👌 Switch to bands calculation for NSCF step

aiidateam · Nov 15, 2023 · 2cf9f23 · 2cf9f23
1 parent e447bfb
commit 2cf9f23
Showing 1 changed file with 1 addition and 4 deletions.
diff --git a/src/aiida_wannier90_workflows/utils/workflows/builder/generator/__init__.py b/src/aiida_wannier90_workflows/utils/workflows/builder/generator/__init__.py
@@ -133,10 +133,7 @@ def get_nscf_builder(  # pylint: disable=too-many-arguments
 
     parameters["SYSTEM"]["nbnd"] = nbnd
 
-    parameters["SYSTEM"]["nosym"] = True
-    parameters["SYSTEM"]["noinv"] = True
-
-    parameters["CONTROL"]["calculation"] = "nscf"
+    parameters["CONTROL"]["calculation"] = "bands"
     parameters["CONTROL"]["restart_mode"] = "from_scratch"
     parameters["ELECTRONS"]["startingpot"] = "file"
     # I switched to the QE default `david` diagonalization, since now