explicitly define ispin for oc20 bulks (#840)

* explicitly define ispin * explicit ispin adslabs
FAIR-Chem · Sep 10, 2024 · 100e9aa · 100e9aa
1 parent 98c61b8
commit 100e9aa
Showing 1 changed file with 2 additions and 0 deletions.
diff --git a/src/fairchem/data/oc/utils/vasp_flags.py b/src/fairchem/data/oc/utils/vasp_flags.py
@@ -6,6 +6,7 @@
     "ibrion": 2,
     "nsw": 2000,
     "isif": 0,
+    "ispin": 1,
     "isym": 0,
     "lreal": "Auto",
     "ediffg": -0.03,
@@ -24,6 +25,7 @@
     "ibrion": 1,
     "nsw": 100,
     "isif": 7,
+    "ispin": 1,
     "isym": 0,
     "ediffg": 1e-08,
     "encut": 500.0,