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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