My Community

Hi there,

I'm getting the message:

VERY BAD NEWS! internal error in subroutine IBZKPT:
NKX>IKPTD 46

It's clearly to do with the Brillouin Zone and k-points but beyond that I don't know what's causing the error or how to get round it.

I am using the tetrahedron method. My INCAR is:

SYSTEM = Co monatomic chain (Collinear)
ISMEAR = -5
PREC = High
NELM = 200
NELMIN = 4
NBANDS = 20
EDIFF = 1.0e-2
EDIFFG = 1.0e-4
ISPIN = 1
NSW = 0

while my KPOINTS file is:

Automatic mesh
0
Gamma
46 1 1
0. 0. 0.

Any ideas?

Many thanks

Ben

usually it is sufficient to give not more than 45 k-points along one line
of the BZ, but the parameter can be increased by hand in main.F
(please adjust NKDIMD and NTETD accordingly
However, please mind that you will not be able to generate tetrahedra
with that k-mesh
[ Edited Wed Nov 16 2005, 03:44PM ]