Perhaps Aidan wants to comment. But I would start
with a simpler test than maintaining an equilibrium
structure during a run. Can you reproduce energy
and forces from the paper for a few snapshots of
2010/11/8 XiaoJing <[email protected]…1243…>
I agree with Steve. Before doing a simulation, calculate simple properties
such as defect energies, elastic constants, and compare with the paper.
Also, using the authors' descriptions, carefully calculate all parameter
values for cross-interactions. Finally, read the LAMMPS documentation to
make sure you understand how LAMMPS defines the input parameters.
Thank you for your comments,
However the structure is totally disordered after the 1st snapshot. I can
not reproduce the energy from the paper.
And I do not understand why first calculate the energy, if the structure can
not be maintained, the energy will not be produced
I will appreciate it for your time and suggestions.
Do a “run 0” and check the energy and forces,
e.g. from the thermo output and a dump file.
2010/11/9 XiaoJing <[email protected]…1243…>
The tersoff doc page has great details about the format of the potential
file, and there are several examples. There’s not really more I can do for you.
2010/11/12 XiaoJing <[email protected]…1243…>