[Pw_forum] improper symmetry analysis
giannozz at democritos.it
Wed Apr 22 09:39:29 CEST 2009
Kun Yin wrote:
> "they contain a fractional translation that is incompatible with the FFT grid"
you can force the FFT grid to values that are compatible with fractional
translations, if you really need to
> I think this missing of symmetries will not affect calculation of groud
> state energy.
> But if I use this scf calculation results to do phonon
> calculations, can I get correct phonon band assignment?
you get a phonon band assignment that is be correct for
the symmetry the code has found
Paolo Giannozzi, Democritos and University of Udine, Italy
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