On Mon, 27 Nov 2006, nate lipkowitz wrote:
i am having some trouble using the targeted eigensolver function in mpb. it works fine for calculating defect states in 2D crystals, and for finding the normal bands of bulk 3D crystals.
The targeted eigensolver just doesn't converge very well, I'm afraid. (At some point in the future, I want to switch to a different algorithm, e.g the one from ARPACK, for finding modes in the interior of the spectrum.) For now, it is probably best to just use the normal (non-targeted) eigensolver and just compute lots of bands (proportional to the supercell size).
Steven _______________________________________________ mpb-discuss mailing list mpb-discuss@ab-initio.mit.edu http://ab-initio.mit.edu/cgi-bin/mailman/listinfo/mpb-discuss
