[Wien] fold2Bloch installation problem.

Tue May 17 06:44:16 CEST 2016

Once again, the angry faces are a combination of x and (.

----------------------------------------------------------------
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: "Dr. Sanjeev Kumar Srivastava" <sanjeev at iitkgp.ac.in>
To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
Sent: Tuesday, May 17, 2016 10:10:53 AM
Subject: Re: [Wien] fold2Bloch installation problem.

In continuation with my last mail......
Sorry! The angry faces represent just the set of characters x(

----------------------------------------------------------------
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: "Dr. Sanjeev Kumar Srivastava" <sanjeev at iitkgp.ac.in>
To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
Sent: Tuesday, May 17, 2016 10:05:13 AM
Subject: Re: [Wien] fold2Bloch installation problem.

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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