[Ifeffit] Problem with running FEFF in Artemis

Jatinkumar Rana jatinkumar.rana at helmholtz-berlin.de
Fri Apr 15 08:14:00 CDT 2011

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

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


Mitglied der Hermann von Helmholtz-Gemeinschaft Deutscher
Forschungszentren e.V.

Vorsitzender des Aufsichtsrats: Prof. Dr. Dr. h.c. mult. Joachim Treusch
Stellvertretende Vorsitzende: Dr. Beatrix Vierkorn-Rudolph
Geschäftsführer: Prof. Dr. Anke Rita Kaysser-Pyzalla, Prof. Dr. Dr. h.c.
Wolfgang Eberhardt, Dr. Ulrich Breuer

Sitz der Gesellschaft: Berlin
Handelsregister: AG Charlottenburg, 89 HRB 5583

-------------- next part --------------
A non-text attachment was scrubbed...
Name: Fd-3m
Type: application/octet-stream
Size: 8903 bytes
Desc: not available
URL: <http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20110415/ebb4f7eb/attachment.obj>

More information about the Ifeffit mailing list