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msg-byu / autoGR

Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density

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option to output the mapping between full grid and irr grid

yaoyi92 opened this issue · comments

commented

For integrating autoGR into FHI-aims. We need a mapping from the irr grid to the full grid and also the point group symmetry operator related to the mapping.

I would suggest something like this, a KPOINTS_full file along with a symmetry_operator file including the matrices for the operator.
KPOINTS_full
x y z i_irr i_op
....
symmetry_operator
i_op xx xy xz yx yy yz zx zy zz
....