[Wien] Forces using Tetra

[Laurence Marks]

The forces are fine.
On Jul 28, 2011 4:55 AM, "David Tompsett" <dat36 at cam.ac.uk> wrote:
> Dear All,
>
> I have a question about the forces obtained when using TETRA in metallic
> systems. I read in the 1994 Blochl paper that the Blochl Tetra method is
not
> variational with respect to partial occupancies. Does this mean that the
> total energy from Tetra is not smoothly variational wrt. to partial
> occupancies?
>
> Therefore, can I trust the calculated forces in a metallic system?
>
> Can I use the total energy from Tetra for metals reliably?
>
> Many thanks for any help,
> David Tompsett.
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