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 three 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.
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_CA19_OC.vps and Nd_PBE19_OC.vps include the 5s, 5p, 5d and 6s states (11 electrons)
as the valence states, the minimal basis set is Nd*.*-s2p1d1.
Our recommendation for the choice of cutoff radius of basis functions is that
Nd8.0_OC.pao is enough for bulks, but Nd10.0_OC.pao or Nd12.0_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 NdCo5
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 3 μB
for the calculation with the open core pseudopotential.
The input files used for the OpenMX calculations can be found at
LDA+U (4 eV),