[Wien] Change of structure symmetry

[delamora]

Thank you,

No, I do not think that it is crystallographically wrong, it is just the way that sgroup chooses to put the lines

This way

.   .   .

  /  /

.   .   .

connecting diagonally

or this way

.   .   .

|  |

.   .   .
connecting vertically

both are correct

________________________________
De: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de Laurence Marks <laurence.marks at gmail.com>

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
Partner of the CFW 100% gender equity project, www.cfw.org/100-percent<http://www.cfw.org/100-percent>
Co-Editor, Acta Cryst A


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