[Ifeffit] (D) Atoms crashing while running feff

[Robert Gordon]

HI Matt,

That cif file is an old version of the structure. I can get DArtemis to
crash if I use it too, but if I
shift the origin by -1/8, -1/8, -1/8 it works. No crash when running Feff.

Some more recent references for the structure:
http://rruff.geo.arizona.edu/AMS/minerals/Hercynite

Fd-3m has two origin choices.
When you look at the Feff atoms list (in feff.inp or in the DArtemis Feff
window/tab),
the difference between the two calculations (your attached cif versus space
group origin shift/other
structure determination) is quite apparent.

As per cif:

ATOMS                  * this list contains 257 atoms
 *   x          y          z     ipot tag           distance
    0.00000    0.00000    0.00000  0  Fe1           0.00000
    2.03000    2.03000    0.00000  2  Fe1.1         2.87085
   -2.03000   -2.03000    0.00000  2  Fe1.1         2.87085
   -2.03000    0.00000    2.03000  2  Fe1.1         2.87085
    0.00000   -2.03000    2.03000  2  Fe1.1         2.87085
    2.03000    0.00000   -2.03000  2  Fe1.1         2.87085
    0.00000    2.03000   -2.03000  2  Fe1.1         2.87085
etc...



With origin shift:
 ATOMS                  * this list contains 245 atoms
 *   x          y          z     ipot tag           distance
    0.00000    0.00000    0.00000  0  Fe1           0.00000
   -1.05560    1.05560    1.05560  3  O1.1          1.82835
    1.05560   -1.05560    1.05560  3  O1.1          1.82835
    1.05560    1.05560   -1.05560  3  O1.1          1.82835
   -1.05560   -1.05560   -1.05560  3  O1.1          1.82835
etc.

regards,
Robert



On Sat, Aug 17, 2013 at 1:32 PM, Matt Frith <matt.frith at gmail.com> wrote:

> Dear All,
>
> I have been trying to run a feff calculation on FeAl2O4 with Fe as the
> absorbing atom.  Every time I attempt the calculation in Artemis crashes.
> Atoms also crashes if it is run independently.
>
> The dartemis and datoms log files both read:
>
> "At line 90 of file istprm.f Fortran runtime error: End of file Can't
> close(GLOB(0x931c6cc)) filehandle: '' at
> C:/strawberry/perl/site/lib/Demeter/Feff.pm line 1015"
>
>
> Can someone please tell me what I need to edit to solve this problem? Can
> editing something on the input file fix this problem?
>
> The cif file and datoms log file for the problem are attached.  Problem
> occurred on Win 7 32bit computer.
>
> Thank you for your time.
>
> Sincerely,
>
> Matt Frith
> Graduate Student
> Princeton University
>
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