[Wien] fold2bloch: unfolded band-structure plot have addition bands

[Asif Ali]

Dear Wien2k users,

I am calculating band structure for 2x2x2 supercell of hexagonal MX2 TMDC.
The required K-path is G (0 0 0) - M (1/2 0 0) - K (1/3 1/3 0) - G. But the
unfolded band plot has some additional bands in M-K direction.

Below I describe the steps used for unfolding using fold2bloch tool:

To get the folded k-path, fold.m file is used (
https://github.com/rubel75/fold2Bloch-Wien2k/blob/master/Utils/ubs_dots.m).
And used this path for "x lapw1 -band".

Copied the case.vector, case.struct, case.klist_band to f2b folder and
successfully run " fold2Bloch -c case.vector 2:2:2"

The plotted band structure using matlab script looks fine (compared with
the parent unit cell).
But the problem is that there are some extra bands appearing in the K-M
direction. For example, the band in M-K direction beginning from -0.4 eV,
should not be present.

--modification in fold.m
kpath = [0 0 0;
1/2 0 0;
1/3 1/3 0;
0 0 0]; % desired k-path after unfolding

--generated case.klist_band is attached (LDA.klist)

--ubs_dots.m modified
%% Init. parameters
KPATH = [0 0 0;
1/2 0 0;
1/3 1/3 0;
0 0 0]; % k-point path
FOLDS = [2 2 2]; % multiplicity in the corresponding directions used when
constructing the super-cell
KLABEL = {'G'; 'M';'K';'G'};
finpt = 'LDA.f2b'; % input file name

--generated plot, unfoldedband.jpg (I can send a better quality figure by
email)

Please help me to resolve this issue.

Thankyou and Regards
Asif Ali

-- 
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Asif Ali

PhD student, Department of Physics

Indian Institute of Science Education and Research Bhopal

Bhopal Bypass Road, Bhauri

Bhopal - 462 066, M.P. (INDIA)
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