In addition to Dr. Abo suggestions: Generation of the k-path for unfolding can be tricky. It is generated keeping in mind the k-path you aim for the plot after unfolding + k-points that are not explicitly on the path, but can contribute there after unfolding. For instance, is you aim for the path (0,0,0)-(0,0,1/2) to plot with Matlab script, the *.klist_band should include points between (0,0,-1/2)-(0,0,1/2). More complex paths need much more thinking, though.
Maciej Polak from Wroclaw is working on a code to assist with the *.klist_band generation for unfolding. As far as I know he is ready to release it. You might have the first opportunity to test :) As to the Matlab error, it might be useful to share the script in full. Oleg > On May 17, 2016, at 08:38, Gavin Abo <[email protected]> wrote: > > Regarding the matlab error, that is probably something Dr. Rubel would need > to look into. It might have something to do with the eps variable that is > used (on line 60). I don't see it defined in a preceding line. > > The .klist_band should be created just like before a band structure > calculation, either using XCrySDen, the WIEN2k templates, or by hand. It > looks like the .unfolded was replaced by .f2b. The .f2b file is created by > fold2Bloch. > > On 5/16/2016 10:35 PM, Dr. Sanjeev Kumar Srivastava wrote: >> Dear Oleg/Gavin/Wien2K users >> >> I am trying to follow the instructions. However, I am getting the following >> error in MatLab: >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >>>> ubs_dots >> ??? Error using ==> axis>LocSetLimits >> Vector must have 4, 6, or 8 elements. >> >> Error in ==> axis at 96 >> LocSetLimits(ax(j),cur_arg); >> >> Error in ==> ubs_dots at 84 >> axis([0 max(L) min((ENE-Ef)*ry2ev) max((ENE-Ef)*ry2ev)]) >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> >> Certainly, I need your help here. >> >> Further, the Tutorial directories contain case.klist_band, case.struct and >> case.unfolded files. They must have come from a previous calculation. >> case.struct is clear, but which are the files from the previous run that >> should be copied as .klist_band (perhaps generated after a bandstructure >> calculation) and .unfolded in a new directory for fold2Bloch calculations? I >> hope I am able to express myself properly. >> >> 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: "Oleg Rubel" <[email protected]> >> To: "A Mailing list for WIEN2k users" <[email protected]> >> Sent: Monday, May 16, 2016 4:47:10 PM >> Subject: Re: [Wien] fold2Bloch installation problem. >> >> 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 >>> <[email protected]> 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 >>> ------------------------------------------------------------------ > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
