From 49f241a041a98052c9e6c5b8342537fef68a2e5f Mon Sep 17 00:00:00 2001 From: Andrew Rosen Date: Mon, 5 Jun 2023 00:00:57 -0700 Subject: [PATCH] EFERMI fix --- src/atomate2/vasp/sets/base.py | 7 +++---- 1 file changed, 3 insertions(+), 4 deletions(-) diff --git a/src/atomate2/vasp/sets/base.py b/src/atomate2/vasp/sets/base.py index 1adb23a92d..2af90ce9b9 100644 --- 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):