Dear lammps users and developers,
I am trying to modelling magnetite. I have the buckingham potentials (https://doi.org/10.1016/j.ssi.2014.11.027):
pair_style buck/coul/long 5
pair_coeff 1 3 1414.6 0.3128 0 # Fe_3+ & O_2-
pair_coeff 2 3 649.1 0.3399 0 # Fe_2+ & O_2-
pair_coeff 3 3 9547.96 0.2192 32 # O_2- & O_2-
kspace_style ewald 1e-6
However, to reduce the number of adjustable parameters in the potential, we assume that cation–cation interactions are governed only by electrostatics (charge–charge repulsion).
In data-file I have put the charges for each atom. Is it not enough?
But Lammps want me to define pair_coeff 1 1 and pair_coeff 2 2.
How can I deal with it?
Dear lammps users and developers,
I am trying to modelling magnetite. I have the buckingham potentials (https://doi.org/10.1016/j.ssi.2014.11.027):
pair_style buck/coul/long 5
pair_coeff 1 3 1414.6 0.3128 0 # Fe_3+ & O_2-
pair_coeff 2 3 649.1 0.3399 0 # Fe_2+ & O_2-
pair_coeff 3 3 9547.96 0.2192 32 # O_2- & O_2-
kspace_style ewald 1e-6
However, to reduce the number of adjustable parameters in the potential, we assume that cation–cation interactions are governed only by electrostatics (charge–charge repulsion).
In data-file I have put the charges for each atom. Is it not enough?
But Lammps want me to define pair_coeff 1 1 and pair_coeff 2 2.
How can I deal with it?
just set the parameters for A and C to zero and choose a typical, non-zero value for rho. no potential energy -> no interaction.
axel.