Hello,
I am a getting use to using LAMMPS and as a way to learn it I am trying to simulate something with very well known information. This being calculating the binding energy and distance for diamond. I am having some issues currently. My energy gives me zero and I am having an issue with being able to compute any bond distance and display it. Any help would be much appreciated.
The Code:
Initialize simulation
units metal
dimension 3
boundary p p p
atom_style full
Create the atoms
lattice diamond 3.567 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
region box block 0 1 0 1 0 1 units lattice
create_box 1 box
create_atoms 1 box
mass 1 12.0107
bond_style morse
Define the potential
pair_style tersoff
pair_coeff * * SiC.tersoff C
neighbor 0.1 bin
neigh_modify delay 10 check yes
Define Computations
compute bleng all bond/local dist
compute eng all bond/local engpot
Minimize energy
reset_timestep 0
thermo 10
thermo_style custom step ebond
min_style cg
minimize 1e-25 1e-25 5000 10000
Define Variables
variable bondeng equal “ebond”
variable bondleng equal “bleng”
Print values
print “Bond length (Angstroms) = ${bondleng};”
print “Bond Energy (eV) = ${bondeng};”
print “This ran!”
Thank you,
Philip Chrostoski
PhD Candidate
Department of Physics and Astronomy
Center for Nanoscience
University of Missouri - St. Louis