ExtraStates

ExtraStates

Section States
Type integer
Default 0

The number of states is in principle calculated considering the minimum numbers of states necessary to hold the electrons present in the system. The number of electrons is in turn calculated considering the nature of the species supplied in the Species block, and the value of the ExcessCharge variable. However, one may command Octopus to use more states, which is necessary if one wants to use fractional occupational numbers, either fixed from the beginning through the Occupations block or by prescribing an electronic temperature with Smearing, or in order to calculate excited states (including with CalculationMode = unocc).

 call parse_variable(namespace, 'ExtraStates', 0, nempty)