diff --git a/src/ScfTol.h b/src/ScfTol.h index 520e7c2..3e715de 100644 --- a/src/ScfTol.h +++ b/src/ScfTol.h @@ -43,7 +43,7 @@ class ScfTol : public Var } double v = atof(argv[1]); - if ( v <= 0.0 ) + if ( v < 0.0 ) { if ( ui->onpe0() ) cout << " scf_tol must be non-negative" << endl;