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 * * -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130313/b022a2e5/attachment.html
