[QE-users] [total energy]

[박기명]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20260610/9501824c/attachment.html>