Fully relativistic pseudopotentials

Fully relativistic pseudopotentials generated by the MBK (PRB 47, 6728 (1993)) scheme within LDA (CA19) and GGA (PBE19) which contain a partial core correction and fully relativistic effects including spin-orbit coupling.


• Au_CA19.vps
• Au_PBE19.vps

Pseudo-atomic orbitals

The number below the symbol means a cutoff radius (a.u.) of the confinement potential. These file includes fifteen radial parts for each angular momentum quantum number l (=0,1,2,3,4). The basis functions were generated by variationally optimizing the corresponding primitive basis functions in the single atom, the dimer molecule, and the FCC bulk. The input files used for the orbital optimization can be found at Au_opt.dat , Au2_opt.dat , and Aufcc_opt.dat . Since Au_CA19.vps and Au_PBE19.vps include the 5p, 5d, and 6s (17 electrons) as the valence states, the minimal basis set is Au*.*-s1p1d1. Our recommendation for the choice of cutoff radius of basis functions is that Au7.0.pao is enough for bulks, but Au9.0.pao or Au11.0.pao is preferable for molecular systems.


• Au7.0.pao
• Au9.0.pao
• Au11.0.pao

Benchmark calculations by the PBE19 pseudopotential with the various basis functions

(1) Calculation of the total energy as a function of lattice constant in the fcc structure, where the total energy is plotted relative to the minimum energy for each case. a₀ and B₀ are the equilibrium lattice constant and bulk modulus obtained by fitting to the Murnaghan equation of state. The difference between Au7.0-s2p2d2f1 and Au7.0-s4p3d2f2 in the total energy at the minimum point is 0.0666 eV/atom. An input file used for the OpenMX calculations can be found at Aufcc-EvsV.dat . For comparison the result by the Wien2k code is also shown, where the calculation was performed by default setting in the Ver. 9.1 of Wien2k except for the use of R_MT x K_MAX of 12.



(2) Calculations of the band dispersion in the fcc structure, where the non-spin polarized collinear calculation with the lattice constant of 4.065 Ang. was performed using Au_PBE19.vps and Au7.0-s2p2d2f1, and the origin of the energy is taken to be the Fermi level. The input file used for the OpenMX calculations can be found at Aufcc-Band.dat . For comparison the result by the Wien2k code is also shown, where the calculation was performed by default setting in the Ver. 9.1 of Wien2k except for the use of R_MT x K_MAX of 12.





(3) Calculations of the Au2 molecule with S=1, where Au_PBE19.vps and Au9.0-s2p2d2f1 or Au9.0-s4p3d2f2 were used. The input files used for the OpenMX calculations can be found at Au2.dat , Au.dat , and Au_CP.dat .


	Equilibrium bond length (Ang.)	Atomization energy (eV)	Atomization energy (couterpoise corrected) (eV)
Au9.0-s2p2d2f1	2.554	2.214	2.208
Au9.0-s4p3d2f2	2.543	2.272	2.264
Other calc.	2.52 a	2.44 a	-
Expt.	2.47 b	2.3 b	-

^a E.Yu. Zarechnaya et al., Comp. Mat. Sci. 43, 522 (2008).
^b M.D. Morse, Chem. Rev. 86, 1049 (1986).

Supplementary information for the GGA (PBE19) pseudopotential