It's energy per unit cell as defined in case.struct - and yes, ideal
crystal is infinite in size.
Karel Vyborny
On Thu, 29 Feb 2024, Douglas Barlow via Wien wrote:
Could anyone clarify. When WIEN2K gives the "total energy" what does this
refer to?
Energy per mole? Energy per supercell? Energy per unit cell? Energy per
particle?
If the system is periodic, then isn't the system infinite in size?
Doug Barlow
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