From 440ef7c26f2008147aa7f5ed8e1092d43759cc5e Mon Sep 17 00:00:00 2001 From: Aliaksandr Yakutovich Date: Tue, 10 Dec 2024 13:14:12 +0100 Subject: [PATCH] Return back the --energy parameters. --- .../pyridineDensOverlap/example_pyridine_density_overlap.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/examples/pyridineDensOverlap/example_pyridine_density_overlap.py b/examples/pyridineDensOverlap/example_pyridine_density_overlap.py index c0d8588..da745b0 100644 --- a/examples/pyridineDensOverlap/example_pyridine_density_overlap.py +++ b/examples/pyridineDensOverlap/example_pyridine_density_overlap.py @@ -32,7 +32,7 @@ def example_pyridine_density_overlap(): generate_conv_rho("-s CHGCAR.xsf -t tip/density_CO.xsf -B 1.0 -E".split()) generate_elff("-i LOCPOT.xsf --tip_dens tip/density_CO.xsf --Rcore 0.7 -E --doDensity".split()) - generate_dftd3("-i LOCPOT.xsf --df_name PBE".split()) + generate_dftd3("-i LOCPOT.xsf --df_name PBE --energy".split()) relaxed_scan("-k 0.25 -q 1.0 --noLJ --Apauli 18.0 --bDebugFFtot".split()) # Note the --noLJ for loading separate Pauli and vdW instead of LJ force field plot_results("-k 0.25 -q 1.0 -a 2.0 --df".split())