Fully relativistic pseudopotentials of S for core level excitations

Fully relativistic pseudopotentials including the 2p, 3s, and 3p states as valence electrons. generated by the MBK (PRB 47, 6728 (1993)) scheme within LDA (CA24_2p) and GGA (PBE24_2p) which contain fully relativistic effects including spin-orbit coupling. The pseudopotentials will be used for calculating quantities related to core level excitations of the S-2p state such as the binding energy of core state measured in X-ray photoelectron spectroscopy (XPS).


• S_CA24_2p.vps
• S_PBE24_2p.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 S_CA24_2p.vps and S_PBE24_2p.vps include the 2p, 3s and 3p states (12 electrons) as the valence states, the minimal basis set is S*.*_2p-s1p2. For calculations with a core hole, S*.*_2p_CH.pao are provided, which were generated for an electronic configuration with a core hole of the 2p state. When a core hole is introduced in a certain sulfur atom in your system by the penalty functional, S*.*_2p_CH.pao will be a more convergent basis set for the corresponding atom compared to S*.*_2p.pao.



S7.0_2p.pao		S7.0_2p_CH.pao
S8.0_2p.pao		S8.0_2p_CH.pao
S9.0_2p.pao		S9.0_2p_CH.pao

Benchmark calculations by the PBE24_2p pseudopotential

(1) Binding energy of the 2p state of a sulfur atom in molecules and bulks
The binding energies of the 2p state of a sulfur 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
Gaseous H2S (2p3/2)	170.74a	169.42	H2S.dat , H2S-CH.dat
Bulk ZnS (2p3/2)	161.80b	161.61	ZnS-3.dat , ZnS-3-CH.dat
Bulk MoS2 (2p3/2)	162.0c	161.77	MoS2-4x4x2.dat , MoS2-4x4x2-CH.dat
Bulk WS2 (2p3/2)	162.20d, 162.3e	161.98	WS2-4x5x2.dat , WS2-4x5x2-CH.dat
Bulk FeS2 (2p3/2)	162.3f, 162.7g	162.10	FeS2-3x3x3.dat , FeS2-3x3x3-CH.dat

^aT.X. Carroll, D. Ji, D.C. Maclaren, T.D. Thomas, and L. Saethre, J. Electron Spectrosc. Relat. Phemon. 42, 281 (1987).
^bA.N. Buckley, H.J. Wounterlood, and R. Woods, Hydrometallurgy 22, 39 (1989).
^cD. Ganta, S. Sinha, and R.T. Haasch, Surface Science Spectra 21, 19 (2014).
^dX.H. Zhang, Z. Wang, H. Tan, and M.Q. Xue, Chalcogenide Lett. 18, 735 (2021).
^eT.A.J. Loh, D.H.C. Chua, and A.T.S. Wee, Sci. Rep. 5, 18116 (2015).
^fDifferential Oxidation of Iron Sulfides to Modify the Au:S Ratio in the Flotation Concentrate Product at Lihir，The University of Queensland, Ph.D. (2017).
^gG.U. von Oertzen, W.M. Skinner, and H.W. Nesbitt, Phys. Rev. B 72, 235427 (2005).

Supplementary information for the GGA (PBE24_2p) pseudopotential