[Wien] Change of structure symmetry

[Laurence Marks]

I agree with you -- it would be nice if 90 was kept although formally I
believe it is crystallographically wrong. I have never tried to tweak the
code as it is in C which I don't like much. Maybe someone who likes C can
look.....

---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
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Co-Editor, Acta Cryst A


On Oct 11, 2016 21:51, "delamora" <delamora at unam.mx> wrote:

> I want to see how Cu interacts with the TiO2 surface, so I construct with
> 'supercell' an enlarged cell, with
> SG 35 (C m m 2)
> then I attach Cu and O on the surface in a way that I break the symmetry
> in the b direction
> The cell is orthorhombic
>
> CXY LATTICE,NONEQUIV.ATOMS: 21
> MODE OF CALC=RELA unit=bohr
>  11.187184 23.838706 23.838290 90.0 90.0 90.0
>
> if I run initialize calculation and then sgroup the new cell changes to
>
> CXZ LATTICE,NONEQUIV.ATOMS: 28 8 Cm
> MODE OF CALC=RELA unit=bohr
>  23.838706 33.712727 11.187184 90.0 90.0 135.000500
>
> which is correct, but it is no longer orthogonal which is awkward, one
> angle changes from
> 90 to 135.0005
> also the a, b, c => c, a, b
>
> Also I cannot see the structure with XCrySDen, unless I change the
> 135.0005 angle by little.
>
> With the new structure and the old one I managed to make a new TiO2.struct
> with orthorhombic and can be seen with XCrySDen
>
> It would be nice that sgroup would generate a structure with the
> orthorhombic symmetry
>
>               Saludos
>
>                       Pablo de la Mora
>
>
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