Moderators: Global Moderator, Moderator
Hello,
I was writing supplementary material on computational details for a manuscript and when I checked the VASP PBE pseudopotentials for Mn and Cu which I am using (to note the valence electrons), it looked to me like there were mistakes in both of them (see attached screenshots).
Shouldn't Cu be d10 s1 ([Ar] 4s1 3d10) and not d10 p?
And shouldn't Mn be d5 s2 ( [Ar] 3d5 4s2) rather than d6 s1?
If you could clarify this that would be great.
Best,
Sophie
Hi Sophie,
Indeed, there seems to be some inconsistency between VRHFIN and the actual electronic configuration used in the Cu POTCAR.
Note that VRHFIN is only a comment, the "Atomic configuration" section is what is actually used which is d10 s1.
You can also see it in the table in this page:
https://www.vasp.at/wiki/index.php/Avai ... potentials
As for Mn, VRHFIN and the "Atomic configuration" is consistent (d6 s1).
As for whether it should be d5 s2 is a rather complicated question to answer and outside my expertise.
Firstly, it is not a mistake. You can find the same information in the wiki page above.
Secondly, and according to the expert, if you solve the atom with DFT while allowing for fractional occupations you might that the lowest energy is in between d6 s1 and d5 s2.