[Wannier] proper selection of projection and plot (illustrate the binding)

[Christoph Wolf(신소재공학과)]

Dear all!

I am studying the material CsPbBr3 (cubic phase). After studying the related BaTiO3 example I have a question regarding the proper selection of bands, wannier function and projections.

I am using LDA US pp from the GBRV repository.

After converging the scf and nscf calculation (QE6.0) I plotted the band-structure and projected DOS to compare with literature. Now I am curious how the band range were selected in said example. My key interest is to see the binding between the constituents (defect calculations show the halide vacancies form very easily and I want to illustrate the binding situation). The total number of bands is 44 (22 filled, 22 empty) and the energy range is -18 to +15 eV - please see the attachment).

How to choose the projections “properly” is quite a miracle to me. In the BaTiO3 example the author specifically selects the band-numbers related to the O2 and is thus able to select

Num_wann=9

Exclude_bands: 1,2….11

Begin projections
O:p
End projections

I was unable, however, to find out how the authors have done this in detail (this is my first time in wannier90.x).

If I want to see the hybridization between of Pb-Br I tried

Num_wann=44
Num_bands=44

begin projections
random
Pb:p
Br:p
end projections

but I am unsure which wannier_plot_list would now correspond to these projections? The input and output is available from google drive here: https://drive.google.com/drive/folders/0B4jAwkTrBEE8LUhRTmx4cnVNRU0?usp=sharing

I hope my question makes sense otherwise please let me know what else is necessary!

Thank you for your time and help in advance!

Chris

POSTECH University, Department of Materials Science and Engineering
Chongam-ro 77, Pohang, Republic of Korea



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