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

Bruce Ravel bravel at bnl.gov
Mon Nov 3 09:49:51 CST 2014


I need to see the Artemis log file.  You do not have to guess what 
information to put in a bug report, it is explained clearly at:

http://bruceravel.github.io/demeter/pods/bugs.pod.html#The_basic_rules_to_good_bug_reportin

B

On 11/03/2014 10:41 AM, stephen.parry at diamond.ac.uk wrote:
> 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 Ga
>
> TITLE S
>
> 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.
>
> Regards,
>
> Steve
>
> =================
>
> Dr Stephen Parry
>
> Support Scientist, B18
>
> Diamond Light Source Ltd.
>
>
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-- 
  Bruce Ravel  ------------------------------------ bravel at bnl.gov

  National Institute of Standards and Technology
  Synchrotron Science Group at NSLS-II
  Building 535A
  Upton NY, 11973

  Homepage:    http://bruceravel.github.io/home/
  Software:    https://github.com/bruceravel
  Demeter:     http://bruceravel.github.io/demeter/



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