[Ifeffit] modeling significant defects and molecules
mamarcus at lbl.gov
Thu Oct 31 11:39:11 CDT 2013
YOu could use ATOMS to make a FEFF file for a simple structure, then copy the header from that and replace the atoms list with a set of
coordinates. You'd have to write a program which would automatically fill in the correct IPOTs and symbols, but it's not that hard.
What's annoying is if you have multiple inequivalent absorber atoms, because then you have to make individual FEFF files centered about each
one and run FEFF multiple times. I know that the CFAVERAGE card is supposed to take care of that, but I gather that it doesn't work
for XANES. Anyone have an idea how reliable it is for EXAFS?
On 10/31/2013 9:19 AM, Robert Gordon wrote:
> Hi Carl,
> You can always use symmetry P1 and specify every atom in the unit cell
> in the atoms input.
> That can be tedious for a large unit cell, but is achievable.
> On 10/31/2013 11:09 AM, Carl Brozek wrote:
>> 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 coordinates only -- no crystallographic information.
>> This problem seems analogous to modeling discrete molecules. Can molecules be simulated by atoms/artemis? I know FEFF is capable of this, but I would like to use atoms for making my input file for feff.
>> PhD Candidate | Chemistry | MIT
>> SB | 2010 | University of Chicago
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>> Ifeffit at millenia.cars.aps.anl.gov
> Dr. Robert Gordon
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