[lammps-users] MgO Structure

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1

Hello

I have the list of atom coordinates for a MgO crystal. I’d like to know how do I input that in my input file. also how do I define the buckingham potential for Mg-Mg, Mg-O and O-O interactions?

This is what i have so far:

Units Metal
boundary ppp
atom_style Charge
read_file in.mgO (in.mgo is the file that contains all the Mg and O coordinates)

lattice Custom 4.212 a1 0.0 0.0 0.0 a2 0.5 0.0 0.5 a3 0.5 0.5 0.0 basis 0.0 0.0 0.0 basis 0.5 0.5 0.5
region box block 04 04 04
pair_style buck/coul/cut 10.0 8.0
pair coefficient ???

Thank you
Sara

2

You can create a data file with the coords of all your atoms,
then use read_data to read it in.

Or you can use the lattice and create_atom commands to
specify the coords within one unit cell, and tile the simulation
box with unit cells.

The Buck params are specified in the pair_coeff command associated
with pair_style buck.

Steve