Faster Convergence of Energy Minimisation

Dear LAMMPS users,

I am trying to validate the core-shell potential I have implemented in LAMMPS to model ionic material, I have made the initial test prescribed by Steve to cross check the contribution of each interaction by manual calculations, and it was successful.

I have tried to calculate the elastic constants using the ELASTIC example script, but I could not get the convergence during the energy minimization, is there any other method to attain the faster convergence other than CG method with quadratic line search.

Srinivasan Mahendran

Your Q seems to go one way while your goals appear to be moving in a different direction. If all you’re aiming is to test that core-shell model of yours why running an elastic constant calculation? Your potential for the elastic constant calculation would have to include some sort of short range interactions thus you will be adding more variables to worry about (potentially more sources of errors). Why not creating tests cases where only the electrostatic term is tested? Like exposing frozen cores but movable shells to an external electric field? Stuff like that.

Carlos

PS: GULP has the shell-model implemented thus you could use it to troubleshoot results