[Pw_forum] valence configuration of Co psp
jiachenchem at gmail.com
Fri Jul 28 18:04:49 CEST 2017
valence configuration doesn't really matter after the pseudo potential was generated. I think in this case. It simply means we don't know how this one was made.
> On Jul 27, 2017, at 9:01 PM, 毛飞 <200921220018 at mail.bnu.edu.cn> wrote:
> Dear Users,
> What is the valence configuration for the Co.pbe-mt_fhi.UPF (downloaded from http://www.quantum-espresso.org/wp-content/uploads/upf_files/Co.pbe-mt_fhi.UPF). From the calculation, I know the total valence electrons is 9, but I am not sure whether the valence configure is 3d74s2 by convention. The valence configuration displayed in the upf file is obviously wrong.
> Is there any method to identify the valence configuration of the pseudopotential from the upf files.
> Best wishes.
> USC, China
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