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" <[email protected]>
To: "A Mailing list for WIEN2k users" <[email protected]>
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
<[email protected]> 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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