diff --git a/src/REAXFF/fix_qeq_reaxff.cpp b/src/REAXFF/fix_qeq_reaxff.cpp index adaf5be031..37e90f582e 100644 --- a/src/REAXFF/fix_qeq_reaxff.cpp +++ b/src/REAXFF/fix_qeq_reaxff.cpp @@ -1158,7 +1158,7 @@ void FixQEqReaxFF::get_chi_field() for (int i = 0; i < nlocal; i++) { if (mask[i] & efgroupbit) { if (region && !region->match(x[i][0],x[i][1],x[i][2])) continue; - chi_field[i] = -efield->efield[i][3]; + chi_field[i] = efield->efield[i][3]; } } }