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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,
while the partial core correction is zero for a helium atom.

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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 He_CA19.vps and He_PBE19.vps include the 1s state (2 electrons)
as the valence state, the minimal basis set is He*.*-s1.

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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 4.5 Ang.
was performed using He_PBE19.vps and He8.0-s2p2d1, 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
Hefcc-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.