Empty atom
The empty atom is used to allocate basis orbitals to a vacant region
such as vacancy and interstitial region. The pseudo potential
for the empty atom is a flat zero potential, and the basis orbitals
are the ground and exited states under a spherical
well potential which is defined in Phys. Rev. B 69, 195113 (2004),
while the nuclear charge is zero.
It is noted that the number of valence electrons is also zero.
The empty atom is compatible with all the functionalities of OpenMX
such as geometry optimization, etc.
Pseudo potentials
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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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Radial orbitals of empty atom under a confinement potential with
the cutoff radius of 6.0 a.u
