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



• Gd_LDA.vps

• Gd_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 Gd_LDA.vps and Gd_GGA.vps include 4f, 5s, 5p, 5d, and 6s states (electrons) as valence states, the minimal basis set is Gd*.*-s2p1d1f1.



• Gd6.0.pao

• Gd7.0.pao

• Gd8.0.pao

• Gd9.0.pao

• Gd10.0.pao

• Gd11.0.pao

Equilibrium bond length (Ang) of a simple molecule

	Calculated	Other theory	Expt.
GdO (2S+1=9)	(a) 1.917, (b) 1.884, (c) 1.868	1.82	1.81




Refs.

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




Calculation conditions
Version	OpenMX1.6
Basis set	(a) Gd9.0-s2p2d1f1, O5.0-s2p2d1
	(b) Gd9.0-s3p3d2f2, O5.0-s3p3d2
	(c) Gd9.0-s4p4d3f3, O5.0-s4p4d3
Pseudo potential	Gd_GGA.vps, O_GGA.vps as scalar relativistic VPS
Functional	GGA-PBE
spin-orbit coupling	None
Spin non-collinearity	None
Ecut	210 Ryd