dump_polarizability
Predicts the polarizability for the current configuration of atoms during MD using a separate nep4_polarizability model. The response model is read by this keyword and is independent of the potential used to run the MD.
Syntax
dump_polarizability <interval> <nep_file>
interval parameter is the output interval (number of steps) for evaluating and writing the polarizability.
nep_file is the name of the nep4_polarizability potential file used to predict the polarizability.
Examples
Example 1
To use nep.txt to propagate the MD and nep_polarizability.txt to compute and write the polarizability every 100 steps, write:
potential nep.txt
...
dump_polarizability 100 nep_polarizability.txt
before the run keyword. This will generate a polarizability.out output file containing the time step and predicted polarizability at that time step.
Caveats
This keyword is not propagating. That means, its effect will not be passed from one run to the next.