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species specifies the labels for the unique atomic species in the simulation, as found in the input XYZ file. It is always used in conjunction with n_species, and has dimensions n_species. A maximum of 8 characters per species can be used. Usually, there is no reason to use more than two characters, e.g., "Fe" for iron.


Summary for species keyword
Required/optional Type Accepted values Default See also
Required Array of characters of maximum 8 characters, with dimension n_species ASCII/Unicode characters, but may be compiler dependent None - the user must specify a value n_species


n_species = 3
species = H C O