[Ifeffit] Problem with running FEFF in Artemis

[Jatinkumar Rana]

Dear Ifeffit users,

  I am facing a strange problem in running ATOMS for the "F d-3 m" space 
group. It gives me following message :

  "F d -3 m" appears in the International Tables with
   multiple choices of origin.  If the atoms list seems wrong, you
   should use a shift vector of:
     -0.125, -0.125, -0.125

After i add shift vector on ATOMS page and run FEFF in ARTEMIS, it gives 
me error and shows that many pairs of atoms are close together. The 
crystallographic data used to run FEFF were obtained using Neutron 
diffraction experiments. I do not understand the reason for this since i 
have never come across such a problem.

Can anyone help me to comeout of this problem ?

I have attached the Artemis project file with this mail for further detail.

With best regards,
Jatin Rana
Berlin



-- 
Jatinkumar Rana

Helmholtz-Zentrum Berlin für Materialien und Energie GmbH
Institut für angewandte Materialforschung
FI-1 Mikrostruktur

Hahn-Meitner-Platz 1
D-14109 Berlin Germany
Tel: +49 30 8062-43217
Fax: +49 30 8062-43059
eMail: jatinkumar.rana at helmholtz-berlin.de

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Forschungszentren e.V.

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Stellvertretende Vorsitzende: Dr. Beatrix Vierkorn-Rudolph
Geschäftsführer: Prof. Dr. Anke Rita Kaysser-Pyzalla, Prof. Dr. Dr. h.c.
Wolfgang Eberhardt, Dr. Ulrich Breuer

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