Hi Andreas, The problem was that for the atoms in position 6c, the sum of x and y must be exactly 1. I have attached a corrected atoms.inp file that seems to work. Sincerely, Wayne Lukens Voegelin Andreas wrote:
Dear all,
Using Atoms (latest version of Artemis), I tried to calculate a Feff input file based on a recently published structure for 6-Line Ferrihydrite (Michel et al, Science, 2007).
Attached: Atoms input file generated with Artemis.
For all three Fe sites as core (Fe1 and Fe2 octahedral, Fe3 tetrahedral), running Atoms yields Feff files with "overlapping atoms" located close to each other. The Artemis error messages after running Feff suggests that a shift vector may be needed in order to obtain correct Feff input files.
As a "non-crystallographer", I would be grateful for advice on how this problem can be solved.
Best regards,
Andreas
------------------------------------------------------------------------
_______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
! This atoms input file was generated by TkAtoms 3.0beta10 ! Atoms written by and copyright (c) Bruce Ravel, 1998-2001 title = 6L-Ferrihydrite title = Michel et al, Science, 2007 space = 186 a = 5.9280 b = 5.9280 c = 9.1260 alpha = 90.0 beta = 90.0 gamma = 120.0 core = Fe1 edge = K rmax = 4.0 shift 0.00000 0.00000 0.00000 atoms ! elem x y z tag occ. Fe 0.16950 0.83050 0.63650 Fe1 1.00000 Fe 0.33333 0.66667 0.33790 Fe2 1.00000 Fe 0.33333 0.66667 0.95950 Fe3 1.00000 O 0.00000 0.00000 0.04460 O1 1.00000 O 0.33333 0.66667 0.76340 O2 1.00000 O 0.16970 0.83030 0.24670 O3 1.00000 O 0.52270 0.47730 0.97960 O4 1.00000