From 115f6a8e4460f91d3e2016c3fdbcdda9e8e456ed Mon Sep 17 00:00:00 2001 From: AndresOrtegaGuerrero Date: Wed, 20 Nov 2024 09:09:32 +0000 Subject: [PATCH] remove statement of using scf bands --- src/aiida_quantumespresso/workflows/pdos.py | 4 ---- 1 file changed, 4 deletions(-) diff --git a/src/aiida_quantumespresso/workflows/pdos.py b/src/aiida_quantumespresso/workflows/pdos.py index a60e00a8..c662bfe6 100644 --- a/src/aiida_quantumespresso/workflows/pdos.py +++ b/src/aiida_quantumespresso/workflows/pdos.py @@ -440,10 +440,6 @@ def run_nscf(self): nbnd = max(int(0.5 * nelectron * factor), int(0.5 * nelectron) + 4, nbands) inputs.pw.parameters['SYSTEM']['nbnd'] = nbnd - else: - inputs.pw.parameters['SYSTEM']['nbnd'] = ( - self.ctx.workchain_scf.outputs.output_parameters.base.attributes.get('number_of_bands') - ) inputs.pw.structure = self.inputs.structure inputs.metadata.call_link_label = 'nscf'