The potential definition keyword

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Purpose

  • This keyword is used to describe how you would like GPUMD to assign atoms to potentials. Currently, you can use both atom type and atom group for potential assignment.

Grammar

  • There are two different ways to use this command:
  1. potential_definition type
  2. potential_definition group group_method

The type and group must be written verbatim and group_method must be an integer used to specify which group method to use in the xyz.in file. If used, this keyword must come before any potential keyword. If not used, the default behavior is to assign potentials by type.

Examples

Example 1

We consider assigning potentials by atom type. The command can be:

   potential_definition type

If you want to assign potentials by group with group method 1, the command can be:

   potential_definition group 1

Caveats

  • This keyword must be used before the potential keyword and should generally be at the beginning of the run.in file.

Related keywords

potential