From f0939d19010f067f5cdfeb34561935e00deab701 Mon Sep 17 00:00:00 2001 From: eric bylaska Date: Mon, 18 Nov 2024 11:42:35 -0800 Subject: [PATCH] ...EJB --- QA/H2/h2.nw | 33 +++++++++++++++++++++++++++++++++ 1 file changed, 33 insertions(+) create mode 100644 QA/H2/h2.nw diff --git a/QA/H2/h2.nw b/QA/H2/h2.nw new file mode 100644 index 00000000..036e7f21 --- /dev/null +++ b/QA/H2/h2.nw @@ -0,0 +1,33 @@ +Title "H2 test" + +memory 1900 mb +start h2-pspw +echo + + + +geometry +H 0.0 0.0 0.0 +H 0.0 0.0 1.0 +end + +nwpw + simulation_cell + SC 26.0 + end + 2d-hcurve + + + xc pbe + cutoff 30.0 +end +task pspw energy + + +nwpw + scf thomas-fermi alpha 0.15 beta 0.25 iterations 3 kerker 0.08 + loop 10 4 + cutoff 30.0 +end +#task pspw energy +task pspw optimize