Valence Configuration of Mo in POTCAR vs. VASP Manual

[ojus_mohan]

There is an inconsistency in the representation of the valence electron configuration for Molybdenum (Mo) between the POTCAR files and the VASP manual.

In the standard Mo POTCAR, the valence state is written as 4p5s4d, whereas the VASP manual lists it as 4s4p4d5s. Similarly, for the GW version (Mo_sv_GW), the POTCAR shows 4s 4p 4d 5s, while the manual represents it as 4s 4p 4d, without the 5s contribution.

Could you please confirm which is correct?

[fabien_tran1]

Hi,

Yes, VRHFIN in POTCAR and the information on the wiki do not agree. VRHFIN, which is only a comment and is not used in the code, was apparently not always updated when a new POTCAR was created. Probably many POTCAR files have wrong VRHFIN. Only what is on the wiki should be considered as correct. See https://www.vasp.at/forum/viewtopic.php?t=19858 for a related question.