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


• N_CA19_1s.vps
• N_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 N_CA19_1s.vps and N_PBE19_1s.vps include the 1s, 2s and 2p states (7 electrons) as the valence states, the minimal basis set is N*.*_1s-s2p1. Our recommendation for the choice of cutoff radius of basis functions is that N5.0_1s.pao is enough for bulks, but N6.0_1s.pao or N7.0_1s.pao is preferable for molecular systems. For calculations with a core hole, N*.*_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 nitrogen atom in your system by the penalty functional, N*.*_1s_CH.pao will be a more convergent basis set for the corresponding atom compared to N*.*_1s.pao.



N5.0_1s.pao		N5.0_1s_CH.pao
N6.0_1s.pao		N6.0_1s_CH.pao
N7.0_1s.pao		N7.0_1s_CH.pao

Benchmark calculations by the PBE19_1s pseudopotential

(1) Binding energy of the 1s state of a nitrogen atom in molecules and solids
The binding energies of the 1s state of a nitrogen 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
Cubic BN	398.1a	398.87	cBN1000.dat , cBN1000-CH.dat
Bulk NH3	399.0b	398.92	NH3-5.dat , NH3-5-CH.dat
N2 (gaseous)	409.9 c	409.89	N2.dat , N2-CH.dat
NH3 (gaseous)	405.6 c	404.70	NH3.dat , NH3-CH.dat
N2H4 (gaseous)	406.1 c	404.82	N2H4.dat , N2H4-CH.dat
HCN (gaseous)	406.15 c	406.16	HCN.dat , HCN-CH.dat
NNO (gaseous)	408.66 d	408.24	NNO.dat , NNO-CH1.dat
NNO (gaseous)	412.57 d	411.98	NNO.dat , NNO-CH2.dat
NO (S=0) (gaseous)	411.8 e	410.62	NO.dat , NO-CH1.dat
NO (S=1) (gaseous)	410.2 e	410.10	NO.dat , NO-CH2.dat

^a 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).
^b F. P. Larkins and A. Lubenfeld, J. Electron Spectrosc. Relat. Phenom. 15, 137 (1979).
^c W.L. Jolly, K.D. Bomben, C.J. Eyermann, At. Data Nul. Data Tables 31, 433 (1984).
^d A. A. Bakke, A. W. Chen, and W. L. Jolly, J. Electron Spectrosc. Relat. Phenom. 20, 333 (1980).
^e G.R. Wight and C.E. Brion, J. Electron Spectrosc. Relat. Phenom. 4, 313 (1974).

Supplementary information for the GGA (PBE19_1s) pseudopotential