No, as shown in Tutorial 1 [1,2], case.vector, case.struct, and case.klist are provided from the SCF calculation, where case.klist was created when it was renamed from case.klist_band. That is what the following commands in the tutorial do (starting in the case directory):

mkdir f2b
cp case.vector case.struct case.klist_band f2b
cd f2b
mv case.klist_band case.klist

Then, when you run fold2Bloch in the f2b directory (containing case.vector, case.struct, and case.klist) using the command:

~/fold2Bloch/fold2Bloch -c case.vector 1:2:3

you should see that it creates case.f2b for the final plotting with the .m files.

Since ubs_dots.m looks like it will generate a different looking plot than that of ubs.m, the older ubs.m file is needed from the github repository [ ] in order to reproduce the plot shown in Tutorial 1.

Notice that .unfolded in the tutorial [1] should be changed to .f2b.

[1] [2]

On 5/20/2016 12:56 AM, Dr. Sanjeev Kumar Srivastava wrote:
Dear Gavin/Maciej/All

Thank you very much for the help and the suggestion.

I have now installed the 2014a version of MatLab (earlier I had a lower 
version), but still have the same problem with ubs_dots.m. However, the ubs.m 
file provided by Gavin worked absolutely well. I really don't understand why I 
am having the problem with the former!

Certainly, I shall be waiting for Maciej's code.

However, at this stage, I would like to know which file (apart from the .struct 
and .klist_band) from a previous SCF calculation I should import to the 
directory where I want to do the fold2Bloch? If I understand right, I need to 
provide a .unfolded file, and then fold2Bloch creates a .f2b file for the final 
plotting. But I don't find any .unfolded file in a Wien2K calculation!

Best regards


Dr. Sanjeev Kumar Srivastava
Associate Professor
Department of Physics
Indian Institute of Technology Kharagpur
Kharagpur 721302

Ph.:     0091-3222-283854 (Office)
          0091-3222-283855 (Residence)
Mobile:  0091-9735444091

----- Original Message -----
From: "Maciej Polak" <>
To: "A Mailing list for WIEN2k users" <>
Sent: Thursday, May 19, 2016 6:12:26 PM
Subject: Re: [Wien] fold2Bloch installation problem.

Dear Sanjeev,

I looked through your ubs_dots.m file, and it looks fine. I never had
any problems with it, and I run it on two different versions of matlab
(2014a, 2012a (windows)). I copied your script and it works fine on both
versions as well. I tried making some common mistakes that you could
have made, but none gave me the errors you got. What version of matlab
are you running? Try one of those I mentioned, since they definitely
work. I'm sure one of your coworkers will have those versions, and for
this stage of unfolding you only need your unfolded file and the
ubs_dots.m, WIEN2k is no longer needed.

As for the klist_band file generator. I'm working on that intensively
and I believe it should be ready in a week or two. The stage it is at
now is definitely not user friendly but i'm working on that too. I will
let you know when its finished.

Best regards

Maciej Polak
Wien mailing list

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