How to Calculate Grid Density for Given KSPACING?
Posted: Tue Mar 26, 2024 12:15 am
Hi here,
I'm currently working on setting up my VASP calculations and trying to understand how to derive the k-point grid mess size based on the KSPACING parameter. Could you guide me on how to calculate or estimate the grid density from a given KSPACING value?
Say, I set the following in INCAR:
Then, I want to know the corresponding n1 * n2 * n3 mesh when using a KPOINTS file.
Any advice or pointers to relevant documentation would be greatly appreciated.
See here for the related discussion.
Thanks,
Zhao
I'm currently working on setting up my VASP calculations and trying to understand how to derive the k-point grid mess size based on the KSPACING parameter. Could you guide me on how to calculate or estimate the grid density from a given KSPACING value?
Say, I set the following in INCAR:
Code: Select all
KSPACING = 0.02 in \AA ^-1
Any advice or pointers to relevant documentation would be greatly appreciated.
See here for the related discussion.
Thanks,
Zhao