vasp scf nbands

AI-multimodal · Dec 20, 2023 · d17ba7c · d17ba7c
1 parent 81a0dab
commit d17ba7c
Showing 1 changed file with 2 additions and 2 deletions.
diff --git a/lightshow/parameters/vasp.py b/lightshow/parameters/vasp.py
@@ -369,7 +369,7 @@ def check_params(self):
             If "NBANDS" is not in the INCAR ``keys``.
         """
 
-        if "NBANDS" not in self.keys():
+        if "NBANDS" not in self.keys() and "CH_LSPEC" in self.keys():
             raise ValueError("NBANDS not present in INCAR parameters")
         super().check_params()
 
@@ -900,7 +900,7 @@ def write(self, target_directory, **kwargs):
 
         # Set the number of bands if the number of bands is not explicitly
         # provided
-        if incar.get("NBANDS") is None:
+        if incar.get("NBANDS") is None and ch_lspec:
             cb = self._nbands(structure)
             vb = self._vbands(structure)
             nb = cb + vb