thermal conductivity with Muller-Plathe

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1

Dear all,

I want to calculate the thermal conductivity with Muller-Plathe. I use “fix thermal conductivity ” . From this command, I know slab N/2+1 is the “hot” slab, for some reason, I have to change the “hot” slab on slab N. Like this:

Also the thermal conductivity is calculated as

What is different from the command is that I do not need the factor of 2, and I use the free boundary condition in the direction of heat flow. So I wonder if this is okay.

Best wishes,

CL Wang

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2

Not sure what you mean by “is it ok”.
The doc page documents what the code
does. If you want it to do something different
you would have to change the code. If you
want to interpret the results differently (e.g. w/out
1/2 factor), that’s also up to you.

Steve

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