[Pw_forum] is it orthorhombic or triclinic?

[Eduardo Ariel Menendez Proupin]

I cannot answer about Materials Studio (few people can afford it). I think
it is not just a matter of lattice parameters.
The unit cell may be orthorhombic, but the basis may not be invariant for
the symmetry operations of orthorhombic space groups.



l giorno 06/mar/2013, alle ore 09.50, Krishna chaitanya ha scritto:

Dear users....

I am trying to get optimized geometry of  (201) plane of Bi2O3 with three
layers. When I cleaved the tetragonal geometry of Bi2O3 crystal through
(201) plane, Material Studio software is showing it as triclinic geometry
with lattice constants a=13.8295, b=15.4760, c=34.1069 (of which
20angstroms is vacuum), alpha=beta=gamma=90 degrees. But according to
crystallographic systems, these constants should belong to orthorhombic
rather than triclinic.


A triclinic cell with all angles equal to 90° will result in an
orthorhombic cell.
You can describe it with ibrav=8, celldm(1)=a, celldm(2)=b/a, celldm(3)=c/a.

Then how Material studio is showing it as triclinic?



-- 
Eduardo Menendez Proupin
Departamento de Fisica, Facultad de Ciencias, Universidad de Chile
URL: http://fisica.ciencias.uchile.cl/~emenendez
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