On Mon, 14 May 2007, Aaron Matthews wrote: > I have tried using the "Matlab's 'contour' function" approach to solve > this problem but in every case when i compute the structure in MPB it > corrects the lattice directions for a square lattice to the [100] and > [010] directions rather than the [1/sqrt2 1/sqrt2 0] and [1/sqrt2 > -1/sqrt2 0] i assign. I have even tried using a super cell with multiple > rods but it still corrects the lattice. Is it possible to override MPB's > correction of the lattice directions to visualise an effective 45-degree > anisotrophy direction?
MPB does not "correct" the lattice directions; it uses whatever directions you specify. Probably you are being confused by the HDF5 output format: it outputs the unit cell of the structure, with an affine grid. If you plot this in Matlab, however, of course Matlab plots everything with a square grid by default so the structure will look distorted. This is covered by the "Data Analysis Tutorial" section of the manual, and the solution is to use mpb-data -r to resample the data onto a rectangular grid. Cordially, Steven G. Johnson _______________________________________________ mpb-discuss mailing list [email protected] http://ab-initio.mit.edu/cgi-bin/mailman/listinfo/mpb-discuss
