[Pw_forum] improper symmetry analysis

Paolo Giannozzi 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. 

it doesn't

> 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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