[Pw_forum] valence configuration of Co psp
200921220018 at mail.bnu.edu.cn
Fri Jul 28 03:01:37 CEST 2017
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.
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