[Wien] Problem running fold2bloch interface with wien2k_17

[Rubel, Oleg]

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