Fully relativistic pseudopotentials of Li 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 Li-1s state such as the binding energy of core state measured in X-ray photoelectron spectroscopy (XPS).


• Li_CA19_1s.vps
• Li_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 Li_CA19_1s.vps and Li_PBE19_1s.vps include the 1s and 2s states (3 electrons) as the valence states, the minimal basis set is Li*.*_1s-s2. For calculations with a core hole, Li*.*_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 lithium atom in your system by the penalty functional, Li*.*_1s_CH.pao will be a more convergent basis set for the corresponding atom compared to Li*.*_1s.pao.



Li8.0_1s.pao		Li8.0_1s_CH.pao
Li10.0_1s.pao		Li10.0_1s_CH.pao
Li12.0_1s.pao		Li12.0_1s_CH.pao

Benchmark calculations by the PBE19_1s pseudopotential

(1) Binding energy of the 1s state of a lithium atom in solids


The binding energies of the 1s state of a lithium 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
BCC Li	53.9a, 53 ± 0.5b	53.56	BCCLi128.dat , BCCLi128-CH.dat
LiF	56.8c	56.23	LiF216.dat , LiF216-CH.dat
Li2O	55.6d	55.59	Li2O_324.dat , Li2O_324-CH.dat

^a H. Ota et al., J. Electrochem. Soc. 151, A437 (2004).
^b L. Suo et al., Nat. Commun. 4, 1481 (2013).
^c Chul-un Ro and R.W. Linton, Surface Science Spectra 1, 277 (1992).
^d Qi-Hui Wu, A. Thissen, W. Jaegermann, Appl. Surf. Sci. 250, 5762 (2005).

Supplementary information for the GGA (PBE19_1s) pseudopotential