In continuation with my last mail......
Sorry! The angry faces represent just the set of characters x(
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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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----- Original Message -----
From: "Dr. Sanjeev Kumar Srivastava" <sanj...@iitkgp.ac.in>
To: "A Mailing list for WIEN2k users" <wien@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" <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
> ------------------------------------------------------------------
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