From 2adf0335291b452d41ee9282ef13ed21f47cebc8 Mon Sep 17 00:00:00 2001
From: AndresOrtegaGuerrero
 <34098967+AndresOrtegaGuerrero@users.noreply.github.com>
Date: Thu, 19 Oct 2023 11:08:20 +0200
Subject: [PATCH] `PwBaseWorkChain`: Pop `starting_magnetization if
 `tot_magnetization` is defined (#972)

As stated in the documentation of Quantum ESPRESSO:
https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm299
---
 src/aiida_quantumespresso/workflows/pw/base.py | 4 ++++
 1 file changed, 4 insertions(+)

diff --git a/src/aiida_quantumespresso/workflows/pw/base.py b/src/aiida_quantumespresso/workflows/pw/base.py
index 4c31dc292..cfea4d4a9 100644
--- a/src/aiida_quantumespresso/workflows/pw/base.py
+++ b/src/aiida_quantumespresso/workflows/pw/base.py
@@ -198,6 +198,10 @@ def get_builder_from_protocol(
             parameter_overrides = overrides.get('pw', {}).get('parameters', {})
             parameters = recursive_merge(parameters, parameter_overrides)
 
+            # if tot_magnetization in overrides , remove starting_magnetization from parameters
+            if parameters.get('SYSTEM', {}).get('tot_magnetization') is not None:
+                parameters.setdefault('SYSTEM', {}).pop('starting_magnetization', None)
+
             pseudos_overrides = overrides.get('pw', {}).get('pseudos', {})
             pseudos = recursive_merge(pseudos, pseudos_overrides)