[Pw_forum] symmetry opertions

Uri Argaman argamanu at post.bgu.ac.il
Thu Nov 9 11:37:53 CET 2017


Dear QE users and developers
What is the meaning of the f vector in the symmetry operations?
For example (from the PW output):

isym =  6     120 deg rotation - cart. axis [-1,1,1]
cryst.   s( 6) = (     0          0         -1      )    f =(  0.0000000 )
                       (    -1          0          0      )       (
0.5000000 )
                       (     0          1          0      )       (
0.5000000 )

 cart.    s( 6) = (  0.0000000 -1.0000000  0.0000000 )    f =(  0.0000000 )
                        (  0.0000000  0.0000000  1.0000000 )       (
0.5000000 )
                        ( -1.0000000  0.0000000  0.0000000 )       (
0.5000000 )


Thank you very much
Uri Argaman
Ben-Gurion University
Israel
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