OK, almost immediately after posting this I found this: http://ab-initio.mit.edu/wiki/index.php/MPB_User_Reference#MPB_with_MPI_parallelization which explains why x and y are transposed.
However, I'm still confused as to why the resulting lattice is not the same after transposition i.e. it is still rotated by 30 degrees relative to the serial case. Many thanks in advance. Rikki On 17 May 2012 09:52, Rikki J Coles <rjcol...@sheffield.ac.uk> wrote: > Hello all > > I'm currently investigating the band structures of these waveguides (W1) > and using the serial version of MPB to accomplish this. However, I'd like > to move the the parallel version to speed things up but I'm having > difficulty with producing the same structure as the serial version. > > Using the line-defect.ctl example file in serial mpb, I can view the > correct structure using mpb-data -r -x 3x epsilon.h5 then h5topng > epsilon.h5:data-new (as demonstrated in the tutorial). > > However, the same technique does not produce the same triangular lattice > when using parallel mpb. The unit cell appears rotated by 90 degrees > relative to the serial output. Transposing using mpb-data -T does not > produce the same lattice either. > > Attached are the outputs of the serial run, using the mpb-data command > above and the parallel output, using mpb-data -r -T -y 3y epsilon.h5. > > Is there a subtlety I am missing or do I need to use a rectangular basis > for the unit cell rather than triangular? >
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