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



• I_LDA.vps

• I_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 I_LDA.vps and I_GGA.vps include 5s and 5p states (electrons) as valence states, the minimal basis set is I*.*-s1p1.



• I7.5.pao

• I8.0.pao

• I8.5.pao

• I9.0.pao

• I9.5.pao

• I10.0.pao

Equilibrium bond length (Ang) of simple molecules

	Calculated	Other theory	Expt.
HI	(a) 1.652, (b) 1.605	1.626	1.609
I2	(a) 2.667, (b) 2.583	2.661	2.666




Refs.

HI (Expt.)	K. P. Huber and G. Herzberg, "Constants of Diatomic Molecules", Van Nostrand Reinhold, New York, 1979
HI (Theory)	C. Hartwigsen, S. Goedecker, and J. Hutter, Phys. Rev. B 58, 3641 (1998)
I2 (Expt.)	K. P. Huber and G. Herzberg, "Constants of Diatomic Molecules", Van Nostrand Reinhold, New York, 1979
I2 (Theory)	C. Hartwigsen, S. Goedecker, and J. Hutter, Phys. Rev. B 58, 3641 (1998)




Calculation conditions
Version	OpenMX1.9
Basis set	(a) I9.0-s2p2d2, H5.0-s2p1
	(b) I9.0-s3p3d3, H5.0-s3p2
Pseudo potential	I_GGA.vps, H_GGA.vps as scalar relativistic VPS
Functional	GGA-PBE
spin-orbit coupling	None
Spin non-collinearity	None
Ecut	210 Ryd