Fully relativistic pseudopotentials of Fe for core level excitations

Fully relativistic pseudopotentials including the 2p, 3s, 3p, 3d, and 4s states as valence electrons. generated by the MBK (PRB 47, 6728 (1993)) scheme within LDA (CA19_2p) and GGA (PBE19_2p) which contain fully relativistic effects including spin-orbit coupling. The pseudopotentials will be used for calculating quantities related to a core hole, such as the binding energy of core state measured in X-ray photoelectron spectroscopy (XPS).


• Fe_CA19_2p.vps
• Fe_PBE19_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 Fe_CA19_2p.vps and Fe_PBE19_2p.vps include the 2p, 3s, 3p, 3d, and 4s states (22 electrons) as the valence states, the minimal basis set is Fe*.*_2p-s2p2d1. For calculations with a core hole, Fe*.*_2p_CH.pao are provided, which were generated for an electronic configuration with a core hole of the 2p state. When a core hole for the 2p states is introduced in a certain iron atom in your system by the penalty functional, Fe*.*_2p_CH.pao will be a more convergent basis set for the corresponding atom compared to Fe*.*_2p.pao.



Fe5.0_2p.pao		Fe5.0_2p_CH.pao
Fe5.5_2p.pao		Fe5.5_2p_CH.pao
Fe6.0_2p.pao		Fe6.0_2p_CH.pao
Fe8.0_2p.pao		Fe8.0_2p_CH.pao
Fe10.0_2p.pao		Fe10.0_2p_CH.pao

Benchmark calculations by the PBE19_2p pseudopotential

(1) Binding energy of the 2p state of an iron atom in bulks
The binding energies of the 2p state of an iron 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	Experiments (eV)	Calculations (eV)	Input files
Bulk Fe (2p3/2)	706.97a	707.11 (M=+3/2) 706.81 (M=+1/2) 706.47 (M=-1/2) 706.27 (M=-3/2)	Febcc54-IS.dat for the initial state Febcc54-FS1.dat for M=+3/2 Febcc54-FS2.dat for M=+1/2 Febcc54-FS3.dat for M=-1/2 Febcc54-FS4.dat for M=-3/2
Bulk Fe (2p1/2)	719.96a	719.54 (M=+1/2) 719.83 (M=-1/2)	Febcc54-IS.dat for the initial state Febcc54-FS5.dat for M=+1/2 Febcc54-FS6.dat for M=-1/2

^a A.N. Mansour and R.A. Brizzolara, Surface Science Spectra 4, 175 (1996).

Supplementary information for the GGA (PBE19_2p) pseudopotential