[CP2K:2250] Bug in the cell-optimization

Teodoro Laino teodor... at gmail.com
Mon Sep 7 11:50:02 CEST 2009


Dear Xujroman,

what do you call "atomar basis". When the cell is rotated and aligned 
along the X,Y and Z axis the atomic coordinates are too...
I don't see any evidence for the bug you're claiming to have found.

Of course fee free to attach an input file that reproduces this error.
Regards,
Teo

xujroman wrote:
> Dear CP2K users,
>
> I am performing a cell optimization using Cell_Opt and Geo_Opt for
> bulk Si.
> However, I recognized a bug during the setup of the unit cell.
>
> If the starting cell vectors are given along arbitrary directions,
> CP2K performes a coodinate transformation so that the first cell
> vector (A) points along the x-axis. However, the atomar basis in the
> unit cell is not transformed. That leads to a completely different
> (wrong) atomic structure taking the periodic boundary conditions into
> account.
>
> The most simple way to avoid this bug, is to use cell vectors in such
> a way that the A vector is parallel to the x-axis.
>
> >
>   




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