[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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