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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 (=0,1,2,3,4).
The basis functions were generated by ADPACK, and never optimized by OpenMX.
Since Nd_CA11.vps and Sm_PBE11.vps include the 4f, 5s, 5p, and 6s states (14 electrons)
as the valence states, the minimal basis set is Nd*.*-s2p1f1.
Our recommendation for the choice of cutoff radius of basis functions is that
Nd8.0.pao is enough for bulks, but Nd10.0.pao or Nd12.0.pao is preferable
for molecular systems.

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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 5.210 Ang.
was performed using Nd_PBE11.vps and Nd8.0-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
Ndfcc-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.