Hi All,
I am trying to simulate the heat exchange between solid Ni surface and an argon atom. For nickel surface interaction i am using eam potentials, for Ar atom i am using LJ 6-12 and for Ni-Ar interaction i am using the Lorentz-Berthelot combination rules together with a Lennard-Jones 6-12 pairwise potential. Below is the force field i am using, and i am getting an error " Expected integer parameter in input script or data file" . I could not figure out the error, and would appreciate if someone can help me.
pair_style hybrid eam lj/cut 2.5 lj/cut 2.5
pair_coeff 1 1 eam Ni_u3.eam
pair_coeff 2 2 lj/cut 0.01033 3.405
pair_coeff 1 2 lj/cut 0.08257 2.822 ( I am getting the error in this line)
Thanks,
Rose
Hi All,
I am trying to simulate the heat exchange between solid Ni surface and an argon atom. For nickel surface interaction i am using eam potentials, for Ar atom i am using LJ 6-12 and for Ni-Ar interaction i am using the Lorentz-Berthelot combination rules together with a Lennard-Jones 6-12 pairwise potential. Below is the force field i am using, and i am getting an error " Expected integer parameter in input script or data file" . I could not figure out the error, and would appreciate if someone can help me.
pair_style hybrid eam lj/cut 2.5 lj/cut 2.5
pair_coeff 1 1 eam Ni_u3.eam
pair_coeff 2 2 lj/cut 0.01033 3.405
pair_coeff 1 2 lj/cut 0.08257 2.822 ( I am getting the error in this line)
there really isn't a need to specify lj/cut twice on the pair_style
line. the error should go away then.
axel.