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

[Asif Ali]

Dear Sir,

Thankyou for your response. Yes, I am working with WS2 and similar systems.
At the moment,  I was doing LDA calculation and I plan to do LDA+SO
calculations.

Regards
Asif

On Tue, Jan 11, 2022 at 8:04 PM Rubel, Oleg <rubelo at mcmaster.ca> wrote:

> Dear Asif,
>
> thank you for the detailed description! It will allow me to recreate the
> case on my end. I will get back soon.  I assume you deal with MoS2?
>
> Best regards
> Oleg
>
> On Jan 8, 2022, at 12:47, Asif Ali <asifa at iiserb.ac.in> wrote:
>
> 
> 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
>
> --
> -------------------------------------------------------------------
> 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)
> -------------------------------------------------------------------
> <unfoldedband.jpg>
> <LDA.klist>
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