...EJB

ebylaska · Nov 18, 2024 · f0939d1 · f0939d1
1 parent 12dad86
commit f0939d1
Showing 1 changed file with 33 additions and 0 deletions.
diff --git a/QA/H2/h2.nw b/QA/H2/h2.nw
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+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