in line 637, in Pair::mix_energy, the arithmetic mixing is sqrt(eps1eps2). Shouldn’t it be 0.5(eps1+eps2)?
double Pair::mix_energy(double eps1, double eps2, double sig1, double sig2)
{
double value;
if (mix_flag == GEOMETRIC)
value = sqrt(eps1eps2);
else if (mix_flag == ARITHMETIC)
value = sqrt(eps1eps2);
else if (mix_flag == SIXTHPOWER)
value = 2.0 * sqrt(eps1*eps2) *
pow(sig1,3.0) * pow(sig2,3.0) / (pow(sig1,6.0) + pow(sig2,6.0));
return value;
}
sorry, I don’t know how to properly submit this
ps: what is mix_energy exactly?
