diff --git a/examples/pyridineDensOverlap/example_pyridine_density_overlap.py b/examples/pyridineDensOverlap/example_pyridine_density_overlap.py index 843bf56..463fcd5 100644 --- a/examples/pyridineDensOverlap/example_pyridine_density_overlap.py +++ b/examples/pyridineDensOverlap/example_pyridine_density_overlap.py @@ -31,7 +31,7 @@ def example_pyridine_density_overlap(): zip_ref.extractall("tip") generate_conv_rho(["-s", "LOCPOT.xsf", "-t", "tip/density_CO.xsf", "-B", "1.0", "--energy"]) - generate_elff(["-i", "LOCPOT.xsf", "--tip_dens", "tip/density_CO.xsf", "--Rcore", "0.7", "--energy", "--doDensity"]) + generate_elff(["--input", "LOCPOT.xsf", "--tip_dens", "tip/density_CO.xsf", "--Rcore", "0.7", "--energy", "--doDensity"]) generate_dftd3(["--input", "LOCPOT.xsf", "--df_name", "PBE"]) relaxed_scan(