukasz
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--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at
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[Wien] qtl printed output issue

[pluto via Wien]

Dear All,

When running "x qtl" I am getting an error message printed in Wien 23.1 
edition, see below. I tested this in couple of different test cases, 
with and without FM and SOC, always the same error.


It seems this error message does not affect anything. The case.qtl file 
is created, and I can use "spaghetti" and "plot bandstructure" to plot 
the "fat bands" in w2web and everything looks fine.


Can I ignore the error?

bash-5.1$ x qtl -up -so
FERMI - Error
0.015u 0.003s 0:00.01 100.0%0+0k 0+552io 0pf+0w
 QTL END
28.708u 0.507s 0:08.70 335.6%   0+0k 0+53792io 13pf+0w

Best,
Lukasz
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Re: [Wien] Wavefunctions and System Hamiltonian

[Peter Blaha]

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.








Previous messages are below:





Message: 1
Date: Wed, 1 Jun 2022 12:22:11 +
From: "Polatkan, Sascha" 
To: "wien@zeus.theochem.tuwien.ac.at"
         
Subject: [Wien] Wavefunctions and System Hamiltonian
Message-ID: <451a1bb20bd04cfeb04509153b4a1...@pi1.uni-stuttgart.de>
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 
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Wavefunctions and System Hamiltonian
Message-ID:
         <2bc0421b-1672-b6d5-d298-f3e109d45...@theochem.tuwien.ac.at>
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 1000-1 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