Please check fold2Bloch/Utils/ubs_dots.m It is a matlab script. Variables in “Init. parameters” section should be modified for your individual structure. If I recall correctly, matlab R2014a was the latest version that creates “petty” dot plots. Mathworks modified their plot engine later and acknowledged that this broke some features.
Oleg > On May 16, 2016, at 2:36 AM, Dr. Sanjeev Kumar Srivastava > <sanj...@iitkgp.ac.in> wrote: > > Dear Gavin/Wien2K users > > Can I get the next set of instructions - how to plot the bandstructure after > the unfolding? > > Best regards > > Sanjeev > > ---------------------------------------------------------------- > Dr. Sanjeev Kumar Srivastava > Associate Professor > Department of Physics > Indian Institute of Technology Kharagpur > Kharagpur 721302 > India > > Ph.: 0091-3222-283854 (Office) > 0091-3222-283855 (Residence) > Mobile: 0091-9735444091 > ------------------------------------------------------------------ > > ----- Original Message ----- > From: "Dr. Sanjeev Kumar Srivastava" <sanj...@iitkgp.ac.in> > To: "A Mailing list for WIEN2k users" <wien@zeus.theochem.tuwien.ac.at> > Sent: Monday, May 16, 2016 11:56:21 AM > Subject: Re: [Wien] fold2Bloch installation problem. > > Dear Gavin > > Thanks a lot. It just worked so smoothly! I realize now that instead of > downloading the package, I was saving individual files from web and that led > to the html thing. > > Best regards > > Sanjeev > > ---------------------------------------------------------------- > Dr. Sanjeev Kumar Srivastava > Associate Professor > Department of Physics > Indian Institute of Technology Kharagpur > Kharagpur 721302 > India > > Ph.: 0091-3222-283854 (Office) > 0091-3222-283855 (Residence) > Mobile: 0091-9735444091 > ------------------------------------------------------------------ > > ----- Original Message ----- > From: "Gavin Abo" <gs...@crimson.ua.edu> > To: "A Mailing list for WIEN2k users" <wien@zeus.theochem.tuwien.ac.at> > Sent: Monday, May 16, 2016 3:01:36 AM > Subject: Re: [Wien] fold2Bloch installation problem. > > It looks like there is probably something wrong with your file > fold2Bloch.F90. In the compiler output, it looks like it found html > tags like </td> in fold2Bloch.F90. If you look at the fortran code [ > https://github.com/rubel75/fold2Bloch/blob/master/fold2Bloch.F90 ], it > does not look like it should have any html it that file. > > I was not able to reproduce the problem when following the install > instructions [ https://github.com/rubel75/fold2Bloch/wiki/Installation ] > as you can see below. > > Downloaded and unzipped fold2Bloch: > > username@computername:~$ wget -O fold2Bloch.zip > https://github.com/rubel75/fold2Bloch/archive/master.zip > ... > username@computername:~$ unzip fold2Bloch.zip > ... > username@computername:~$ mv fold2Bloch-master/ fold2Bloch/ > > Compiled fold2Bloch: > > username@computername:~/Downloads$ cd fold2Bloch/ > username@computername:~/Downloads/fold2Bloch$ ifort -warn all > -diag-disable 8290 -traceback -free util.F fold2Bloch.F90 -o fold2Bloch > > Tested the installation following Tutorial 1 [ > https://github.com/rubel75/fold2Bloch/wiki/Tutorial-1:-Lattice-of-Hydrogen-atoms > > ]: > > username@computername:~/fold2Bloch$ cd Tutorials/Tutorial_1/ > username@computername:~/fold2Bloch/Tutorials/Tutorial_1$ mkdir 6-atom2D > username@computername:~/fold2Bloch/Tutorials/Tutorial_1/6-atom2D$ cp > ../6-atom2D.* . > username@computername:~/fold2Bloch/Tutorials/Tutorial_1/6-atom2D$ > init_lapw -b -numk 100 > ... > username@computername:~/fold2Bloch/Tutorials/Tutorial_1/6-atom2D$ run_lapw > ... > in cycle 6 ETEST: .0005691950000000 CTEST: .0004724 > hup: Command not found. > LAPW0 END > LAPW1 END > LAPW2 END > CORE END > MIXER END > ec cc and fc_conv 1 1 1 > >> stop > username@computername:~/fold2Bloch/Tutorials/Tutorial_1/6-atom2D$ x > lapw1 -band > ... > username@computername:~/fold2Bloch/Tutorials/Tutorial_1/6-atom2D$ mkdir f2b > username@computername:~/fold2Bloch/Tutorials/Tutorial_1/6-atom2D$ cp > 6-atom2D.vector 6-atom2D.struct 6-atom2D.klist_band f2b > username@computername:~/fold2Bloch/Tutorials/Tutorial_1/6-atom2D$ cd f2b > username@computername:~/fold2Bloch/Tutorials/Tutorial_1/6-atom2D/f2b$ mv > 6-atom2D.klist_band 6-atom2D.klist > username@computername:~/fold2Bloch/Tutorials/Tutorial_1/6-atom2D/f2b$ > fold2Bloch -c 6-atom2D.vector 1:2:3 > username@computername:~/fold2Bloch/Tutorials/Tutorial_1/6-atom2D/f2b$ > ~/fold2Bloch/fold2Bloch -c 6-atom2D.vector 1:2:3 > *********************** > ** Fold2Bloch V 1.05 ** > ** Build May 29, 2014 ** > *********************** > Complex calculation indicated > FILE TO PROCESS: 6-atom2D.vector > /\/\/\ UNFOLDING VECTOR FILE /\/\/\ > Processing K-Point: 0.000 0.909 0.000 > Processing K-Point: 0.000 0.818 0.000 > Processing K-Point: 0.000 0.727 0.000 > Processing K-Point: 0.000 0.636 0.000 > Processing K-Point: 0.000 0.545 0.000 > Processing K-Point: 0.000 0.455 0.000 > Processing K-Point: 0.000 0.364 0.000 > Processing K-Point: 0.000 0.273 0.000 > Processing K-Point: 0.000 0.182 0.000 > Processing K-Point: 0.000 0.091 0.000 > Processing K-Point: 0.000 0.000 0.000 > Processing K-Point: 0.000 0.000 0.867 > Processing K-Point: 0.000 0.000 0.733 > Processing K-Point: 0.000 0.000 0.600 > Processing K-Point: 0.000 0.000 0.467 > Processing K-Point: 0.000 0.000 0.333 > Processing K-Point: 0.000 0.000 0.200 > Processing K-Point: 0.000 0.000 0.067 > > \/\/\/ UNFOLDING FINISHED SUCCESSFULLY \/\/\/ > Number of K points processed: 18 > Data was written to: 6-atom2D.f2b > Data format: KX, KY, KZ, Eigenvalue(Ry), Weight > 6-atom2D.klist matches the vector file. > > The above output indicates that the fold2Bloch executable ran successfully. > > On 5/15/2016 5:24 AM, Dr. Sanjeev Kumar Srivastava wrote: >> Dear Wien2K users >> >> I am trying to compile fold2Bloch with the prescribed command line : >> >> ifort -warn all -traceback -free util.F fold2Bloch.F90 -o fold2Bloch >> >> but am getting errors which reads at the end like the following: >> >> ---------------------------------------------^ >> fold2Bloch.F90(1851): error #5276: Unbalanced parentheses >> <td id="LC347" class="blob-code blob-code-inner js-file-line"> >> <span class="pl-k">if</span> (args(j)<span class="pl-k">.eq.</span><span >> class="pl-s"><span class="pl-pds">'</span>-r<span >> class="pl-pds">'</span></span>) <span class="pl-k">then</span> </td> >> --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------^ >> fold2Bloch.F90(1863): error #5276: Unbalanced parentheses >> <td id="LC350" class="blob-code blob-code-inner js-file-line"> >> <span class="pl-k">elseif</span> (args(j)<span >> class="pl-k">.eq.</span><span class="pl-s"><span >> class="pl-pds">'</span>-c<span class="pl-pds">'</span></span>) <span >> class="pl-k">then</span></td> >> -----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------^ >> (1865): catastrophic error: Too many errors, exiting >> (2794): catastrophic error: Too many fatal errors, exiting >> [ Aborting due to internal error. ] >> compilation aborted for fold2Bloch.F90 (code 1) >> >> >> Please help. >> >> ---------------------------------------------------------------- >> Dr. Sanjeev Kumar Srivastava >> Associate Professor >> Department of Physics >> Indian Institute of Technology Kharagpur >> Kharagpur 721302 >> India >> >> Ph.: 0091-3222-283854 (Office) >> 0091-3222-283855 (Residence) >> Mobile: 0091-9735444091 >> ------------------------------------------------------------------ > _______________________________________________ > 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 > _______________________________________________ > 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 > _______________________________________________ > 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 _______________________________________________ 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