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



• Mo_LDA.vps

• Mo_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). pseudo potentials, Since Mo_LDA.vps and Mo_GGA.vps include 4s, 4p, 4d, and 5s states (electrons) as valence states, the minimal basis set is Mo*.*-s2p1d1.



• Mo4.0.pao

• Mo4.5.pao

• Mo5.0.pao

• Mo5.5.pao

• Mo6.0.pao

• Mo6.5.pao

• Mo7.0.pao

• Mo7.5.pao

• Mo8.0.pao

• Mo8.5.pao

• Mo9.0.pao

Equilibrium bond length (Ang) of a simple molecule

	Calculated	Other theory	Expt.
Mo dimer (2S+1=1)	(a) 1.977, (b) 1.946	1.95	1.93




Refs.

Mo2 (Expt.)	Y. M. Efremov et al., J. Mol. Spectrosc. 73, 430 (1978)
Mo2 (Theory)	B. Delly, A. J. Freeman, and D. E. Ellis, Phys. Rev. Lett. 50, 488 (1983)




Calculation conditions
Version	OpenMX2.71
Basis set	(a) Mo6.0-s4p3d3
	(b) Mo6.0-s4p4d3f2
Pseudo potential	Mo_GGA.vps as scalar relativistic VPS
Functional	GGA-PBE
spin-orbit coupling	None
Spin non-collinearity	None
Ecut	140 Ryd