[Wien] fold2Bloch installation problem.

[Gavin Abo]

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 [ 
https://github.com/rubel75/fold2Bloch/blob/821df9b0e0d76fa7b7e4f0e5846001f7fb3df57f/Utils/ubs.m 
] in order to reproduce the plot shown in Tutorial 1.

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

[1] 
https://github.com/rubel75/fold2Bloch/wiki/Tutorial-1:-Lattice-of-Hydrogen-atoms
[2] 
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14284.html

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
>
> 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: "Maciej Polak" <maciej.polak at pwr.edu.pl>
> To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
> 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
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