[Ifeffit] Create Atoms input with just coordinates
Ravel, Bruce
bravel at bnl.gov
Mon Jun 1 15:06:36 CDT 2015
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 at 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 at millenia.cars.aps.anl.gov [ifeffit-bounces at millenia.cars.aps.anl.gov] on behalf of Василий Прядченко [vasiliy.pryadchenko at 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 at hotmail.com<mailto:mferrier at 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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