You can simply replace atomic coordinates in ATOMS card in feff.inp file.
01 Июн 2015 г. 17:58 пользователь "M Ferrier"
Hi,
I am trying to create an Atoms input file for actinium. Since not a lot is known about this element we run some DT calculations. One molecule of Ac acetate in a box surrounded by water. I have the coordinate of each elements. I was told the symmetry was P1 (I guess for the box) but unfortunately their is no symmetry in liquid and thus we cannot input the cell parameters (distances a, b, c and angles alpha, beta, gamma). I was wondering if their were a way to make Atoms run to obtain the Feff calculations. Or we should use a different model with a known solid?
Thank you for your help
Maryline Ferrier
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