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K Lines

Posted: Fri Mar 09, 2012 9:59 pm
by Bic121
I'm relatively new to using vasp and have a question about determining which K points to follow to determine the band structure. The problem is that my system (~200 atoms) has been fully optimized both ions and cell. The system is basically hexagonal but not prefect since the cell has been optimized. Therefore, should I follow the standard/exact hexagonal K points for gamma - M ? A ? H ? L? Or should I somehow calculate them for my system?

Thanks for any help

Re: K Lines

Posted: Thu Sep 12, 2024 7:54 am
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