Defect energy calculations

Hello Lammps users,

I want to do defect energy calculations for my system (ceria) using lammps. When I searched in literature, defect calculations for ionic systems are usually done by Mott-Littleton method. But when I was checking lammps tutorial, I have found a script for finding defect energies for aluminum. And also, in literature I have found that lammps has been used for defect calculations of mostly metals and alloys only.

My question is whether we can calculate reliable defect energy calculations for ionic systems using lammps. If so, is it the same way the energies been calculated for metals or it is different?

Kindly clarify

Mi 0

Hello Axel,

Could you please elaborate your reply little more? I couldn’t get what Mi 0 actually means.

Thanks in advance

it means nothing. i didn’t respond knowingly. this must have been a “butt dialed” e-mail. axel.