[Ifeffit] Create Atoms input with just coordinates

M Ferrier mferrier at hotmail.com
Mon Jun 1 11:04:40 CDT 2015

Thank you very much. It worked except that the feff calculation created ipot 0 and 1 for the same atom (core atom) I just had to change the ipot values in the text before running feff. But once done it did calculation correctly I think.


From: scalvin at sarahlawrence.edu
To: ifeffit at millenia.cars.aps.anl.gov
Date: Mon, 1 Jun 2015 10:53:36 -0400
Subject: Re: [Ifeffit] Create Atoms input with just coordinates

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 CalvinSarah Lawrence College
On Jun 1, 2015, at 10:43 AM, M Ferrier <mferrier at hotmail.com> wrote: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 _______________________________________________Ifeffit mailing listIfeffit at millenia.cars.aps.anl.govhttp://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit

Ifeffit mailing list
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/e77093b7/attachment.html>

More information about the Ifeffit mailing list