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, wrote: Date: Tue, 30 Sep 2014 08:21:18 -0400
From: Bruce Ravel 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@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.