[Wien] Change of structure symmetry

[Peter Blaha]

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The structure that you have attached does NOT have Cmm2 as space group
symmetry, but only Cm, which is the one that sgroup correctly finds. The
mirror plane of the Cm group is perpendicular to the original a axis, and
in the standard description of Cm it should be perpendicular to the b axis.
That is the reason why it interchanges the axes, to make the old a axis 
become
the new b one. It is however true that it could have however kept the 
original
unit cell metrics, with the axes interchanged. The program indeed does not
seem to have any particular criterion to optimize the choice of the unit
cell within the standard description of the space group, and as Peter Blaha
says there are many possible choices for monoclinic space groups. The
program just chooses one, the reason being that your structure is monoclinic
with Cm symmetry and not Cmm2.

J. Manuel Perez-Mato
Fac. Ciencia y Tecnologia,
Universidad del Pais Vasco, UPV
48080 BILBAO,
Spain
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On 10/12/2016 04:50 AM, delamora 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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>

-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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