[Ifeffit] Atoms and Feff for CuFe2O4 structure
bravel at bnl.gov
Sun May 4 16:41:34 CDT 2014
The first hit for spinel MgAl2O4 at crystallography.net gives these
Mg1 Mg2+ 8 a 0. 0. 0. 1. 0 d
Al1 Al3+ 16 d 0.625 0.625 0.625 1. 0 d
O1 O2- 32 e 0.375 0.375 0.375 1. 0 d
That's completely different from what's in the CIF file you sent. Your
cif file does not have Cu or O at symmetry positions associated with a
spinel. I suppose that makes sense given that your CIF file does not
use the spinel space group.
It is true that Feff crashes, taking Artemis with it, when you try to
run it on a list of atoms which has atoms that are 0.09 Angstroms apart.
I suppose that Artemis should recognize that situation and ask whether
you really want to run Feff with such ridiculous input. I'll put that
on my to do list.
None of that answers your question of what to do. You have some crazy
structure that comes from who-knows-where, that is not a spinel, but
which you think is a spinel. I don't know what advice you are looking
for, but you need to figure out your structure and make sure it runs to
sensible completion in Atoms.
On 04/30/2014 01:55 PM, Qasim Imtiaz wrote:
> Dear all,
> I am using Atoms to calculate a Feff input file for CuFe2O4 spinel.
> However running Atoms/Feff results in program crash owing to 'two atoms
> very close together'. I modified the .cif file before importing (owing
> to partial occupancy issue) as following:
> Deleted: Fe2 Fe3+ 8 d 0.5 0.25 0.125 . 0.5 0
> Modified: Cu1 Cu2+ 8 d 0.5 0.25 0.125 . 0.5 0 to Cu1 Cu2+ 8 d 0.5 0.25
> 0.125 . 1 0
> After importing the file in Atoms, I also used different shift vectors
> (e.g. -0.125 -0.125 -0.125) but the issue is not resolved. Can someone
> help me please to solve this problem? Thanks.
> Best Regards
> Ifeffit mailing list
> Ifeffit at millenia.cars.aps.anl.gov
Bruce Ravel ------------------------------------ bravel at bnl.gov
National Institute of Standards and Technology
Synchrotron Science Group at NSLS --- Beamlines U7A, X24A, X23A2
Upton NY, 11973
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