Re: [Pw_forum] Mismatch in symmetry operations for diamond

2016-09-18 Thread Paolo Giannozzi
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 wrote: > Dear QE Users, > > When doing relaxation on diamond, one of the symm

[Pw_forum] Mismatch in symmetry operations for diamond

2016-09-18 Thread Vahid Askarpour
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 )