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.
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 and the FCC bulk.
The input files used for the orbital optimization can be found at
Sm_opt.dat
and
Smfcc_opt.dat.
Since Sm_CA11.vps and Sm_PBE11.vps include the 4f, 5s, 5p, and 6s states (16 electrons)
as the valence states, the minimal basis set is Sm*.*-s2p1f1.
Our recommendation for the choice of cutoff radius of basis functions is that
Sm8.0.pao is enough for bulks, but Sm10.0.pao or Sm12.0.pao is preferable
for molecular systems.
Benchmark calculations by the PBE11 pseudopotential
(1) Calculations of the band dispersion in the fcc structure,
where the non-spin polarized collinear calculation with the lattice constant of 5.120 Ang.
was performed using Sm_PBE11.vps and Sm8.0-s3p3d3f2, and the origin of the energy
is taken to be the Fermi level. The calculation was done at 1000 K to get self-consistency,
and then the band structure was calculated at 100 K using the restart file generated
by the former calculation.
The input file used for the OpenMX calculations can be found at
Smfcc-Band.dat.
For comparison the result by the Wien2k code is also shown, where
the calculation was performed by default setting in the Ver. 12.0 of Wien2k
except for the use of RMT x KMAX of 12.
