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:image001.gif@01CC3A6C.C42DB2F0] 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 <br>This message and any attachments may contain proprietary or confidential information. If you are not the intended recipient or you received the message in error, you must not use, copy or distribute the message. Please notify the sender immediately and destroy the original message. Thank you.
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. If you are not the intended recipient or you received the message in error, you must not use, copy or distribute the message. Please notify the sender immediately and destroy the original message. Thank you.
Hi Zohair, Thanks for the suggestion. Part of me is pleased by this, while the other part of me asked the question in the first place. Please let me explain. I am pleased because I did actually go through exactly the exercise you suggest prior to my post. However, a few aspects made me uncertain about this process. Firstly, I found that my choice of "starting structure" (Mn_2O_3) was fairly random, i.e. there are others in the database with the right format ('element'_2O_3), and Mn2O3 and Gd2O3 are not the same space group. As a consequence I did not feel comfortable with simply pulling across the X,Y,Z coordinates from Mn2O3. Anna's more recent e-mail (thanks Anna!) seems to bring me closer to an answer I can believe in, although the database she refers to has two Gd2O3 entries, each giving two quite different answers in terms of paths. Thanks again for your advice. Cheers, Bernt From: ifeffit-bounces@millenia.cars.aps.anl.gov [mailto:ifeffit-bounces@millenia.cars.aps.anl.gov] On Behalf Of Zohair.Hussain@csiro.au Sent: Monday, 4 July 2011 5:55 PM To: ifeffit@millenia.cars.aps.anl.gov Subject: Re: [Ifeffit] FEFF input files 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:image001.gif@01CC3A9A.FEC241A0] 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. If you are not the intended recipient or you received the message in error, you must not use, copy or distribute the message. Please notify the sender immediately and destroy the original message. Thank you. <br>This message and any attachments may contain proprietary or confidential information. If you are not the intended recipient or you received the message in error, you must not use, copy or distribute the message. Please notify the sender immediately and destroy the original message. Thank you.
On Monday, July 04, 2011 09:43:32 am Bernt Johannessen wrote:
Anna's more recent e-mail (thanks Anna!) seems to bring me closer to an answer I can believe in, although the database she refers to has two Gd2O3 entries, each giving two quite different answers in terms of paths.
Using the crystallography literature is often hard and confusing. At some point you have to buckle down and read the sources for the crystal data to figure out which structure is the one you want. Of course, this chore is often made more difficult by bugs in Artemis, but that's a topic for another day... :/ B -- Bruce Ravel ------------------------------------ bravel@bnl.gov National Institute of Standards and Technology Synchrotron Methods Group at NSLS --- Beamlines U7A, X24A, X23A2 Building 535A Upton NY, 11973 My homepage: http://xafs.org/BruceRavel EXAFS software: http://cars9.uchicago.edu/~ravel/software/exafs/
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@synchrotron.org.au mailto:bernt.johannessen@synchrotron.org.au | www.synchrotron.org.au 800 Blackburn Road, Clayton, Victoria 3168
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participants (4)
-
Anna Wolska -
Bernt Johannessen -
Bruce Ravel -
Zohair.Hussain＠csiro.au