On 09/29/2014 11:44 AM, Carlos Triana Estupinan wrote:

Dear
Feff group

I am Carlos Triana, and I want ask you the following.
I am trying to calculate the feff.inp file for a theoretical amorphous
structure composed by a supercell with 24 Ti atoms surrounding by 48
oxygen atoms with different coordination. In amorphous materials or
materials with distortions from regular crystals, the absorbing atoms
may have different surroundings.
My question is how can I build the feff.inp file in this case, shall I
define the 24 Ti atoms like absorbing atoms, because in this case the
feff does not works.
What can I do in this case, how can I build the feff.inp file with
different environments

I will be very grateful for your help

I'd like to follow up on Matt's comment.

I presume you have some way of knowing a list of Cartesian coordinates for the atoms in your cluster.  If so, the discussion on pages 7-10 of this talk should be helpful, with the caveat that your input file needs to be appropriate to the version of Feff you intend to use.

https://speakerdeck.com/bruceravel/modeling-non-crystalline-samples?slide=9

Make one input file for each Ti atom serving as the absorber.  As Matt said, take care not to overwrite your results.

Were this my problem, I would prefer to organize and perform N calculation, then add them up myself.  That said, Feff does provide a simple sort of configuration average.  Look up "CFAVERAGE" in the Feff document.

B