Since the NDSCs all have different shapes and possibly sizes, it is quite annoying to figure out the same k-grid for all of them that maintains the same density as what was chosen for the primitive cell.
Currently the utility function get_KPOINTS can help with this, producing a KPOINTS file for each NDSC based on an input sampling density. This is not ideal since it's just using regular MP grids-- NDSCs break a lot of symmetries and thus regular MP grids will often lead to the usual VASP warning about the grid breaking the symmetry of the reciprocal cell. While this likely doesn't affect the result in any major way, it does lead to small calculations and likely introduces some small errors.
An ideal solution would be integrating quesadilla with autoGR to use a generalized regular k-grid.
Since the NDSCs all have different shapes and possibly sizes, it is quite annoying to figure out the same k-grid for all of them that maintains the same density as what was chosen for the primitive cell.
Currently the utility function
get_KPOINTScan help with this, producing aKPOINTSfile for each NDSC based on an input sampling density. This is not ideal since it's just using regular MP grids-- NDSCs break a lot of symmetries and thus regular MP grids will often lead to the usual VASP warning about the grid breaking the symmetry of the reciprocal cell. While this likely doesn't affect the result in any major way, it does lead to small calculations and likely introduces some small errors.An ideal solution would be integrating quesadilla with autoGR to use a generalized regular k-grid.