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.
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 variationally
optimizing the corresponding primitive basis functions in the single atom and the monoxide molecule.
The input file used for the orbital optimization can be found at
Cu_opt.dat,
and
CuO_opt.dat.
Since Cu_CA13S.vps and Cu_PBE13S.vps include the 3d and 4s states (11 electrons)
as the valence states, the minimal basis set is Cu*.*-s1d1.
Our recommendation for the choice of cutoff radius of basis functions is that
Cu6.0S.pao is enough for bulks, but Cu8.0S.pao or Cu10.0S.pao is preferable
for molecular systems.
Benchmark calculations by the PBE13 pseudopotential with the various basis functions
(1) Calculation of the total energy as a function of lattice constant in the fcc structure,
where the total energy is plotted relative to the minimum energy for each case. a0
and B0 are the equilibrium lattice constant and bulk modulus obtained by fitting to
the Murnaghan equation of state. The difference between Cu6.0S-s2p2d2 and Cu6.0S-s3p3d3
in the total energy at the minimum point is 0.324 eV/atom.
An input file used for the OpenMX calculations can be found at
Cufcc-EvsV.dat .
For comparison the result by the Wien2k code is also shown, where
the calculation was performed by default setting in the Ver. 10.1 of Wien2k except for
the use of RMT x KMAX of 12.
(2) Calculations of the band dispersion in the fcc structure,
where the non-spin polarized collinear calculation with the lattice constant of 3.64 Ang.
was performed using Cu_PBE13S.vps and Cu6.0S-s3p3d3,
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
Cufcc-Band.dat .
For comparison the result by the Wien2k code is also shown, where
the calculation was performed by default setting in the Ver. 10.1 of Wien2k
except for the use of RMT x KMAX of 12.
(3) Calculations of a Cu dimer molecule,
where Cu_PBE13S.vps, Cu10.0S-s2p2d2, and Cu10.0S-s3p3d3 were used.
The input files used for the OpenMX calculations can be found at
Cu2.dat ,
Cu_cp1.dat ,
Cu_cp2.dat ,
and
Cu.dat ,
