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://pwscf.org/pipermail/pw_forum/attachments/20130312/17457f9f/attachment.html
