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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
....
The text was updated successfully, but these errors were encountered:
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
....
The text was updated successfully, but these errors were encountered: