Species

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

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

Example

n_species = 3
species = H C O