[Pw_forum] Coordinate Shifting

Yusuf Zuntu yzunt at yahoo.com
Mon Oct 1 09:44:05 CEST 2012

Dear All,
Can some help explain (or sugest the possible solution) why Xcrysden shift (move) coordinates of an atom or molecules adsorbed on graphene surface. Thank you

 From: Caloma Trumica <spmmal at gmail.com>
To: PWSCF Forum <pw_forum at pwscf.org> 
Sent: Monday, October 1, 2012 10:56 AM
Subject: [Pw_forum] A question about symmetry

Dear all,

I have a general question about the symmetry in the Quantum espresso program.

For quantities such as the Hellmann-Feynman forces and the stress tensor, why do we need to divide they by the total number of symmetry operations.

Dose it mean that any quantity reported in an electronic structure code is an average value?

Thank you.

Andy Lau

Hong Kong

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