diff --git a/NEB/src/compute_scf.f90 b/NEB/src/compute_scf.f90 index 76e2aadf9..fe804a84e 100644 --- a/NEB/src/compute_scf.f90 +++ b/NEB/src/compute_scf.f90 @@ -386,7 +386,15 @@ SUBROUTINE compute_scf( fii, lii, stat ) ! ! ... energy is converted from rydberg to hartree ! - pes(image) = etot / e2 + IF ( lfcp ) THEN + ! + pes(image) = etot / e2 + fcp_mu * tot_charge + ! + ELSE + ! + pes(image) = etot / e2 + ! + END IF ! ! ... add potentio-stat contribution IF ( lfcp ) pes(image) = pes(image) + ef / e2 * tot_charge