Interatomic potentials
matscipy-average-eam-potential
This command generates an averaged EAM potential for an alloy. The basic theory behind averaged alloy EAM potentials is described in Varvenne, Luque, Nöhring, Curtin, Phys. Rev. B 93, 104201 (2016). The basic usage of the command is
matscipy-average-eam-potential INPUT_TABLE OUTPUT_TABLE [CONCENTRATIONS]
The command reads an EAM potential from INPUT_TABLE, and creates the average-atom potential for the random alloy with
composition specified by CONCENTRATIONS. A new table with both the original and the A-atom potential functions is
written to the file specified by OUTPUT_TABLE. CONCENTRATIONS is a whitespace-separated list of the concentration of
the elements, in the order in which the appear in the input table.