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