[Ifeffit] Error in Atoms output

Bruce Ravel bravel at bnl.gov
Tue Feb 27 11:07:59 CST 2018

On 02/19/2018 06:23 AM, Kaustubh Priolkar wrote:
> We are trying to fit low temperature V K edge EXAFS data in V2O3. As per 
> the cif files available (attached herewith – V2O3_10K data.cif) the 
> structure is described by I2/a space group. When this file is read by 
> ATOMS it gives an erroneous output ( attached herewith - feff.inp). In 
> particular the values of V-O and V-V bond distances are not correct and 
> do not match with bond distances reported in literature (Phys. Rev. B 2 
> (1970) 3771).
> Could anyone tell me where am I making a mistake. I am aware that I2/a 
> is a non standard space group but I am not sure if I need to take any 
> precaution while reading the cif file in ATOMS.
> Thanks and regards,

Hi Kaustubh,

Thanks for this bug report.  This uncovered not one but two bugs in how 
Atoms handles monoclinic space groups.  How economical!  I will be 
pushing a fix to github soon and I will try to find some time to make a 
new windows installer.

I should point out that, even with the bug fix, the distances using the 
CIF file you attached will not match Phys. Rev. B 2 (1970) 3771.

The CIF file that you supplied is from 
doi:10.1016/S0022-4596(03)00295-0, which reports slightly different 
numbers for the undoped V2O3 compared to the 1970 paper.  I have 
attached a feff.inp file that I think is correct.


  Bruce Ravel  ------------------------------------ bravel at bnl.gov

  National Institute of Standards and Technology
  Synchrotron Science Group at NSLS-II
  Building 743, Room 114
  Upton NY, 11973

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