Merge pull request #1542 from pyiron/bands

Emit error when trying to set negative number of empty bands in DFT
pyiron · Sep 6, 2024 · 8fa6b31 · 8fa6b31
2 parents 0fe01f9 + dd98e78
commit 8fa6b31
Show file tree

Hide file tree

Showing 2 changed files with 7 additions and 1 deletion.
diff --git a/pyiron_atomistics/sphinx/base.py b/pyiron_atomistics/sphinx/base.py
@@ -1078,7 +1078,9 @@ def set_empty_states(self, n_empty_states=None):
             self.input["EmptyStates"] = "auto"
         else:
             if n_empty_states < 0:
-                raise ValueError("Number of empty states must be greater than 0")
+                raise ValueError(
+                    f"Number of empty states must be a positive integer or zero, not {n_empty_states}!"
+                )
             self.input["EmptyStates"] = n_empty_states
         self.input.sphinx.PAWHamiltonian.nEmptyStates = self.input["EmptyStates"]
 

diff --git a/pyiron_atomistics/vasp/base.py b/pyiron_atomistics/vasp/base.py
@@ -1334,6 +1334,10 @@ def set_empty_states(self, n_empty_states=None):
         """
         n_elect = self.get_nelect()
         if n_empty_states is not None:
+            if n_empty_states < 0:
+                raise ValueError(
+                    f"Number of empty states must be a positive integer or zero, not {n_empty_states}!"
+                )
             self.input.incar["NBANDS"] = int(round(n_elect / 2)) + int(n_empty_states)
 
     def get_nelect(self):