[Pw_forum] effect of symmetry warning on final band symmetry analysis

Paolo Giannozzi giannozz at democritos.it
Sat Apr 4 21:36:57 CEST 2009

On Apr 4, 2009, at 20:13 , Derek Stewart wrote:

> warning: symmetry operation #  2 not allowed.   fractional  
> translation:
>       -0.4999997  0.5000000  0.4999996  in crystal coordinates
> [...]
> I did however want to confirm that it will not have any effect on  
> the band
> symmetry analysis that is performed with bands.x when lsym=.true. (ie
> thinking the system has a lower symmetry than it actually does).

it will: the  code will assume a lower symmetry than the true one  
you are dealing with a supercell, where "fractional" is not really  
if the code recognizes that there is a fractional translation in a  
it should disable their usage, though)

Paolo Giannozzi, Democritos and University of Udine, Italy

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