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
[cid:[email protected]]
Bernt Johannessen | Scientist - XAS | Australian Synchrotron
p: (03) 8540 4240 | f: (03) 8540 4200
[email protected]<mailto:[email protected]>
| www.synchrotron.org.au
800 Blackburn Road, Clayton, Victoria 3168
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