Pseudo potentials
These pseudo potentials were generated by the TM scheme.
PCC below the symbol means that the pseudo potentials were generated
under the partial core correction.
GGA below the symbol means that the pseudo potentials were generated
using GGA.
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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).
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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 nitrogen molecule, which are
calculated using the basis sets in the database, respectively.
The energy cutoff of 255 (Ryd) was used in the numerical integrations
and the solution of Poisson's equations. The pseudo potential used
in these calculations was N_TM_PCC.vps which is stored in the vps
database. The local density approximation (LDA) was used for
the exchange-correlation interaction.
