[Ifeffit] Create Atoms input with just coordinates
vasiliy.pryadchenko at gmail.com
Mon Jun 1 10:04:56 CDT 2015
You can simply replace atomic coordinates in ATOMS card in feff.inp file.
01 Июн 2015 г. 17:58 пользователь "M Ferrier" <mferrier at hotmail.com>
> 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
> Ifeffit mailing list
> Ifeffit at millenia.cars.aps.anl.gov
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