[Pw_forum] the symmetry problem in calculating phonon frequency of wurtzite AlN

[Paolo Giannozzi]

On Wed, Apr 13, 2016 at 11:04 AM, Ari P Seitsonen <Ari.P.Seitsonen at iki.fi>
wrote:

>
> I am not sure whether the phonon code could handle the translations


it does, but they have to be present. In this specific case, fractional
translations are discarded  because they do not fit into the FFT grid
(fractional translation b_3/2 requires that nr3 is even, but the value
automatically chosen by the code is odd)

Paolo
-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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