Add examples/Ge/ecut.yaml

MineralsCloud · Oct 15, 2023 · 4e9a4a2 · 4e9a4a2
1 parent fe0dbb3
commit 4e9a4a2
Showing 1 changed file with 20 additions and 0 deletions.
diff --git a/examples/Ge/ecut.yaml b/examples/Ge/ecut.yaml
@@ -0,0 +1,20 @@
+recipe: ecut
+cli:
+  mpi:
+    np: 16
+template: template.in
+data:
+  raw: energies.json
+with:
+  ecut:
+    numbers:
+      - 50
+      - 60
+      - 70
+      - 80
+      - 90
+      - 100
+      - 110
+      - 120
+    unit: Ry
+threshold: 0.0001 Ry