Fully relativistic pseudopotentials
Fully relativistic pseudopotentials generated by
the MBK (PRB 47, 6728 (1993)) scheme within LDA (CA11) and GGA (PBE11) which contain
a partial core correction and fully relativistic effects including spin-orbit coupling.
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 and the FCC bulk.
The input files used for the orbital optimization can be found at
Since Hg_CA11.vps and Hg_PBE11.vps include the 5p, 5d, and 6s (18 electrons)
as the valence states, the minimal basis set is Hg*.*-s1p1d1.
Our recommendation for the choice of cutoff radius of basis functions is that
Hg8.0.pao is enough for bulks, but Hg10.0.pao or Hg12.0.pao is preferable
for molecular systems.
Benchmark calculations by the PBE11 pseudopotential with the various basis functions
(1) Calculations of the band dispersion in the fcc structure,
where the non-spin polarized collinear calculation with the lattice constant of 4.920 Ang.
was performed using Hg_PBE11.vps and Hg7.0-s2p3d2f1,
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
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 RMT x KMAX of 12.