[Pw_forum] Relativistic PAW potential

[Ryky Nelson]

Dear users,

in the relativistic version of (UPF) PAW potentials, I see there is a
quantity called PP_AEWFC_REL. Could anyone tell me how this quantity
different from the usual all-electron partial waves (PP_AEWFC)?

Also, we know that in the non-relativistic PAW calculations, the
transformation (T) is only defined by the AE & PS partial waves:

T = 1 + sum_i ( |AE_phi_i> - |PS_phi_i>) <beta_i|

So how does the formula above change in the relativistic case (or by
including PP_AEWFC_REL)?

Thanks in advance!

Best,
Ryky



--------------------------------------------
Ryky Nelson
Institut für Anorganische Chemie
RWTH Aachen University
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