My Community

I have looked for this type of error on the forums and found there threads:
http://cms.mpi.univie.ac.at/vasp-forum/ ... .php?3.489
http://cms.mpi.univie.ac.at/vasp-forum/ ... php?3.7811

but I am not completely shure how to tackle the problem in my particular case.

I am using a K-grid with more than one K-point in only one spacial direction.

The calculations work fine for:
Automatic mesh
0
Gamma
1 8 1
0 0 0

but upon increasing the K-mesh to
Automatic mesh
0
Gamma
1 11 1
0 0 0

or

Automatic mesh
0
Gamma
1 10 1
0 0 0

i get the beloved:

VERY BAD NEWS! internal error in subroutine IBZKPT:
Reciprocal lattice and k-lattice belong to different class of lattices. Often results are still useful... 96

I have tired switching of the symmetry, but the errors persist. I have read in
http://cms.mpi.univie.ac.at/vasp-forum/ ... php?3.7811

that one can ignore the warnings in this case, but I would still be interested in knowing why they show up at all. Does it have to do with the ratios between the lattice vectors?

In my case they are indeed 1:8.

Can I now just go on using the 1 11 1 mesh without regard for the warnings? Do I need to switch of symmetry before doing so?

Thank you for your answer and best regards,
Marsoner

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

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VASP