Project title : Fitting HfO2bulkAug5.chi Comment : Sum #11 Prepared by : Contact : Started : 10:50:59 on 5 August, 2010 This fit at : 16:08:56 on 5 August, 2010 Environment : Artemis 0.8.014 using Windows XP, perl 5.008008, Tk 804.027, and Ifeffit 1.2.11c Data sets : "HfO2bulkAug5" Fit label : 001 amp > 8 1-4A FIT Figure of merit : 15 ============================================================ Independent points = 15.535156250 Number of variables = 6.000000000 Chi-square = 30715.289896523 Reduced Chi-square = 3221.267600782 R-factor = 0.014867433 Measurement uncertainty (k) = 0.000135314 Measurement uncertainty (R) = 0.000252260 Number of data sets = 1.000000000 Guess parameters +/- uncertainties (initial guess): delrhf = -0.0153540 +/- 0.0101330 (0.0000) sshf = 0.0070810 +/- 0.0011610 (0.0030) amp_2 = 0.9057500 +/- 0.0802490 (1.0000) enot_2 = -1.6838890 +/- 0.7251650 (0.0000) delr_2 = -0.0439760 +/- 0.0089120 (0.0000) ss_2 = 0.0084640 +/- 0.0017000 (0.0030) Correlations between variables: amp_2 and ss_2 --> 0.9121 enot_2 and delr_2 --> 0.8843 delrhf and enot_2 --> 0.5461 delrhf and delr_2 --> 0.4617 sshf and amp_2 --> 0.4090 sshf and ss_2 --> 0.3074 delr_2 and ss_2 --> 0.2501 All other correlations are below 0.25 ===== Data set >>HfO2bulkAug5<< ======================================== file: C:\Documents and Settings\Chris\Application Data\horae\stash\artemis.project.0\chi_data\HfO2bulkAug5.chi title lines: Merge in n space of: ** F:/WD Passport (E)/EXAFS/2009.07.13/hfbulk.002 ** F:/WD Passport (E)/EXAFS/2009.07.13/hfbulk.003 ** F:/WD Passport (E)/EXAFS/2009.07.13/hfbulk.004 k-range = 2.750 - 11.000 dk = 1.000 k-window = hanning k-weight = 1,2,3 R-range = 1.000 - 4.000 dR = 0.000 R-window = hanning fitting space = R background function = none phase correction = none R-factor for this data set = 0.01487 R-factor with k-weight=1 for this data set = 0.00820 R-factor with k-weight=2 for this data set = 0.01210 R-factor with k-weight=3 for this data set = 0.02430 ===== Paths used to fit HfO2bulkAug5 FEFF2: Path 1: [O1_1] .. feff = C:\Documents and Settings\Chris\Application Data\horae\stash\artemis.project.0\data0.feff2\feff0001.dat id = reff= 2.0549, nlegs= 2, path= Hf<->O label = r = 2.010924 degen = 1.000000 s02 = 0.905750 e0 = -1.683889 dr = -0.043976 ss2 = 0.008464 3rd = 0.000000 4th = 0.000000 ei = 0.000000 FEFF2: Path 2: [O1_2] .. feff = C:\Documents and Settings\Chris\Application Data\horae\stash\artemis.project.0\data0.feff2\feff0002.dat id = reff= 2.0584, nlegs= 2, path= Hf<->O label = r = 2.014424 degen = 1.000000 s02 = 0.905750 e0 = -1.683889 dr = -0.043976 ss2 = 0.008464 3rd = 0.000000 4th = 0.000000 ei = 0.000000 FEFF2: Path 3: [O2_1] .. feff = C:\Documents and Settings\Chris\Application Data\horae\stash\artemis.project.0\data0.feff2\feff0003.dat id = reff= 2.1340, nlegs= 2, path= Hf<->O label = r = 2.090024 degen = 1.000000 s02 = 0.905750 e0 = -1.683889 dr = -0.043976 ss2 = 0.008464 3rd = 0.000000 4th = 0.000000 ei = 0.000000 FEFF2: Path 4: [O1_3] .. feff = C:\Documents and Settings\Chris\Application Data\horae\stash\artemis.project.0\data0.feff2\feff0004.dat id = reff= 2.1499, nlegs= 2, path= Hf<->O label = r = 2.105924 degen = 1.000000 s02 = 0.905750 e0 = -1.683889 dr = -0.043976 ss2 = 0.008464 3rd = 0.000000 4th = 0.000000 ei = 0.000000 FEFF2: Path 5: [O2_2] .. feff = C:\Documents and Settings\Chris\Application Data\horae\stash\artemis.project.0\data0.feff2\feff0005.dat id = reff= 2.1617, nlegs= 2, path= Hf<->O label = r = 2.117724 degen = 1.000000 s02 = 0.905750 e0 = -1.683889 dr = -0.043976 ss2 = 0.008464 3rd = 0.000000 4th = 0.000000 ei = 0.000000 FEFF2: Path 6: [O2_3] .. feff = C:\Documents and Settings\Chris\Application Data\horae\stash\artemis.project.0\data0.feff2\feff0006.dat id = reff= 2.2212, nlegs= 2, path= Hf<->O label = r = 2.177224 degen = 1.000000 s02 = 0.905750 e0 = -1.683889 dr = -0.043976 ss2 = 0.008464 3rd = 0.000000 4th = 0.000000 ei = 0.000000 FEFF2: Path 7: [O2_4] .. feff = C:\Documents and Settings\Chris\Application Data\horae\stash\artemis.project.0\data0.feff2\feff0007.dat id = reff= 2.2325, nlegs= 2, path= Hf<->O label = r = 2.188524 degen = 1.000000 s02 = 0.905750 e0 = -1.683889 dr = -0.043976 ss2 = 0.008464 3rd = 0.000000 4th = 0.000000 ei = 0.000000 FEFF2: Path 8: [Hf1_1] .. feff = C:\Documents and Settings\Chris\Application Data\horae\stash\artemis.project.0\data0.feff2\feff0008.dat id = reff= 3.3592, nlegs= 2, path= Hf<->Hf label = r = 3.343846 degen = 1.000000 s02 = 0.905750 e0 = -1.683889 dr = -0.015354 ss2 = 0.007081 3rd = 0.000000 4th = 0.000000 ei = 0.000000 FEFF2: Path 11: [Hf1_2] .. feff = C:\Documents and Settings\Chris\Application Data\horae\stash\artemis.project.0\data0.feff2\feff0011.dat id = reff= 3.4090, nlegs= 2, path= Hf<->Hf label = r = 3.393646 degen = 2.000000 s02 = 0.905750 e0 = -1.683889 dr = -0.015354 ss2 = 0.007081 3rd = 0.000000 4th = 0.000000 ei = 0.000000 FEFF2: Path 12: [Hf1_3] .. feff = C:\Documents and Settings\Chris\Application Data\horae\stash\artemis.project.0\data0.feff2\feff0012.dat id = reff= 3.4167, nlegs= 2, path= Hf<->Hf label = r = 3.401346 degen = 2.000000 s02 = 0.905750 e0 = -1.683889 dr = -0.015354 ss2 = 0.007081 3rd = 0.000000 4th = 0.000000 ei = 0.000000 FEFF2: Path 14: [Hf1_4] .. feff = C:\Documents and Settings\Chris\Application Data\horae\stash\artemis.project.0\data0.feff2\feff0014.dat id = reff= 3.4522, nlegs= 2, path= Hf<->Hf label = r = 3.436846 degen = 1.000000 s02 = 0.905750 e0 = -1.683889 dr = -0.015354 ss2 = 0.007081 3rd = 0.000000 4th = 0.000000 ei = 0.000000 FEFF2: Path 17: [O1_1 O1_3] .. feff = C:\Documents and Settings\Chris\Application Data\horae\stash\artemis.project.0\data0.feff2\feff0017.dat id = reff= 3.5043, nlegs= 3, path= Hf->O->O->Hf label = r = 3.460324 degen = 2.000000 s02 = 0.905750 e0 = -1.683889 dr = -0.043976 ss2 = 0.016928 3rd = 0.000000 4th = 0.000000 ei = 0.000000 FEFF2: Path 18: [O2_4 O2_1] .. feff = C:\Documents and Settings\Chris\Application Data\horae\stash\artemis.project.0\data0.feff2\feff0018.dat id = reff= 3.5064, nlegs= 3, path= Hf->O->O->Hf label = r = 3.462424 degen = 2.000000 s02 = 0.905750 e0 = -1.683889 dr = -0.043976 ss2 = 0.016928 3rd = 0.000000 4th = 0.000000 ei = 0.000000 FEFF2: Path 19: [O2_2 O2_3] .. feff = C:\Documents and Settings\Chris\Application Data\horae\stash\artemis.project.0\data0.feff2\feff0019.dat id = reff= 3.5146, nlegs= 3, path= Hf->O->O->Hf label = r = 3.470624 degen = 2.000000 s02 = 0.905750 e0 = -1.683889 dr = -0.043976 ss2 = 0.016928 3rd = 0.000000 4th = 0.000000 ei = 0.000000 FEFF2: Path 20: [Hf1_5] .. feff = C:\Documents and Settings\Chris\Application Data\horae\stash\artemis.project.0\data0.feff2\feff0020.dat id = reff= 3.5263, nlegs= 2, path= Hf<->Hf label = r = 3.510946 degen = 1.000000 s02 = 0.905750 e0 = -1.683889 dr = -0.015354 ss2 = 0.007081 3rd = 0.000000 4th = 0.000000 ei = 0.000000 FEFF2: Path 26: [O1_5] .. feff = C:\Documents and Settings\Chris\Application Data\horae\stash\artemis.project.0\data0.feff2\feff0026.dat id = reff= 3.7165, nlegs= 2, path= Hf<->O label = r = 3.672524 degen = 1.000000 s02 = 0.905750 e0 = -1.683889 dr = -0.043976 ss2 = 0.008464 3rd = 0.000000 4th = 0.000000 ei = 0.000000 FEFF2: Path 28: [O1_6] .. feff = C:\Documents and Settings\Chris\Application Data\horae\stash\artemis.project.0\data0.feff2\feff0028.dat id = reff= 3.7451, nlegs= 2, path= Hf<->O label = r = 3.701124 degen = 1.000000 s02 = 0.905750 e0 = -1.683889 dr = -0.043976 ss2 = 0.008464 3rd = 0.000000 4th = 0.000000 ei = 0.000000 FEFF2: Path 29: [O1_7] .. feff = C:\Documents and Settings\Chris\Application Data\horae\stash\artemis.project.0\data0.feff2\feff0029.dat id = reff= 3.7496, nlegs= 2, path= Hf<->O label = r = 3.705624 degen = 1.000000 s02 = 0.905750 e0 = -1.683889 dr = -0.043976 ss2 = 0.008464 3rd = 0.000000 4th = 0.000000 ei = 0.000000 FEFF2: Path 38: [O2_1 O1_1] .. feff = C:\Documents and Settings\Chris\Application Data\horae\stash\artemis.project.0\data0.feff2\feff0038.dat id = reff= 3.8874, nlegs= 3, path= Hf->O->O->Hf label = r = 3.843424 degen = 2.000000 s02 = 0.905750 e0 = -1.683889 dr = -0.043976 ss2 = 0.016928 3rd = 0.000000 4th = 0.000000 ei = 0.000000 FEFF2: Path 41: [Hf1_6] .. feff = C:\Documents and Settings\Chris\Application Data\horae\stash\artemis.project.0\data0.feff2\feff0041.dat id = reff= 3.9235, nlegs= 2, path= Hf<->Hf label = r = 3.908146 degen = 2.000000 s02 = 0.905750 e0 = -1.683889 dr = -0.015354 ss2 = 0.007081 3rd = 0.000000 4th = 0.000000 ei = 0.000000 FEFF2: Path 51: [Hf1_7] .. feff = C:\Documents and Settings\Chris\Application Data\horae\stash\artemis.project.0\data0.feff2\feff0051.dat id = reff= 4.0140, nlegs= 2, path= Hf<->Hf label = r = 3.998646 degen = 2.000000 s02 = 0.905750 e0 = -1.683889 dr = -0.015354 ss2 = 0.007081 3rd = 0.000000 4th = 0.000000 ei = 0.000000 FEFF2: Path 68: [O1_1 [+] O1_3] .. feff = C:\Documents and Settings\Chris\Application Data\horae\stash\artemis.project.0\data0.feff2\feff0068.dat id = reff= 4.2047, nlegs= 4, path= Hf->O->Hf->O->Hf label = r = 4.160724 degen = 2.000000 s02 = 0.905750 e0 = -1.683889 dr = -0.043976 ss2 = 0.016928 3rd = 0.000000 4th = 0.000000 ei = 0.000000 FEFF2: Path 75: [O2_1 O1_3] .. feff = C:\Documents and Settings\Chris\Application Data\horae\stash\artemis.project.0\data0.feff2\feff0075.dat id = reff= 4.2241, nlegs= 3, path= Hf->O->O->Hf label = r = 4.180124 degen = 2.000000 s02 = 0.905750 e0 = -1.683889 dr = -0.043976 ss2 = 0.016928 3rd = 0.000000 4th = 0.000000 ei = 0.000000 FEFF2: Path 77: [O2_8] .. feff = C:\Documents and Settings\Chris\Application Data\horae\stash\artemis.project.0\data0.feff2\feff0077.dat id = reff= 4.2483, nlegs= 2, path= Hf<->O label = r = 4.204324 degen = 1.000000 s02 = 0.905750 e0 = -1.683889 dr = -0.043976 ss2 = 0.008464 3rd = 0.000000 4th = 0.000000 ei = 0.000000 FEFF2: Path 79: [O1_1 O2_4] .. feff = C:\Documents and Settings\Chris\Application Data\horae\stash\artemis.project.0\data0.feff2\feff0079.dat id = reff= 4.2732, nlegs= 3, path= Hf->O->O->Hf label = r = 4.229224 degen = 2.000000 s02 = 0.905750 e0 = -1.683889 dr = -0.043976 ss2 = 0.016928 3rd = 0.000000 4th = 0.000000 ei = 0.000000 FEFF2: Path 82: [O2_1 [+] O1_3] .. feff = C:\Documents and Settings\Chris\Application Data\horae\stash\artemis.project.0\data0.feff2\feff0082.dat id = reff= 4.2838, nlegs= 4, path= Hf->O->Hf->O->Hf label = r = 4.239824 degen = 2.000000 s02 = 0.905750 e0 = -1.683889 dr = -0.043976 ss2 = 0.016928 3rd = 0.000000 4th = 0.000000 ei = 0.000000 FEFF2: Path 84: [O1_1 [+] O2_4] .. feff = C:\Documents and Settings\Chris\Application Data\horae\stash\artemis.project.0\data0.feff2\feff0084.dat id = reff= 4.2873, nlegs= 4, path= Hf->O->Hf->O->Hf label = r = 4.243324 degen = 2.000000 s02 = 0.905750 e0 = -1.683889 dr = -0.043976 ss2 = 0.016928 3rd = 0.000000 4th = 0.000000 ei = 0.000000 FEFF2: Path 95: [O2_9] .. feff = C:\Documents and Settings\Chris\Application Data\horae\stash\artemis.project.0\data0.feff2\feff0095.dat id = reff= 4.3145, nlegs= 2, path= Hf<->O label = r = 4.270524 degen = 1.000000 s02 = 0.905750 e0 = -1.683889 dr = -0.043976 ss2 = 0.008464 3rd = 0.000000 4th = 0.000000 ei = 0.000000 FEFF2: Path 98: [O2_10] .. feff = C:\Documents and Settings\Chris\Application Data\horae\stash\artemis.project.0\data0.feff2\feff0098.dat id = reff= 4.3482, nlegs= 2, path= Hf<->O label = r = 4.304224 degen = 1.000000 s02 = 0.905750 e0 = -1.683889 dr = -0.043976 ss2 = 0.008464 3rd = 0.000000 4th = 0.000000 ei = 0.000000 FEFF2: Path 116: [O2_11] .. feff = C:\Documents and Settings\Chris\Application Data\horae\stash\artemis.project.0\data0.feff2\feff0116.dat id = reff= 4.4207, nlegs= 2, path= Hf<->O label = r = 4.376724 degen = 1.000000 s02 = 0.905750 e0 = -1.683889 dr = -0.043976 ss2 = 0.008464 3rd = 0.000000 4th = 0.000000 ei = 0.000000 FEFF2: Path 137: [Hf1_8] .. feff = C:\Documents and Settings\Chris\Application Data\horae\stash\artemis.project.0\data0.feff2\feff0137.dat id = reff= 4.5286, nlegs= 2, path= Hf<->Hf label = r = 4.484624 degen = 1.000000 s02 = 0.905750 e0 = -1.683889 dr = -0.043976 ss2 = 0.008464 3rd = 0.000000 4th = 0.000000 ei = 0.000000 FEFF2: Path 141: [O1_13 O1_1] .. feff = C:\Documents and Settings\Chris\Application Data\horae\stash\artemis.project.0\data0.feff2\feff0141.dat id = reff= 4.5522, nlegs= 3, path= Hf->O->O->Hf label = r = 4.508224 degen = 2.000000 s02 = 0.905750 e0 = -1.683889 dr = -0.043976 ss2 = 0.016928 3rd = 0.000000 4th = 0.000000 ei = 0.000000 FEFF2: Path 168: [O1_14] .. feff = C:\Documents and Settings\Chris\Application Data\horae\stash\artemis.project.0\data0.feff2\feff0168.dat id = reff= 4.7975, nlegs= 2, path= Hf<->O label = r = 4.753524 degen = 1.000000 s02 = 0.905750 e0 = -1.683889 dr = -0.043976 ss2 = 0.008464 3rd = 0.000000 4th = 0.000000 ei = 0.000000 FEFF2: Path 179: [O1_14 O1_3] .. feff = C:\Documents and Settings\Chris\Application Data\horae\stash\artemis.project.0\data0.feff2\feff0179.dat id = reff= 4.8757, nlegs= 3, path= Hf->O->O->Hf label = r = 4.831724 degen = 2.000000 s02 = 0.905750 e0 = -1.683889 dr = -0.043976 ss2 = 0.016928 3rd = 0.000000 4th = 0.000000 ei = 0.000000