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-boun...@zeus.theochem.tuwien.ac.at> On Behalf Of > Gavin Abo > Sent: Wednesday, April 19, 2023 1:04 AM > To: wien@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 _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html