Fully relativistic screened core hole pseudopotentials
Fully relativistic screened core hole pseudopotentials generated by the MBK (PRB 47, 6728 (1993)) scheme
with a core-hole in the 2p state (Pehlke and Scheffler, PRL 71, 2338 (1993)) within LDA (CA11_SCH2p) and
GGA (PBE11_SCH2p) which contain a partial core correction and fully relativistic effects including
spin-orbit coupling.
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 Si_CA11_SCH2p.vps and Si_PBE11_SCH2p.vps include the 3s and 3p states (5 electrons=
4 valence electrons + 1 promoted electron) as the valence states, the minimal basis set
is Si*.*-s1p1.
Our recommendation for the choice of cutoff radius of basis functions is that
Si7.0_SCH2p.pao is enough for bulks, but Si8.0_SCH2p.pao or Si9.0_SCH2p.pao is preferable
for molecular systems.
