Hello I read you power point and followed your class.
I tried then to write and feff input file in a word pad putting the x y z values given from DFT/10 (since it is Angstrom given by the DFT). I run the feff which took a long time and the path do not look right: Reff = 0.2434 for example for instead 2.434 I guess. Not a lot of single scattering where found and not all scattering path were found (001, 002, 006, 0011, 0015, ....).
I do not think about this now.

Thank you

Maryline

From: bravel@bnl.gov
To: ifeffit@millenia.cars.aps.anl.gov
Date: Mon, 1 Jun 2015 20:06:36 +0000
Subject: Re: [Ifeffit] Create Atoms input with just coordinates

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" <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

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