use DZVP basis set for Fe

nanotech-empa · Sep 11, 2024 · d61f3d3 · d61f3d3
1 parent a5a388f
commit d61f3d3
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/aiida_nanotech_empa/workflows/cp2k/data/atomic_kinds.yml b/aiida_nanotech_empa/workflows/cp2k/data/atomic_kinds.yml
@@ -75,7 +75,7 @@ basis_set:
   V: DZVP-MOLOPT-SR-GTH-q13
   Cr: DZVP-MOLOPT-SR-GTH-q14
   Mn: DZVP-MOLOPT-SR-GTH-q15
-  Fe: TZV2P-MOLOPT-SR-GTH-q16
+  Fe: DZVP-MOLOPT-SR-GTH-q16
   Co: DZVP-MOLOPT-SR-GTH-q17
   Ni: DZVP-MOLOPT-SR-GTH-q18
   Cu: DZVP-MOLOPT-SR-GTH-q11