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



• La_LDA.vps

• La_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 La_LDA.vps and La_GGA.vps include 4f, 5s, 5p, 5d, and 6s states (electrons) as valence states, the minimal basis set is La*.*-s2p1d1f1.



• La6.0.pao

• La7.0.pao

• La8.0.pao

• La9.0.pao

• La10.0.pao

• La11.0.pao

Equilibrium bond length (Ang) of a simple molecule

	Calculated	Other theory	Expt.
LaO (2S+1=2)	(a) 1.945, (b) 1.902	1.89	1.83




Refs.

LaO (Expt.)	Taken from a paper (S. G. Wang, D. K. Pan, W. H. W. Schwarz, J. Chem. Phys. 102, 9296 (1995))
LaO (Theory)	S. G. Wang, D. K. Pan, W. H. W. Schwarz, J. Chem. Phys. 102, 9296 (1995)




Calculation conditions
Version	OpenMX2.3
Basis set	(a) La9.0-s2p2d1f1, O5.0-s2p2d1
	(b) La9.0-s3p3d2f2, O5.0-s3p3d2
Pseudo potential	La_GGA.vps, O_GGA.vps as scalar relativistic VPS
Functional	GGA-PBE
spin-orbit coupling	None
Spin non-collinearity	None
Ecut	200 Ryd