[Pw_forum] Coordinate Shifting

[Stefano de Gironcoli]

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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