[Ifeffit] inp file - artemis crashing when running feff calc on manually generated inp file

stephen.parry at diamond.ac.uk stephen.parry at diamond.ac.uk
Mon Nov 3 09:41:03 CST 2014

Can someone spot the problem with the attached inp file?

I have manually reduced a cif file to remove multiple occupancy sites and cut down the unit cell from a large structure. I should be left with the first shell as Cartesian co-ords. I have then overwritten the co-ords and ipots into an old atoms generated inp file.

I can't spot any formatting problems but when I run the feff calculation in artemis the program crashes.

The feff.run error log file contains nothing obvious.

"Feff 6L.02
TITLE Ga_c6h5f
TITLE Gallium
TITLE Note: mixed occ removed manually SP
Calculating potentials and phases...
     free atom potential and density for atom type    0
     free atom potential and density for atom type    1
     free atom potential and density for atom type    2
     overlapped potential and density for unique potential    0
     overlapped potential and density for unique potential    1
     overlapped potential and density for unique potential    2
     muffin tin radii and interstitial parameters

Any help appreciated.


Dr Stephen Parry
Support Scientist, B18
Diamond Light Source Ltd.


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