Fully relativistic pseudopotentials of O for core level excitations
Fully relativistic pseudopotentials including all the electrons (1s, 2s, 2p),
generated by the MBK (PRB 47, 6728 (1993)) scheme within LDA (CA19_1s) and GGA (PBE19_1s)
which contain fully relativistic effects including spin-orbit coupling.
The pseudopotentials will be used for calculating quantities related to core level excitations of the O-1s state
such as the binding energy of core state measured in X-ray photoelectron spectroscopy (XPS).
Pseudo-atomic orbitals
The number below the symbol means a cutoff radius (a.u.) of the confinement
potential. These file includes fifteen radial parts for each angular
momentum quantum number l (=0,1,2,3).
Since O_CA19_1s.vps and O_PBE19_1s.vps include the 1s, 2s and 2p states (8 electrons)
as the valence states, the minimal basis set is O*.*_1s-s2p1.
Our recommendation for the choice of cutoff radius of basis functions is that
O5.0_1s.pao is enough for bulks, but O6.0_1s.pao or O7.0_1s.pao is preferable
for molecular systems.
For calculations with a core hole, O*.*_1s_CH.pao are provided, which were generated
for an electronic configuration with a core hole of the 1s state.
When a core hole is introduced in a certain oxygen atom in your system
by the penalty functional, O*.*_1s_CH.pao will be a more convergent basis set for
the corresponding atom compared to O*.*_1s.pao.
Benchmark calculations by the PBE19_1s pseudopotential
(1) Binding energy of the 1s state of an oxygen atom in molecules
The binding energies of the 1s state of an oxygen atom were calculated by
the delta SCF method (PRL 118, 026401 (2017)). The input files used for the calculations
are also provided in the table.
a W.L. Jolly, K.D. Bomben, C.J. Eyermann, At. Data Nul. Data Tables 31, 433 (1984).
b G.R. Wight and C.E. Brion, J. Electron Spectrosc. Relat. Phenom. 4, 313 (1974).
