adapting logic

aiidateam · Nov 20, 2024 · 1a3447c · 1a3447c
1 parent 115f6a8
commit 1a3447c
Showing 1 changed file with 9 additions and 9 deletions.
diff --git a/src/aiida_quantumespresso/workflows/pdos.py b/src/aiida_quantumespresso/workflows/pdos.py
@@ -429,23 +429,23 @@ def run_nscf(self):
 
         """
         inputs = AttributeDict(self.exposed_inputs(PwBaseWorkChain, 'nscf'))
+
         if 'scf' in self.inputs:
             inputs.pw.parent_folder = self.ctx.scf_parent_folder
 
-            if 'nbands_factor' in self.inputs:
-                factor = self.inputs.nbands_factor.value
-                parameters = self.ctx.workchain_scf.outputs.output_parameters.get_dict()
-                nbands = int(parameters['number_of_bands'])
-                nelectron = int(parameters['number_of_electrons'])
-                nbnd = max(int(0.5 * nelectron * factor), int(0.5 * nelectron) + 4, nbands)
-                inputs.pw.parameters['SYSTEM']['nbnd'] = nbnd
+        if 'nbands_factor' in self.inputs:
+            inputs.pw.parameters = inputs.pw.parameters.get_dict()
+            factor = self.inputs.nbands_factor.value
+            parameters = self.ctx.workchain_scf.outputs.output_parameters.get_dict()
+            nbands = int(parameters['number_of_bands'])
+            nelectron = int(parameters['number_of_electrons'])
+            nbnd = max(int(0.5 * nelectron * factor), int(0.5 * nelectron) + 4, nbands)
+            inputs.pw.parameters['SYSTEM']['nbnd'] = nbnd
 
         inputs.pw.structure = self.inputs.structure
 
         inputs.metadata.call_link_label = 'nscf'
 
-
-
         inputs = prepare_process_inputs(PwBaseWorkChain, inputs)
 
         if self.ctx.dry_run: