unfolding for Orthorhombic to Hexagonal unit cell

[aktariitkgp]

Hi Banduppy developer,
I am trying to unfold the band structure where SC is orthorhombic (OUC) and PC is a hexagonal cell, but this is not working. Can I do this unfolding? It would be a great help if you could clarify this. I am using Quantum espresso for DFT.

Best Regards
Aktar

[stepan-tsirkin]

In principle there is no restrictions on the type of cells, whenever the SC is expressed in terms of PC with integer coefficients.

What exactly "not working", can you provide details.

[aktariitkgp]

Dear stepan,

Very sorry for my delayed response. As per your comment, I realized that the orthorhombic supercell (SC) is not an integer multiple of my hexagonal cell (PC).

However, I have now tried using the BandUPpy code for a Cu(111) 2x2 supercell (hexagonal) with SOC, and it works properly. Here is the resulting unfolded band structure:

Currently, I am attempting to apply the same protocol to my heterostructure, consisting of WO3/Cu(111), where WO3 is on 3x3 Cu(111). Unfortunately, the results appear very meshy, making it difficult to discern whether the unfolding was successful:

My hunch is that one needs to first isolate contribution of individual layers, and then perform the unfolding. So, I was wondering if you could clarify the following:
1.Is it possible to perform layer-resolved or interface-atom-specific unfolding using BandUPpy?
2.In Quantum ESPRESSO, I can generate fatbands and .dat files for each orbital and constituent atoms. Using this data, is it feasible to obtain a layer-resolved unfolded band structure using banduppy?
Thank you for your guidance. I appreciate your time and look forward to your response.

Best regards,
Aktar