30 lines
1.2 KiB
Markdown
30 lines
1.2 KiB
Markdown
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# potential
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```sh
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potential pot_type file elements ...
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```
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## Inputs
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`pot_type` - Potential type, currently accepts either "eam" for setfl formatted eam/alloy potentials, or "fs" for eam finnis sinclair style potentials.
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`file` - Potential file, currently only accepts .eam.alloy style potential files
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`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.
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## Examples
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```sh
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potential CuNi.eam.alloy Ni Cu
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potential Cu_mishin1.eam.alloy
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```
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## Description
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This command specifies the potential information.
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**Currently only .eam.alloy style potentials are accepted.**
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The `elements ...` portion of the code is used to map the numeric atom type to the potential file.
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For the first example, `Ni Cu` maps atoms with type 1 to Ni and atoms with type 2 to Cu.
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Inputting `Cu Ni` would instead reverse the order and map atoms with type 1 to Cu and vice-versa.
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This can be excluded, as in the second example.
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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`.
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