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" <oru...@lakeheadu.ca>
To: "A Mailing list for WIEN2k users" <wien@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 
<sanj...@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
------------------------------------------------------------------
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Reply via email to