[Pw_forum] Mismatch in symmetry operations for diamond

[Paolo Giannozzi]

What is printed on output is exactly sr(:,:,isym), with isym running over
symmetries. Where and how did you print sr(:,:,2)? and what about all other
symmetries?

Paolo

On Mon, Sep 19, 2016 at 12:28 AM, Vahid Askarpour <vh261281 at dal.ca> wrote:

> Dear QE Users,
>
> When doing relaxation on diamond, one of the symmetry operations
> identified by QE-5.4.0 is the following:
>
> isym =  2     180 deg rotation - cart. axis [0,0,1]
>
> cryst.   s( 2) = (     0          1         -1      )
>                        (     1          0         -1      )
>                        (     0          0         -1      )
>
>  cart.    s( 2) = ( -1.0000000  0.0000000  0.0000000 )
>                        (  0.0000000 -1.0000000  0.0000000 )
>                        (  0.0000000  0.0000000  1.0000000 )
>
> However, when I print out sr(:,:,2) for this structure (isym=2), I get :
>
>   1.00000000000000                0.000000000000000E+000
>  0.000000000000000E+000
>   0.000000000000000E+000  -1.00000000000000
> 0.000000000000000E+000
>   0.000000000000000E+000    0.000000000000000E+000   1.00000000000000
>
> Since the sr matrix prints the cartesian rotation matrix, there seems to
> be a mismatch between the sr(1,1) elements. The other elements are
> consistent.
>
> Is this a bug or am I missing another operation embedded in the sr matrix?
>
> Thank you,
>
> Vahid
>
> Vahid Askarpour
> Department of Physics and Atmospheric Science
> Dalhousie University,
> Halifax, NS, Canada
>
>
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-- 
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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