Fully relativistic pseudopotentials
Fully relativistic pseudopotentials generated by
the MBK (PRB 47, 6728 (1993)) scheme within LDA (CA19_OC) and GGA (PBE19_OC) which contain
a partial core correction and fully relativistic effects including spin-orbit coupling.
The 4f state is treated as core state by considering occupation of five electrons,
and thereby not involed in OpenMX calculations explicitly.
However, the spin polarization of the 4f electrons can be treated as open core state
in OpenMX calculations. The treatment of the 4f electrons works similary to the DFT+U method.
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 Sm_CA19_OC.vps and Sm_PBE19_OC.vps include the 5s, 5p, 5d and 6s states (11 electrons)
as the valence states, the minimal basis set is Sm*.*-s2p1d1.
Our recommendation for the choice of cutoff radius of basis functions is that
Sm8.0_OC.pao is enough for bulks, but Sm10.0_OC.pao or Sm12.0_OC.pao is preferable
for molecular systems.
Benchmark calculations by the CA19_OC pseudopotential
(1) Calculation of the total energy and total spin magnetic moment of SmCo5
as a function of lattice constant in the CaCu5 structure,
where the total energy is plotted relative to the minimum energy for each case,
and the spin mangnetic moment was evaluated by adding 5 μB
for the calculation with the open core pseudopotential.
The input files used for the OpenMX calculations can be found at
LDA,
LDA+U (4 eV),
and
Open core.
