Another IBZKPT error
Posted: Thu Jan 12, 2006 5:33 am
Hi,
I get quite often the following error message:
VERY BAD NEWS! internal error in subroutine IBZKPT:
Reciprocal lattice and k-lattice belong to different class of lattices. 168
In the KPOINTS file I require a regular Monkhorst-Pack grid:
0
Monkhorst-Pack
2 4 6
0 0 0
I would understand this error if I would explicitely impose a k-point grid which would be incompatible which the crystal structure. But this is not the case... Additionally, symmetry is switched off using ISYM=0.
What does cause this error/warning and how can it be avoided? Or, does it simply mean that the k-point grid would have a higher symmetry than C_1 which is imposed by ISYM=0?
Thanks
I get quite often the following error message:
VERY BAD NEWS! internal error in subroutine IBZKPT:
Reciprocal lattice and k-lattice belong to different class of lattices. 168
In the KPOINTS file I require a regular Monkhorst-Pack grid:
0
Monkhorst-Pack
2 4 6
0 0 0
I would understand this error if I would explicitely impose a k-point grid which would be incompatible which the crystal structure. But this is not the case... Additionally, symmetry is switched off using ISYM=0.
What does cause this error/warning and how can it be avoided? Or, does it simply mean that the k-point grid would have a higher symmetry than C_1 which is imposed by ISYM=0?
Thanks