[Pw_forum] Relativistic PAW potential

Ryky Nelson nelson.ryky at gmail.com
Thu Sep 29 14:06:25 CEST 2016

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!


Ryky Nelson
Institut für Anorganische Chemie
RWTH Aachen University
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