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autoGR gets a different kpoint folding ratio for these two POSCARs. One is the original, unrelaxed (VASP finds 48 operations, autoGR apparently finds something lower). The second poscar is fully relaxed. autoGR seems to find a higher symmetry with the second (and thus gets a better folding ratio). It would be nice to have debug files in autoGR and kgridgen (see #23). That would make it easier to figure this issue out.
glwhart
changed the title
autoGR apparently finds a lower symmetry than VASP
autoGR apparently finds a lower symmetry than VASP (VASP's bug?)
Oct 18, 2022
autoGR
gets a different kpoint folding ratio for these two POSCARs. One is the original, unrelaxed (VASP finds 48 operations,autoGR
apparently finds something lower). The second poscar is fully relaxed.autoGR
seems to find a higher symmetry with the second (and thus gets a better folding ratio). It would be nice to have debug files inautoGR
andkgridgen
(see #23). That would make it easier to figure this issue out.The text was updated successfully, but these errors were encountered: