[lammps-users] C-Au potential

Dear Lammps users,

I am simulating CNT in Gold lattice. I have taken EAM potential for Gold, Tersoff for C and LJ/cut for C-Au interaction. But my simulation do not run, and on the first line it show “nan” for total energy and pressure. But once I use soft potential for all atoms interactions, it work fine. Please suggest me which potential I should use for C-Au interaction.

Regards

Amit

If you are getting NaNs then you have a bad initial system. Re:
what combination of potentials to use, I would find a paper in
the literature that discusses this system and mimic what they used.
If you just randomly combine potentials, you will almost certainly
do something unphysical unless you really know what you are doing.

Steve

I have used Tersoff potential between C-Au as given by “Yang SH and Wei ZX, Physica B 403 (2008), 559-563”. They have also used LJ potential between C atoms and I have taken EAM for Au atoms interaction. Please write me about bad initial system, Is my gold and CNT atom positions are not correct?

Regards,

Amit

I have used Tersoff potential between C-Au as given by “Yang SH and Wei ZX, Physica B 403 (2008), 559-563”. They have also used LJ potential between C atoms and I have taken EAM for Au atoms interaction. Please write me about bad initial system, Is my gold and CNT atom positions are not correct?

Regards,

Amit

No one is going to debug your initial config file and tell you
whether atom positions are bad. But if you are getting
Nans for the initial energy, then something is incorrect about
your initial system. Have you tried visualizing it or creating
a small version where you can check the energies, atom coords
by hand?

Steve