Dear List,
For a vacancy, creating another atomic species with a negative value and giving
it a coordinate is recommended. Is there supposed to be a pseudopotential file
for the ghost atom? How is it generated? Do the blocks below look correct for
the ghost/vacancy?
%block ChemicalSpeciesLabel
1 8 O
2 -8 O_Ghost
... other species
%endblock ChemicalSpeciesLabel
%block PAO.Basis # Define Basis set
O 3 0.00000
n=2 0 2 E 79.40048 5.41037
6.30054 2.65803
n=2 1 2 E 17.09331 2.05923
7.04947 2.33740
n=3 2 1 E 44.64734 0.61282
3.20848
O_Ghost 3 0.00000
n=2 0 2 E 79.40048 5.41037
6.30054 2.65803
n=2 1 2 E 17.09331 2.05923
7.04947 2.33740
n=3 2 1 E 44.64734 0.61282
3.20848
... other species bases
%endblock PAO.Basis
%endblock AtomicCoordinatesAndAtomicSpecies
1.2720 0.7356 1.2276 1 O 1
0.4920 0.7644 1.0364 2 O_Ghost 2
... other species and coordinates
%endblock AtomicCoordinatesAndAtomicSpecies
