On Fri, 16 Nov 2007, Ryan Hao wrote: > I have used a non-orthogonal supercell for calvulating > triangular lattice. That may be the problem. > I chose the supercell like this: > o > o > X > o > o
This is partly my fault, because that is what I did in the line-defect.ctl example file. Non-orthogonal supercells work, of course, but doing projections is much easier with an orthogonal basis. _______________________________________________ mpb-discuss mailing list [email protected] http://ab-initio.mit.edu/cgi-bin/mailman/listinfo/mpb-discuss
