Hi all users, I am one of FEFF8 users and calculating ELNES Al-L3 edges for gamma-alumina. Upon calculating ELNES I have problems, since two different crystallographic sites exist in the structure and contain vacancies with respect to SOF values. As I read the article about vacancies here, at first I transformed coordinations of atoms in P1 group and removed atoms with respect to the SOF value. Then I generated input files and simulated ELNES for two different crystallographic sites. But here I am not sure if I should just average two spectra or use proper weighting factor(maybe Wyckhoff number?). Because I can not easily get the reference spectra, it is not easy to decide it with appropriate reasons. I attach my input file. If anyone can help me, please give me advices. * This feff8 input file was generated by Artemis 0.8.011 * Atoms written by and copyright (c) Bruce Ravel, 1998-2001 TITLE Alumina TITLE Aluminium Oxide (2.67/4) - Gamma TITLE (Al2 O3)1.333 TITLE Al2.666 O3.999 TITLE Gutierrez, G.;Taga, A.;Johansson, B. TITLE Physical Review, Serie 3. B - Condensed Matter (18,1978-) TITLE Theoretical structure determination of gamma-(Al2 O3) * Al L3 edge energy = 72.50 eV EDGE L3 S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 1 1 1 1 1 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 0 0.4 *** Radius of small cluster for *** self-consistency calculation *** A sphere including 2 shells is *** a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 4.0 ELNES 5.0 0.05 0.05 # calculate elnes. 200 1 0 # beam energy in keV 2 0.0 # collection semiangle, convergence semiangle (in mrad) 50 3 # q-integration mesh : radial size, angular size 0.0 0.0 # position of the detector (x,y angle in mrad) *** Radius of cluster for Full Multiple *** Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 5.5 0 *** for EXAFS: RMAX 6.0 and uncomment *** the EXAFS card RPATH 0.1 *EXAFS 20 POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 13 Al 3 3 0.01 1 13 Al 3 3 1.99 2 8 O 2 2 3 ATOMS * this list contains 107 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 Al1_1 0.00000 0 1.02531 1.02531 1.02531 2 O1_1 1.77589 1 -1.02531 -1.02531 1.02531 2 O1_7 1.77589 2 -1.02531 1.02531 -1.02531 2 O1_10 1.77589 3 1.02531 -1.02531 -1.02531 2 O1_16 1.77589 4 2.95763 0.98587 0.98587 1 Al2_15 3.26978 5 0.98587 2.95763 0.98587 1 Al2_12 3.26978 6 -2.95763 -0.98587 0.98587 1 Al2_9 3.26978 7 -0.98587 -2.95763 0.98587 1 Al2_14 3.26978 8 -0.98587 -0.98587 2.95763 1 Al2_4 3.26978 9 -2.95763 0.98587 -0.98587 1 Al2_8 3.26978 10 2.95763 -0.98587 -0.98587 1 Al2_2 3.26978 11 0.98587 -2.95763 -0.98587 1 Al2_5 3.26978 12 -0.98587 0.98587 -2.95763 1 Al2_13 3.26978 13 -2.99706 0.94644 0.94644 2 O1_22 3.28236 14 -0.94644 2.99706 0.94644 2 O1_17 3.28236 15 2.99706 -0.94644 0.94644 2 O1_20 3.28236 16 0.94644 -2.99706 0.94644 2 O1_23 3.28236 17 -0.94644 0.94644 2.99706 2 O1_27 3.28236 18 0.94644 -0.94644 2.99706 2 O1_29 3.28236 19 2.99706 0.94644 -0.94644 2 O1_25 3.28236 20 0.94644 2.99706 -0.94644 2 O1_30 3.28236 21 -2.99706 -0.94644 -0.94644 2 O1_31 3.28236 22 -0.94644 -2.99706 -0.94644 2 O1_28 3.28236 23 0.94644 0.94644 -2.99706 2 O1_24 3.28236 24 -0.94644 -0.94644 -2.99706 2 O1_18 3.28236 25 -1.97175 1.97175 1.97175 1 Al1_5 3.41517 26 1.97175 -1.97175 1.97175 1 Al1_8 3.41517 27 1.97175 1.97175 -1.97175 1 Al1_7 3.41517 28 -1.97175 -1.97175 -1.97175 1 Al1_6 3.41517 29 2.91819 2.91819 1.02531 2 O1_6 4.25240 30 -2.91819 -2.91819 1.02531 2 O1_4 4.25240 31 2.91819 1.02531 2.91819 2 O1_12 4.25240 32 1.02531 2.91819 2.91819 2 O1_15 4.25240 33 -2.91819 -1.02531 2.91819 2 O1_14 4.25240 34 -1.02531 -2.91819 2.91819 2 O1_9 4.25240 35 -2.91819 2.91819 -1.02531 2 O1_13 4.25240 36 2.91819 -2.91819 -1.02531 2 O1_11 4.25240 37 -2.91819 1.02531 -2.91819 2 O1_3 4.25240 38 -1.02531 2.91819 -2.91819 2 O1_8 4.25240 39 2.91819 -1.02531 -2.91819 2 O1_5 4.25240 40 1.02531 -2.91819 -2.91819 2 O1_2 4.25240 41 4.88994 0.94644 0.94644 2 O1_22 5.06981 42 0.94644 4.88994 0.94644 2 O1_23 5.06981 43 -4.88994 -0.94644 0.94644 2 O1_20 5.06981 44 -0.94644 -4.88994 0.94644 2 O1_17 5.06981 45 0.94644 0.94644 4.88994 2 O1_24 5.06981 46 -0.94644 -0.94644 4.88994 2 O1_18 5.06981 47 -4.88994 0.94644 -0.94644 2 O1_25 5.06981 48 -0.94644 4.88994 -0.94644 2 O1_28 5.06981 49 4.88994 -0.94644 -0.94644 2 O1_31 5.06981 50 0.94644 -4.88994 -0.94644 2 O1_30 5.06981 51 -0.94644 0.94644 -4.88994 2 O1_27 5.06981 52 0.94644 -0.94644 -4.88994 2 O1_29 5.06981 53 -4.92938 0.98587 0.98587 1 Al2_15 5.12276 54 -0.98587 4.92938 0.98587 1 Al2_14 5.12276 55 4.92938 -0.98587 0.98587 1 Al2_9 5.12276 56 0.98587 -4.92938 0.98587 1 Al2_12 5.12276 57 2.95763 2.95763 2.95763 1 Al2_1 5.12277 58 -2.95763 -2.95763 2.95763 1 Al2_7 5.12277 59 -0.98587 0.98587 4.92938 1 Al2_13 5.12276 60 4.92938 0.98587 -0.98587 1 Al2_8 5.12276 61 0.98587 4.92938 -0.98587 1 Al2_5 5.12276 62 -4.92938 -0.98587 -0.98587 1 Al2_2 5.12276 63 -2.95763 2.95763 -2.95763 1 Al2_10 5.12277 64 2.95763 -2.95763 -2.95763 1 Al2_16 5.12277 65 -0.98587 -0.98587 -4.92938 1 Al2_4 5.12276 66 -2.99706 2.99706 2.99706 2 O1_32 5.19106 67 2.99706 -2.99706 2.99706 2 O1_26 5.19106 68 2.99706 2.99706 -2.99706 2 O1_19 5.19106 69 -2.99706 -2.99706 -2.99706 2 O1_21 5.19106 70 3.94350 3.94350 0.00000 1 Al1_4 5.57695 71 -3.94350 3.94350 0.00000 1 Al1_4 5.57695 72 3.94350 -3.94350 0.00000 1 Al1_4 5.57695 73 -3.94350 -3.94350 0.00000 1 Al1_4 5.57695 74 3.94350 0.00000 3.94350 1 Al1_3 5.57695 75 -3.94350 0.00000 3.94350 1 Al1_3 5.57695 76 0.00000 3.94350 3.94350 1 Al1_2 5.57695 77 0.00000 -3.94350 3.94350 1 Al1_2 5.57695 78 3.94350 0.00000 -3.94350 1 Al1_3 5.57695 79 -3.94350 0.00000 -3.94350 1 Al1_3 5.57695 80 0.00000 3.94350 -3.94350 1 Al1_2 5.57695 81 0.00000 -3.94350 -3.94350 1 Al1_2 5.57695 82 -4.96881 2.91819 1.02531 2 O1_6 5.85288 83 -2.91819 4.96881 1.02531 2 O1_4 5.85288 84 4.96881 -2.91819 1.02531 2 O1_4 5.85288 85 2.91819 -4.96881 1.02531 2 O1_6 5.85288 86 -4.96881 1.02531 2.91819 2 O1_12 5.85288 87 -1.02531 4.96881 2.91819 2 O1_9 5.85288 88 4.96881 -1.02531 2.91819 2 O1_14 5.85288 89 1.02531 -4.96881 2.91819 2 O1_15 5.85288 90 -2.91819 1.02531 4.96881 2 O1_3 5.85288 91 -1.02531 2.91819 4.96881 2 O1_8 5.85288 92 2.91819 -1.02531 4.96881 2 O1_5 5.85288 93 1.02531 -2.91819 4.96881 2 O1_2 5.85288 94 4.96881 2.91819 -1.02531 2 O1_13 5.85288 95 2.91819 4.96881 -1.02531 2 O1_11 5.85288 96 -4.96881 -2.91819 -1.02531 2 O1_11 5.85288 97 -2.91819 -4.96881 -1.02531 2 O1_13 5.85288 98 4.96881 1.02531 -2.91819 2 O1_3 5.85288 99 1.02531 4.96881 -2.91819 2 O1_2 5.85288 100 -4.96881 -1.02531 -2.91819 2 O1_5 5.85288 101 -1.02531 -4.96881 -2.91819 2 O1_8 5.85288 102 2.91819 1.02531 -4.96881 2 O1_12 5.85288 103 1.02531 2.91819 -4.96881 2 O1_15 5.85288 104 -2.91819 -1.02531 -4.96881 2 O1_14 5.85288 105 -1.02531 -2.91819 -4.96881 2 O1_9 5.85288 106 END * This feff8 input file was generated by Artemis 0.8.011 * Atoms written by and copyright (c) Bruce Ravel, 1998-2001 TITLE Alumina TITLE Aluminium Oxide (2.67/4) - Gamma TITLE (Al2 O3)1.333 TITLE Al2.666 O3.999 TITLE Gutierrez, G.;Taga, A.;Johansson, B. TITLE Physical Review, Serie 3. B - Condensed Matter (18,1978-) TITLE Theoretical structure determination of gamma-(Al2 O3) * Al L3 edge energy = 72.50 eV EDGE L3 S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 1 1 1 1 1 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 0 0.4 *** Radius of small cluster for *** self-consistency calculation *** A sphere including 2 shells is *** a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 4.0 ELNES 5.0 0.05 0.05 # calculate elnes. 200 1 0 # beam energy in keV 2 0.0 # collection semiangle, convergence semiangle (in mrad) 50 3 # q-integration mesh : radial size, angular size 0.0 0.0 # position of the detector (x,y angle in mrad) *** Radius of cluster for Full Multiple *** Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 5.5 0 *** Energy grid over which to calculate *** DOS functions *** for EXAFS: RMAX 6.0 and uncomment *** the EXAFS card RPATH 0.1 *EXAFS 20 POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 13 Al 3 3 0.01 1 13 Al 3 3 1.99 2 8 O 2 2 3 ATOMS * this list contains 106 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 Al2_1 0.00000 0 1.93232 0.03943 0.03943 2 O1_32 1.93312 1 0.03943 1.93232 0.03943 2 O1_26 1.93312 2 0.03943 0.03943 1.93232 2 O1_19 1.93312 3 -1.93232 -0.03943 -0.03943 2 O1_15 1.93312 4 -0.03943 -1.93232 -0.03943 2 O1_12 1.93312 5 -0.03943 -0.03943 -1.93232 2 O1_6 1.93312 6 1.97175 1.97175 0.00000 1 Al2_7 2.78848 7 1.97175 0.00000 1.97175 1 Al2_10 2.78848 8 0.00000 1.97175 1.97175 1 Al2_16 2.78848 9 -1.97175 0.00000 -1.97175 1 Al2_12 2.78848 10 0.00000 -1.97175 -1.97175 1 Al2_15 2.78848 11 -2.95763 0.98587 0.98587 1 Al1_2 3.26978 12 0.98587 -2.95763 0.98587 1 Al1_3 3.26978 13 -0.98587 -0.98587 2.95763 1 Al1_7 3.26978 14 -0.98587 2.95763 -0.98587 1 Al1_8 3.26978 15 2.95763 -0.98587 -0.98587 1 Al1_5 3.26978 16 0.98587 0.98587 -2.95763 1 Al1_4 3.26978 17 1.93232 1.93232 1.93232 2 O1_21 3.34688 18 -1.93232 -1.93232 -1.93232 2 O1_1 3.34688 19 -2.01119 -2.01119 1.93232 2 O1_24 3.43855 20 -1.93232 2.01119 2.01119 2 O1_2 3.43855 21 2.01119 -1.93232 2.01119 2 O1_3 3.43855 22 2.01119 2.01119 -1.93232 2 O1_4 3.43855 23 -2.01119 1.93232 -2.01119 2 O1_23 3.43855 24 1.93232 -2.01119 -2.01119 2 O1_22 3.43855 25 -3.90407 -2.01119 0.03943 2 O1_27 4.39183 26 -2.01119 -3.90407 0.03943 2 O1_29 4.39183 27 -0.03943 3.90407 2.01119 2 O1_5 4.39183 28 3.90407 -0.03943 2.01119 2 O1_8 4.39183 29 -0.03943 2.01119 3.90407 2 O1_11 4.39183 30 2.01119 -0.03943 3.90407 2 O1_13 4.39183 31 3.90407 2.01119 -0.03943 2 O1_9 4.39183 32 2.01119 3.90407 -0.03943 2 O1_14 4.39183 33 -3.90407 0.03943 -2.01119 2 O1_17 4.39183 34 0.03943 -3.90407 -2.01119 2 O1_20 4.39183 35 -2.01119 0.03943 -3.90407 2 O1_30 4.39183 36 0.03943 -2.01119 -3.90407 2 O1_25 4.39183 37 -2.01119 3.98293 0.03943 2 O1_29 4.46208 38 3.98293 -2.01119 0.03943 2 O1_27 4.46208 39 -3.98293 -0.03943 2.01119 2 O1_8 4.46208 40 -0.03943 -3.98293 2.01119 2 O1_5 4.46208 41 -2.01119 0.03943 3.98293 2 O1_30 4.46208 42 0.03943 -2.01119 3.98293 2 O1_25 4.46208 43 -3.98293 2.01119 -0.03943 2 O1_9 4.46208 44 2.01119 -3.98293 -0.03943 2 O1_14 4.46208 45 3.98293 0.03943 -2.01119 2 O1_17 4.46208 46 0.03943 3.98293 -2.01119 2 O1_20 4.46208 47 -0.03943 2.01119 -3.98293 2 O1_11 4.46208 48 2.01119 -0.03943 -3.98293 2 O1_13 4.46208 49 3.94350 -1.97175 1.97175 1 Al2_13 4.82978 50 -3.94350 -1.97175 1.97175 1 Al2_13 4.82978 51 -1.97175 1.97175 3.94350 1 Al2_5 4.82978 52 1.97175 -1.97175 3.94350 1 Al2_8 4.82978 53 3.94350 1.97175 -1.97175 1 Al2_14 4.82978 54 -3.94350 1.97175 -1.97175 1 Al2_14 4.82978 55 1.97175 3.94350 -1.97175 1 Al2_9 4.82978 56 1.97175 -3.94350 -1.97175 1 Al2_9 4.82978 57 -1.97175 1.97175 -3.94350 1 Al2_5 4.82978 58 1.97175 -1.97175 -3.94350 1 Al2_8 4.82978 59 4.92938 0.98587 0.98587 1 Al1_2 5.12276 60 0.98587 4.92938 0.98587 1 Al1_3 5.12276 61 2.95763 2.95763 2.95763 1 Al1_6 5.12277 62 0.98587 0.98587 4.92938 1 Al1_4 5.12276 63 -4.92938 -0.98587 -0.98587 1 Al1_5 5.12276 64 -0.98587 -4.92938 -0.98587 1 Al1_8 5.12276 65 -2.95763 -2.95763 -2.95763 1 Al1_1 5.12277 66 -0.98587 -0.98587 -4.92938 1 Al1_7 5.12276 67 3.94350 3.94350 0.00000 1 Al2_4 5.57695 68 -3.94350 3.94350 0.00000 1 Al2_4 5.57695 69 3.94350 -3.94350 0.00000 1 Al2_4 5.57695 70 -3.94350 -3.94350 0.00000 1 Al2_4 5.57695 71 0.00000 3.94350 3.94350 1 Al2_2 5.57695 72 0.00000 -3.94350 3.94350 1 Al2_2 5.57695 73 0.00000 3.94350 -3.94350 1 Al2_2 5.57695 74 0.00000 -3.94350 -3.94350 1 Al2_2 5.57695 75 -3.90407 -3.90407 1.93232 2 O1_18 5.84956 76 -1.93232 3.90407 3.90407 2 O1_16 5.84956 77 3.90407 -1.93232 3.90407 2 O1_10 5.84956 78 3.90407 3.90407 -1.93232 2 O1_7 5.84956 79 -3.90407 1.93232 -3.90407 2 O1_28 5.84956 80 1.93232 -3.90407 -3.90407 2 O1_31 5.84956 81 -3.90407 3.98293 1.93232 2 O1_18 5.90249 82 3.98293 -3.90407 1.93232 2 O1_18 5.90249 83 -3.98293 -1.93232 3.90407 2 O1_10 5.90249 84 -1.93232 -3.98293 3.90407 2 O1_16 5.90249 85 -3.90407 1.93232 3.98293 2 O1_28 5.90249 86 1.93232 -3.90407 3.98293 2 O1_31 5.90249 87 -3.98293 3.90407 -1.93232 2 O1_7 5.90249 88 3.90407 -3.98293 -1.93232 2 O1_7 5.90249 89 3.98293 1.93232 -3.90407 2 O1_28 5.90249 90 1.93232 3.98293 -3.90407 2 O1_31 5.90249 91 -1.93232 3.90407 -3.98293 2 O1_16 5.90249 92 3.90407 -1.93232 -3.98293 2 O1_10 5.90249 93 -5.95468 0.03943 0.03943 2 O1_32 5.95494 94 0.03943 -5.95468 0.03943 2 O1_26 5.95494 95 3.98293 3.98293 1.93232 2 O1_18 5.95494 96 3.98293 1.93232 3.98293 2 O1_28 5.95494 97 1.93232 3.98293 3.98293 2 O1_31 5.95494 98 -0.03943 -0.03943 5.95468 2 O1_6 5.95494 99 -0.03943 5.95468 -0.03943 2 O1_12 5.95494 100 5.95468 -0.03943 -0.03943 2 O1_15 5.95494 101 -3.98293 -3.98293 -1.93232 2 O1_7 5.95494 102 -3.98293 -1.93232 -3.98293 2 O1_10 5.95494 103 -1.93232 -3.98293 -3.98293 2 O1_16 5.95494 104 0.03943 0.03943 -5.95468 2 O1_19 5.95494 105 END