atomicrex reported properties do not match Mishin Cu EAM
Hi all,
I am looking at the potential_EAM example, which has Mishin Cu EAM potential implemented. The example does not perform fitting but calculates the properties of the model.
The properties generated by atomicrex and provided in the reference output folder do not match Mishin Cu. Here is the output provided with the example, which I also generate separately by running atomicrex
Structure 'FCC': total-energy: -3.55787 eV atomic-energy: -3.55787 eV/atom total-volume: 11.8104 A^3 atomic-volume: 11.8104 A^3/atom bulk-modulus: 139.856 GPa C11: 171.427 GPa C12: 124.138 GPa C44: 76.1944 GPa
....
The cohesive energy should be -3.54, so the difference is significant. The elastic constants I calculate with lammps are
c11 169.88111 c12 122.60422 c44 76.1899
I wrote out the Cu potential generated by atomicrex and tested it with lammps against Mishin Cu, they are definitely different.
I checked the functional form and it seems correct. I will check it again, but I think the example should be corrected.
Tim