[Ifeffit] ERROR in getting feff8 input file for YBCO from Web atoms

[Bruce Ravel]

On Wednesday 07 February 2007 05:36, Barton, David (DG) wrote:
> The problem appears to be caused by a error in parsing the Titles portion
> of this one particular ATOMS.INP file.  If you delete the entire reference
> #2 in the titles area WEBAtoms runs fine. (refer2:   Cava,  et al,  Physica
> C 165, p.419, (1990)).
>
> Error can be reproduced by:
> 1) Choose YBa2Cu3O7.inp : yttrium barium copper oxide ( 123 , ybco) entry
> in http://cars9.uchicago.edu/cgi-bin/atoms/Atoms-Search.cgi and run
> WebAtoms 2) Choose K-edge
> 3) Run ATOMS (You will see the ERROR ACCESS Denied)
>
> The work around:
> 1) Choose YBa2Cu3O7.inp : yttrium barium copper oxide ( 123 , ybco) entry
> in http://cars9.uchicago.edu/cgi-bin/atoms/Atoms-Search.cgi and run
> WebAtoms 2) Choose K-edge
> 3) Delete (refer2:   Cava,  et al,  Physica C 165, p.419, (1990)) in the
> header. 4) Run ATOMS (and it now works fine).


Dave,

That is an AMAZING piece of detective work.  I am floored that you
figured out something so weird and specific.  Great job!

I will try to find some time this week to figure out the underlying
cause of the problem and update webatoms.

B

-- 
 Bruce Ravel  ---------------------------------------------- bravel at anl.gov

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