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 _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum