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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