On Mar 26, 2008, at 10:36 AM, andika asyuda wrote: > I try to define triangular lattice structure by MPB, with block as > basis > but I do not now how to get the usual block. When I define e1,e2,e3 > like following > > (e1 0.5 0.5 0) (e2 0.866 -0.866 0) > > I get thee rotated block rather than usual block.
The e1/e2/e3 vectors are given in the lattice basis like most other vectors, resulting in skewed blocks for a triangular lattice. If you want to specify them in Cartesian coordinates, you can use cartesian- >lattice, e.g. (e1 (cartesian->lattice (vector3 0.5 0.5 0))) > Another thing I want to know is, if there is a way in MPB to get > the k-point of band calculation in x-y basis, not > reciprocal lattice basis.This is a problem when I try to get EFS Use reciprocal->cartesian. e.g. (print (map reciprocal->cartesian k- points) "\n") while print out all the k-points in Cartesian coordinates (divided by 2pi). Steven _______________________________________________ mpb-discuss mailing list [email protected] http://ab-initio.mit.edu/cgi-bin/mailman/listinfo/mpb-discuss
