From 14356eb3748331af06b24aecb98a2d0b8da1115f Mon Sep 17 00:00:00 2001 From: Fabian Belleflamme Date: Fri, 29 Oct 2021 14:50:35 +0200 Subject: [PATCH] LS: add exit message when convergence is reached --- src/dm_ls_scf.F | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/dm_ls_scf.F b/src/dm_ls_scf.F index 0e039fd2b5..5e35364fe9 100644 --- a/src/dm_ls_scf.F +++ b/src/dm_ls_scf.F @@ -713,14 +713,14 @@ CONTAINS transm_scf_converged = scf_converged ELSE IF (scf_converged) THEN - WRITE (unit_nr, '(/,T2,A,I5,A/)') "SCF run converged in ", iscf, " steps." + IF (unit_nr > 0) WRITE (unit_nr, '(/,T2,A,I5,A/)') "SCF run converged in ", iscf, " steps." EXIT END IF END IF ELSE ! exit criterion on the energy only for the time being IF (check_convergence .AND. ABS(energy_diff) < ls_scf_env%eps_scf*ls_scf_env%nelectron_total) THEN - WRITE (unit_nr, '(/,T2,A,I5,A/)') "SCF run converged in ", iscf, " steps." + IF (unit_nr > 0) WRITE (unit_nr, '(/,T2,A,I5,A/)') "SCF run converged in ", iscf, " steps." ! Skip Harris functional calculation if ground-state is NOT converged IF (qs_env%energy_correction) THEN CALL get_qs_env(qs_env, ec_env=ec_env)