Hi All, as far as I understand the norm-conserving PAW pseudopotentials (PPs) are constructed with the condition that the augmented charge, i.e Q, = <phi | phi> - <phi_tilde | phi_tilde> = 0. However, when I look at some of the PPs (listed below) I found that their Qs (PP_Q) are not zero. Could anyone tell me why the Qs in these cases are not zero?
http://www.quantum-espresso.org/pseudo/1.3/UPF/C.pz-kjpaw.UPF http://www.quantum-espresso.org/wp-content/uploads/upf_files/Cu.pbe-kjpaw.UPF http://www.quantum-espresso.org/pseudo/1.3/UPF/N.pbe-kjpaw.UPF http://www.quantum-espresso.org/pseudo/1.3/UPF/O.pbe-kjpaw.UPF Best, Ryky PS. I assume these PPs are norm-conserving because there is information about norm_conserving_radius inside them. Let me know if I mistakenly understand this. -------------------------------------------- Ryky Nelson Institut für Anorganische Chemie RWTH Aachen University
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