[Ifeffit] Trouble creating feff input file for NaTiO3 cubic perovskite structure

[Badari Rao]

Dear Dr. Bruce,
I have attached the datoms.log file and the .inp file used. I am using
windows platform. I hope you can get to the root of the problem with this.

Regards,
Badari

On Tue, Sep 30, 2014 at 10:30 PM, <ifeffit-request at millenia.cars.aps.anl.gov
> wrote:

> Date: Tue, 30 Sep 2014 08:21:18 -0400
> From: Bruce Ravel <bravel at bnl.gov>
> To: XAFS Analysis using Ifeffit <ifeffit at millenia.cars.aps.anl.gov>
> Subject: Re: [Ifeffit] Trouble creating feff input file for NaTiO3
>         cubic perovskite structure
> Message-ID: <542AA03E.8070701 at bnl.gov>
> Content-Type: text/plain; charset=windows-1252; format=flowed
>
> On 09/30/2014 05:45 AM, Badari Rao wrote:
> > Dear All,
> > When I try to feed the following data into the atoms input and run the
> > feff calculations, the software just automatically closes.
> > space group no: 221
> > a = b = c = 3.88; alpha = beta = gamma = 90;
> > atomic coordinates:
> > Na: 0.5, 0.5 , 0.5
> > Ti:   0,    0,    0
> > O:   0,    0,    0.5
> >
> > Core: Ti
> >
> > I don't think it is a bug because the calculation works perfectly when I
> > replace Na with heavier atoms like K, Mg etc. I would like to know why I
> > am not able to create the feff input file using Na.
>
> I cannot reproduce your problem using the information you've given.
> That structural data runs just fine and gives sensible output on both
> Windows and linux.
>
> When making a bug report, you should include the information discussed
> in http://bruceravel.github.io/demeter/pods/bugs.pod.html.  Without the
> information in the error log and without an actionable recipe for
> replicating the problem, there is simply nothing that I can do to help.
>
> B
>
>
> --
>   Bruce Ravel  ------------------------------------ bravel at bnl.gov
>
>   National Institute of Standards and Technology
>   Synchrotron Science Group at NSLS --- Beamlines U7A, X24A, X23A2
>   Building 535A
>   Upton NY, 11973
>
>   Homepage:    http://bruceravel.github.io/home/
>   Software:    https://github.com/bruceravel
>   Demeter:     http://bruceravel.github.io/demeter/
>


-- 
Badari Narayana. A. R.
Ph.D Student, Nanoscience and Nanotechnology,
c/o Prof Rajeev Ranjan,
Electroceramics Lab,
Department of Materials Engineering,
Indian Institute of Science.
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