dump_dipole
Predicts the dipole for the current configuration of atoms during MD using a separate nep4_dipole model. The response model is read by this keyword and is independent of the potential used to run the MD.
Syntax
dump_dipole <interval> <nep_file>
interval parameter is the output interval (number of steps) for evaluating and writing the dipole.
nep_file is the name of the nep4_dipole potential file used to predict the dipole.
Examples
Example 1
To use nep.txt to propagate the MD and nep_dipole.txt to compute and write the dipole every 100 steps, write:
potential nep.txt
...
dump_dipole 100 nep_dipole.txt
before the run keyword. This will generate a dipole.out output file 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.