Thanks Bruce. I agree that the paper and the cif file had no relation. I merely wanted to emphasize the point that ATOMS was giving an erroneous output.
Cheers, Kaustubh Sent from Mail for Windows 10 From: Bruce Ravel Sent: Tuesday, February 27, 2018 10:54 PM To: XAFS Analysis using Ifeffit Subject: Re: [Ifeffit] Error in Atoms output 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. B -- Bruce Ravel ------------------------------------ bra...@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/ Beamline: https://www.bnl.gov/ps/beamlines/beamline.php?r=6-BM Software: https://github.com/bruceravel Demeter: http://bruceravel.github.io/demeter/
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