On Mon, 23 Oct 2006, Florencio Garcia wrote:
I still have one question about that physical effect that affects the DOS
when the source is too close to the sample. Do you have any rule of the thumb
about how far should we be to avoid it? In the code that we are attaching
(and works), the source is 2 distance units away from the sample (~0.8
wavelengths for the lowest frequency=0.2) and we don't see any effect. We can
always increase the distance if we obtain weird results, but I would prefer
to have an idea of when we are too close or not.
Usually a wavelength away is sufficient.
However, as with all things numerical, the real answer is you should
always check the convergence of your solution with respect to parameters
like this. i.e. double the distance between source and structure and see
if your answer changes significantly.
Steven
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