Dear users, I tested bulk Pb using the same fully relativistic pseudopotential (from pseudo dojo), running one calculation with SOC (noncolin and lspinorb = .true.)and one without (noncolin and lspinorb = .false.). When I compare the total energies, the w/o SOC case comes out more stable (lower in energy). I'm wondering whether this is a computational error on my part or whether the two results simply cannot be compared.
Best regards, GiMyung Park Yonsei University
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