[Wien] fold2Bloch installation problem.

[Dr. Sanjeev Kumar Srivastava]

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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