[Pw_forum] is it orthorhombic or triclinic?

[Gabriele Sclauzero]

Il 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?

You should pose this question in the appropriate forum. Maybe it's just a matter of thresholds and numerical accuracy in the cleavage procedure.

HTH

GS



§ Gabriele Sclauzero, EPFL SB ITP CSEA
   PH H2 462, Station 3, CH-1015 Lausanne







-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20130312/17457f9f/attachment.html>