compute_ic

This keyword computes the iron 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 atom to be calculated which in potential

  • 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 iron 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 in nep.txt and charge 1.