E0

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

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

Example

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