[lammps-users] checks for implementation of potential for new structure


I have derived equations and implemented 2NN MEAM potential for a tetragonal material with 2 elements. The energy calculated per atom for the reference structure is equal to the assumed value of the cohesive energy for the material and energy minimization results is effectively no change in the lattice dimensions and total energy. Log file for the minimization is attached.

Could somebody suggest other checks on the results that I could make to be reasonably sure that the implemented code is okay?

I am having issues in calculating elastic constants: calculated values for Cij are not equal to those for Cji. I am using an input file given by Thomas Aidan on this forum for calculating elastic constants for fcc materials (modified to be applied for tetragonal material). I have a few queries regarding that, but I want to first make sure that my implementation of MEAM potential is okay.



log.lammps (2.93 KB)