[Pw_forum] norm-conserving PAW PPs

[Ryky Nelson]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170413/7c85ee83/attachment.html>