My Community

I acknowledge that what I'm about to say is discussed in solid state text books. I also want to acknowledge that periodic boundary conditions appear in the "Pseudopotentials I" lecture from the the VASP workshop lectures which appear on the VASP website. I also did a search through the PDF version of the VASP manual.

So here is what I'm wondering: you know how in solid state physics books it imagines that you have a large number of copies of the unit cell in real space creating a macroscopic crystal... and then they explain how the k index becomes continuous etc. etc. (think big "L" in real space before the wrap around). Well where can I look up how VASP does this behind the scenes. How do the numerics go for "building the macroscopic cell" or, if it is bypassed, then where can I read about that etc.

Thanks!!!

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