Fully relativistic pseudo potentials

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



• Ce_LDA.vps

• Ce_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 Ce_LDA.vps and Ce_GGA.vps include 4f, 5s, 5p, 5d, and 6s states (electrons) as valence states, the minimal basis set is Ce*.*-s2p1d1f1.



• Ce6.0.pao

• Ce7.0.pao

• Ce8.0.pao

• Ce9.0.pao

• Ce10.0.pao

• Ce11.0.pao

Equilibrium bond length (Ang) of a simple molecule

	Calculated	Other theory	Expt.
CeO (2S+1=3)	(a) 1.928, (b) 1.864	-	1.82




Refs.

CeO (Expt.)	M. Dolg, H. Stoll, and H. Preuss, Theor. Chim. Acta 85, 441 (1993).
CeO (Theory)	-




Calculation conditions
Version	OpenMX2.71
Basis set	(a) Ce9.0-s2p2d1f1, O5.0-s2p2d1
	(b) Ce9.0-s3p3d2f2, O5.0-s3p3d2
Pseudo potential	Ce_GGA.vps, O_GGA.vps as scalar relativistic VPS
Functional	GGA-PBE
spin-orbit coupling	None
Spin non-collinearity	None
Ecut	170 Ryd