Re: target-freq does not converge for 3D supercell

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