(D) Atoms crashing while running feff
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
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
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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participants (2)
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Matt Frith -
Robert Gordon