Uranium ground state configuration

[ron]

Hello,

Please, can you tell me what is the pseudo virtual ground state configuration for uranium atom ? (Indeed, DFT calculation I performed on uranium atom give with a non spin-polarized configuration a value of about -2.00 eV).

On the other hand, does it possible to display in OUTCAR file, the numbers of electrons in each orbitals s, p, d, f ?

Thanks you for your help,

Ron.

[boris]

Hi

I did not quite understand your first question, but as for the second one, you can have the numbers of electrons in each orbital by setting LORBIT = 10 in the INCAR file.

Regards.

Boris.

[ron]

Boris,

Thanks a lot for you reply, I tested LORBIT TAG, but I lost some electrons during operation, i.e. total electron number is non entire value in OUTCAR table: 11.75 for uranium compared to 14 initial valence electrons. About my first question, I try to define the ground state of uranium atom in non spin-polarisation configuration (f3d1s2 or f4d0s2 or ... ). For uranium, the ground state calculated by VASP seems to be different from the ground state used by VASP to generate the pseudo-potential. It react the same way that certain d-elements of periodical table for which virtual ground state are used, for instance Zr, W or Ir (manual page 131).

Regards,

Ron

[alberto.trj]

Ron,

The non-integer value happens because of the approximation that vasp uses to calculate orbital occupations (http://cms.mpi.univie.ac.at/vasp/vasp/node127.html).

Regards,
Alberto