Issues with CNT Thermal Conductivity Calculations

What do yuo exactly mean by postprocessing J0Jt.dat? Apart from adding x,y,z components found in columns 4,5,6, you are not supposed to postprocess J0Jt.dat. That file already contains processed HCACF. Add columns 4,5,6 and plot against column 2. column 2 is the TimeDelta and therefore if you have used the example I shared, the x-axis maximum limit is 4000050.0002 = 40 ps but your figure indicates something suspicious. If you are not sure about what matters most in the J0Jt.dat, try using ‘overwrite’ in the ave/correlate fix.

Santosh.

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