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]> 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] > 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
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