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.
Determining Wavefunction Parity at a q-point using PROCAR projections
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paulfons
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Determining Wavefunction Parity at a q-point using PROCAR projections
Last edited by paulfons on Thu Jun 05, 2014 2:40 am, edited 1 time in total.
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support_vasp
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Re: Determining Wavefunction Parity at a q-point using PROCAR projections
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