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
TiO2-sup.struct
Description: TiO2-sup.struct
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