[CP2K:7469] help

S Ling lingsa... at gmail.com
Tue Mar 1 10:42:30 UTC 2016


The coordinates in the *-pos-1.xyz file are absolute Cartesian coordinates,
i.e. they are independent of the cell shape and size.


On 1 March 2016 at 10:36, celio angel <adil.e... at gmail.com> wrote:

> Dear all user cp2k,I have a question concerning the file .xyz generate by
> cp2k in cell opt.  is this coordinated are given in the base orthonormé or
> having the same format that the cell.For example I have a system hexagonal
> having a=b and C alpha=béta=90 and gamma=120 is  the cordonnate in file
> .xyz file its are in the base hexagonal or the Cartesian base.and thank you
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