The compute hac keyword
compute_hac keyword is used to calculate the HAC (heat current autocorrelation) and RTC (running thermal conductivity) using the Green-Kubo method.
- This keyword has 3 parameters and will have the following format:
compute_hac sampling_interval correlation_steps output_interval
The first parameters is the sampling interval for the heat current data. The second parameter is the maximum correlations steps. The third parameter for
compute_hac is the output interval of the HAC and RTC data.
- An example of the keyword is:
compute_hac 20 50000 10
This means that you (1) want to calculate the thermal conductivity using the Green-Kubo method; (2) the heat current data will be recorded every 20 steps; (3) the maximum number of correlation steps is 50000; (4) the HAC/RTC data will be averaged for every 10 data and the number of HAC/RTC data output in a given direction is then 50000/10 = 5000. The results will be written into a file name
hac.out in the same folder where you put your
- Cannot be used in the same run as the compute_hnemd keyword.