We used to say that FEFF will run on any input, but we've been proven wrong several times :p.
Kevin Jorissen On Sun, May 4, 2014 at 2:41 PM, Bruce Ravel <bra...@bnl.gov> wrote: > > The first hit for spinel MgAl2O4 at crystallography.net gives these > coordinates: > > 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. > > B > > 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 >> >> Qasim >> >> >> _______________________________________________ >> Ifeffit mailing list >> Ifeffit@millenia.cars.aps.anl.gov >> http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit >> >> > > -- > Bruce Ravel ------------------------------------ bra...@bnl.gov > > National Institute of Standards and Technology > Synchrotron Science Group at NSLS --- Beamlines U7A, X24A, X23A2 > Building 535A > Upton NY, 11973 > > Homepage: http://xafs.org/BruceRavel > Software: https://github.com/bruceravel > _______________________________________________ > Ifeffit mailing list > Ifeffit@millenia.cars.aps.anl.gov > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit >
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