Fully relativistic pseudopotentials of B 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 B-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 B_CA19_1s.vps and B_PBE19_1s.vps include the 1s, 2s and 2p states (5 electrons)
as the valence states, the minimal basis set is B*.*_1s-s2p1.
For calculations with a core hole, B*.*_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 boron atom in your system
by the penalty functional, B*.*_1s_CH.pao will be a more convergent basis set for
the corresponding atom compared to B*.*_1s.pao.
Benchmark calculations by the PBE19_1s pseudopotential
(1) Binding energy of the 1s state of a boron atom in solids
The binding energies of the 1s state of a boron 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. Jariwala et al., Phys. Rev. B 68, 174506 (2003).
b J. Liu, R.G. Kutty, and Z. Liu, Molecule 21, 1636 (2016).
c H. Nishino et al., J. Am. Chem. Soc. 139, 13761 (2017).