Re: [Ifeffit] Ifeffit Digest, Vol 148, Issue 6

congratulations :) Give your Best *Nidhi Tiwari*, Junior Research Fellow, Atomic and Molecular Physics Division, Bhabha Atomic Research Center, Mumbai- 400085 On Mon, Jun 1, 2015 at 10:30 PM, wrote:

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Today's Topics:

1. Re: Create Atoms input with just coordinates (M Ferrier)

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Message: 1 Date: Mon, 1 Jun 2015 18:04:40 +0200 From: M Ferrier To: XAFS Analysis using Ifeffit Subject: Re: [Ifeffit] Create Atoms input with just coordinates Message-ID: Content-Type: text/plain; charset="windows-1252"

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

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