GRAPHENE Stress/strain calculations

remember to always check you reply to the whole list, so this doesn’t get lost. the geometry looks correct, are the actual distances correct too? to me, it looks like there might be some unit conversion issue with the distance between your data file and the “metal” units:

  • too high a potential energy [if, as axel said, you are using the same implementation and the same units]
  • too fast the atoms moving [maybe due to the atoms being too close to each other]

maybe some things to check this (or what i would do if i thought i have this issue):

  • run nve, see what happens with the kinetic energy for the first timesteps
  • do some energy minimization and see how low can you go

i don’t know if they are the best things to do, but maybe that can guide you to the real problem

just to be clear, the fact that you need a timestep 4 orders of magnitude lower means that there is, most likely, other issue here