Determining Wavefunction Parity at a q-point using PROCAR projections
Posted: Thu Jun 05, 2014 2:40 am
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.
Thanks.