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e0 sets the energy offset for all the n_species atomic species in the simulation. This energy will be added to the GAP prediction. The XML file generated by gap_fit contains the e0 that will lead to TurboGAP and QUIP making the same prediction. The value of e0 will not affect relative energies, unless the number of species changes between two calculations. In most situations this keyword can be omitted in the input file. The order in which the energies are specified must match the order in which the species are specified.


Summary for e0 keyword
Required/optional Type Accepted values Default See also
Optional Real array with dimension n_species Any real array with dimension n_species 0. for all species species, n_species


n_species = 3
species = H C O
e0 = 0.5 1.2 0.3