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