Dear PWSCF users and developers, I was looking into the code where it calculates symmerty operations for the group. Now the symmetry operations are defined as ' 90 deg rotation - cart. axis [0,0,-1]', & ' 90 deg rotation - cart. axis [0,0,1] I did not understand the point of defining rotation about z and -z axis. Is this because of some numerical constraint? Also, there are elements with 'theta' and '-theta' rotation in the same group. I was just wondering the reason behind this. Any help will be appreciated.
Regards, Manoj Srivastava Department of Physics University of Florida Gainesville, FL, USA.