[Ifeffit] Difficulty in running feff8.2

Rana, Jatinkumar Kantilal jatinkumar.rana at helmholtz-berlin.de
Tue Oct 18 10:10:31 CDT 2011

Dear ifeffit users,

Recently, I am facing difficulty in running feff8.2 on one particular feff.inp file. I have measured Mn K-edge data for Li2Mn1.5Ni0.5O4. I want to perform feff calculation of Li2Mn1.5Ni0.5O4 in order to fit the data. I have structural data for Li2Mn2O4. To have an overall feff calculation of Li2Mn1.5Ni0.5O4, I need to perform feff calculation two times, i.e., one with Li2Mn2O4 (with Mn as core) and second with Li2Ni2O4 (i.e. with Mn as core and rest of Mn atoms replaced by Ni). Then I can add both feff calculations appropriately to generate resultant theoretical chi(k) and go ahead with fitting.

The problem is, I could successfully run feff8.2  on Li2Mn2O4, but when I run it on Li2Ni2O4 it stops after performing few iterations without any notifications. I am not able to understand why feff terminates half way. I have never faced such problem before. Can anyone help me ?

Please see the attached feff.inp file which I am trying to run. I have activated SCF card in that.

Many thanks in advance !!

With Best regards,


Helmholtz-Zentrum Berlin f?r Materialien und Energie GmbH

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

Aufsichtsrat: Vorsitzender Prof. Dr. Dr. h.c. mult. Joachim Treusch, stv. Vorsitzende Dr. Beatrix Vierkorn-Rudolph
Gesch?ftsf?hrer: Prof. Dr. Anke Rita Kaysser-Pyzalla, Dr. Ulrich Breuer

Sitz Berlin, AG Charlottenburg, 89 HRB 5583

Hahn-Meitner-Platz 1
D-14109 Berlin

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