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@millenia.cars.aps.anl.gov [mailto:ifeffit-bounces@millenia.cars.aps.anl.gov] On Behalf Of Bernt Johannessen Sent: Monday, 4 July 2011 5:07 PM To: ifeffit@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@01CC3A71.F62ECF00] Bernt Johannessen | Scientist - XAS | Australian Synchrotron p: (03) 8540 4240 | f: (03) 8540 4200 bernt.johannessen@synchrotron.org.aumailto:bernt.johannessen@synchrotron.org.au | www.synchrotron.org.au 800 Blackburn Road, Clayton, Victoria 3168 This message and any attachments may contain proprietary or confidential information. 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