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.
