Page 1 of 1

KPOINTS

Posted: Thu Oct 11, 2007 1:31 am
by TAT
Hi,
I am trying to simulate a flattened nanotube in a box of dimensions approx. 8x8x8. The length of major axis of tube about 6.5A along one of the axis. This means that the tubes could be interacting. I am using automatic mesh generation using Monkhorst Pack.
My question is should I sample the K space only along the tube axis
for example 1 x 1 x 30

or along all the all the axis.
for example
8 x 8 x 8

if there is any good reference for k space sampling it would be nice if you could post it in the response.

Re: KPOINTS

Posted: Wed Sep 11, 2024 1:35 pm
by support_vasp

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.

Best wishes,

VASP