[lammps-users] Fw:回复:Re: calculate the thermal conductivity of silicon

Dear Steve
Thank you very much for your reply.
In my calculation I still used the “real” units with the potential lammps provides. Maybe that’s the problem why my result of silicon is very small. I was so careless to read the potential files provided by lammps. I’m very sorry to make such a mistake.
Well, I will use “metal” units to try again and to see whether the result is reasonable.
If the result is not reasonable, maybe I will trouble you again. Thank you in advance.
Best Wishes!

Hi Shenghong,
What potential did you use? Try Stillinger-Weber or MEAM.
Could you send input file?
Best,
German Samolyuk

2010/4/13 Shenghong Ju <[email protected]…127…>

Hi Samolyuk,
I used the potentials provided by lammps, that are Si.sw and Si.tersoff.
My input file is written as follows:

Hi Shenghong,
Everything looks right. I use timestep 0.001 instead 0.004 in your input. But if energy is conserved
it should be OK. It looks like the problem comes when you calculate K from heat flux.
Best,
German

2010/4/13 Shenghong Ju <[email protected]…127…>