compute_ic

This keyword computes the ionic conductivity (IC) from the mean-square displacement (MSD) function. If this keyword appears in a run, the IC function will be calculated as a time derivative of it. The results will be written to ic.out output file.

Syntax

For this keyword, the command looks like:

compute_ic <sample_interval> <Nc> <type_iex> <charge>

with parameters defined as

  • sample_interval: Sampling interval of the position data

  • Nc: Maximum number of correlation steps

  • type_iex: Type index of the atoms to be calculated. For a compacted multi-element NEP potential, this refers to the active atom types printed at initialization; otherwise, it refers to the type index in the potential file.

  • charge: Charge of the ion to compute the conductivity.

Examples

An example of this function is:

compute_ic 5 200 0 1

This means that you

  • want to calculate the ionic conductivity from the mean-square displacement function

  • the position data will be recorded every 5 steps

  • the maximum number of correlation steps is 200

  • you would like to compute only for the atom with type 0 according to the applicable type mapping and charge 1.