[Ifeffit] Problem with handling doped material

Thu Oct 20 06:19:56 CDT 2011

Dear Ifeffit users,

I apologize for my previous post with subject "Difficulty in running feff8.2" being ill-defined and lacking adequate supporting informations, I try to redefine the problem again.

I want to perform EXAFS fit on data for Li2Mn1.5Ni0.5O4 material measured on Mn K-edge. (i.e. case of handling dopant by modifying feff.inp files)

I used Li2Mn2O4 structure (attached as Li2Mn2O4.inp file) to generate feff.inp file With Mn core atom (attached as Li2Mn2O4_feff.inp) and run through Feff8.2. It worked well.

Now, when I modified Li2Mn2O4_feff.inp file such that Mn is core atom but all back scatterers are now Ni instead of Mn (attached as Li2Ni2O4_feff.inp), feff8.2 terminates after 17 SCF iterations. I have no idea why, since it never happened before.

Looking at both feff.inp files they are identical except with the fact that in case of Li2Ni2O4_feff.inp, I replaced all Mn back scatterers with Ni.

Am I doing something wrong (unknowingly) ??

I am using Windows 7 machine but I tried it on another windows xp machine also and the result is same.

Can anyone on mailing list help me getting out of these problem ??

Any help would be much appreciated.

With best regards,
Jatin

-----Original Message-----
From: ifeffit-bounces at millenia.cars.aps.anl.gov [mailto:ifeffit-bounces at millenia.cars.aps.anl.gov] On Behalf Of ifeffit-request at millenia.cars.aps.anl.gov
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Today's Topics:

   1. Difficulty in running feff8.2 (Rana, Jatinkumar Kantilal)

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Message: 1
Date: Tue, 18 Oct 2011 15:10:31 +0000
From: "Rana, Jatinkumar Kantilal"
        <jatinkumar.rana at helmholtz-berlin.de>
To: "ifeffit at millenia.cars.aps.anl.gov"
        <ifeffit at millenia.cars.aps.anl.gov>
Subject: [Ifeffit] Difficulty in running feff8.2
Message-ID: <6CA1A94BC28ABA4F9E1D360B3E249AEC0E3BC4A8 at didag1>
Content-Type: text/plain; charset="us-ascii"

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,
Jatin

________________________________

Helmholtz-Zentrum Berlin f?r Materialien und Energie GmbH

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End of Ifeffit Digest, Vol 104, Issue 24
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________________________________

Helmholtz-Zentrum Berlin für 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
Geschäftsführer: Prof. Dr. Anke Rita Kaysser-Pyzalla, Dr. Ulrich Breuer

Sitz Berlin, AG Charlottenburg, 89 HRB 5583

Postadresse:
Hahn-Meitner-Platz 1
D-14109 Berlin

http://www.helmholtz-berlin.de
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