be chosen to be 1.4*delc.
The second method is, of course, approximate, but for small changes in a
parameter such as c can work pretty well, and can be easier to implement
than the first.
--Scott Calvin
Sarah Lawrence College
On May 29, 2014, at 12:33 PM, Carl Brozek bro...@mit.edu wrote
Dear listhost,
I'm using Artemis as a front end for ATOMS and FEFF and I would like to
build a simulated EXAFS spectrum based on experimental data I have. I know
how to generate a simulation based on a .cif or .xyz file, but is it
possible to vary parameters in these input geometries to best
dear listhost,
I would like to use Artemis/Atoms to simulate EXAFS of a crystalline
material with significant defects that include additional atoms to the unit
cell.
Can I simulate this material without making a new cif file? Ideally, I
would be able to input a DFT-optimized model cluster as xyz
