* This feff8 input file was generated by TkAtoms 3.0beta7 * Atoms written by and copyright (c) Bruce Ravel, 1998-2001 TITLE name: zincite ZnO TITLE formula: ZnO TITLE sites: Zn1,O1 TITLE refer1: wyckoff, vol 1, ch III, p 111 TITLE refer2: TITLE schoen: TITLE notes1: * Zn K edge energy = 9659.0 eV 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 RPATH 5.9 EXAFS 20 POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 30 Zn 2 2 0.001 1 8 O 1 1 2 ATOMS * this list contains 77 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 Zn1 0.00000 0 0.00000 0.00000 2.12000 1 O1 2.12000 1 0.00000 0.00000 -2.12000 1 O1 2.12000 2 0.00000 2.12000 0.00000 1 O1 2.12000 3 0.00000 -2.12000 0.00000 1 O1 2.12000 4 2.12000 0.00000 0.00000 1 O1 2.12000 5 -2.12000 0.00000 0.00000 1 O1 2.12000 6 ENDSi ottiene un file list.dat come questo:
name: zincite ZnO Feff 8.10 formula: ZnO sites: Zn1,O1 refer1: wyckoff, vol 1, ch III, p 111 refer2: schoen: notes1: Abs Z=30 Rmt= 1.291 Rnm= 1.488 K shell Pot 1 Z= 8 Rmt= 1.147 Rnm= 1.322 Gam_ch=1.897E+00 H-L exch Mu=-3.253E-01 kf=1.472E+00 Vint=-8.580E+00 Rs_int= 2.464 ----------------------------------------------------------------------- pathindex sig2 amp ratio deg nlegs r effective 1 0.00000 100.000 6.000 2 2.1200 2 0.00000 17.737 24.000 3 3.6191 3 0.00000 13.978 6.000 3 4.2400 4 0.00000 23.805 6.000 4 4.2400 5 0.00000 9.371 6.000 4 4.2400 6 0.00000 8.601 24.000 4 4.2400 7 0.00000 5.719 24.000 4 5.1181 8 0.00000 10.862 24.000 4 5.1181 9 0.00000 4.258 48.000 5 5.7391Prenderemo in considerazione i paths fino al numero 4. I cammini associati sono mostrati nella tabella seguente:
![]() Feff0001. Prima shell . |
![]() Feff0002 Cammino triangolare. |
![]() Feff0003 e 4. Cammini collineari. |
roject title : Fitting znosol_ave_mu.chi Prepared by : Contact : Started : 09:19:17 on 18 March, 2007 This fit at : 10:56:26 on 19 March, 2007 Environment : Artemis 0.6.009 using Windows XP, perl 5.006001, Tk 800.023, and Ifeffit 1.2.5 ============================================================ Independent points = 17.348632812 Number of variables = 13.000000000 Chi-square = 74087.309882576 Reduced Chi-square = 17036.920125704 R-factor = 0.050992975 Measurement uncertainty (k) = 0.001444067 Measurement uncertainty (R) = 0.035099310 Number of data sets = 1.000000000 Guess parameters +/- uncertainties: amp = 0.8579872 +/- 0.1940611 e0 = 0.5381029 +/- 3.2488894 delr = -0.0408302 +/- 0.0302062 ss = 0.0078590 +/- 0.0039653 ss1 = 0.0912766 +/- 0.5544958 ss2 = 0.0258087 +/- 0.0476367 Background parameters +/- uncertainties: bkg01_01 = 0.0109188 +/- 0.0828971 bkg01_02 = -0.0201336 +/- 0.0292248 bkg01_03 = 0.0052343 +/- 0.0128720 bkg01_04 = -0.0006535 +/- 0.0062904 bkg01_05 = -0.0006783 +/- 0.0050812 bkg01_06 = 0.0008698 +/- 0.0041219 bkg01_07 = -0.0000697 +/- 0.0042438 Correlations between variables: e0 and delr --> 0.8966 amp and ss --> 0.8408 e0 and ss1 --> 0.6626 delr and ss1 --> 0.5862 e0 and bkg01_01 --> 0.5251 delr and bkg01_01 --> 0.3533 e0 and bkg01_02 --> -0.3012 amp and ss2 --> 0.2985 amp and ss1 --> 0.2818 All other correlations are below 0.25 Background parameters "bkg01_XX" belong to data set znosol_ave_mu.chi ===== Data set znosol_ave_mu.chi ======================================== file: C:/DOCUMENTS/studenti/RAME_MS/DATI_ZN/znosol_ave_mu.chi title lines: A B k-range = 2.500 - 13.000 dk = 2.000 k-window = hanning k-weight = 2 R-range = 0.946 - 2.649 dR = 0.100 R-window = hanning fitting space = k background function = fitted spline phase correction = none These are not yet computed quite right in all situations... Chi-square for this data set = 275.13411 R-factor for this data set = 0.01112 ===== Paths used to fit znosol_ave_mu.chi FEFF0: feff0001.dat feff = C:\DOCUMENTS\studenti\RAME_MS\DATI_ZN\TEO\ZNOSOL\feff0001.dat id = reff = 2.1200, degen = 6.0, path: Zn->O->Zn r = 2.079170 reff = 2.120000 degen = 6.000000 n*s02 = 0.857987 e0 = 0.538103 dr = -0.040830 reff+dr = 2.079170 ss2 = 0.007859 FEFF0: feff0002.dat feff = C:\DOCUMENTS\studenti\RAME_MS\DATI_ZN\TEO\ZNOSOL\feff0002.dat id = reff = 3.6191, degen = 24.0, path: Zn->O->O->Zn r = 3.578270 reff = 3.619100 degen = 24.000000 n*s02 = 0.857987 e0 = 0.538103 dr = -0.040830 reff+dr = 3.578270 ss2 = 0.091277 FEFF0: feff0003.dat feff = C:\DOCUMENTS\studenti\RAME_MS\DATI_ZN\TEO\ZNOSOL\feff0003.dat id = reff = 4.2400, degen = 6.0, path: Zn->O->O->Zn r = 4.199170 reff = 4.240000 degen = 6.000000 n*s02 = 0.857987 e0 = 0.538103 dr = -0.040830 reff+dr = 4.199170 ss2 = 0.025809 FEFF0: feff0004.dat feff = C:\DOCUMENTS\studenti\RAME_MS\DATI_ZN\TEO\ZNOSOL\feff0004.dat id = reff = 4.2400, degen = 6.0, path: Zn->O->Zn->O->Zn r = 4.199170 reff = 4.240000 degen = 6.000000 n*s02 = 0.857987 e0 = 0.538103 dr = -0.040830 reff+dr = 4.199170 ss2 = 0.025809Torna al programma