VERY BAD NEWS! internal error in subroutine IBZKPT

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When this error is legal it means your reciprocal space and sampling grid have a different symmetry. This causes problem in reducing the k-mesh to the irreducible Brillouin zone (and create the IBZKPT file) and thus makes it crash.

So if a=b ensure that kx=ky.

Often however k point grids are compatible (e.g. cubic).

Can often be ignored (but do check whether your k grid looks ok)

Seems to be compilation-related...

--> possible solution: switch from a Monkhorst pack, to a Gamma centered grid.


Unless: VERY BAD NEWS! internal error in subroutine IBZKPT: NKPT>NKDIM

You cannot take more than 20 000 irreducible k points (ISMEAR =/= -5) or more than 45x45x45 k-grids (ISMEAR = -5).