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