diff --git a/src/REAXFF/fix_qeq_rel_reaxff.cpp b/src/REAXFF/fix_qeq_rel_reaxff.cpp index 2cad5e0924..767d2354ff 100644 --- a/src/REAXFF/fix_qeq_rel_reaxff.cpp +++ b/src/REAXFF/fix_qeq_rel_reaxff.cpp @@ -101,7 +101,10 @@ void FixQEqRelReaxFF::calc_chi_eff() sum_d += overlap; } } - chi_eff[i] = chia + scale * (phia - sum_n / sum_d); + if (sum_d != 0.0) + chi_eff[i] = chia + scale * (phia - sum_n / sum_d); + else + chi_eff[i] = chia; } } else { for (i = 0; i < nn; i++) { chi_eff[i] = chi[type[i]]; }