[Wien] fold2Bloch installation problem.

[Oleg Rubel]

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 <gsabo at crimson.ua.edu> 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" <orubel at lakeheadu.ca>
>> To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
>> 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 <sanjeev at 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
>>> ------------------------------------------------------------------
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