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aiidalab / aiidalab-qe

AiiDAlab App for Quantum ESPRESSO
https://aiidalab-qe.readthedocs.io/
MIT License
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Periodicity xy Not given a proper MK grid #797

Open AndresOrtegaGuerrero opened 3 weeks ago

AndresOrtegaGuerrero commented 3 weeks ago

When selecting xy , the MK grid is as the one of a 3D structure.

The other parameters as isolate, and and bands paths is correct

AndresOrtegaGuerrero commented 3 weeks ago

I check the function from aiida_quantumespresso.calculations.functions.create_kpoints_from_distance import ( create_kpoints_from_distance, )

and indeed is not correct when given a 2D StructureData , somehow is not working

AndresOrtegaGuerrero commented 3 weeks ago

It seems to be, when the StructureData despite having a 2D periodicity, the method in qe plugin check if the cell parameters are symmetrical , if so the grid is more as a 3D

AndresOrtegaGuerrero commented 2 weeks ago

The issue only appears if the cell dimension are the same