[Wien] Problem running fold2bloch interface with wien2k_17

[Laurence Marks]

A question out of curiosity. When you are comparing the Matlab and Octave
versions, are you using mkl + OMP_NUM_THREADS for both?

--
Professor Laurence Marks (Laurie)
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Sun, Apr 23, 2023, 16:08 Rubel, Oleg <rubelo at mcmaster.ca> wrote:

> Dear Gavin,
>
> Many thanks for letting me know about all of those inconsistencies. I
> fixed the links. Also the ubs_dots_w2k_octave.m script was revisited to fix
> issues that you mentioned. I had to make some kind of a  progress bar
> because it takes relatively long to run for a realistic scenario. For some
> reason the MATLAB version of the same (ubs_dots.m) runs an order of
> magnitude faster. All updates were pushed to GitHub.
>
> Thank you once again
> Oleg
>
> > -----Original Message-----
> > From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> On Behalf Of
> > Gavin Abo
> > Sent: Wednesday, April 19, 2023 1:04 AM
> > To: wien at zeus.theochem.tuwien.ac.at
> > Subject: Re: [Wien] Problem running fold2bloch interface with wien2k_17
> >
> > Dear Oleg,
> >
> > The tutorial 1 at:
> >
> >
> https://github.com/rubel75/fold2Bloch-Wien2k/wiki/Tutorial-1:-Lattice-of-
> > Hydrogen-atoms
> >
> > It has:
> >
> >
> > ~/fold2Bloch/fold2Bloch -c 6-atom2D.vector "''1 0 0:0 2 0:0 0 3''"
> >
> > Cannot remember for sure but that might not have worked starting with
> > (double quote)(single quote)(single quote).  I think it needed to be
> (double
> > quote)(single quote).  Similarly ending with (single quote)(double
> quote).
> >
> > The ubs_dot.m link seems to be broken pointing to:
> >
> >
> > https://github.com/rubel75/fold2Bloch/blob/master/Utils/ubs_dots.m
> >
> >
> > The working link now appears to be:
> >
> > https://github.com/rubel75/fold2Bloch-
> > Wien2k/blob/master/utils/ubs_dots.m
> >
> > It might just be me, but instead of the matlab script, I like using the
> octave
> > script at:
> >
> >
> > https://github.com/rubel75/fold2Bloch-
> > Wien2k/blob/master/utils/ubs_dots_w2k_octave.m
> >
> >
> > However, if I recall correctly, the script failed to run right.
> >
> > The ubs_dots.m has line 43:
> >
> > roundOffErrK = 0.000001; % this is the round off error 1/3 = 0.333333 +
> err
> >
> > and it has lines 70-72:
> >
> >
> > epsk = [roundOffErrK roundOffErrK roundOffErrK]; % k rounding error epsk
> =
> > coordTransform(epsk,G); % transform to Cart. coords epsk =
> > sqrt(dot(epsk,epsk)); % get magnitude of the vector
> >
> >
> > I believe I had to add line 43 after line 54 and lines 70-72 between
> lines 72 and
> > 73 in the current ubs_dots_w2k_octave.m for it to work.
> >
> >
> > Regarding Tutorial 2 at:
> >
> >
> >
> https://github.com/rubel75/fold2Bloch-Wien2k/wiki/Tutorial-2:-Bismuth-in-
> > GaAs
> >
> >
> > It has:
> >
> > ~/fold2Bloch/fold2Bloch -c Ga8As7Bi1.vector 2:2:2
> >
> > According to your post below, that needs to be:
> >
> >
> > ~/fold2Bloch/fold2Bloch -c 6-atom2D.vector "'2 0 0:0 2 0:0 0 2'"
> >
> > The link to ubs_dot.m for Ga8As7Bi1.unfolded for reproducing the
> tutorial 2
> > plot seems to be broken (for me it leads me to a github page with a 404
> error).
> >
> >
> > Thanks,
> >
> > Gavin
> > WIEN2k user
>
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