[Wien] Forces using Tetra

[David Tompsett]

Hi Laurence,

Is there any explanation or reference as to why they are OK? The Bloch paper
suggests that they won't be.

Cheers,
David.

2011/7/28 Laurence Marks <L-marks at northwestern.edu>

> 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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