diff --git a/exachem/scf/scf_guess.cpp b/exachem/scf/scf_guess.cpp index f622568..1a8c820 100644 --- a/exachem/scf/scf_guess.cpp +++ b/exachem/scf/scf_guess.cpp @@ -879,7 +879,7 @@ void exachem::scf::SCFGuess::scf_diagonalize(Scheduler& sch, ChemEnv& chem_env, if(!scf_vars.lshift_reset) { sch.ec().pg().broadcast(&hl_gap, 0); - if(hl_gap < 1e-2) { + if(hl_gap < 1e-2 && !(chem_env.ioptions.scf_options.lshift > 0)) { scf_vars.lshift_reset = true; scf_vars.lshift = 0.5; if(rank == 0) cout << "Resetting lshift to " << scf_vars.lshift << endl;