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.
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 ADPACK, and never optimized by OpenMX.
Since Pr_CA19.vps and Pr_PBE19.vps include the 4f, 5s, 5p, and 6s states (13 electrons)
as the valence states, the minimal basis set is Pr*.*-s2p1f1.
Our recommendation for the choice of cutoff radius of basis functions is that
Pr8.0.pao is enough for bulks, but Pr10.0.pao or Pr12.0.pao is preferable
for molecular systems.
Benchmark calculations by the PBE19 pseudopotential
(1) Calculations of the band dispersion in the fcc structure,
where the non-spin polarized collinear calculation with the lattice constant of 5.20 Ang.
was performed using Pr_PBE19.vps and Pr8.0-s3p3d3f2, 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
Prfcc-Band.dat.
For comparison the result by the Wien2k code is also shown, where
the calculation was performed by default setting in the Ver. 14.2 of Wien2k
except for the use of RMT x KMAX of 12.
