Fully relativistic pseudopotentials of C 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 C-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 C_CA19_1s.vps and C_PBE19_1s.vps include the 1s, 2s and 2p states (6 electrons)
as the valence states, the minimal basis set is C*.*_1s-s2p1.
For calculations with a core hole, C*.*_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 carbon atom in your system
by the penalty functional, C*.*_1s_CH.pao will be a more convergent basis set for
the corresponding atom compared to C*.*_1s.pao.
Benchmark calculations by the PBE19_1s pseudopotential
(1) Binding energy of the 1s state of a carbon atom in molecules and solids
The binding energies of the 1s state of a carbon 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 X. B. Yan, T. Xu, S. R. Yang, H. W. Liu, and Q. J. Xue, J. Phys. D 37, 2416 (2004).
b C. D. Wagner, W. M. Riggs, L. E. Davis, J. F. Moulder, and G. E. Mullenberg,
Handbook of X-Ray Photoelectron Spectroscopy (Perkin-Elmer, Minnesota, 1979).
c W.L. Jolly, K.D. Bomben, C.J. Eyermann, At. Data Nul. Data Tables 31, 433 (1984).
