Hi Paolo, I printed the other s(:,:,isym) and got the following for some of them:
for s(3) 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 -1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 -1.00000000000000 instead of cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) for s(4) 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 -1.00000000000000 instead of cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) for s(5) 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 -1.00000000000000 instead of cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) The following two lines are included at the top of the routine: USE symm_base, ONLY : s, sr,nsym,t_rev, time_reversal, set_sym_bl, nrot USE cell_base, ONLY : alat, at, omega,bg Interestingly, I get the correct symmetries if in the same EPW routine, I do the following (from the symm_base.f90): DO isym = 1,nsym sa (:,:) = dble ( s(:,:,isym) ) sb = matmul ( bg, sa ) sr (:,:, isym) = matmul ( at, transpose (sb) ) write(*,*) sr(:,:,isym) ENDDO Somehow, sr needs to be recalculated and it is not enough to include USE symm_base and cell_base at the top of the routine. Best, Vahid On Sep 19, 2016, at 8:37 AM, Vahid Askarpour <vh261...@dal.ca<mailto:vh261...@dal.ca>> wrote: 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 <p.gianno...@gmail.com<mailto:p.gianno...@gmail.com>> 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 <vh261...@dal.ca<mailto:vh261...@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 _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org<mailto:Pw_forum@pwscf.org> 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 Pw_forum@pwscf.org<mailto:Pw_forum@pwscf.org> http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org<mailto:Pw_forum@pwscf.org> http://pwscf.org/mailman/listinfo/pw_forum
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