[Wien] total energy

[Karel Vyborny]

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
> 
>