aiidateam / aiida-quantumespresso

The official AiiDA plugin for Quantum ESPRESSO
https://aiida-quantumespresso.readthedocs.io
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PdosWorkChain except when tot_magnetization is used #988

Closed AndresOrtegaGuerrero closed 9 months ago

AndresOrtegaGuerrero commented 10 months ago

The PdosWorkChain except when dealing with a calculation were tot_magnetization is considered. The issue is from this line self.ctx.nscf_fermi = workchain.outputs.output_parameters.dict.fermi_energy

When using tot_magnetization there are two energies fermi_energy_up and fermi_energy_down instead of fermi_energy.

This affects the rest of the logic of the workchain that only considers fermi_energy