[Ifeffit] Create Atoms input with just coordinates

Scott Calvin scalvin at sarahlawrence.edu
Mon Jun 1 09:53:36 CDT 2015

Hi Maryline,

Use a = b = c = 10, with alpha = beta = gamma = 90. Now enter the coordinates from your simulation in units of angstroms/10 (which happens to be nm).

—Scott Calvin
Sarah Lawrence College

On Jun 1, 2015, at 10:43 AM, M Ferrier <mferrier at hotmail.com<mailto:mferrier at hotmail.com>> wrote:


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<mailto:Ifeffit at millenia.cars.aps.anl.gov>

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20150601/e904bf69/attachment.html>

More information about the Ifeffit mailing list