[Ifeffit] GaN atoms imput page

Matthew Marcus mamarcus at lbl.gov
Mon Nov 26 11:45:29 CST 2007


If you know the positional parameter (the 0.375) and the lattice parameters, you can pull up the input file for any other wurzite 
structure
and modify to suit.  That's probably the easiest way.
    mam
----- Original Message ----- 
From: "Bruce Ravel" <bravel at bnl.gov>
To: "XAFS Analysis using Ifeffit" <ifeffit at millenia.cars.aps.anl.gov>
Sent: Monday, November 26, 2007 9:20 AM
Subject: Re: [Ifeffit] GaN atoms imput page


> On Monday 26 November 2007 11:32:43 codruta.zoican at yale.edu wrote:
>> Dear All,
>> Does anyone have an atoms imput page for GaN. I was trying to construct one
>> myself to run a fitting in Artemis but I'm having some difficulties.
>
> GaN is the normal wurtzite structure.
>
>
> a = 3.180 c = 5.166 gamma = 120
> core = ga rmax = 8
> space = p 63 m c
> atoms
>   Ga 0.33333  0.66667  0.0000
>   N 0.33333  0.66667  0.3750
>
>
> HTH,
> B
>
>
> -- 
> Bruce Ravel  ----------------------------------- bravel at bnl.gov
>
> National Institute of Standards and Technology
> Synchrotron Measurements Group, Beamlines X23A2, X24A, U7A
>
> Building 535A, Room M7
> Brookhaven National Laboratory
> Upton NY, 11973, USA
>
> My homepage:    http://xafs.org/BruceRavel
> EXAFS software: http://cars9.uchicago.edu/~ravel/software/exafs/
>
>
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