[Wien] Change of structure symmetry

[delamora]

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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