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



• Ba_LDA.vps

• Ba_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 Ba_LDA.vps and Ba_GGA.vps include 5s, 5p, 5d, and 6s states (electrons) as valence states, the minimal basis set may be Ba*.*-s2p1d1. However, the 6p state of Ba are also a low lying state. So, it would be better to use Ba*.*-s2p2d1 as the minimal basis set.



• Ba6.0.pao

• Ba7.0.pao

• Ba8.0.pao

• Ba9.0.pao

• Ba10.0.pao

• Ba11.0.pao

Equilibrium bond length (Ang) of simple molecules

	Calculated	Other theory	Expt.
Ba2	4.712	4.72	-
BaO	2.066	2.09	1.940




Refs.

Ba2 (Expt.)	It seems that the experimental value is unknown.
Ba2 (Theory)	Q. Wang, Q. Sun, J-Z. Yu, B-L. Gu, Y. Kawazoe, and Y. Hashi, Phys. Rev. A 62, 63203 (2000)
BaO (Expt.)	E. Tiemann, M. Bojaschewsky, C. Sauter-Servaes, and T. Torring, Z. Naturforsch. A, 29, 1692 (1974)
BaO (Theory)	Q. Wang, Q. Sun, J-Z. Yu, B-L. Gu, Y. Kawazoe, and Y. Hashi, Phys. Rev. A 62, 63203 (2000)




Calculation conditions
Version	OpenMX1.6
Basis set	Ba9.0-s2p2d1, O5.0-s2p2d1
Pseudo potential	Ba_GGA.vps, O_GGA.vps as scalar relativistic VPS
Functional	GGA-PBE
spin-orbit coupling	None
Spin non-collinearity	None
Ecut	200 Ryd