Fully relativistic pseudopotentials
Fully relativistic pseudopotentials generated by
the MBK (PRB 47, 6728 (1993)) scheme within LDA (CA13) and GGA (PBE13) 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). The basis functions were generated by ADPACK, and
never optimized by OpenMX.
Since Kr_CA13.vps and Kr_PBE13.vps include the 4s and 4p state (8 electrons)
as the valence state, the minimal basis set is Kr*.*-s1p1.
Benchmark calculations by the PBE13 pseudopotential
(1) Calculations of the band dispersion in the fcc structure,
where the non-spin polarized collinear calculation with the lattice constant of 4.5 Ang.
was performed using Kr_PBE13.vps and Kr10.0-s3p2d2f1, and the origin of the energy is
taken to be the top of the valence band.
The input file used for the OpenMX calculations can be found at
Krfcc-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 RMT x KMAX of 12.
