[Ifeffit] Create Atoms input with just coordinates

[M Ferrier]

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 at bnl.gov
To: ifeffit at 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 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> 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 at millenia.cars.aps.anl.gov

http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit











_______________________________________________
Ifeffit mailing list
Ifeffit at millenia.cars.aps.anl.gov
http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit 		 	   		  
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20150602/5614fd39/attachment.html>