I don’t understand what the document means. It says “multiple of electron charge” for units metal. Oxygen has 8 electrons, so does it have a charge of 8? 1 post - 1 participant Read full topic

Dear all, I want to have the exact timestep at which two atoms interchange their order according to the x-direction. That is, initially atom1 has a bigger x-coordinate than atom2, how do I efficiently measure the timestep at which the x-coordinate of atom2 becomes larger than this of atom1. Printing the x-coordinate of the particles at every timestep does not seem an efficient sol…

variable dt index 1 ##################################### units real atom_style atomic dimension 3 boundary p p p ##################################### lattice sc 1.0 region box block 0 8 0 8 0 8 create_box 1 box create_atoms 1 box mass 1 1.0 ##################################### min_style cg ###################################…

With LAMMPS, the Coulomb potential is kQiQj/r (k: constant) but in some papers (Guillot and Sator, 2007, Matsui, 1994), QiQj/r and no constant is given. In this case, is the value of the charge to be input to LAMMPS different from the values given in the papers without these constants? 1 post - 1 participant Read full topic

Hi everyone, I’m trying to determine the relationship between the thickness of a Cu (111) nanofilm and the lattice parameter. My minimization keeps stopping due to “linesearch alpha is zero.” This only happens when I use non-integer values for zmin and zmax. I use non-integer values in order to create slabs of a specific number of layers. Any advice on how to get my slabs to minim…

Hi, I have run some simulations of mixtures of water and DMSO between two gold electrodes using fix electrode electrode/conp command (using the finite field algorithm). For example: fix conp bot electrode/conp -0.6 1.805132 couple top 0.6 symm on ffield yes etypes on I wonder if it possible to extract potential (or electric field) profiles from the trajectories obtained. I have s…

Dear All, I am trying to use meam potential ( Interatomic Potentials Repository) to describe the interaction between Al and Cu atoms and I write as follows. pair_style hybrid tersoff meam/c eam/fs lj/cut 10 pair_coeff * * tersoff ./AlN.tersoff Al N NULL pair_coeff * * eam/fs ./Cu1.eam.fs NULL NULL Cu pair_coeff * * meam/c ./AlCu.meam Al NULL Cu pair_coeff 2 3 lj/cut 0.0569728…