[Ifeffit] Error in Atoms output
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,
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
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