By default the levels are occupied according to the aufbau principle. In some cases it is possible to create holes below the fermi level with the Occupations key
Allows to input specific occupations numbers. Applies only for calculations that use only one k-point (i.e. pseudo-molecule calculations).
OCCUPATIONS
irrepno occupations_alpha {// occupations_beta}
...
End
the irrepno must be 1,
unless symmetry is used (an unsupported option, currently).
occupations_beta, and the separating double slash (//)
must not be used in a spin-restricted
calculation.
occupations_alpha/beta is a sequence
of values assigned to the states ('bands') in energy ordering.
This allows you, for instance, to specify an empty state below occupied
ones.
