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. Maryline From: scalvin@sarahlawrence.edu To: ifeffit@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 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@millenia.cars.aps.anl.govhttp://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit _______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit

Maryline, Vasiliy's is the correct answer. You don't have a crystal. Atoms is the right tool for interpreting crystal data, but not the right tool in your case. See page 7 and following in https://speakerdeck.com/bruceravel/modeling-non-crystalline-samples and/or watch my "Modelling non crystalline samples using Artemis" talk at http://www.diamond.ac.uk/Beamlines/Spectroscopy/Techniques/XAS.html B -- Bruce Ravel ------------------------------------ bravel@bnl.gov National Institute of Standards and Technology Synchrotron Science Group at NSLS-II Building 535A Upton NY, 11973 Homepage: http://bruceravel.github.io/home Software: https://github.com/bruceravel Demeter: http://bruceravel.github.io/demeter ________________________________ From: ifeffit-bounces@millenia.cars.aps.anl.gov [ifeffit-bounces@millenia.cars.aps.anl.gov] on behalf of Василий Прядченко [vasiliy.pryadchenko@gmail.com] Sent: Monday, June 01, 2015 11:04 AM To: XAFS Analysis using Ifeffit Subject: Re: [Ifeffit] Create Atoms input with just coordinates You can simply replace atomic coordinates in ATOMS card in feff.inp file. 01 Июн 2015 г. 17:58 пользователь "M Ferrier" mailto:mferrier@hotmail.com> написал: 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 list Ifeffit@millenia.cars.aps.anl.govmailto:Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit