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Re: [Ifeffit] third cumulant and radial distribution function
by Matt Newville 14 Jul '08

14 Jul '08

Hi Chiara, On Sat, Jul 12, 2008 at 2:58 PM, chiara maurizio <maurizio(a)esrf.fr> wrote: > matt, > > I have a problem with an exafs analysis: > from the exafs analysis (with feffit2.98) of the first shell of a disordered > system > I get the first three cumulants. > now, I wander how can reconstruct from them the radial distribution function > which is the best solution? I have tried with the skew-normal distribution, > but for the high skewness (ratio of third cumulant to sigma3) > values I get - that is around 2.5 - it is not well defined. > Do you have a suggestion? > Thanks, Hmm, you mean you get a number for "third" that is 2.5 times the number for "sigma2"? That seems huge. I think that may mean that the pair distribution function is so skewed that the cumulant expansion out to third order may not be complete enough to be useful (some say at this point that the cumulant expansion "breaks down", but as it is a simple measure of the moments of a distribution, it seems to me that it is always valid, but not necessarily useful). When the higher order cumulants become large, a histogram approach might be more meaningful. To do this, you can make a series of paths at 0.1Ang spacing (as an example), around your expected bond length, assign each of them a sigma2 value (perhaps a variable that is constrained for all paths to be the same) and a relative amplitude for each path that follows some arbitrary distribution function. Then you can have the fitting adjust the amplitude parameters for the distribution function. In this way, nearly arbitrary distribution functions can be modeled, though with some effort. Is that a reasonable approach for your situation? If not, can you give some more details for this system? --Matt

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The question about ELNES simulation for alumina
by GFE 14 Jul '08

14 Jul '08

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

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Re: [Ifeffit] Pre-edge reproduction in FEFF8
by joshua jason kas 10 Jul '08

10 Jul '08

Hi Janine, I think there could be two issues here, 1) The feff fermi level is not highly accurate, so you should set it using the output of your DFT calculation. This can be done by setting the vr argument to the EXCHANGE card in feff. Note that a positive value of vr shifts the fermi level by -vr. 2) A second pre-edge peak shows up if you use a slightly distorted geometry, which suggests that vibrational distortion will have an effect due to symmetry breaking. Note that the second peak does not appear in the spectrum unless the fermi level is shifted down by about an eV, so maybe extra peaks in the other systems are getting cut off due to an overestimated fermi level. Cheers, Josh Kas On Wed, 9 Jul 2008, ifeffit-request(a)millenia.cars.aps.anl.gov wrote: > Send Ifeffit mailing list submissions to > ifeffit(a)millenia.cars.aps.anl.gov > > To subscribe or unsubscribe via the World Wide Web, visit > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > or, via email, send a message with subject or body 'help' to > ifeffit-request(a)millenia.cars.aps.anl.gov > > You can reach the person managing the list at > ifeffit-owner(a)millenia.cars.aps.anl.gov > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Ifeffit digest..." > > > Today's Topics: > > 1. Pre-edge reproduction in FEFF8 for Cobalt molecules > (Janine GRATTAGE) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Wed, 09 Jul 2008 15:07:56 +0200 > From: Janine GRATTAGE <janine.grattage(a)esrf.fr> > Subject: [Ifeffit] Pre-edge reproduction in FEFF8 for Cobalt molecules > To: Ifeffit(a)millenia.cars.aps.anl.gov > Message-ID: <4874B82C.5040607(a)esrf.fr> > Content-Type: text/plain; charset="iso-8859-1" > > Dear all, > > I am studying the K edge XANES of a series of cobalt containing > molecules and I am having trouble reproducing the pre-edge features > using FEFF8.4. For all three "acac" molecules I studied (which have > different acetylacetonate ligand arrangements on the Co atom), the > experimental pre-edges show two or three features of varying > intensities, but the FEFF calculated pre-edge is identical for each > molecule. I have tried for one of the molecules, Co(acac)2, to use both > the dipole contribution only, and both the dipolar and quadrupole > components in the calculations, by using the card MULTIPOLE 0 and > MULTIPOLE 2 - two figures are attached. > > For the input file (attached also) the atomic coordinates were > calculated by using a density functional theory minimised molecular > geometry using ADF. Any suggestions as to how to improve the pre-edges > (i.e. show more than one feature, and vary for the different molecules) > would be welcome! > > Thank you in advance, > > Dr. Janine Grattage > Postdoc, ESRF. >

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linear combination fitting
by heavy Deez 10 Jul '08

10 Jul '08

Hi All I have a metal that (i think) has two briding oxo ligands. When I add an lewis acid it looks as though some fraction of the bridging oxo ligands are accepting the acid. Using artemis (I'm using the windows version) can I have two models (A: a metal with two briding oxos and B: a metal with one oxygen path and one lewis acid path) and try to fit a combination of those two models to the data? Dave

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Pre-edge reproduction in FEFF8 for Cobalt molecules
by Janine GRATTAGE 09 Jul '08

09 Jul '08

Dear all, I am studying the K edge XANES of a series of cobalt containing molecules and I am having trouble reproducing the pre-edge features using FEFF8.4. For all three "acac" molecules I studied (which have different acetylacetonate ligand arrangements on the Co atom), the experimental pre-edges show two or three features of varying intensities, but the FEFF calculated pre-edge is identical for each molecule. I have tried for one of the molecules, Co(acac)2, to use both the dipole contribution only, and both the dipolar and quadrupole components in the calculations, by using the card MULTIPOLE 0 and MULTIPOLE 2 - two figures are attached. For the input file (attached also) the atomic coordinates were calculated by using a density functional theory minimised molecular geometry using ADF. Any suggestions as to how to improve the pre-edges (i.e. show more than one feature, and vary for the different molecules) would be welcome! Thank you in advance, Dr. Janine Grattage Postdoc, ESRF. TITLE Co(acac)2 molecule (positions calculated from ADF) CONTROL 1 1 1 1 1 1 PRINT 5 0 0 0 0 0 FMS 8.0 1 MULTIPOLE 2 *Dipole and quadrupole EXCHANGE 0 SCF 4 XANES 6.0 0.05 0.2 AFOLP 1.2 CRITERION 0 0 RPATH 0.1 POTENTIALS *absorbing atom is the Co *ipot z tag 0 27 Co 1 6 C 2 8 O 3 1 H * emin emax eimag LDOS -20 20 0.2 ATOMS *xmod ymod zmod ipot 0 0 0 0 1.215218816280 -0.309100252578 -1.431324718 2 -0.217607039789 -1.897944380700 -0.005357055 2 -1.228393340190 0.284283035201 1.425208450 2 0.217607039789 1.897944380700 -0.005357055 2 1.228393340190 -0.284283035201 1.425208450 2 -1.215218816280 0.309100252578 -1.431324718 2 2.461554037210 -0.585442644025 1.249179175 1 2.449973875140 -0.607258629432 -1.261471366 1 3.077724186530 -0.747390649788 -0.007702405 1 -2.449973875140 0.607258629432 -1.261471366 1 -2.461554037210 0.585442644025 1.249179175 1 -3.077724186530 0.747390649788 -0.007702405 1 -3.333677165250 0.784913309065 2.503472842 1 -3.310505519850 0.828566491764 -2.520100777 1 3.310505519850 -0.828566491764 -2.520100777 1 3.333677165250 -0.784913309065 2.503472842 1 0.744861056140 2.158346265240 -0.765559633 3 4.127503029710 -1.002325583410 -0.010329201 3 -4.127503029710 1.002325583410 -0.010329201 3 -2.732128568660 0.630329148613 3.388286366 3 -4.148148502600 0.074161680964 2.492221519 3 -3.731734858880 1.789989812830 2.508888827 3 -2.700857258570 0.689131080622 -3.401882342 3 -3.708408276140 1.833684861860 -2.511824379 3 -4.125108300580 0.117927411672 -2.528611312 3 4.125108300580 -0.117927411672 -2.528611312 3 2.700857258570 -0.689131080622 -3.401882324 3 3.708408276140 -1.833684861860 -2.511824379 3 3.731734858880 -1.789989812830 2.508888827 3 2.732128568660 -0.630329148613 3.388286366 3 4.148148502600 -0.074161680964 2.492221519 3 0.658191656841 2.172714999380 0.803408304 3 -0.658191656841 -2.172714999380 0.803408304 3 -0.744861056140 -2.158346265240 -0.765559633 3 END

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Questions on EXAFS
by Rajasekaran S 08 Jul '08

08 Jul '08

I have a couple of questions on the use of EXAFS: 1. How sensitive is EXAFS/XANES in determining ~ couple of ppm (up to 100ppm) of halogen content in solid content? 2. Also, are there lab-scale EXAFS/XANES equipments available towards this? Anyone working on lab-scale equipments? Thanks Raja

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reply to: RMULTIPLIER-Card (edge shifts/bond lengths)
by grant bunker 05 Jul '08

05 Jul '08

RE the effect of bond length on edges: this physical effect is normal and has been known for many decades. Although the XANES is a composite of mu_zero, single scattering, and multiple scattering, there is an underlying simple effect of bond length. Broad features on K-edges (which are dominated by mu_zero and single scattering) shift approximately as delta E ~ k^2 ~ 1/r^2, where r is the average nearest neighbor bond length, simply from the phase advance in the single scattering component. The phases of the higher frequency oscillations from multiple scattering advance more rapidly when the bond length is increased. L edges are a bit different because there are often bound states near the fermi level that have to be accounted for. I studied this in my thesis quite a while ago (gb thesis 1984) in the pre-FEFF era. Theoretically, by freezing the charge densities of the atoms, changing the bond lengths (and other geometrical parameters), and then calculating the XANES in both single scattering and multiple scattering approximations shows that it is primarily a geometrical effect, for the reason I outlined above. It also is in accord with experiment as I showed with Mn oxides. A basic introduction can be found here: http://gbxafs.iit.edu/training/XANES_intro.pdf grant bunker On Jun 23, 2008, at 9:34 AM, ifeffit-request(a)millenia.cars.aps.anl.gov wrote: > Send Ifeffit mailing list submissions to > ifeffit(a)millenia.cars.aps.anl.gov > > To subscribe or unsubscribe via the World Wide Web, visit > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > or, via email, send a message with subject or body 'help' to > ifeffit-request(a)millenia.cars.aps.anl.gov > > You can reach the person managing the list at > ifeffit-owner(a)millenia.cars.aps.anl.gov > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Ifeffit digest..." > > > Today's Topics: > > 1. RMULTIPLIER-Card (s440697(a)stud.uni-goettingen.de) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Mon, 23 Jun 2008 16:33:50 +0200 (CEST) > From: s440697(a)stud.uni-goettingen.de > Subject: [Ifeffit] RMULTIPLIER-Card > To: ifeffit(a)millenia.cars.aps.anl.gov > Message-ID: > <53054.134.76.41.165.1214231630.squirrel(a)webmail.stud.uni-goettingen.de > > > > Content-Type: text/plain; charset="iso-8859-1" > > Hi, > I have a question concerning the RMULTIPLIER-Card in XANES- > Calculations. I > made some calculations with different rmult values (1.00, 1.01, 1.05, > 1.10) and found a shift of the absorption-edge or rather the slope > of the > peak. I attached the diagram of this calculation (Sulfur-K-edge of > gypsum). > > My question is, what could be a physical reason for this behaviour? > With > this Parameter one change the interatomic disctances. Hence the > interference phenomena and the curve progression should be change, > too. Is > this right? > > > > Thanks for your help. > > Have a nice day, > Eckhard > > PS: the same behaviour occurs in a inverse sense for rmult < 1 > > --------------------------------- > Eckhard Bosman > e.bosman(a)stud.uni-goettingen.de > +49 (0)551-39-14441 > Raum: E0.104 > Institut f?r R?ntgenphysik > Friedrich-Hund-Platz 1 > 37077 G?ttingen > Germany >

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Re: [Ifeffit] Ifeffit Digest, Vol 64, Issue 12
by joshua jason kas 24 Jun '08

24 Jun '08

Hi Eckhard, You are right that the curves change because of quantum interference due to scattering of the photoelectron with it's neighbors. Also the edge can shift because you are performing an expansion of the system which will change the potentials, DOS, and fermi level. Cheers, Josh Kas On Mon, 23 Jun 2008, ifeffit-request(a)millenia.cars.aps.anl.gov wrote: > Send Ifeffit mailing list submissions to > ifeffit(a)millenia.cars.aps.anl.gov > > To subscribe or unsubscribe via the World Wide Web, visit > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > or, via email, send a message with subject or body 'help' to > ifeffit-request(a)millenia.cars.aps.anl.gov > > You can reach the person managing the list at > ifeffit-owner(a)millenia.cars.aps.anl.gov > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Ifeffit digest..." > > > Today's Topics: > > 1. RMULTIPLIER-Card (s440697(a)stud.uni-goettingen.de) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Mon, 23 Jun 2008 16:33:50 +0200 (CEST) > From: s440697(a)stud.uni-goettingen.de > Subject: [Ifeffit] RMULTIPLIER-Card > To: ifeffit(a)millenia.cars.aps.anl.gov > Message-ID: > <53054.134.76.41.165.1214231630.squirrel(a)webmail.stud.uni-goettingen.de> > > Content-Type: text/plain; charset="iso-8859-1" > > Hi, > I have a question concerning the RMULTIPLIER-Card in XANES-Calculations. I > made some calculations with different rmult values (1.00, 1.01, 1.05, > 1.10) and found a shift of the absorption-edge or rather the slope of the > peak. I attached the diagram of this calculation (Sulfur-K-edge of > gypsum). > > My question is, what could be a physical reason for this behaviour? With > this Parameter one change the interatomic disctances. Hence the > interference phenomena and the curve progression should be change, too. Is > this right? > > > > Thanks for your help. > > Have a nice day, > Eckhard > > PS: the same behaviour occurs in a inverse sense for rmult < 1 > > --------------------------------- > Eckhard Bosman > e.bosman(a)stud.uni-goettingen.de > +49 (0)551-39-14441 > Raum: E0.104 > Institut f?r R?ntgenphysik > Friedrich-Hund-Platz 1 > 37077 G?ttingen > Germany >

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RMULTIPLIER-Card
by s440697＠stud.uni-goettingen.de 23 Jun '08

23 Jun '08

Hi, I have a question concerning the RMULTIPLIER-Card in XANES-Calculations. I made some calculations with different rmult values (1.00, 1.01, 1.05, 1.10) and found a shift of the absorption-edge or rather the slope of the peak. I attached the diagram of this calculation (Sulfur-K-edge of gypsum). My question is, what could be a physical reason for this behaviour? With this Parameter one change the interatomic disctances. Hence the interference phenomena and the curve progression should be change, too. Is this right? Thanks for your help. Have a nice day, Eckhard PS: the same behaviour occurs in a inverse sense for rmult < 1 --------------------------------- Eckhard Bosman e.bosman(a)stud.uni-goettingen.de +49 (0)551-39-14441 Raum: E0.104 Institut für Röntgenphysik Friedrich-Hund-Platz 1 37077 Göttingen Germany

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Re: [Ifeffit] FMS + SCF Card
by joshua jason kas 19 Jun '08

19 Jun '08

> Hello, > I have some questions concerning the FMS and SCF Card in XANES-Calculations. > > I have always used the same value for lfms1 (SCF-Card) and lfms2 > (FMS-Card). Does it make sense to use different values in the same > feff.inp (for example lfms1 = 0 and lfms2 = 1)? I don't think so. > > There is the lfms2 parameter in the FMS-Card and the description in the > FEFF manual for lfms2 = 0 (appropriate for solids): "With the default > value of 0, the FMS is calculated for a cluster of size rfms around each > representative unique potential." My question is, what does it mean "each > representative unique potential"? Every potential, which is defined in the > POTENTIAL Card? I.e. with 4 potentials in the POTENTIAL Card, the FMS is > done for each of these 4 potentials? Or does it mean, the FMS is done for > really every potential of every atom? Hi Eckhard, The SCF with lfms1 = 0, works in the following manner. 1) Representative atoms are chosen for each potential type defined in the POTENTIAL card. These are chosen to be the closest atoms of that type to the absorbing atom. 2) FMS is performed for each representative atom (including the absorber) with FMS radius measured from that representative atom. So, to answer your questions, 1) lfms2 does not do anything unless you set the second value of the PRINT card to 3 or greater, and then it only changes the way that the Mulliken counts and the output in ratio.dat are calculated, not xmu.dat (the final spectrum). 2) With 4 potentials in the POTENTIAL Card, the FMS is done for each of these 4 potentials NOT for each atom in the cluster. The density of states is then calculated inside the norman radius centered about each of the representative atoms, and is assumed to be the same for all other atoms of that type. Cheers, Josh Kas > > Thanks for your help and time. > > sincerely yours, > Eckhard > > > > --------------------------------- > Eckhard Bosman > e.bosman(a)stud.uni-goettingen.de > +49 (0)551-39-14441 > Raum: E0.104 > Institut f?r R?ntgenphysik > Friedrich-Hund-Platz 1 > 37077 G?ttingen > Germany > > > > ------------------------------ > > _______________________________________________ > Ifeffit mailing list > Ifeffit(a)millenia.cars.aps.anl.gov > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > > > End of Ifeffit Digest, Vol 64, Issue 10 > *************************************** >

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FMS + SCF Card
by s440697＠stud.uni-goettingen.de 18 Jun '08

18 Jun '08

Hello, I have some questions concerning the FMS and SCF Card in XANES-Calculations. I have always used the same value for lfms1 (SCF-Card) and lfms2 (FMS-Card). Does it make sense to use different values in the same feff.inp (for example lfms1 = 0 and lfms2 = 1)? I don't think so. There is the lfms2 parameter in the FMS-Card and the description in the FEFF manual for lfms2 = 0 (appropriate for solids): "With the default value of 0, the FMS is calculated for a cluster of size rfms around each representative unique potential." My question is, what does it mean "each representative unique potential"? Every potential, which is defined in the POTENTIAL Card? I.e. with 4 potentials in the POTENTIAL Card, the FMS is done for each of these 4 potentials? Or does it mean, the FMS is done for really every potential of every atom? Thanks for your help and time. sincerely yours, Eckhard --------------------------------- Eckhard Bosman e.bosman(a)stud.uni-goettingen.de +49 (0)551-39-14441 Raum: E0.104 Institut für Röntgenphysik Friedrich-Hund-Platz 1 37077 Göttingen Germany

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Re: [Ifeffit] Fwd: Feff calc
by joshua jason kas 12 Jun '08

12 Jun '08

Hi Gemma, This error basically comes from the fact that you have two very different types of oxygen atoms in your system, but only one potential. In this case the oxygen potential and muffin tin radius is being defined by the oxygen that is bonded directly to the Rh atom. This gives a relatively large muffin tin radius which, when used at the other oxygen sites, overlaps too much with the carbon muffin tins. The way to fix this is to give the two types of oxygens different potentials, i.e. POTENTIALS * ipot Z element 0 45 Rh 1 17 Cl 2 6 C 3 8 O 4 8 O ATOMS 0.000000 0.000000 0.000000 0 Rh1 0.000000 1 0.066250 -1.715140 -0.175300 2 C1_1 1.725348 2 1.699390 0.099230 -0.398490 2 C2_1 1.748304 3 -0.109490 2.041000 0.145210 3 O3_1 2.049086 4 -2.233040 -0.277590 0.571930 1 Cl1_1 2.321773 5 0.063490 -2.904610 -0.348340 4 O1_1 2.926112 6 2.880780 0.195790 -0.586340 4 O2_1 2.946357 7 -3.609490 2.682000 -4.216430 3 O3_2 6.164400 8 -6.320060 0.195790 1.175470 3 O2_2 6.431425 9 -1.485940 5.000590 -4.643160 1 Cl1_2 6.983756 10 END The above input file runs, but I would be a bit concerned about the last three atoms in the list, since they so far away from everything else. Are they really supposed to be there? Cheers, Josh Kas On Sat, 7 Jun 2008, John J. Rehr wrote: > Hi Josh, > > Are you familiar with this error msg? If not, could you check it > out? It comes up fairly often. > > Thanks. > J. > > ---------- Forwarded message ---------- > Date: Thu, 5 Jun 2008 09:33:40 -0400 > From: Bruce Ravel <bravel(a)bnl.gov> > To: XAFS Analysis Using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov>, > Gemma Guilera <gguilera(a)cells.es> > Subject: [Ifeffit] Fwd: Feff calc > > > Hi Gemma, > > I don't know what that error message from Feff means either, so I am > forwarding this along to the Ifeffit mailing list in hopes that > someone else -- maybe someone from John's group -- can explain. > > If I had to guess, I would say that there was a problem constructing > the muffin tins either because the atom list is so short or because > the atoms are too far apart. The muffin tin algorithm does presume > that the atoms will not be separated by unphysically large distances, > as the last three atoms in your list are. > > It would seem that you are using some version of Feff8 -- is that > correct? It woul have been helpful had you identified the version of > Feff you are using and had you captured the screen output from Feff to > a file. It usually helps you receive the answer you are looking for > if you provide as much context as possible. > > B > > > > ---------- Forwarded Message ---------- > > Subject: Feff calc > Date: Thursday 05 June 2008 > From: "Gemma Guilera" <gguilera(a)cells.es> > To: bravel(a)anl.gov > > Dear Bruce, > > > I was trying to run a FEFF calculation (herein attached) and I got a message > telling me to ask you to INCREASE NOVP. > > To be honest, I don't know what is this and why it could not run (maybe > there is something wrong on the feff.inp file or maybe it is correct that I > need to increase such 'NOVP'), but here I am. > > I would be really grateful if you could give me a hand so I can continue > with my calculations. > > > > Thanks a lot and have a nice day, > > Gemma > > > > > * This feff6 input file was generated by Atoms 3.0.1 > * Atoms written by and copyright (c) Bruce Ravel, 1998-2001 > > * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * > * total mu*x=1: 500.60 microns, unit edge step: 622.91 microns > * specific gravity = 0.620 > * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * > * Normalization correction: 0.00020 ang^2 > * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * > > * ----------------------------------------------------------------- > * The following crystallographic data were used: > * > * title [Rh(CO)2ClO] > * space = P 21/c > * a = 9.3680 b = 13.410 c = 18.2710 > * alpha = 90.0 beta = 100.840 gamma = 90.0 > * core = Rh1 edge = K > * atoms > * ! elem x y z tag occ > * Cl -0.04060 0.19680 0.13880 Cl1 1.00000 > * C 0.20930 0.30400 0.12200 C1 1.00000 > * C 0.38680 0.16870 0.12690 C2 1.00000 > * O 0.20900 0.39270 0.11250 O1 1.00000 > * O 0.51520 0.16150 0.12900 O2 1.00000 > * O 0.19020 0.02390 0.13770 O3 1.00000 > * Rh 0.20210 0.17610 0.13090 Rh1 1.00000 > * ----------------------------------------------------------------- > > > TITLE [Rh(CO)2ClO] > > * Rh K edge (23220.0 eV), second number is S0^2 > EDGE K > S02 1.0 > > * pot xsph fms paths genfmt ff2chi > CONTROL 1 1 1 1 1 1 > PRINT 1 0 0 0 0 3 > > *** ixc=0 means to use Hedin-Lundqvist > * ixc [ Vr Vi ] > EXCHANGE 0 > > * r_scf [ l_scf n_scf ca ] > SCF 4.0 1 > > > RMAX 7.0 > EXAFS > > > POTENTIALS > * ipot Z element > 0 45 Rh > 1 17 Cl > 2 6 C > 3 8 O > > > ATOMS * this list contains 10 atoms > * x y z ipot tag distance > 0.00000 0.00000 0.00000 0 Rh1 0.00000 > 0.06625 -1.71514 -0.17530 2 C1_1 1.72535 > 1.69939 0.09923 -0.39849 2 C2_1 1.74830 > -0.10949 2.04100 0.14521 3 O3_1 2.04909 > -2.23304 -0.27759 0.57193 1 Cl1_1 2.32177 > 0.06349 -2.90461 -0.34834 3 O1_1 2.92611 > 2.88078 0.19579 -0.58634 3 O2_1 2.94636 > -3.60949 2.68200 -4.21643 3 O3_2 6.16440 > -6.32006 0.19579 1.17547 3 O2_2 6.43142 > -1.48594 5.00059 -4.64316 1 Cl1_2 6.98376 > END > > > > > ------------------------------------------------------- > > -- > Bruce Ravel ------------------------------------ bravel(a)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/ > > > _______________________________________________ > Ifeffit mailing list > Ifeffit(a)millenia.cars.aps.anl.gov > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit >

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RE Ifeffit Digest, Vol 64, Issue 4
by marie-helene.tuilier＠uha.fr 11 Jun '08

11 Jun '08

Subject : Re: Titanium Oxide reference spectra Hello Carlo If it is of use to you, I have Ti K-edge spectra of in Ti1-xAlxN films nitrides, with the typical evolution of the prepeak from cubic (octahedral) to hexagonal (tetrahedral) Ti environment. Marie-Hélène Tuilier Université de Haute Alsace, Laboratoire Mécanique, Matériaux et Procédés de Fabrication IUT de Mulhouse, 61 rue Albert Camus, F-68093 Mulhouse Cedex Tel : 33 (0)3 89 33 75 16 Fax : 33 (0)3 89 33 75 05 http://www.mmpf.uha.fr/ ifeffit-request(a)millenia.cars.aps.anl.gov Envoyé par : ifeffit-bounces(a)millenia.cars.aps.anl.gov 10/06/08 17:42 Veuillez répondre à ifeffit(a)millenia.cars.aps.anl.gov A ifeffit(a)millenia.cars.aps.anl.gov cc Objet Ifeffit Digest, Vol 64, Issue 4 Send Ifeffit mailing list submissions to ifeffit(a)millenia.cars.aps.anl.gov To subscribe or unsubscribe via the World Wide Web, visit http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit or, via email, send a message with subject or body 'help' to ifeffit-request(a)millenia.cars.aps.anl.gov You can reach the person managing the list at ifeffit-owner(a)millenia.cars.aps.anl.gov When replying, please edit your Subject line so it is more specific than "Re: Contents of Ifeffit digest..." Today's Topics: 1. Titanium Oxide reference spectra (Carlo Segre) 2. Re: Titanium Oxide reference spectra (Bruce Ravel) 3. Re: Titanium Oxide reference spectra (Benjamin Marchetti) 4. Re: Titanium Oxide reference spectra (Scott Calvin) 5. Re: Titanium Oxide reference spectra (Benjamin Marchetti) ---------------------------------------------------------------------- Message: 1 Date: Tue, 10 Jun 2008 09:31:06 -0500 (CDT) From: Carlo Segre <segre(a)iit.edu> Subject: [Ifeffit] Titanium Oxide reference spectra To: IFEFFIT Mailing List <ifeffit(a)millenia.cars.aps.anl.gov> Message-ID: <alpine.DEB.1.10.0806100929490.11904(a)oxide.phys.iit.edu> Content-Type: TEXT/PLAIN; format=flowed; charset=US-ASCII Hi All: I am in need of various Ti-O reference spectra. Does anyone have any such available? Thanks, Carlo -- Carlo U. Segre -- Professor of Physics Associate Dean for Special Projects, Graduate College Illinois Institute of Technology Voice: 312.567.3498 Fax: 312.567.3494 segre(a)iit.edu http://www.iit.edu/~segre segre(a)debian.org ------------------------------ Message: 2 Date: Tue, 10 Jun 2008 10:40:57 -0400 From: Bruce Ravel <bravel(a)bnl.gov> Subject: Re: [Ifeffit] Titanium Oxide reference spectra To: Carlo Segre <segre(a)iit.edu>, XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> Message-ID: <200806101040.57281.bravel(a)bnl.gov> Content-Type: text/plain; charset="iso-8859-1" On Tuesday 10 June 2008 10:31:06 Carlo Segre wrote: > Hi All: > > I am in need of various Ti-O reference spectra. Does anyone have any such > available? Hey Carlo, I have various titante perovskites (Eu, Ba, Pb) if those help. B -- Bruce Ravel ------------------------------------ bravel(a)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/ ------------------------------ Message: 3 Date: Tue, 10 Jun 2008 16:52:30 +0200 From: Benjamin Marchetti <b.marchetti(a)ipc.uni-stuttgart.de> Subject: Re: [Ifeffit] Titanium Oxide reference spectra To: Bruce Ravel <bravel(a)bnl.gov>, XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> Message-ID: <484E952E.4000602(a)ipc.uni-stuttgart.de> Content-Type: text/plain; charset=ISO-8859-1; format=flowed Bruce Ravel wrote: > On Tuesday 10 June 2008 10:31:06 Carlo Segre wrote: > >> Hi All: >> >> I am in need of various Ti-O reference spectra. Does anyone have any such >> available? >> > > Hey Carlo, > > I have various titante perovskites (Eu, Ba, Pb) if those help. > > B > > > Hi I have Anatase and Rutil Spektra. benjamin -- Benjamin Marchetti Universit?t Stuttgart Institut f?r Physikalische Chemie Arbeitskreis Prof. Dr. H. Bertagnolli Pfaffenwaldring 55 70569 Stuttgart (Vaihingen) Telefon: (+49) 0711-685-64472 Fax: (+49) 0711-685-64443 E-Mail: b.marchetti(a)ipc.uni-stuttgart.de ------------------------------ Message: 4 Date: Tue, 10 Jun 2008 11:10:18 -0400 From: Scott Calvin <SCalvin(a)slc.edu> Subject: Re: [Ifeffit] Titanium Oxide reference spectra To: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> Cc: Scott Calvin <SCalvin(a)slc.edu> Message-ID: <FA824BA6-BADE-4E9D-BD21-7ECBB6B65F95(a)slc.edu> Content-Type: text/plain; charset=US-ASCII; format=flowed; delsp=yes I also have anatase, although I haven't looked at it yet, so I can't vouch for it. If Benjamin knows his is good, go that route, but if you'd like a confirming spectrum, let me know. --Scott Calvin Sarah Lawrence College On Jun 10, 2008, at 10:31 AM, Carlo Segre wrote: > > Hi All: > > I am in need of various Ti-O reference spectra. Does anyone have > any such > available? > > Thanks, > > Carlo ------------------------------ Message: 5 Date: Tue, 10 Jun 2008 17:41:26 +0200 From: Benjamin Marchetti <b.marchetti(a)ipc.uni-stuttgart.de> Subject: Re: [Ifeffit] Titanium Oxide reference spectra To: ifeffit(a)millenia.cars.aps.anl.gov Message-ID: <484EA0A6.5020001(a)ipc.uni-stuttgart.de> Content-Type: text/plain; charset="iso-8859-1" Sure ..... I used them for prepeak analysis, so the data should be fine. benjamin -- Benjamin Marchetti Universit?t Stuttgart Institut f?r Physikalische Chemie Arbeitskreis Prof. Dr. H. Bertagnolli Pfaffenwaldring 55 70569 Stuttgart (Vaihingen) Telefon: (+49) 0711-685-64472 Fax: (+49) 0711-685-64443 E-Mail: b.marchetti(a)ipc.uni-stuttgart.de

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(no subject)
by Rajasekaran S 11 Jun '08

11 Jun '08

Can you please remove me from the d-list? Thanks Raja

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calculation using FEFF stop after 4 SCF interactions
by valmor 11 Jun '08

11 Jun '08

Dear FEFF users, I´m trying to calculate the XANES spectra of PbZr0.65Ti0.35O3 cubic phase. I obtained the FEFF.inp file from atoms using the crystallographic data that I founded on the literature. After starting the FEFF program (FEFF version 8.2), the calculation stopped after 4 SFC interactions and I could not identify where is the problem. >Could anyone help me please to solve this problem? I´m sending my FEFF.inp >file in attach >Thank you in advance, Regards Valmor Valmor Roberto Mastelaro Grupo Crescimento de Cristais e Materiais Cerâmicos Instituto de Física de São Carlos Universidade de São Paulo São Carlos - São Paulo Brazil Tel: 55 16 3373-9828 Fax: 55 16 3373-9824 e-mail alternativo: vmastelaro(a)gmail.com No virus found in this outgoing message. Checked by AVG. Version: 7.5.524 / Virus Database: 270.2.0/1494 - Release Date: 6/10/2008 7:22 AM

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Re: [Ifeffit] calculation using FEFF stop after 4 SCF interactions
by Bruce Ravel 11 Jun '08

11 Jun '08

On Wednesday 11 June 2008 08:06:06 you wrote: > I observed another interesting fact concerning my calculation with FEFF. > the feff.inp file that I obatined from ATOMS gives a strange stoichiometry > for my sample Pb1Zr0.65Ti0.35O3, it gives 8 for Pb atoms and not 1 as > expected. Valmor, Michel's observation about the value of FMS is certainly a good one. Is question #3 at http://cars9.uchicago.edu/iffwiki/FAQ/RunningFeff relevant? I also want to mention to you and to everyone else on the list that it is prudent to think hard about how to provide enough information so your question can be answered. This isn't just about me being fussy -- when you ask a question of the mailing list, presumably you need an answer. The person answering needs sufficient information to form that answer. The person asking needs an answer. No one benefits by a hasty question. So, please.... think hard about how to ask questions effectively. In this case showing us the feff.inp file was certainly a good start, but it would also be very useful to see what was written to the screen while feff was running. The original crystallographic data might also be helpful -- particularly in light of the observation about the odd stoichiometry. B -- Bruce Ravel ------------------------------------ bravel(a)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/

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Re: [Ifeffit] Ifeffit Digest, Vol 64, Issue 6
by Michel Jaouen 11 Jun '08

11 Jun '08

>Send Ifeffit mailing list submissions to > ifeffit(a)millenia.cars.aps.anl.gov > >To subscribe or unsubscribe via the World Wide Web, visit > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit >or, via email, send a message with subject or body 'help' to > ifeffit-request(a)millenia.cars.aps.anl.gov > >You can reach the person managing the list at > ifeffit-owner(a)millenia.cars.aps.anl.gov > >When replying, please edit your Subject line so it is more specific >than "Re: Contents of Ifeffit digest..." > > >Today's Topics: > > 1. calculation using FEFF stop after 4 SCF interactions (valmor) > Not too much surprising looking at your FMS card: you ask for a cluster which radius is 0! >---------------------------------------------------------------------- > >Message: 1 >Date: Tue, 10 Jun 2008 16:41:10 -0300 >From: valmor <valmor(a)ifsc.usp.br> >Subject: [Ifeffit] calculation using FEFF stop after 4 SCF > interactions >To: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> >Message-ID: <6.1.1.1.1.20080610164051.08a31c48(a)if.sc.usp.br> >Content-Type: text/plain; charset="iso-8859-1" > >Dear FEFF users, > > I?m trying to calculate the XANES spectra of PbZr0.65Ti0.35O3 >cubic phase. I obtained the FEFF.inp file from atoms using the >crystallographic data that I founded on the literature. > > After starting the FEFF program (FEFF version 8.2), the >calculation stopped after 4 SFC interactions and I could not identify where >is the problem. > >>Could anyone help me please to solve this problem? I?m sending my FEFF.inp >>file in attach > > >>Thank you in advance, > > >Regards > >Valmor > >

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Re: [Ifeffit] Titanium Oxide reference spectra
by Benjamin Marchetti 10 Jun '08

10 Jun '08

Sure ..... I used them for prepeak analysis, so the data should be fine. benjamin -- Benjamin Marchetti Universität Stuttgart Institut für Physikalische Chemie Arbeitskreis Prof. Dr. H. Bertagnolli Pfaffenwaldring 55 70569 Stuttgart (Vaihingen) Telefon: (+49) 0711-685-64472 Fax: (+49) 0711-685-64443 E-Mail: b.marchetti(a)ipc.uni-stuttgart.de #F is_rutil_ref #E 1114092519 #D Tue Apr 26 10:53:43 2005 #C optics User = xasuser #O0 Slit1Lft Slit1Rgt Slit1Top Slit1Btm Slit1HGap Slit1HOff Slit1VGap Slit1VOff #O1 Slit2Top Slit2Btm Slit2VGap Slit2VOff Slit3Lft Slit3Rgt Slit3Top Slit3Btm #O2 Slit3HGap Slit3HOff Slit3VGap Slit3VOff DCM_Bragg DCM_perp DCM_para PicoPitch #O3 PicoRoll Energy MirrUp MirrDnRgt MirrDnLft MirrHeight MirrPitch MirrRoll #O4 M3Down M3UpRgt M3UpLft M3Height M3Pitch M3Roll X_Fluo y_Sample #O5 GI_axis1 GI_axis2 GI_axis3 GI_axis4 GI_axis5 GI_axis6 PicoPitch_NF PicoRoll_NF #S 1 akscan E 4.966 1.5 #D Tue Apr 26 10:56:34 2005 #T 1.5 (Seconds) #G0 0 #G1 0 #G3 0 #G4 0 #H1 7 9 9 #H2 1016.8 1167.8 1742.6 #H3 611 669 611 669 611 669 611 669 611 669 #Q #P0 5.25 4.75 1.91875 -0.71875 10 -0.25 1.2 -1.31875 #P1 0.23375 0.76625 1 0.26625 5.36125 1.63875 8.992188 -7.992188 #P2 7 -1.86125 1 -8.4922 24.238791 16.450247 36.537341 70.236 #P3 -77.056 4.81598 12.6155 12.4064 12.3626 12.5 0.35 -0.219 #P4 0.250125 0.583325 -0.083075 0.25 0 -0.87 240 33 #P5 7.085 0 0.25 0 1.448 1.478 38.5 -32.3 #N 36 #L Energy Epoch Ioni1 Ioni2 Ioni3 FluoW_1 FluoW_2 FluoW_3 FluoW_4 FluoW_5 ICR_1 ICR_2 ICR_3 ICR_4 ICR_5 OCR_1 OCR_2 OCR_3 OCR_4 OCR_5 DEAD_1 DEAD_2 DEAD_3 DEAD_4 DEAD_5 FLUO Absorption Reference e-Current Time mono_angle BPM1_5 BPM1_6 Ref_abl Monitor Seconds 4.816 413276 325492 92178 19051 0 0 0 0 0 1.3528625 2.7052661 1.3526953 2.0292295 3.378561 2.0292938 2.0289496 2.0290429 1.3528197 1.3514244 0.045677653 0.028693469 0.03337221 0.042567468 0.02434557 0 1.2616164 1.5766019 136.87377 73.266035 24.238691 -1.223314 0.40330791 -2.9281587 2 1.5 4.82101 413279 325625 93873 19432 0 0 0 0 0 8.7926286 1.3526202 6.7632531 3.3831495 9.4616713 3.3817802 0.67631012 2.7053012 1.3532598 2.7033347 0.022475854 0.015659721 0.017877676 0.062831778 0.024755247 0 1.2438036 1.5750216 136.86477 1.2564321 24.211891 -1.2240249 0.40282703 -0.31542585 2 1.5 4.82604 413281 325575 95517 19797 0 0 0 0 0 3.3819861 5.4106961 6.7643126 6.0866495 6.0827793 2.0291917 2.029011 2.705725 2.0288832 2.7034574 0.030400406 0.021501724 0.035512385 0.015145531 0.03205156 0 1.2262886 1.5737738 136.85757 1.141247 24.185041 -1.223199 0.402857 -0.24806803 2 1.5 4.83103 413284 325718 97286 20190 0 0 0 0 0 7.4402667 8.1171883 10.147732 4.0578223 6.0830013 4.7347152 2.0292971 3.3825773 3.3815186 1.3517781 0.025370467 0.031970329 0.044385597 0.013036267 0.032430984 0 1.2083769 1.5724677 136.85097 1.168855 24.158441 -1.2230242 0.40320838 -0.2617574 2 1.5 4.83602 413287 325352 98897 20585 0 0 0 0 0 4.7360799 2.0287476 4.7346627 1.3526561 7.4339231 4.059497 2.7049968 1.3527608 0.67632805 1.3516224 0.059340507 0.010033363 0.029426244 0.021609605 0.030509154 0 1.1908288 1.5695162 136.84196 1.1436861 24.131941 -1.2240686 0.40346444 -0.5914654 2 1.5 4.84102 413289 325406 100651 20970 0 0 0 0 0 3.3818607 2.0289891 4.0584009 2.0297705 7.4350004 2.7054886 2.7053188 1.3528003 1.3531803 2.0277274 0.019961352 0.013794054 0.024154009 0.052096183 0.030162315 0 1.1734145 1.5685662 136.83476 1.1366351 24.105441 -1.2235326 0.40301932 -0.19000135 2 1.5 4.84603 413292 325486 102449 21415 0 0 0 0 0 5.4143888 1.353558 0.67676324 4.7379455 8.7914013 3.383993 0.676779 1.3535265 2.0305481 2.0287849 0.028362182 0.025439249 0.023111721 0.035967202 0.023905727 0 1.1559543 1.5652735 136.82456 1.1703441 24.078941 -1.2225756 0.40331565 -0.6572335 2 1.5 4.85102 413295 325459 104319 21848 0 0 0 0 0 6.0869343 7.4403573 8.7943678 3.3823073 10.813467 2.0289781 3.3819806 4.058939 3.3823073 3.3792085 0.01982478 0.03023812 0.044113559 0.039894136 0.028781402 0 1.137783 1.5633441 136.81856 1.1800511 24.052591 -1.2228654 0.40332907 -0.38664822 2 1.5 4.85603 413297 323541 105401 22130 0 0 0 0 0 4.0833637 10.208898 10.888905 3.4032561 5.4394667 3.4028031 0.68059323 2.7222262 2.0419537 0.67993334 0.023649524 0.028575579 0.023050773 0.037121377 0.018734284 0 1.1215537 1.560838 136.80896 1.1627879 24.026191 -1.2236638 0.4038145 -0.50023122 2 1.5 4.86102 413300 325414 107914 22694 0 0 0 0 0 4.056941 1.3523535 9.4663186 2.7057316 7.4318639 2.0284705 0.67617677 2.7046625 3.3821645 2.026872 0.026767475 0.029741761 0.028011286 0.067542357 0.027934834 0 1.1037636 1.559234 136.80416 1.1373429 23.999991 -1.2234888 0.4040572 -0.32142854 2 1.5 4.86602 413303 325412 109780 23166 0 0 0 0 0 6.7634177 6.087575 5.4110284 2.0288826 8.7856928 4.0580506 2.0291917 2.7055142 2.7051768 1.351645 0.021799337 0.029967773 0.027100737 0.014604653 0.025295227 0 1.0866137 1.5557927 136.79576 1.13134 23.973791 -1.2237787 0.40357178 -0.68827293 2 1.5 4.87103 413305 325421 111645 23591 0 0 0 0 0 3.3816119 2.0289907 7.4403352 4.0575742 5.4068433 2.7052895 1.3526605 2.7055764 4.7338366 1.3517108 0.019608335 0.020933633 0.03023803 0.01076377 0.03126764 0 1.0697955 1.5544589 136.79036 1.1688809 23.947591 -1.222663 0.4038145 -0.26622066 2 1.5 4.87603 413308 325500 113616 24083 0 0 0 0 0 2.0291005 7.4406331 9.469515 4.7341452 6.0821626 1.3527337 2.7056848 2.0291818 4.0578388 2.0273875 0.024991103 0.032970255 0.028858993 0.016038248 0.024132434 0 1.0525381 1.5513181 136.78196 1.1328709 23.921491 -1.2224605 0.4038145 -0.62815341 2 1.5 4.88103 413311 325328 115552 24560 0 0 0 0 0 4.7352943 4.0590708 8.1179 4.734459 4.731401 2.0294118 2.0295354 4.7354416 0.67635129 1.3518289 0.028510701 0.034543118 0.031513409 0.010846329 0.024596065 0 1.0351133 1.5486015 136.77356 1.137496 23.895441 -1.2237787 0.4040572 -0.54332045 2 1.5 4.88603 413313 325267 117532 25040 0 0 0 0 0 5.4096058 10.818372 9.466357 2.7048541 6.7564992 2.7048029 0.67614824 2.0285051 0.67621353 1.3512998 0.0365544 0.028740392 0.031714589 0.038365986 0.036524634 0 1.0179357 1.5462361 136.76516 1.130219 23.869491 -1.2238225 0.40380107 -0.47309022 2 1.5 4.89103 413316 325142 119453 25520 0 0 0 0 0 3.3817006 12.173194 8.7938729 4.0586974 7.4344939 2.7053605 3.3814427 4.7351623 2.0293487 2.7034523 0.021853368 0.014252962 0.038379498 0.038054925 0.031781327 0 1.001339 1.5434605 136.75796 1.1300302 23.843591 -1.2236638 0.40354494 -0.55511212 2 1.5 4.89603 413319 325243 121488 26012 0 0 0 0 0 6.7645213 1.3528585 8.7943012 2.7056518 6.7580663 2.0293564 0.67642925 4.0589082 3.3820648 2.7032265 0.032376873 0.029076832 0.037218692 0.026669444 0.018728683 0 0.9847571 1.5412575 136.74896 1.1727662 23.817691 -1.2237512 0.40355836 -0.44060153 2 1.5 4.90103 413321 325238 123466 26527 0 0 0 0 0 4.0585173 1.3526506 2.7057192 2.705616 7.4350004 2.7056782 2.0289759 3.382149 0.67640399 1.3518183 0.033024252 0.019013483 0.034430778 0.030644067 0.038159612 0 0.96859141 1.5378027 136.74296 1.137449 23.791891 -1.2250697 0.4038145 -0.69095803 2 1.5 4.90604 413324 325123 125533 27032 0 0 0 0 0 6.0867433 6.7637599 6.7647665 1.3530273 6.7582216 3.3815241 2.029128 3.3823833 2.0295409 1.3516443 0.014361483 0.024721025 0.039705769 0.04516953 0.023430852 0 0.9516349 1.5355473 136.73276 1.1300809 23.766141 -1.2244734 0.40359863 -0.45018154 2 1.5 4.91102 413326 325237 127655 27583 0 0 0 0 0 4.0568949 12.845448 2.7043596 3.3805263 4.7289641 1.3522983 2.7043048 3.3804495 4.0566316 1.3511326 0.031767747 0.021087961 0.023061699 0.02546799 0.0270682 0 0.93522283 1.5321317 136.72556 1.131227 23.740541 -1.2252721 0.4028436 -0.68587374 2 1.5 4.91602 413329 325131 129744 28116 0 0 0 0 0 6.0873032 0.67642485 8.116771 2.7051849 6.0832332 2.0291011 1.3528497 2.7055903 1.3525924 2.0277444 0.020772511 0.02923889 0.025235619 0.010277477 0.036971215 0 0.9186649 1.5292245 136.71956 1.132514 23.714891 -1.2239537 0.40261425 -0.58144054 2 1.5 4.91802 413332 323505 129954 28183 0 0 0 0 0 2.0426694 4.0855214 5.4483575 4.0871132 3.4022344 1.3617796 3.4046011 4.7673128 1.3623711 1.3608938 0.013887055 0.018189711 0.036707282 0.057267345 0.029766324 0 0.91203403 1.5284616 136.71056 1.00734 23.704691 -1.2231714 0.40238487 -0.38144325 2 1.5 4.92001 413334 325411 131657 28574 0 0 0 0 0 4.0585777 5.4113857 4.0588731 3.3827183 6.7584152 2.7057185 0.67642321 3.3823942 0.67654366 0.67584152 0.030672268 0.029698516 0.037948418 0.04755076 0.024242147 0 0.90488894 1.5277028 136.70396 1.0102539 23.694491 -1.2235925 0.40319361 -0.38127639 2 1.5 4.92201 413337 325299 132416 28788 0 0 0 0 0 7.4422803 10.825117 6.0896065 3.3829417 8.7892354 4.7359965 0.67656984 2.7064918 2.7063533 1.3521901 0.025323233 0.025133848 0.032871897 0.0279206 0.035710935 0 0.89879628 1.5259898 136.69736 1.0193899 23.684291 -1.2239099 0.4027348 -0.85649695 2 1.5 4.92402 413339 325333 133317 29026 0 0 0 0 0 5.4110709 0.6763974 6.7648745 2.7058912 7.4354708 2.7055354 1.3527948 3.3824373 3.382364 1.3519038 0.024450892 0.026425457 0.039652326 0.037677695 0.040755633 0 0.89211952 1.5245378 136.68956 1.0239279 23.674041 -1.2239537 0.40246519 -0.72242666 2 1.5 4.92603 413342 325273 134169 29218 0 0 0 0 0 2.7055501 5.4111412 8.7945344 2.705624 6.0826017 1.352775 0.67639264 2.7060106 2.029218 0.67584463 0.02858832 0.029156379 0.045439153 0.031211988 0.028484325 0 0.88556463 1.5243152 136.68236 1.0168529 23.663791 -1.2239811 0.40303126 -0.11071107 2 1.5 4.92801 413344 324985 134879 29414 0 0 0 0 0 5.4113461 1 10.145857 5.4104224 7.4333103 2.7056731 0.6763125 3.3819522 3.381514 2.0272664 0.035592816 0.019986633 0.031481657 0.018661306 0.018267922 0 0.87940095 1.5229073 136.67636 1.009778 23.653691 -1.2246922 0.40311174 -0.71106711 2 1.5 4.93001 413347 325268 135933 29670 0 0 0 0 0 3.3817994 0.67635897 2.02943 3.3819715 4.054922 2.0290797 1.3527179 2.7059066 3.3819715 0.67582033 0.024774518 0.024720403 0.042193164 0.030021722 0.025565335 0 0.87248734 1.5220257 136.67036 1.0108659 23.643491 -1.2235763 0.40259913 -0.44082288 2 1.5 4.93201 413349 324966 136642 29877 0 0 0 0 0 2.0312118 1.3541291 8.8024306 4.7403288 6.7654732 2.0312118 2.0311937 2.0313301 2.0315695 1.3530946 0.02507124 0.024177731 0.030946723 0.042562404 0.027621392 0 0.86635619 1.5202754 136.66016 1.0618598 23.633341 -1.222794 0.40313857 -0.87513483 2 1.5 4.93402 413352 324985 137596 30104 0 0 0 0 0 4.0580034 0.67642394 1.3527761 3.3832704 5.4071415 2.7053356 1.3528479 2.0291642 2.7066163 1.3517854 0.017418158 0.03064497 0.025343432 0.06456405 0.033133627 0 0.85945717 1.5196638 136.65296 1.017221 23.623141 -1.2232864 0.40292248 -0.30428423 2 1.5 4.93603 413354 325338 138570 30380 0 0 0 0 0 4.0579321 0.67633262 4.058581 4.0575336 4.731465 2.028966 1.3526652 1.3528603 1.3525112 0.67592357 0.01890522 0.020473991 0.034863412 0.0089786996 0.040483776 0 0.85348903 1.5175911 136.64816 1.051033 23.612941 -1.2233301 0.40292248 -1.0311871 2 1.5 4.93801 413357 325315 139473 30600 0 0 0 0 0 2.7065394 0.67659419 4.7365747 2.02991 4.7325065 1.3532697 1.3531884 2.0299606 1.3532733 2.0282171 0.035090329 0.029002776 0.03779594 0.035360888 0.032899207 0 0.84692291 1.516871 136.63916 1.0495172 23.602891 -1.2235326 0.40292248 -0.3636822 2 1.5 4.94001 413359 325004 140195 30795 0 0 0 0 0 4.7351008 6.7656544 3.3823311 2.0294245 6.0829486 1.3528859 2.0296963 2.0293987 1.3529496 2.0276495 0.023263057 0.041279339 0.026725632 0.027942961 0.021676464 0 0.84080318 1.515682 136.63076 1.052633 23.592741 -1.2233738 0.40317883 -0.59452685 2 1.5 4.94202 413362 325039 141075 31013 0 0 0 0 0 4.7346537 1.3526561 8.1171927 6.7626347 6.083271 3.3818955 2.0289842 2.7057309 2.0287904 0.675919 0.027398204 0.019878924 0.035377272 0.010358115 0.039835141 0 0.83465351 1.5148852 136.62536 1.0577941 23.582541 -1.2236638 0.40270635 -0.39640749 2 1.5 4.94402 413365 325012 141929 31256 0 0 0 0 0 2.7057031 2.7056745 6.7639283 0.67627701 3.3792862 3.3821288 3.3820932 4.058357 1.352554 0.67585724 0.03045577 0.029454948 0.025586987 0.0085191958 0.027296011 0 0.82853517 1.5131156 136.61636 1.0616789 23.572441 -1.2239099 0.40323252 -0.88480881 2 1.5 4.94602 413367 325143 142869 31471 0 0 0 0 0 4.7346781 0.67643913 1.3528471 2.7051695 6.0831871 3.3819129 1.3528783 2.0292707 2.0288771 1.3518194 0.027100899 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3.504817 6.1319004 2.1029421 1.5770554 2.803908 1.4019268 1.0511829 0.034790415 0.025225354 0.034250852 0.032344836 0.029171157 0 -0.41871294 1.6519786 129.91481 0.96236774 19.832341 -1.2279748 0.40082425 -0.91615987 2 5.8175311 5.83115 415807 1201829 1835922 353072 0 0 0 1 0 6.1214842 5.07243 7.5212936 3.6728967 7.5196289 3.8477901 1.399291 2.6237071 2.2736979 1.7487509 0.023744551 0.030501067 0.031920903 0.023912414 0.032340261 1.3441052e-06 -0.42370224 1.6486301 129.90041 0.97058726 19.820091 -1.2276591 0.40035232 -0.96777401 2 5.8233297 5.83458 415813 1202987 1860839 359840 0 0 0 0 0 3.6731066 5.9467198 5.2474112 4.1980999 6.8197684 1.5741886 1.7490352 3.1484467 3.3234957 2.0983903 0.027941614 0.024332484 0.030144864 0.034208636 0.024571937 0 -0.43621983 1.6431233 129.88121 0.96808467 19.807941 -1.2275887 0.40067486 -1.6054905 2 5.8291225 5.83805 415820 1203886 1868589 360994 0 0 0 0 0 3.6663995 5.5872324 4.0159683 4.5403433 6.2843535 1.920495 1.3968081 2.2698951 1.3970287 1.5710884 0.021091892 0.02713843 0.030762159 0.042932039 0.028437916 0 -0.43962894 1.6440775 129.86321 0.92717263 19.795691 -1.2280624 0.39973069 0.27501148 2 5.8349095 5.84149 415827 1204329 1878114 363974 0 0 0 0 0 5.4126386 6.1107354 8.3811395 2.0953535 6.6332129 2.6190187 1.571332 2.2698919 1.9207407 1.5710241 0.027278071 0.022257904 0.030615536 0.033890162 0.025045155 0 -0.44434552 1.6409409 129.84341 0.97189436 19.783541 -1.2280968 0.39950125 -0.91180744 2 5.8406908 5.84496 415834 1205932 1893317 367982 0 0 0 0 0 3.6604443 3.6604022 7.3210805 2.7886237 6.9707721 1.9173756 0.87152433 3.6605403 1.9171788 1.9169623 0.029085672 0.02790074 0.031699517 0.0188185 0.028765901 0 -0.45107761 1.6380516 129.82661 0.92936561 19.771291 -1.2282719 0.40055203 -0.83266627 2 5.8464663 5.84844 415841 1206776 1907664 371913 0 0 0 0 0 3.6601812 5.7517923 6.1004436 3.1378589 6.4477174 2.0915321 0.52289021 2.0915807 2.2662314 1.3941011 0.023662403 0.02502158 0.025997391 0.0415547 0.027134614 0 -0.45792712 1.6349748 129.81041 0.9586416 19.759041 -1.2275791 0.39960754 -0.88413575 2 5.8522362 5.85195 415847 1208177 1922802 376033 0 0 0 0 0 4.1756748 6.6121067 7.3081846 3.3058474 7.1325593 2.2618238 1.2180197 2.0880527 2.0879036 1.5656838 0.022911076 0.032283327 0.033215674 0.026056038 0.032554452 0 -0.46467089 1.6318619 129.79181 0.96491374 19.746691 -1.2277808 0.40091476 -0.88686873 2 5.8580004 5.85541 415854 1209031 1936764 379951 0 0 0 1 0 4.8635905 5.9061089 6.7748944 2.9527961 7.120468 3.8213925 1.9107999 2.6057286 2.2580206 1.2156897 0.02684559 0.032221904 0.035764427 0.0235184 0.03079145 1.0816036e-06 -0.47119933 1.6287315 129.77441 0.97338213 19.734541 -1.228114 0.3997139 -0.90472532 2 5.8637589 5.85892 415861 1209924 1951277 383903 0 1 0 0 0 5.2108305 6.6000033 4.6896272 4.1691032 6.7728844 3.1264983 2.0842116 2.0842788 1.910839 1.736637 0.029420944 0.023642095 0.026837138 0.03995761 0.034289124 2.6172443e-06 -0.47792648 1.6258494 129.75761 0.96246821 19.722241 -1.2281046 0.39997006 -0.82111924 2 5.8695118 5.86241 415868 1210913 1965470 387949 0 0 0 0 0 3.8148726 7.6291701 6.0689834 4.5084752 6.0676118 2.0808396 2.254073 2.0807943 2.0808347 1.2135224 0.034417941 0.026922552 0.032268471 0.034209919 0.032573027 0 -0.48435678 1.6226128 129.73781 0.97896495 19.709991 -1.2282799 0.40023954 -0.92739219 2 5.875259 5.86592 415875 1211723 1980181 392027 0 0 0 0 1 5.7221113 7.2823245 5.722072 4.3360299 7.2813564 2.9477543 1.9072755 3.1211302 2.601618 2.0803875 0.029183484 0.024246559 0.028497031 0.054485166 0.032151282 2.8884489e-06 -0.49114494 1.6196128 129.71921 0.96373641 19.697741 -1.2280342 0.40022623 -0.85469376 2 5.8810006 5.86945 415882 1212964 1995245 396105 0 0 0 0 0 4.5002443 6.0585879 5.8855612 3.6353652 6.230012 2.7693811 1.7310251 2.9427806 2.0773515 1.2113912 0.023789078 0.033147358 0.034400216 0.038982442 0.027403373 0 -0.4976999 1.6168428 129.70181 0.96357533 19.685391 -1.2284114 0.40075193 -0.78470751 2 5.8867367 5.87296 415888 1213958 2010151 400320 0 1 0 0 0 5.1842101 5.5292684 6.7390246 3.1105781 7.9464324 3.1105261 1.5551067 2.5919325 2.2465286 2.4184794 0.034983463 0.024964156 0.028363806 0.036690186 0.023445674 2.928895e-06 -0.50432375 1.6137009 129.68741 0.97123496 19.673141 -1.2287886 0.40009615 -0.89512987 2 5.8924671 5.87649 415895 1214613 2024208 404298 0 0 0 0 0 5.5296434 4.8382894 5.0113016 3.1108127 8.6380473 3.1104244 2.2463487 1.9008386 1.3825834 2.7641751 0.030499334 0.02742441 0.031722401 0.042985603 0.028496265 0 -0.51075301 1.6107816 129.66881 0.96937104 19.660841 -1.2303067 0.39951935 -0.82700658 2 5.898192 5.88002 415902 1216001 2039775 408653 0 1 0 0 0 5.5202603 5.8658206 6.3833089 4.1402552 8.7967931 2.9326383 1.2076689 2.7603498 2.2426383 2.0698337 0.025309718 0.034588304 0.033277572 0.026765316 0.034029112 3.9943576e-06 -0.5172719 1.6077284 129.65021 0.96707779 19.648541 -1.2309916 0.39903535 -0.86491803 2 5.9039113 5.88356 415909 1216822 2054858 412867 1 0 0 0 1 6.3823624 5.3471762 6.382834 4.484696 6.2085608 3.7949182 1.7248956 2.4151264 2.7598129 1.8970602 0.027604414 0.023672592 0.034971428 0.022934515 0.029046457 4.0717093e-06 -0.5239642 1.6048365 129.63161 0.93391988 19.636241 -1.2299647 0.39880656 -0.81691635 2 5.9096251 5.88712 415916 1218423 2071294 417529 0 0 0 0 0 5.6827793 3.6161784 6.888233 2.7549619 5.8534437 3.6163141 1.7219897 2.927499 1.7218512 1.3772809 0.031530034 0.027756487 0.031743506 0.019761777 0.026800419 0 -0.53061613 1.6015748 129.61361 0.97326677 19.623891 -1.2304918 0.39819927 -0.91621034 2 5.9153333 5.89066 415923 1219492 2086289 421766 0 0 0 0 0 5.6829101 4.1329939 8.4376757 3.4445301 6.3707458 2.7553503 0.8610404 2.582962 2.7556241 1.5496409 0.03309341 0.032335938 0.026159113 0.043002512 0.03864915 0 -0.53695251 1.5986915 129.59621 0.96648373 19.611591 -1.2313293 0.39850746 -0.81449096 2 5.9210361 5.89424 415930 1219861 2100745 426064 0 0 1 0 0 5.1571362 6.8756691 6.1885187 4.9848645 7.5623213 1.8909499 2.2345924 2.9223561 2.4064863 2.5780641 0.028629928 0.021164536 0.027901264 0.021281392 0.030877939 1.7359741e-06 -0.54355513 1.5954578 129.57701 0.96727168 19.599191 -1.2306212 0.39803635 -0.9032843 2 5.9267334 5.89781 415937 1221243 2116787 430717 0 0 0 1 0 5.6630742 8.2370117 4.4620007 4.6340345 6.8623676 3.2605579 2.2308573 2.059385 1.88794 0.85779595 0.028367932 0.026089622 0.03251281 0.041543706 0.020087808 2.0098747e-06 -0.55003018 1.5922034 129.55901 0.97499188 19.586841 -1.2314788 0.398142 -0.91158624 2 5.9324252 5.90137 415944 1222383 2132383 435026 0 1 0 3 0 4.1184917 5.3196947 5.4918214 3.4318816 5.8335353 2.2308497 1.3728244 2.7459107 1.7159408 0.85787283 0.025911157 0.025478824 0.034996941 0.020242834 0.030207416 8.0784828e-06 -0.5564379 1.5895896 129.54041 0.96254255 19.574541 -1.2306378 0.39815521 -0.73420697 2 5.9381115 5.90495 415950 1223413 2148549 439645 0 2 0 2 0 3.7688086 6.6811252 7.1954913 5.1397297 6.3376175 2.2270233 2.0557308 3.5977457 2.5698648 1.3702957 0.02703786 0.027880471 0.033881539 0.035710622 0.036305333 8.5825473e-06 -0.56314824 1.5865804 129.52241 0.96866956 19.562191 -1.2305679 0.39873229 -0.84055497 2 5.9437924 5.90857 415957 1224604 2164569 444274 0 0 0 0 0 5.8251323 4.7969285 5.8254449 3.0841641 6.5088474 2.9125662 2.3984642 3.2553957 2.0561094 0.85642729 0.029095466 0.024114712 0.034446182 0.037864878 0.02657527 0 -0.56960374 1.5835351 129.50681 0.97025511 19.549741 -1.2309884 0.39851645 -0.84126279 2 5.9494679 5.91214 415964 1225244 2178098 448789 0 0 0 0 0 5.6436203 4.9593697 6.4987107 3.0783472 7.3526554 3.5913947 2.2231657 2.7362992 2.2232507 1.3679359 0.028024377 0.024447676 0.027949155 0.028297934 0.033912137 0 -0.57531201 1.5796545 129.48761 0.97515199 19.537441 -1.2308309 0.39886465 -1.0870032 2 5.955138 5.91576 415971 1225782 2195508 453259 0 0 0 1 1 5.3017963 3.5911559 8.0383558 5.1302498 6.839076 2.736411 1.3680594 4.2757212 1.8810916 1.3678152 0.030739798 0.020091587 0.032586307 0.020625021 0.023471869 6.3039535e-06 -0.58283445 1.577705 129.46661 0.96944129 19.524991 -1.2311379 0.39919977 -0.53851547 2 5.9608027 5.91938 415978 1227432 2213470 458471 0 0 0 0 1 5.2925412 4.6097929 5.1220554 5.9752086 6.9987898 2.3901799 1.5365976 2.9024981 2.7315239 2.2191285 0.026304377 0.029765816 0.031008381 0.022269449 0.032817503 2.5694671e-06 -0.58963724 1.5744197 129.4522 0.97155992 19.512591 -1.2307788 0.39848575 -0.90756046 2 5.966462 5.92299 415985 1228277 2229095 463182 0 3 0 0 0 5.9755057 7.8536719 5.8052927 3.0733334 6.4869388 3.5853034 2.219516 2.7319025 1.5366667 1.5363802 0.027198763 0.029110404 0.036040121 0.034217224 0.036851543 8.6425005e-06 -0.5959833 1.5712309 129.4354 0.95906313 19.500191 -1.2298851 0.39906337 -0.8833163 2 5.9721159 5.9266 415992 1229263 2245776 468073 1 1 0 1 1 5.7949403 8.180974 7.8401765 5.1137171 6.6455684 3.238349 3.0678652 3.0678951 2.2159441 2.5559879 0.029762329 0.028303805 0.029305683 0.040237815 0.028202166 7.6174363e-06 -0.60263632 1.5681821 129.4168 0.96471748 19.487841 -1.2307966 0.39882089 -0.84453083 2 5.9777645 5.93026 415999 1230164 2261785 472851 0 0 0 1 0 6.1357547 7.3285474 7.8396527 3.9197066 7.8382116 3.5791903 2.045176 2.7268357 2.2154864 2.2151468 0.030586437 0.02691292 0.024513891 0.021460583 0.027499982 1.4382072e-06 -0.60900683 1.5651293 129.3976 0.96400615 19.475341 -1.2311038 0.39887389 -0.83411354 2 5.9834078 5.93389 416006 1230829 2277182 477470 0 0 3 0 1 4.4243857 6.8063668 6.9764087 3.0626833 7.1450074 2.5525302 1.5314325 2.5523446 1.5313416 2.0414307 0.031694611 0.026108043 0.02447493 0.020228866 0.023544592 9.5057884e-06 -0.61525079 1.5621927 129.3802 0.96449318 19.462941 -1.230499 0.39945178 -0.8089844 2 5.9890457 5.93754 416013 1232499 2295712 482747 0 0 0 1 0 4.585747 8.3230314 8.1531963 3.7367329 7.302176 2.8873222 2.378009 3.2273069 2.0382179 2.0378166 0.024776106 0.03378232 0.034087951 0.030087461 0.03251181 1.4874928e-06 -0.62199922 1.5593056 129.3604 0.97493663 19.450491 -1.2306746 0.39927555 -0.7909739 2 5.9946784 5.9412 416020 1233390 2311780 487589 1 1 0 2 0 4.7561708 5.7750442 5.2655677 3.7372361 5.2643859 2.8876751 1.1889797 2.3779983 2.5481155 1.1887323 0.030768581 0.02548406 0.027141409 0.037316492 0.027176053 7.6517039e-06 -0.62825131 1.5563002 129.3442 0.97336335 19.438041 -1.2303151 0.39934191 -0.82114084 2 6.0003057 #F is_anatas_ref #E 1114092519 #D Tue Apr 26 08:53:02 2005 #C optics User = xasuser #O0 Slit1Lft Slit1Rgt Slit1Top Slit1Btm Slit1HGap Slit1HOff Slit1VGap Slit1VOff #O1 Slit2Top Slit2Btm Slit2VGap Slit2VOff Slit3Lft Slit3Rgt Slit3Top Slit3Btm #O2 Slit3HGap Slit3HOff Slit3VGap Slit3VOff DCM_Bragg DCM_perp DCM_para PicoPitch #O3 PicoRoll Energy MirrUp MirrDnRgt MirrDnLft MirrHeight MirrPitch MirrRoll #O4 M3Down M3UpRgt M3UpLft M3Height M3Pitch M3Roll X_Fluo y_Sample #O5 GI_axis1 GI_axis2 GI_axis3 GI_axis4 GI_axis5 GI_axis6 PicoPitch_NF PicoRoll_NF #S 1 akscan E 4.966 2.0 #D Tue Apr 26 08:56:23 2005 #T 2 (Seconds) #G0 0 #G1 0 #G3 0 #G4 0 #H1 7 9 9 #H2 1015 1175.7 1740.6 #H3 611 669 611 669 611 669 611 669 611 669 #Q #P0 5.25 4.75 1.91875 -0.71875 10 -0.25 1.2 -1.31875 #P1 0.23375 0.76625 1 0.26625 5.36125 1.63875 8.992188 -7.992188 #P2 7 -1.86125 1 -8.4922 24.238791 16.450247 36.537341 70.236 #P3 -77.056 4.81598 12.6155 12.4064 12.3626 12.5 0.35 -0.219 #P4 0.250125 0.583325 -0.083075 0.25 0 -0.87 240 33 #P5 7.085 0 0.25 0 1.448 1.478 38.5 -32.3 #N 36 #L Energy Epoch Ioni1 Ioni2 Ioni3 FluoW_1 FluoW_2 FluoW_3 FluoW_4 FluoW_5 ICR_1 ICR_2 ICR_3 ICR_4 ICR_5 OCR_1 OCR_2 OCR_3 OCR_4 OCR_5 DEAD_1 DEAD_2 DEAD_3 DEAD_4 DEAD_5 FLUO Absorption Reference e-Current Time mono_angle BPM1_5 BPM1_6 Ref_abl Monitor Seconds 4.81599 406066 512370 190603 37270 0 0 0 0 0 3.0482136 2.5401191 7.1123523 1.5242889 6.092808 2.0321424 1.5240715 2.5401258 1.0161926 1.015468 0.02600349 0.023606205 0.02395156 0.03794938 0.027510444 0 0.98885429 1.632004 162.00651 73.203595 24.238741 -1.199903 0.41088386 -2.9984895 2 2 4.82102 406069 512786 194042 38051 0 0 0 0 0 6.6041594 2.0322535 4.5719887 1.5241672 4.5697981 4.5721104 1.5241901 2.5399937 2.5402786 0.50775535 0.0236666 0.033783789 0.020984935 0.03228043 0.0338445 0 0.97178397 1.6291473 161.99511 1.2102761 24.211841 -1.1982801 0.41044033 -0.56794276 2 2 4.82604 406072 512536 197293 38802 0 0 0 0 0 5.5867748 2.0316663 7.6181235 3.0475713 4.5681077 2.5394431 1.5237498 3.0472494 2.0317142 1.015135 0.029589822 0.035093706 0.026990174 0.037490216 0.027034718 0 0.95468102 1.6262181 161.97891 1.1317179 24.185041 -1.1997199 0.41022533 -0.58349075 2 2 4.83104 406075 512279 200656 39577 0 0 0 0 0 2.5401212 3.0484744 5.0798893 2.0319611 7.6159775 2.0320969 1.0161581 1.5239668 2.0319611 2.0309273 0.023260929 0.03417071 0.016373713 0.01653626 0.026596904 0 0.9372774 1.6233439 161.96151 1.1301711 24.158391 -1.2010341 0.4112626 -0.57485682 2 2 4.83603 406078 512302 204065 40369 0 0 0 0 0 5.5905058 9.1476261 8.6392912 4.5736327 8.126809 1.5246834 2.5410073 3.0491616 1.0163628 3.0475534 0.03127555 0.025971343 0.024487765 0.022170952 0.032434593 0 0.92047572 1.6203764 161.94891 1.13062 24.131891 -1.2020231 0.41077805 -0.59467952 2 2 4.84103 406082 512457 207621 41196 0 0 0 0 0 4.5723417 5.0803724 3.5560035 1.523951 6.0925878 2.5401898 1.5241117 2.032002 1.0159673 1.5231469 0.029273568 0.02905012 0.021858394 0.018526643 0.026535162 0 0.9035025 1.6173731 161.93511 1.1300828 24.105391 -1.2031079 0.41032072 -0.60065377 2 2 4.84603 406085 512435 211208 42033 0 0 0 0 0 5.0805542 8.1287248 4.5732395 4.0636035 6.6008852 3.5563879 2.0321812 3.556964 1.0159009 1.5232812 0.029538607 0.027506996 0.045710322 0.0088160736 0.032322563 0 0.88633044 1.6143884 161.92491 1.12958 24.078941 -1.2017468 0.41084628 -0.59694643 2 2 4.85102 406088 512781 215006 42936 0 0 0 0 0 5.0805769 8.1283448 10.161625 3.5562867 6.0926212 2.0322307 1.0160431 4.0646498 1.0160819 1.0154369 0.026959263 0.019807748 0.031469638 0.023607001 0.020892156 0 0.86918292 1.6109553 161.91411 1.1293309 24.052591 -1.2015741 0.4113719 -0.6879972 2 2 4.85603 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8.0790977 3.9759948 2.8216193 3.0781957 2.6937434 2.3083136 0.026982141 0.025084428 0.027187297 0.039163343 0.029439115 0 -0.98710161 1.5914551 149.15243 0.94360793 19.537391 -1.2148561 0.4139015 -1.0459451 2 7.940184 5.91576 409463 1880218 5088205 1038812 0 0 0 2 0 6.2845196 6.5412427 7.0542241 4.3607853 7.1817517 3.591154 2.8217125 4.1042759 2.949943 2.1801746 0.024858827 0.028090065 0.027284819 0.027100179 0.034177415 1.5724356e-06 -0.99553739 1.5888474 149.11343 0.93375714 19.524991 -1.2145075 0.41453785 -0.72436076 2 7.9477369 5.91936 409472 1882590 5128608 1050313 1 0 2 1 0 5.5083892 5.3796029 7.301838 4.8677773 7.6847978 4.0992664 2.4336299 3.2025605 3.2024851 2.4335193 0.031537861 0.018808533 0.031783747 0.029453016 0.030426493 3.9433706e-06 -1.0021858 1.5857461 149.08103 0.93095236 19.512641 -1.2148441 0.41459287 -0.86147256 2 7.9552826 5.92299 409481 1884156 5166373 1061422 0 0 0 1 0 5.6289591 5.8848456 7.2921099 4.0935467 7.0352423 3.8379267 1.9189714 2.9424303 2.5584667 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0.028895714 0.026687 8.3562904e-07 -1.0280119 1.5734476 148.95023 0.96354075 19.462991 -1.216892 0.41422427 -0.77622659 2 7.9853943 5.93753 409516 1888770 5314904 1105438 0 1 0 0 0 7.0092866 8.0285553 6.6274859 4.9702536 8.027752 4.4604551 2.5487477 3.5686463 3.0586176 2.5484927 0.027910939 0.024634054 0.035810114 0.028558162 0.030785337 1.667752e-06 -1.0345891 1.5702733 148.91723 0.92883368 19.450541 -1.2182248 0.41432059 -0.86728819 2 7.9929045 5.94118 409525 1890070 5354382 1117378 1 0 0 1 1 7.0095432 7.5182355 6.2448807 3.4410472 7.0078952 4.4606184 3.3131207 3.8233964 2.8038163 2.4209092 0.033623134 0.019094051 0.033867747 0.033582367 0.027604864 3.0122896e-06 -1.0413014 1.5669304 148.88183 0.92289647 19.438091 -1.2161417 0.41443073 -0.91586061 2 8.0004076

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Titanium Oxide reference spectra
by Carlo Segre 10 Jun '08

10 Jun '08

Hi All: I am in need of various Ti-O reference spectra. Does anyone have any such available? Thanks, Carlo -- Carlo U. Segre -- Professor of Physics Associate Dean for Special Projects, Graduate College Illinois Institute of Technology Voice: 312.567.3498 Fax: 312.567.3494 segre(a)iit.edu http://www.iit.edu/~segre segre(a)debian.org

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substructure of FEFF
by s440697＠stud.uni-goettingen.de 09 Jun '08

09 Jun '08

Hello, I have used FEFF 8.4 in my diploma-thesis and now I'm writing some \subsections about FEFF in order to give an overview of "the substructure" (or in other words the models, algorithms, theories,... whereupon FEFF bases) of FEFF. Can you give me some (3 or 4) catchwords regarding the most important modells of FEFF, so that I get a direction for further investigation? I'm a little bit confused with the several descriptions of FEFF and whereupon it's based on (for example some expressions/catchwords I found): ab initio self-consistent real space multiple scattering approach all-electron, real space relativistic Green's function formalism FMS based on LU or Lanczos algorithm high-order path expansion based on the Rehr-Albers MS-formalism Muffin-Tin Potential SCF Hartree-Fock method Dirac-Hara or Hedin-Lundquist exchange model ... In all papers I found, the authors refer to FEFF shortly. Is there a paper directly about FEFF? I hope you understand my request. Thank you very much for your help and time. sincerely yours, Eckhard --------------------------------- Eckhard Bosman e.bosman(a)stud.uni-goettingen.de +49 (0)551-39-14441 Raum: E0.104 Institut für Röntgenphysik Friedrich-Hund-Platz 1 37077 Göttingen Germany

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Linear combination analysis
by Cammelli Sebastiano 05 Jun '08

05 Jun '08

Dear I study a binary alloy (Fe98.7Cu1.3) where a phase change from bcc to fcc is evident (at the Cu K edge of course) and it depends on the annealing time. I have 4 samples A,B,C,D, where the A shows a perfect bcc structure, while the D a clear fcc structure. B and C have structure that is a mix between the fcc and bcc. I found very interesting to perform some linear fit simulations using the A and D of the XANES and EXAFS of the samples B and C. so for instance it is possible to get the xanes of the B sample as linear combinations of A and D according to BXANES = x*AXANES+(1-x)*DXANES and for the EXAFS BEXAFS = y*AEXAFS+(1-y)*DEXAFS The simulations work perfectly but: 1- Of course I expect that x=y (am I wrong?). but this is not true according to the values that the linear fit provide me. There is a small but significant difference as x=48±2% and y=44±2%. Does this difference have any physical meaning? Is the error a bit too small (so should I increase it?) 2- For the sample C, I got an amazing simulation adding some noise (0.001), but when I try to export the data (operation: "Write a report") I cannot get the data corrected with the noise (I can get only 6 columns: k, data, fit, residual, sample D, sample A). Is there any way to get the data from the data+noise curve? Best regards Sebastiano Cammelli

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Fwd: Feff calc
by Bruce Ravel 05 Jun '08

05 Jun '08

Hi Gemma, I don't know what that error message from Feff means either, so I am forwarding this along to the Ifeffit mailing list in hopes that someone else -- maybe someone from John's group -- can explain. If I had to guess, I would say that there was a problem constructing the muffin tins either because the atom list is so short or because the atoms are too far apart. The muffin tin algorithm does presume that the atoms will not be separated by unphysically large distances, as the last three atoms in your list are. It would seem that you are using some version of Feff8 -- is that correct? It woul have been helpful had you identified the version of Feff you are using and had you captured the screen output from Feff to a file. It usually helps you receive the answer you are looking for if you provide as much context as possible. B ---------- Forwarded Message ---------- Subject: Feff calc Date: Thursday 05 June 2008 From: "Gemma Guilera" <gguilera(a)cells.es> To: bravel(a)anl.gov Dear Bruce, I was trying to run a FEFF calculation (herein attached) and I got a message telling me to ask you to INCREASE NOVP. To be honest, I don't know what is this and why it could not run (maybe there is something wrong on the feff.inp file or maybe it is correct that I need to increase such 'NOVP'), but here I am. I would be really grateful if you could give me a hand so I can continue with my calculations. Thanks a lot and have a nice day, Gemma * This feff6 input file was generated by Atoms 3.0.1 * Atoms written by and copyright (c) Bruce Ravel, 1998-2001 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * * total mu*x=1: 500.60 microns, unit edge step: 622.91 microns * specific gravity = 0.620 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * * Normalization correction: 0.00020 ang^2 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * * ----------------------------------------------------------------- * The following crystallographic data were used: * * title [Rh(CO)2ClO] * space = P 21/c * a = 9.3680 b = 13.410 c = 18.2710 * alpha = 90.0 beta = 100.840 gamma = 90.0 * core = Rh1 edge = K * atoms * ! elem x y z tag occ * Cl -0.04060 0.19680 0.13880 Cl1 1.00000 * C 0.20930 0.30400 0.12200 C1 1.00000 * C 0.38680 0.16870 0.12690 C2 1.00000 * O 0.20900 0.39270 0.11250 O1 1.00000 * O 0.51520 0.16150 0.12900 O2 1.00000 * O 0.19020 0.02390 0.13770 O3 1.00000 * Rh 0.20210 0.17610 0.13090 Rh1 1.00000 * ----------------------------------------------------------------- TITLE [Rh(CO)2ClO] * Rh K edge (23220.0 eV), second number is S0^2 EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 3 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 * r_scf [ l_scf n_scf ca ] SCF 4.0 1 RMAX 7.0 EXAFS POTENTIALS * ipot Z element 0 45 Rh 1 17 Cl 2 6 C 3 8 O ATOMS * this list contains 10 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 Rh1 0.00000 0.06625 -1.71514 -0.17530 2 C1_1 1.72535 1.69939 0.09923 -0.39849 2 C2_1 1.74830 -0.10949 2.04100 0.14521 3 O3_1 2.04909 -2.23304 -0.27759 0.57193 1 Cl1_1 2.32177 0.06349 -2.90461 -0.34834 3 O1_1 2.92611 2.88078 0.19579 -0.58634 3 O2_1 2.94636 -3.60949 2.68200 -4.21643 3 O3_2 6.16440 -6.32006 0.19579 1.17547 3 O2_2 6.43142 -1.48594 5.00059 -4.64316 1 Cl1_2 6.98376 END ------------------------------------------------------- -- Bruce Ravel ------------------------------------ bravel(a)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/

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Phase transformation and space group
by 益豪 29 May '08

29 May '08

To Dear authors: We have complex perovskites, the series of La(2-x)/3 Nax Mg0.5 W0.5 O3 where x=0,0.1,0.2,0.3,0.4,0.5. I would like to fit the EXAFS data, and according as ICSD to build the atom list by using TkAtoms. However these samples might have phase transformation with the increase in x-value. First, I use the same structure which the x=0 atom coordinates from ICSD to fit the data of x=0-0.2, and use the x=0.5 atom coordinates to fit the data of x=0.3-0.5. But the trend of the distance between the central atom(W) and the six neighboring oxygen atoms with Na concentration is very strange! The distance of O-W with x=0-0.2 is increasing, x=0.2-0.3 is decreasing, and x=0.3-0.5 is increasing. I conjecture that the result is so strange because we use the different space group. I would like to ask how to choose the atom coordinates x=0 and x=0.5 from ICSD to build the theoretical model of x=0.1-0.4. Thanks for your time and help! Yi-Hao, Chang ______________________________________________________________________________________________________ 付費才容量無上限？Yahoo!奇摩電子信箱2.0免費給你，信件永遠不必刪！ http://tw.mg0.mail.yahoo.com/dc/landing

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Re: [Ifeffit] Ifeffit Digest, Vol 63, Issue 13
by Pooja Gupta 29 May '08

29 May '08

On 5/28/08, ifeffit-request(a)millenia.cars.aps.anl.gov < ifeffit-request(a)millenia.cars.aps.anl.gov> wrote: > > Send Ifeffit mailing list submissions to > ifeffit(a)millenia.cars.aps.anl.gov > > To subscribe or unsubscribe via the World Wide Web, visit > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > or, via email, send a message with subject or body 'help' to > ifeffit-request(a)millenia.cars.aps.anl.gov > > You can reach the person managing the list at > ifeffit-owner(a)millenia.cars.aps.anl.gov > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Ifeffit digest..." > > > Today's Topics: > > 1. Re: IXAFS for Mac OSX - Problem launching Artemis > (Dean Hesterberg) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Wed, 28 May 2008 10:27:58 -0400 > From: Dean Hesterberg <sscdlh(a)unity.ncsu.edu> > Subject: Re: [Ifeffit] IXAFS for Mac OSX - Problem launching Artemis > To: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> > Message-ID: <BE32E4C8-D3F7-4570-B3FB-065A114A828D(a)unity.ncsu.edu> > Content-Type: text/plain; charset="utf-8" > > Hi Jeff, > > Thank you for your prompt advice. Sorry, I meant to say that I re- > installed "iXAFS 2 ?1 ? IFEFFIT and the Horae suite for the Mac > (universal binary for Tiger and Leopard)" from your website. I had > removed the program last Friday, re-installed it this morning, and > this time everything seems to be working fine. If I experience the > problem again, I will try your suggestion of adding (or changing) the > directory in the main "iXAFS" window. > > Dean > > > On May 23, 2008, at 4:54 PM, Jeff Terry wrote: > > > Hi Dean, > > > > I am not sure what you mean by reinstalling x11 from the mrcat > > site. I didn't know it was posted there. > > Anyway, I see this behavior on occasion when Artemis is having > > trouble opening a file. The Aquaterm > > window pops up with the normal splash screen. > > > > I work around this by just putting a directory in the project or > > directory window. For me it doesn't occur often, > > but always with the same files. > > > > This is under 10.5.2 on an intel mac. > > > > Jeff > > > > > > On May 23, 2008, at 2:50 PM, Dean Hesterberg wrote: > >> Hello, > >> > >> For months, I have been happily using IXAFS for Mac OSX - > >> excellent program! I am now having problems launching Artemis. > >> An Aquaterm graphics window opens, but the actual Artemis program > >> does not. If I keep trying, periodically Artemis appears as if it > >> will launch, but the message about cleaning up extra sessions > >> comes up, and whether I "clean up" or "keep" the sessions and/or > >> close the Aquaterm windows beforehand, the Artemis program quits > >> without opening. > >> > >> The only unusual action today was that I was working with several > >> Athena windows opened at once, but had quit all Athena sessions > >> before trying to launch Artemis. I tried downloading and re- > >> installing "X11 1.1.3 - XFree86 4.4.0" from http://mrcat.iit.edu, > >> restarted the computer, etc., but to no avail. Athena seems to > >> run fine. Even after re-installing and restarting, I sometimes > >> receive the multiple sessions cleanup message, so perhaps I need > >> to delete certain files before cleanly re-installing IXAFS. I did > >> remove (trashed) IXAFS from the Applications folder before re- > >> installing. > >> > >> I'm using a Mac Pro Dual Core Intel with > >> Mac OSX version 10.4.11 > >> X11 version 1.1.3 > >> > >> I appreciate any suggestions for fixing this problem, or a lead to > >> a previous posting if this problem has already been discussed here. > >> > >> Dean > >> > >> > >> > >> DEAN HESTERBERG > >> Professor > >> Dept. of Soil Science > >> College of Agriculture and Life Sciences > >> Box 7619 > >> 3235 Williams Hall > >> NC State University > >> Raleigh, NC 27695-7619 > >> > >> voice: (919) 513-3035 > >> fax: (919) 515-2167 > >> email: dean_hesterberg(a)ncsu.edu > >> > >>>> Hi All, > >>>> > >>>> iXAFS version 2 for Mac OS X 10.4 and above has been released as a > >>>> beta version. We have tested this version on ppc and intel macs > >>>> running OS X 10.4 and 10.5. > >>>> > >>>> You must have Apple's version of X11 installed in order to use > >>>> iXAFS. > >>>> > >>>> Ken McIvor put in yeoman's work to build the full ifeffit, horea > >>>> suite > >>>> as a universal binary. He packaged it as a single drag and drop > >>>> installation within iXAFS. > >>>> > >>>> Ken wanted to post this message but had an illness in the family. > >>>> Hopefully, we can all thank Ken for his work to get this built in a > >>>> manner that should work on all modern Macs. > >>>> > >>>> A link to download this version of iXAFS can be found at the MRCAT > >>>> website: > >>>> > >>>> http://mrcat.iit.edu > >>>> > >>>> We forgot to put in the documentation that the iXAFS shell > >>>> allows you > >>>> to run any of the programs from the command line ifeffit, feff6, > >>>> etc. > >>>> > >>>> Jeff > >>>> > >>>> _______________________________________________ > >>>> Ifeffit mailing list > >>>> Ifeffit(a)millenia.cars.aps.anl.gov > >>>> http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > >>>> > >>>> _______________________________________________ > >>>> Ifeffit mailing list > >>>> Ifeffit(a)millenia.cars.aps.anl.gov > >>>> http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > >>> > >>> _______________________________________________ > >>> Ifeffit mailing list > >>> Ifeffit(a)millenia.cars.aps.anl.gov > >>> http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > >> > >> _______________________________________________ > >> Ifeffit mailing list > >> Ifeffit(a)millenia.cars.aps.anl.gov > >> http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > > > > _______________________________________________ > > Ifeffit mailing list > > Ifeffit(a)millenia.cars.aps.anl.gov > > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > >

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Re: [Ifeffit] iXAFS 2 beta 1 released
by Hind Al-Abadleh 28 May '08

28 May '08

Hi Jeff, This is great news. I downloaded the beta version, and got the error message "Apple's X11 for Mac OSX is not installed...". So, I downloaded the latest update for X11 from Apple's website from this page: http://www.apple.com/downloads/macosx/apple/macosx_updates/x11update2006113… And when I tried to install it, an alert message came "this system doesn't need this update". So, now I'm baffled, and truly don't know where to go from here. How would I check my system (OSX 10.4.11) for the X11 already installed? Any advice will be very much appreciated. Thanks, Hind ---------------------------- Hind A. Al-Abadleh, Ph.D. Assistant Professor Chemistry Department, Wilfrid Laurier University Science Building 3020F 75 University Ave. W. Waterloo, Ontario N2L 3C5 Canada Ph.: (519) 884-0710 ext. 2873 Fax: (519) 746-0677 URL: http://www.wlu.ca/science/chemistry/halabadleh/ ---------------------------- >>> terryj(a)iit.edu 12/07/07 12:15 AM >>> Hi All, iXAFS version 2 for Mac OS X 10.4 and above has been released as a beta version. We have tested this version on ppc and intel macs running OS X 10.4 and 10.5. You must have Apple's version of X11 installed in order to use iXAFS. Ken McIvor put in yeoman's work to build the full ifeffit, horea suite as a universal binary. He packaged it as a single drag and drop installation within iXAFS. Ken wanted to post this message but had an illness in the family. Hopefully, we can all thank Ken for his work to get this built in a manner that should work on all modern Macs. A link to download this version of iXAFS can be found at the MRCAT website: http://mrcat.iit.edu We forgot to put in the documentation that the iXAFS shell allows you to run any of the programs from the command line ifeffit, feff6, etc. Jeff _______________________________________________ Ifeffit mailing list Ifeffit(a)millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit

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