EFERMI fix

materialsproject · Jun 5, 2023 · 49f241a · 49f241a
1 parent 9e075b0
commit 49f241a
Showing 1 changed file with 3 additions and 4 deletions.
diff --git a/src/atomate2/vasp/sets/base.py b/src/atomate2/vasp/sets/base.py
@@ -947,11 +947,10 @@ def _set_lmaxtau(incar, incar_settings, structure):
 
 def _set_efermi(incar, incar_settings, vasp_min_version):
     """Set EFERMI = MIDGAP if VASP >= 6.4."""
-    efermi_setting = incar_settings.get("EFERMI")  # can be float or str (in VASP 6.4.0+)
-    if isinstance(efermi_setting, str) and vasp_min_version < 6.4:
-        del incar["EFERMI"]
-    elif not isinstance(efermi_setting, float) and vasp_min_version >= 6.4:
+    if "EFERMI" not in incar_settings and vasp_min_version>=6.4:
         incar["EFERMI"] = "MIDGAP"
+    elif isinstance(efermi_setting, str) and vasp_min_version < 6.4:
+        del incar["EFERMI"]
 
 
 def _apply_incar_updates(incar, updates, skip=None):