On Thu, Jan 10, 2019 at 4:30 PM Offermans Willem <willem.offerm...@vito.be>
wrote:
2 Sym. Ops., with inversion, found ( 1 have fractional translation)
> [...] What does it mean?
>
it means that the symmetry operation consists in a rotation (or a rotation
+ spatial inversion) plus a translation (not a lattice one)
At some point in the sequence of calculations, the output contained the
> following message about symmetry:
>
> No symmetry found
>
> I was surprised about the lost of symmetry. Is it related to the
> fractional translation?
>
no, unless this happens in the last scf step, in which the FFT grid may
change, in which case this is what may happen:
(note: 1 additional sym.ops. were found but ignored
their fractional translations are incommensurate with FFT grid)
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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