[Ifeffit] Ifeffit Digest, Vol 148, Issue 6

Nidhi Tiwari nidhi.tiwari.an at gmail.com
Tue Jun 2 00:29:55 CDT 2015


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, <ifeffit-request at millenia.cars.aps.anl.gov>
wrote:

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>    1. Re: Create Atoms input with just coordinates (M Ferrier)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Mon, 1 Jun 2015 18:04:40 +0200
> From: M Ferrier <mferrier at hotmail.com>
> To: XAFS Analysis using Ifeffit <ifeffit at millenia.cars.aps.anl.gov>
> Subject: Re: [Ifeffit] Create Atoms input with just coordinates
> Message-ID: <DUB118-W1424A6BB66DA7BFA91C7C2DFB60 at phx.gbl>
> 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 at sarahlawrence.edu
> To: ifeffit at 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 <mferrier at hotmail.com> 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
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> End of Ifeffit Digest, Vol 148, Issue 6
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