Hi Paolo, I was attempting to extract the symmetries in an EPW routine in order to simplify the calculations. I used a loop ns=1,nrot and inside this loop, I printed sr(:,:,2). Perhaps I should have looped over nsym instead of nrot. I will check to see if this makes a difference.
Thanks, Vahid On Sep 19, 2016, at 2:57 AM, Paolo Giannozzi <[email protected]<mailto:[email protected]>> wrote: 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 <[email protected]<mailto:[email protected]>> 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 _______________________________________________ Pw_forum mailing list [email protected]<mailto:[email protected]> http://pwscf.org/mailman/listinfo/pw_forum -- 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 _______________________________________________ Pw_forum mailing list [email protected]<mailto:[email protected]> http://pwscf.org/mailman/listinfo/pw_forum
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
