[Pw_forum] Coordinate Shifting

[Yusuf Zuntu]

Dear Stefano, 
I do not understand what you mean by translationally equivalent position. As you suggested, I always visualize the system by reducing the representation to 2d but yet the positions (adatom) remains different. Thank you for your reply




________________________________
 From: Stefano de Gironcoli <degironc at sissa.it>
To: pw_forum at pwscf.org 
Sent: Monday, October 1, 2012 11:42 PM
Subject: Re: [Pw_forum] Coordinate Shifting
 

I doubt Xcrysden move an atom... possibly the atom is visualised in a translationally  equivalent position.
there are a couple of buttons on the bottom selecting whether the
      cell is displayed as provided or wrapping the coordinates in the
      unit cell.. another option is to reduce the representation to 2d 
      and see if this fix the problem

stefano 

On 10/01/2012 09:44 AM, Yusuf Zuntu wrote:

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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