On Monday, April 04, 2011 06:51:23 pm Matthew Marcus wrote:
> Another question is whether, if you add a sigma2 to feff.inp, what
> does FEFF do?
Ick! As good of a question as that might be, I have to recommend
against that practice in the strongest possible terms. Adding
sigma^2 <> 0 (or S0^2 <
Hi Matthew,
On Mon, Apr 4, 2011 at 5:51 PM, Matthew Marcus wrote:
> OK, so if you don't add a sigma2 to your FEFF input file, then IFEFFIT will
> do the correction properly. Another question
> is whether, if you add a sigma2 to feff.inp, what does FEFF do?
>mam
FEFF's ff2chi module does
Hi all,
I agree that adding debye waller factors in feff might be confusing,
however, it can be useful if you are using a model for the DW factors that
is not included in ifeffit, i.e., the spring constant, equation of motion,
or dynamical matrix based methods. If these (or any of the other models
