[Pw_forum] Rydberg to KJ/mole

[Paolo Giannozzi]

On Mar 22, 2012, at 9:25 , Guntram Schmidt wrote:

> Is there any normalisation to be made?

energies are given per unit cell.

> if it would be the whole cell, I would get doubled energy
> values and differences when I calculate a 2x1x1 supercell...

you get doubled energy values.

P.
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Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222