Non-relativistic pseudo potentials
Non-relativistic pseudo potentials generated by the TM scheme within
PCC below the symbol means that the pseudo potentials were generated
under the partial core correction.
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Fully relativistic pseudo potentials
Fully relativistic pseudo potentials generated by the TM scheme
within LDA and GGA which contain
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partial core correction
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full relativistic effects including spin-orbit coupling
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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 (=0,1,2,3).
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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 manganese monoxide molecule,
respectively.
The basis sets of manganese atom were used in the database.
For the oxygen atom, we used 'O5.0.pao' which is stored in this database.
The number of basis orbitals of the manganese and oxygen atoms
were increased as Mn*.*-snpndnfm and O5.0-snpndm.
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 'Mn_TM_PCC.vps' and 'O_TM_PCC.vps'
which are stored in the database.
The local density approximation (LSDA) was used for
the exchange-correlation interaction.
