转发: Why is the result of Lennard-Jones potential not the same with Mie potential?

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1

Dear lammps user,

I changed Lennard-Jones potential in example/KAPPA/in.heatflux to Mie potential using following lines:

pair_style mie/cut ${rc}

pair_coeff 1 1 1.0 1.0 12.0 6.0

For 12/6 exponents, the formula of Mie potential is the same as Lennard-Jones potential. But the result are totally different,

the average conductivity result with Mie potential is 3.38457528, while Lennard-Jones potential is 4.4599338. I ran again, the

difference stayed the same.

Can anyone tell me the reason? Is it OK?

Thanks

yanghl

2

Dear lammps user,

I changed Lennard-Jones potential in example/KAPPA/in.heatflux to Mie
potential using following lines:

pair_style mie/cut ${rc}

pair_coeff 1 1 1.0 1.0 12.0 6.0

For 12/6 exponents, the formula of Mie potential is the same as
Lennard-Jones potential. But the result are totally different,

the average conductivity result with Mie potential is 3.38457528, while
Lennard-Jones potential is 4.4599338. I ran again, the

difference stayed the same.

Can anyone tell me the reason? Is it OK?

i already answered your question 10 minutes ago.

axel.