[lammps-users] About AlN Tersoff parameter

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
simple geometries?

Steve

2010/11/8 XiaoJing <[email protected]…1243…>

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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.

Xiaojing

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Do a “run 0” and check the energy and forces,
e.g. from the thermo output and a dump file.

Steve

2010/11/9 XiaoJing <[email protected]…1243…>

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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.

Steve

2010/11/12 XiaoJing <[email protected]…1243…>

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