[Ifeffit] Create Atoms input with just coordinates

Ravel, Bruce bravel at bnl.gov
Mon Jun 1 15:06:36 CDT 2015


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


and/or watch my "Modelling non crystalline samples using Artemis" talk at



 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:

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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