Merge pull request #6 from pyiron/nbands

Nbands convergence check (vasp)

Author: sudarsan-surendralal

pyiron_atomistics/dft/job/generic.py

@@ -337,6 +337,16 @@ def calc_md(
             time_step=time_step,
         )
 
+    def nbands_convergence_check(self):
+        """
+        Function to check if there are a sufficient number of empty bands in the calculation to ensure electronic convergence.
+
+        Returns:
+
+            bool : True if the highest band is unoccupied, False if the highest band is occupied
+        """
+        return np.all(np.isclose(self["output/electronic_structure/occ_matrix"][:,:,-1], 0)) #shape is n_spin x n_kpoints x n_bands
+    
     # Backward compatibility
     def get_encut(self):
         return self.encut

pyiron_atomistics/sphinx/base.py

@@ -1379,8 +1379,16 @@ def collect_output(self, force_update=False):
 
     def convergence_check(self):
         """
-        Checks if job has converged according to given cutoffs.
+        Checks for electronic and ionic convergence according to the user specified tolerance
+
+        Returns:
+
+            bool: True if converged
+
         """
+        # Checks if sufficient empty states are present
+        if not self.nbands_convergence_check():
+            return False
         if (
             self._generic_input["calc_mode"] == "minimize"
             and self._output_parser._parse_dict["scf_convergence"][-1]

pyiron_atomistics/vasp/base.py

@@ -404,6 +404,17 @@ def collect_output(self):
             )
 
     def convergence_check(self):
+        """
+        Checks for electronic and ionic convergence according to the user specified tolerance
+
+        Returns:
+
+            bool: True if converged
+
+        """
+        # Checks if sufficient empty states are present
+        if not self.nbands_convergence_check():
+            return False
         if "IBRION" in self["input/incar/data_dict"]["Parameter"]:
             ind = self["input/incar/data_dict"]["Parameter"].index("IBRION")
             ibrion = int(self["input/incar/data_dict"]["Value"][ind])

tests/sphinx/test_base.py

@@ -542,6 +542,7 @@ def test_collect_2_5(self):
 
     def test_check_band_occupancy(self):
         self.assertTrue(self.sphinx_2_5.output.check_band_occupancy())
+        self.assertTrue(self.sphinx_2_5.nbands_convergence_check())
 
     def test_collect_2_3(self):
         file_location = os.path.join(