[Ifeffit] Bug when adding feff calculations

[Georges Siddiqi]

Hi,

I'd like to report 2 bugs that I have when dealing with Feff calculations.
 One is critical (program crashes), the other is more troublesome, but i've
found ways around it.

OS: Windows 7, SP1
Demeter version: 0.9.18

*1) Critical - Trying to add single scattering paths of arbitrary lengths.
This used to work with an older version of the program, but now, no matter
what I do, when I add a single scattering path with any length, the program
crashes*

I've attached the log file (dartemis.log)*
*
*
*
How to replicate:
-import any file (i've attached Cu.inp for ease of comparison)
-run atoms
-run feff
-load an athena file (i've attached Cu foil.apj)
-go to "Path like" tab
-input any bond distance, and drag path over to the path list
*-*program should crash

This problem occurs both with cif files and inp files (and several of both
file types have been tried), and (so far) any type of data set I try to
import into athena. I've just chosen the attached files for their
simplicity.

2) Not critical - I deal with a lot of organometallic compounds whose cif
files correspond of only 1 absorbing atom surrounded by a network of
non-absorbing atoms. i.e. not a regular, repeating lattice.*  *When I
import the cif file for one of these compounds (*see attachment, schrock
1.cif*), the Atoms page is fine, but in the Feff page, the "potentials"
lists the absorbing atom as ipot 0 and 1:
 POTENTIALS
  * ipot   Z      tag
     0     74     W
     1     74     W
     2     8      O
     3     7      N
     4     6      C
     5     1      H
while in the atoms list, it only appears once as ipot 0.  Naturally, if I
just click "run Feff", the program returns an error.

My workaround to this has been to copy the atoms list into notepad, save,
import into excel, subtract 1 from the ipot column (besides ipot 0), and
replace the old atoms list with the corrected atoms list.  then I manually
change the potentials to:
 POTENTIALS
  * ipot   Z      tag
     0     74     W
     1     8      O
     2     7      N
     3     6      C
     4     1      H

after this it works fine.

So this isn't a big burden, after a bit of practice I've gotten pretty fast
at editing the Feff file, but if there's some easier solution it would be
great.

This problem occurs with any monomeric compounds.  If I run the feff on a
dimeric organometallic compound, there's no problems.

Please let me know if there's any additional information I can supply that
would help with this.

thanks,
Georges Siddiqi
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