This keyword computes the self-diffusion coefficient (SDC) from the velocity autocorrelation (VAC) function. If this keyword appears in a run, the VAC function will be computed and integrated to obtain the SDC. The results will be written to sdc.out output file.
For this keyword, the command looks like:
compute_sdc <sample_interval> <Nc> [<optional_arg>]
with parameters defined as
sample_interval: Sampling interval of the velocity data
Nc: Maximum number of correlation steps
The optional argument
optional_arg allows an additional special keyword.
The keyword for this function is
The parameters are:
group_methodis the grouping method to use for computation and
groupis the group in the grouping method to use
An example of this function is:
compute_sdc 5 200 group 1 1
This means that you
want to calculate the SDC
the velocity data will be recorded every 5 steps
the maximum number of correlation steps is 200
you would like to compute only over group 1 in group method 1.
This function cannot be used in the same run with the compute_dos keyword.