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Determining Wavefunction Parity at a q-point using PROCAR projections

Posted: Thu Jun 05, 2014 2:40 am
by paulfons
I would like to find a quick way to determine the parity of wavefunctions at particular gamma points and I would like to use the PROCAR projections onto the Ylms at each atom to determine this the thought being that parity would go as (-1)^l . My question would then be is this a reasonable choice or is this idea invalidated by the fact that each Ylm has its origin at a different atom? Any thoughts or comments on this question would be appreciated.

Thanks.

Re: Determining Wavefunction Parity at a q-point using PROCAR projections

Posted: Thu Sep 12, 2024 7:48 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.

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VASP