On Thu, 2006-05-11 at 07:08 -0400, Luke Thulin wrote: > Thank you for the clarification, it makes fine sense to me. The > original problem I am having is that I'm trying to input the titania > antase structure. It is fairly complicated, but I found a source, > http://cst-www.nrl.navy.mil/lattice/struk/c5.html, that spells it out > clearly. It says it's a body-centered tetragonal and lists six basis > vectors, presumably to describe the peroidicity of the space group > that it is in. So I figured that ibrav = 7 for bct, nat = 6, and use > the basis vectors to enter the atomic coordinates. Yet when I view my > structure with XCrysDen, it looks nothing like anatase....
If you have the lattice basis vectors, you can choose ibrav=0 (means custom lattice) and with CELL_PARAMETERS you input your basis vectors. By doing that you can use precisely the same "settings" as used by your source mentioned above. Regards, Tone
