Fully relativistic pseudopotentials of Be for core level excitations
Fully relativistic pseudopotentials including all the electrons (1s, 2s),
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 Be-1s state
such as the binding energy of core state measured in X-ray photoelectron spectroscopy (XPS).
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 Be_CA19_1s.vps and Be_PBE19_1s.vps include the 1s and 2s states (4 electrons)
as the valence states, the minimal basis set is Be*.*_1s-s2.
For calculations with a core hole, Be*.*_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 beryllium atom in your system
by the penalty functional, Be*.*_1s_CH.pao will be a more convergent basis set for
the corresponding atom compared to Be*.*_1s.pao.
Benchmark calculations by the PBE19_1s pseudopotential
(1) Binding energy of the 1s state of a beryllium atom in solids
The binding energies of the 1s state of a beryllium 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 C.F. Mallinson and J.E. Castle, Surface Science Spectra 20, 86 (2013).
b P. Steiner, H. Hoechst, and S. Hufner, Z. Physik B 30, 129 (1978).
c C.D. Wagner et al., Handbook of X-Ray Photoelectron Spectroscopy, Perkin-Elmer Corporation, Eden Prairie, Minn. 55344 (1979).
d V.I. Nefedov et al., Zh. Neorg. Khimii 18, 931 (1973).
e K. Hamrin, G. Johansson, U. Gelius, C. Nordling, and K. Siegbahn, Phys. Scripta 1, 277 (1970).