Help in thermal conductivity of nanowires

Dear All

I am calculating thermal conductivity of nanowire using G-K approach but I am getting strange values. I fixed the two BCs and set PBC along the axis of the nanowire (X_3) then calculate the flux along X_3 . Finally I used "fix ave/correlate " to get the heat auto correlation function of the flux along x_3 only. I dont know where I got it wrong…ideas …comments ! Below is part of the input file

Here is one idea:

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