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



• Sm_LDA.vps

• Sm_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 (=0,1,2,3,4). pseudo potentials, Since Sm_LDA.vps and Sm_GGA.vps include 4f, 5s, 5p, 5d, and 6s states (electrons) as valence states, the minimal basis set is Sm*.*-s2p1d1f1.



• Sm6.0.pao

• Sm7.0.pao

• Sm8.0.pao

• Sm9.0.pao

• Sm10.0.pao

• Sm11.0.pao

Equilibrium bond length (Ang) of a simple molecule

	Calculated	Other theory	Expt.
SmO (2S+1=7)	(a) 2.001, (b) 1.980	-	-




Refs.

SmO (Expt.)	Not found
SmO (Theory)	Not found




Calculation conditions
Version	OpenMX1.6
Basis set	(a) Sm9.0-s2p2d1f1, O5.0-s2p2d1
	(b) Sm9.0-s3p3d2f2, O5.0-s3p3d2
Pseudo potential	Sm_GGA.vps, O_GGA.vps as scalar relativistic VPS
Functional	GGA-PBE
spin-orbit coupling	None
Spin non-collinearity	None
Ecut	210 Ryd