diff --git a/src/ML-PACE/pair_pace.cpp b/src/ML-PACE/pair_pace.cpp index e3131a8193..56e3d6005d 100644 --- a/src/ML-PACE/pair_pace.cpp +++ b/src/ML-PACE/pair_pace.cpp @@ -203,9 +203,9 @@ void PairPACE::compute(int eflag, int vflag) dely = x[j][1] - ytmp; delz = x[j][2] - ztmp; - fij[0] = scale[itype][jtype] * aceimpl->ace->neighbours_forces(jj, 0); - fij[1] = scale[itype][jtype] * aceimpl->ace->neighbours_forces(jj, 1); - fij[2] = scale[itype][jtype] * aceimpl->ace->neighbours_forces(jj, 2); + fij[0] = scale[itype][itype] * aceimpl->ace->neighbours_forces(jj, 0); + fij[1] = scale[itype][itype] * aceimpl->ace->neighbours_forces(jj, 1); + fij[2] = scale[itype][itype] * aceimpl->ace->neighbours_forces(jj, 2); f[i][0] += fij[0]; f[i][1] += fij[1]; @@ -223,7 +223,7 @@ void PairPACE::compute(int eflag, int vflag) // tally energy contribution if (eflag) { // evdwl = energy of atom I - evdwl = scale[1][1] * aceimpl->ace->e_atom; + evdwl = scale[itype][itype]*aceimpl->ace->e_atom; ev_tally_full(i, 2.0 * evdwl, 0.0, 0.0, 0.0, 0.0, 0.0); } }