[lammps-users] relaxing a cupper nanowire

Dear LAMMPS users,

I am trying to simulate the uniaxial tensile loading on a cupper nanowire. My problem is with the relaxation process of the nano wire. When I use Cu-u6 potential, it does the relaxation well. But since I want to work with mishin potential, when I change the potential to Cu-mishin1.eam.alloy or even CuNiH.eam the nano wire cannot undergo the relaxation completely.

Could anybody tell me what the problem is?

I have attached the relaxation part of my code in the following. Please let me know if you need further information.

Thank you very much

Niaz Abdolrahim

pair_style eam/alloy

pair_coeff * * Cu_mishin1.eam.alloy Cu

compute new3d mobile temp


velocity mobile create 200.0 5812775 temp new3d

fix 1 all nve

fix 2 lower setforce 0.0 0.0 0.0

fix 3 mobile temp/rescale 10 200.0 200.0 10.0 1.0

fix_modify 3 temp new3d

thermo 2500

thermo_style custom step press temp lx ly lz

thermo_modify temp new3d

run 100000

Different potentials have different behavior and are formulated for
to fit to different phenomenon. I suggest you read the papers
about the potentials. This isn't really a LAMMPS issue.