[Ifeffit] FEFF input files

Anna Wolska awolska at mars.if.pw.edu.pl
Mon Jul 4 03:13:50 CDT 2011


Hi,

There is a crystal structure database you could use:
http://rruff.geo.arizona.edu/AMS/amcsd.php
Just do "chemistry search" for the elements you are interested in and 
you should get the answer you need.

Best regards,
Anna


W dniu 2011-07-04 09:06, Bernt Johannessen pisze:
> Dear All,
>
> I am looking at using Artemis (“Theory”; ”New Atoms page”) to create
> FEFF input files for Gd and Gd2O3. I believe I have got the Gd
> parameters right:
>
> Space group 194
>
> a=b=3.636,c=5.7826
>
> alpha=beta=90,gamma=120
>
> Gd: X=Y=Z=0
>
> And it does give me reasonable paths in the end to work with (see below
> FEFF.inp file)
>
> The Gd2O3 is trickier (space group 206, a=b=c=10.8(?), alpha=beta=gamma=0):
>
> How do I determine the X,Y,Z coordinates for the relevant atoms?
>
> Regards,
>
> Bernt
>
> Gd FEFF input file:
>
> * This feff6 input file was generated by Artemis 0.8.012
>
> * Atoms written by and copyright (c) Bruce Ravel, 1998-2001
>
> * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- *
>
> * total mu*x=1: 3.36 microns, unit edge step: 5.46 microns
>
> * specific gravity = 7.888
>
> * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- *
>
> * Normalization correction: 0.00062 ang^2
>
> * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- *
>
> * -----------------------------------------------------------------
>
> * The following crystallographic data were used:
>
> *
>
> * title ...
>
> * space = P 63/m m c
>
> * a = 3.6360 b = 3.6360 c = 5.78260
>
> * alpha = 90.0 beta = 90.0 gamma = 120.0
>
> * core = Gd1 edge = L3
>
> * atoms
>
> * ! elem x y z tag occ
>
> * Gd 0.00000 0.00000 0.00000 Gd1 1.00000
>
> * -----------------------------------------------------------------
>
> TITLE ...
>
> HOLE 4 1.0 * Gd L3 edge (7243.0 eV), second number is S0^2
>
> * mphase,mpath,mfeff,mchi
>
> CONTROL 1 1 1 1
>
> PRINT 1 0 0 0
>
> RMAX 6.0
>
> *CRITERIA curved plane
>
> *DEBYE temp debye-temp
>
> NLEG 4
>
> POTENTIALS
>
> * ipot Z element
>
> 0 64 Gd
>
> 1 64 Gd
>
> ATOMS * this list contains 23 atoms
>
> * x y z ipot tag distance
>
> 0.00000 0.00000 0.00000 0 Gd1 0.00000
>
> 0.00000 0.00000 2.89130 1 Gd1_1 2.89130
>
> 0.00000 0.00000 -2.89130 1 Gd1_1 2.89130
>
> 3.14887 1.81800 0.00000 1 Gd1_2 3.63600
>
> -3.14887 1.81800 0.00000 1 Gd1_2 3.63600
>
> 0.00000 3.63600 0.00000 1 Gd1_2 3.63600
>
> 3.14887 -1.81800 0.00000 1 Gd1_2 3.63600
>
> -3.14887 -1.81800 0.00000 1 Gd1_2 3.63600
>
> 0.00000 -3.63600 0.00000 1 Gd1_2 3.63600
>
> 3.14887 1.81800 2.89130 1 Gd1_3 4.64544
>
> -3.14887 1.81800 2.89130 1 Gd1_3 4.64544
>
> 0.00000 3.63600 2.89130 1 Gd1_3 4.64544
>
> 3.14887 -1.81800 2.89130 1 Gd1_3 4.64544
>
> -3.14887 -1.81800 2.89130 1 Gd1_3 4.64544
>
> 0.00000 -3.63600 2.89130 1 Gd1_3 4.64544
>
> 3.14887 1.81800 -2.89130 1 Gd1_3 4.64544
>
> -3.14887 1.81800 -2.89130 1 Gd1_3 4.64544
>
> 0.00000 3.63600 -2.89130 1 Gd1_3 4.64544
>
> 3.14887 -1.81800 -2.89130 1 Gd1_3 4.64544
>
> -3.14887 -1.81800 -2.89130 1 Gd1_3 4.64544
>
> 0.00000 -3.63600 -2.89130 1 Gd1_3 4.64544
>
> 0.00000 0.00000 5.78260 1 Gd1_4 5.78260
>
> 0.00000 0.00000 -5.78260 1 Gd1_4 5.78260
>
> END
>
> http://www.synchrotron.org.au/images/emails/logosig.gif*
> Bernt Johannessen | Scientist - XAS | Australian Synchrotron
> *p: (03) 8540 4240 | f: (03) 8540 4200
> bernt.johannessen at synchrotron.org.au
> <mailto:bernt.johannessen at synchrotron.org.au> | www.synchrotron.org.au
> 800 Blackburn Road, Clayton, Victoria 3168
>
>
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