My Community

Dear VASP community,

I am using VASP 4.6.21 and have just found out that there are some differences in Electron configuration in POTCAR from Periodic table.

For example:

1. In PBE potcar of Fe I found:


But in periodic table is:

2. In POTCAR of V:

In periodic table:

My questions are:

1. Where are there differences from?
2. What is the affect of those differences to calculations

I am looking forward to hearing from you soon,

Thanks in advance,

Dat Do

PS: I am using Periodic table "Atomic Properties of the Elements" by National Institute of Standard and Technology (NIST)

the POTCARs are generated for the electronic ground state configuration of the bulk phase, in general (as written in the online handbook) whereas the periodic tables give the free atoms' configurations in general.
To be sure about the electronic configuration used in POTCAR, please check V_RHFIN which you can find in the subdirectory of the respective POTCAR files (rather than the header string in POTCAR itself)