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, mailto:ifeffit-request@millenia.cars.aps.anl.gov> wrote:

Date: Tue, 30 Sep 2014 08:21:18 -0400 From: Bruce Ravel mailto:bravel@bnl.gov> To: XAFS Analysis using Ifeffit mailto:ifeffit@millenia.cars.aps.anl.gov> Subject: Re: [Ifeffit] Trouble creating feff input file for NaTiO3 cubic perovskite structure Message-ID: <542AA03E.8070701@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

Dear Dr. Bruce, Thank you for spending time on this problem. I did realize that that the simple perovskite structure I created may be physically unreasonable which is why feff was crashing. I tried modifying the lattice parameter to see if at some point it would start working, but it didn't help. I needed this particular simple perovskite structure as I am trying to analyze an A-site disordered perovskite Na0.5Bi0.5TiO3. Since 'atoms' does not allow us to input disordered structure (due to obvious reasons), I wanted to create two separate structure files namely: NaTiO3 and BiTiO3, and thus I encountered this problem. However, I also found that the problem with NaTiO3 occurs only when the atomic coordinates are at the cubic positions. If I incorporate some distortion into the structure (say tetragonal or rhombohedral), then feff seems to be working fine. With best regards, Badari Date: Fri, 03 Oct 2014 14:48:20 -0400 From: Bruce Ravel To: XAFS Analysis using Ifeffit Subject: Re: [Ifeffit] Trouble creating feff input file for NaTiO3 cubic perovskite structure Message-ID: <542EEF74.5000702@bnl.gov> Content-Type: text/plain; charset=windows-1252; format=flowed Badari, In your original email you said "I am not able to create the feff input file using Na." That is certainly not true. Artemis is able to make the feff input file from your crystal data. Your problem appears to be that, when you then run feff, feff crashes. At the risk of sounding like a jerk, if you ask the wrong question, there's very little chance that I will give you the right answer. So, let's discuss the actual problem. The input data you provide fails (as identified in the "datoms.log" file that you should have attached in the first place) in a place in Feff where Feff is attempting to compute the muffin tin radii. I concur with your observation that Feff is able run to completion so long as the A site in your crystal data has a high enough Z number. In your case, that seems to be 12 (Mg). Anything 11 or less results in that error. The error message from Feff is confusing. I don't understand why that particular error message is issued given what's at line 90 of istprm.f. I also don't understand that part of Feff well enough to know why a light element in the A site is causing a problem with the calculation of muffin tin radii. I've never seen this problem before, which is why Demeter is not smart enough to recognize it and offer a more useful error message. So, I don't actually have a solution for you. Your crystal data with Na in the A site simply doesn't work with Feff. Well done! That's a very strange problem you've found. I did a brief search for minerals with Na, Ti, and O at crystallography.net. It would seem that those three elements don't actually have a perovskite phase. The nearest thing stoichiometrically is trigonal Na4Ti5O12. Feff runs just fine on all the Ti sites in that material. Given that, my conclusion is that your simple pervoskite is simply not close enough to a phsically reasonable assembly of those three atoms that Feff can find a suitable solution for the muffin tin radii. That is, Feff crashes (taking Demeter down with it) on that structure, but that structure seems to be unphysical anyway. Maybe not the most helpful of answers, but it's the best I can do. B On 10/01/2014 05:32 AM, Badari Rao wrote: 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@bnl.gov

mailto:bravel@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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-- Bruce Ravel ------------------------------------ bravel@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.