1.2 KiB
potential
potential pot_type file elements ...
Inputs
pot_type - Potential type, currently accepts either "eam" for setfl formatted eam/alloy potentials, or "fs" for eam finnis sinclair style potentials.
file - Potential file, currently only accepts .eam.alloy style potential files
elements ... - List of atomic elements mapping the atom type number to atomic species. Can be excluded resulting in mapping atomic types based on ordering within the potential file.
Examples
potential CuNi.eam.alloy Ni Cu
potential Cu_mishin1.eam.alloy
Description
This command specifies the potential information.
Currently only .eam.alloy style potentials are accepted.
The elements ... portion of the code is used to map the numeric atom type to the potential file.
For the first example, Ni Cu maps atoms with type 1 to Ni and atoms with type 2 to Cu.
Inputting Cu Ni would instead reverse the order and map atoms with type 1 to Cu and vice-versa.
This can be excluded, as in the second example.
If the CuNi.eam.alloy file is ordered with Ni first and Cu second, then potential CuNi.eam.alloy Ni Cu is equivalent to potential CuNi.eam.alloy.