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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