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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.

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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_CA11.vps and Kr_PBE11.vps include the 4s and 4p state (8 electrons)
as the valence state, the minimal basis set is Kr*.*-s1p1.

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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 4.5 Ang.
was performed using Kr_PBE11.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 R_{MT} x K_{MAX} of 12.