On Feb 9, 2012, at 21:25 , Shela Aboud wrote: > some of my q-points (G-M in graphene) have only a "-1" for each > of the real x,y,z-components of one atom and zero everywhere > else as written under "modes" in the electron-phonon output file.
written where exactly? from your description and the mentioned e-mail, these look like the irreps, i.e. the displacement patterns used to perform the calculation. Phonon displacements are calculated at the end and look like phonons. 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
