Hello all,
I’m trying to implement Tersoff potential files for Ga-In-As heterostructures using data taken from this paper Atomic-scale modeling of self-positioning nanostructures (Computer Modeling in Engineering and Sciences, vol.26, no.2, pp.91-106, 2008).
I started with the Ga-As pair, for which there already is a reference Tersoff file in the Atomic Potentials Repository. The file I generated using the formulas in the paper and the LAMMPS documentation does not converge for an equilibrium configuration (Zincblende crystal with the right constant), as the reference one does.
This is the content of the potential file, I’ve checked multiple times for the formulas. Am I doing something wrong?
|Ga|Ga|Ga|1|1|0|0.07629773|19.796474|7.1459174|3.4729041|0.23586237|1.490824|136.123032|3.5|0.1|2.50842747|993.888094|
|As|As|As|1|1|0|0.60879133|0.75102662|0.15292354|0.60879133|0.00748809|1.7287263|546.4316579|3.5|0.1|2.384132239|1571.86084|
|As|As|Ga|1|1|0|0.60879133|0.75102662|0.15292354|0.60879133|0.00748809|1.7287263|546.4316579|3.5|0.1|2.384132239|1571.86084|
|As|Ga|As|1|1|0|6.31741|0.790396|−0.518489|6.31741|0.357192|1.72301158|314.45966|3.5|0.1|2.82809263|2543.2972|
|As|Ga|Ga|1|1|0|6.31741|0.790396|−0.518489|6.31741|0.357192|1.72301158|314.45966|3.5|0.1|2.82809263|2543.2972|
|Ga|As|As|1|1|0|6.31741|0.790396|−0.518489|6.31741|0.357192|1.72301158|314.45966|3.5|0.1|2.82809263|2543.2972|
|Ga|As|Ga|1|1|0|6.31741|0.790396|−0.518489|6.31741|0.357192|1.72301158|314.45966|3.5|0.1|2.82809263|2543.2972|
|Ga|Ga|As|1|1|0|0.07629773|19.796474|7.1459174|3.4729041|0.23586237|1.490824|136.123032|3.5|0.1|2.50842747|993.888094|