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).


• Be_CA19_1s.vps
• Be_PBE19_1s.vps

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 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.



Be7.0_1s.pao		Be7.0_1s_CH.pao
Be8.0_1s.pao		Be8.0_1s_CH.pao
Be9.0_1s.pao		Be9.0_1s_CH.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.


System	Experiment (eV)	Calculation (eV)	Input files
HCP Be	110.5a, 111.3b, 111.8c	111.25	HCP_Be128.dat , HCP_Be128-CH.dat
BeF2	115.3d, 116.1e	116.42	BeF2_288.dat , BeF2_288-CH.dat
BeO	113.4a, 114.0e	115.04	BeO_300.dat , BeO_300-CH.dat

^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).

Supplementary information for the GGA (PBE19_1s) pseudopotential