Fully relativistic pseudo potentials

Pseudo potentials generated by the TM scheme within LDA and GGA, which contain
• the partial core correction
• fully relativistic effects including spin-orbit coupling



• Sr_LDA.vps

• Sr_GGA.vps

Pseudo atomic orbitals

The number below the symbol means a cutoff radius (a.u.) of the confinement potential. These file includes five radial parts for each angular momentum quantum number l (=0,1,2,3). Since Sr_LDA.vps and Sr_GGA.vps include 4s, 4p, 4d, and 5s states (electrons) as valence states, the minimal basis set may be Sr*.*-s2p1d1.



• Sr6.0.pao

• Sr7.0.pao

• Sr8.0.pao

• Sr9.0.pao

• Sr10.0.pao

• Sr11.0.pao

Equilibrium lattice constant (Ang) of SrO bulk with the rock salt structure

	Calculated	Other theory	Expt.
SrO	5.267	5.20	5.16




Refs.

Expt.	R. W. G Wyckoff, Crystal Structure, Wiley, New York, 1963
Theory	A. Lichanot, Solid State Communications 116, 543 (2000)




Calculation conditions
Version	OpenMX2.3
Basis set	Sr8.0-s2p2d1, O5.0-s2p2d1
Pseudo potential	Sr_GGA.vps, O_GGA.vps as scalar relativistic VPS
Functional	GGA-PBE
spin-orbit coupling	None
Spin non-collinearity	None
Ecut	140 Ryd
k-points	5*5*5