Ferromagnetic metals

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Ahmad Nabi

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Sep 30, 2025, 10:30:17 AM (2 days ago) Sep 30
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Dear BGW developers, 

I am attempting to study ferromagnetic iron, but I am encountering a couple of issues. Following the examples on GitHub for metallic systems, I tried to set up the GW calculation for ferromagnetic Iron. However, I am not sure what to set my highest occupied state to in the pw2bgw code, as we have different occupations and fractional occupations in the spin-up and down channels. This leads to errors in the epsilon code, where the code complains about bands with zero occupations below the set highest occupied state. 

Is there a way to resolve this issue? Am I doing something wrong in the pw2bgw portion? Any guidance would be greatly appreciated. I know we can set a Fermi level in the epsilon code, but even setting it to the QE value, I still get errors. 

Once again, any help would be greatly appreciated.

Regards, 
Ahmad Nabi 
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