Dear Lorenzo, When I asked this question I thought about restarting the calculation from the one with forced occupations = 'from_input' letting the system choose its desired spin multiplicity with occupations = 'smearing'. Will play around with this.
Thank you a lot for the help! -- Best wishes, Alex (she/her/hers), phd candidate in chemical sciences 'I.. a universe of atoms, an atom in the universe' (Richard P. Feynman) https://cpms.kaust.edu.sa/ -- This message and its contents, including attachments are intended solely for the original recipient. If you are not the intended recipient or have received this message in error, please notify me immediately and delete this message from your computer system. Any unauthorized use or distribution is prohibited. Please consider the environment before printing this email.
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