[Pw_forum] Follow up on thread: unitary matrix u

Paolo Giannozzi giannozz at democritos.it
Thu Feb 9 23:08:55 CET 2012

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  
the calculation. Phonon displacements are calculated at the end and look
like phonons.

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

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