Nonrelativistic pseudo potentials
Nonrelativistic pseudo potentials generated by the TM scheme within
PCC below the symbol means that the pseudo potentials were generated
under the partial core correction.


Fully relativistic pseudo potentials
Fully relativistic pseudo potentials generated by the TM scheme
within LDA and GGA which contain

partial core correction

full relativistic effects including spinorbit coupling


Pseudo atomic orbitals
The number below the symbol means a cutoff radius (a.u.) of the confinement
potential. These file includes five radial parts for each angular
momentum quantum number l (=0,1,2,3).






Convergence properties with respect to basis sets
Figures (a) and (b) show the convergence properties of the total
energy and the equilibrium bond length for a gallium monohydride
molecule, respectively. The basis sets of gallium atom were
used in the database. For the hydrogen atom, we used 'H4.5.pao' which
is stored in this database. The number of basis orbitals of the gallium
and hydrogen atoms were increased as Ga*.*snpndm and H4.5snpm.
The energy cutoff of 146 (Ryd) was used in the numerical integrations
and the solution of Poisson's equations. The pseudo potentials used
in these calculations were 'Ga_TM_PCC.vps' and 'H_TM.vps'
which are stored in the database.
The local density approximation (LDA) was used for
the exchangecorrelation interaction.