[Ifeffit] FEFF input files
Zohair.Hussain at csiro.au
Zohair.Hussain at csiro.au
Mon Jul 4 02:55:15 CDT 2011
Hi Bernt,
Here's my take on it. It's based on the assumption that Gd2O3 structure is similar to Mn2O3. Hence, I've modified the Mn2O3 file to replace Mn with Gd and have the larger a of 10.82.
Zohair
* This feff6 input file was generated by WebAtoms 1.8 (Atoms 3.0beta10)
* Atoms written by and copyright (c) Bruce Ravel, 1998-2001
* -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- *
* total mu*x=1: 3.99 microns, unit edge step: 13.05 microns
* specific gravity = 7.604
* -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- *
* Normalization correction: 0.00062 ang^2
* -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- *
* -----------------------------------------------------------------
* The following crystallographic data were used:
*
* title name: Gd2O3
* title formula: Gd2O3
* title sites: Gd1--2,O1
* title refer1: Wyckoff vol 2, V, p 2-4
* title schoen: D_3d^3
* space = I a -3
* a = 10.820 b = 10.820 c = 10.820
* alpha = 90.0 beta = 90.0 gamma = 90.0
* core = Gd1 edge = L3
* atoms
* ! elem x y z tag occ
* Gd 0.25000 0.25000 0.25000 Gd1 1.00000
* Gd -0.03470 0.00000 0.25000 Gd2 1.00000
* O 0.37800 0.16700 0.39700 O1 1.00000
* -----------------------------------------------------------------
TITLE name: Gd2O3
TITLE formula: Gd2O3
TITLE sites: Gd1--2,O1
TITLE refer1: Wyckoff vol 2, V, p 2-4
TITLE schoen: D_3d^3
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
2 8 O
ATOMS * this list contains 49 atoms
* x y z ipot tag distance
0.00000 0.00000 0.00000 0 Gd1 0.00000
-1.59054 -1.38496 0.89806 2 O1_1 2.29226
-0.89806 1.59054 1.38496 2 O1_1 2.29226
1.38496 -0.89806 1.59054 2 O1_1 2.29226
1.59054 1.38496 -0.89806 2 O1_1 2.29226
0.89806 -1.59054 -1.38496 2 O1_1 2.29226
-1.38496 0.89806 -1.59054 2 O1_1 2.29226
-2.32955 2.70500 0.00000 1 Gd2_1 3.56985
2.32955 -2.70500 0.00000 1 Gd2_1 3.56985
-2.70500 0.00000 2.32955 1 Gd2_1 3.56985
0.00000 -2.32955 2.70500 1 Gd2_1 3.56985
2.70500 0.00000 -2.32955 1 Gd2_1 3.56985
0.00000 2.32955 -2.70500 1 Gd2_1 3.56985
3.08045 2.70500 0.00000 1 Gd2_2 4.09954
-3.08045 -2.70500 0.00000 1 Gd2_2 4.09954
0.00000 3.08045 2.70500 1 Gd2_2 4.09954
2.70500 0.00000 3.08045 1 Gd2_2 4.09954
0.00000 -3.08045 -2.70500 1 Gd2_2 4.09954
-2.70500 0.00000 -3.08045 1 Gd2_2 4.09954
-3.81946 1.38496 0.89806 2 O1_2 4.16088
0.89806 -3.81946 1.38496 2 O1_2 4.16088
-1.38496 -0.89806 3.81946 2 O1_2 4.16088
3.81946 -1.38496 -0.89806 2 O1_2 4.16088
-0.89806 3.81946 -1.38496 2 O1_2 4.16088
1.38496 0.89806 -3.81946 2 O1_2 4.16088
1.59054 4.02504 0.89806 2 O1_3 4.42010
4.02504 0.89806 1.59054 2 O1_3 4.42010
0.89806 1.59054 4.02504 2 O1_3 4.42010
-1.59054 -4.02504 -0.89806 2 O1_3 4.42010
-4.02504 -0.89806 -1.59054 2 O1_3 4.42010
-0.89806 -1.59054 -4.02504 2 O1_3 4.42010
-4.51194 -1.59054 1.38496 2 O1_4 4.98052
-1.38496 4.51194 1.59054 2 O1_4 4.98052
1.59054 -1.38496 4.51194 2 O1_4 4.98052
4.51194 1.59054 -1.38496 2 O1_4 4.98052
1.38496 -4.51194 -1.59054 2 O1_4 4.98052
-1.59054 1.38496 -4.51194 2 O1_4 4.98052
5.41000 0.00000 0.00000 1 Gd1_1 5.41000
-5.41000 0.00000 0.00000 1 Gd1_1 5.41000
0.00000 5.41000 0.00000 1 Gd1_1 5.41000
0.00000 -5.41000 0.00000 1 Gd1_1 5.41000
0.00000 0.00000 5.41000 1 Gd1_1 5.41000
0.00000 0.00000 -5.41000 1 Gd1_1 5.41000
3.81946 -4.02504 0.89806 2 O1_5 5.62101
-4.02504 0.89806 3.81946 2 O1_5 5.62101
-0.89806 -3.81946 4.02504 2 O1_5 5.62101
-3.81946 4.02504 -0.89806 2 O1_5 5.62101
4.02504 -0.89806 -3.81946 2 O1_5 5.62101
0.89806 3.81946 -4.02504 2 O1_5 5.62101
END
From: ifeffit-bounces at millenia.cars.aps.anl.gov [mailto:ifeffit-bounces at millenia.cars.aps.anl.gov] On Behalf Of Bernt Johannessen
Sent: Monday, 4 July 2011 5:07 PM
To: ifeffit at millenia.cars.aps.anl.gov
Subject: [Ifeffit] FEFF input files
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:image002.gif at 01CC3A71.F62ECF00]
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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