dump_dipole

Predicts the dipole for the current configuration of atoms during MD, using the second supplied NEP. The first potential should be a regular NEP potential model and is used to run the MD, whilst the second NEP should be a nep*_dipole model.

Syntax

dump_dipole  <interval>

interval parameter is the output interval (number of steps) for evaluating and writing the dipole.

Examples

Example 1

To use one NEP potential to propagate the MD (nep0), and another (nep1) to compute and write the dipole every 100 steps, write:

potential nep0
potential nep1
...
dump_dipole 100

before the run keyword. This will generate a dipole.out output files containing the time step and predicted dipole at that time step.

Caveats

• This keyword is not propagating. That means, its effect will not be passed from one run to the next.