Hi Evan, 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 <[email protected]> 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. > Evan > USC, China > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
