[xcrysden] help me to re-orient the crystal lattice

[Tone Kokalj]

Dear Venkatesh,

I am not sure I understand what you would like to do and moreover your
attached XSF file is a molecular/cluster file without any unit-cell
vectors info.

The easiest way to rotate crystal structure is to convert the Cartesian
coordinates to crystal coordinates. Then you only need to rotate the
unit-cell vectors the way you find fit. If needed then you convert the
crystal coordinates back to Cartesian coordinates.

Best regards, Tone
-- 
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax: +386-1-251-9385)


On Thu, 2017-08-24 at 00:04 +0800, venkatesh chandragiri wrote:
> 
> Dear xcrysden users,
> 
> I want to make a structure file such that my global c-axis/z-axis was
> parallel to the local octahedral axis (Here, local z-axis is along
> two oxygen atoms with longer distance of each octahedra). Kindly, let
> me know the procedure to play the oreintation of global axis of the
> crystal or changing the orientation of the entire unit cell such that
> my new unit cell has all octahedra with new orientation with respect
> to the global axis (local z-axis parallel to the global z-axis). 
> 
> I am attaching here xsf file for your reference. 
> 
> 
> thanks
> 
> with best regards,
> 
> venkatesh
> 
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