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[求助]
RIETAN运行后出现 bad NLESQ提示，是哪里出了问题？ 已有1人参与
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如题：解析ins文件运行结果如下： 没有Rwp， Re之类的最终计算结果。 NLESQ表示最小二乘计算，ins文件没问题。 是哪里软件设置出了问题呢。 求前辈们指点。。。。 16:03:18, 2015.02.27 Welcome to the RRRRRRRRRRR IIIIIIII EEEEEEEEEEEE TTTTTTTTTTTT AAAAAAAAAA NN NN RRRRRRRRRRRR IIIIIIII EEEEEEEEEEEE TTTTTTTTTTTT AAAAAAAAAAAA NNN NN RR RR II EE TT AA AA NNNN NN RR RR II EE TT AA AA NN NN NN RR RR II EE TT AA AA NN NN NN RRRRRRRRRRRR II EEEEEEEEEEE TT AAAAAAAAAAAA NN NN NN RRRRRRRRRRR II EEEEEEEEEEE TT AAAAAAAAAAAA NN NN NN RR RRR II EE TT AA AA NN NN NN RR RRR II EE TT AA AA NN NNNN RR RRR II EE TT AA AA NN NNN RR RRR IIIIIIII EEEEEEEEEEEE TT AA AA NN NN RR RR IIIIIIII EEEEEEEEEEEE TT AA AA NN NN system for pattern-fitting structure refinement from X-ray and neutron diffraction data *** Data given by user and system *** Title: Yb0.4Co4Sb12 NBEAM = 2 NMODE = 0 NPRINT = 0 Wavelength = 0.61477 Angstroms PCOR = 0.0500 CTHM = 1.000000 MUR = 0.000000 Coefficients for analytic approximations of scattering factors and dispersion terms No. Atom a1 b1 a2 b2 a3 b3 a4 b4 a5 b5 c DELTF1 DELTF2 1 Yb 29.676760 1.977630 65.624069 0.000720 15.160854 11.044622 2.830288 108.139153 16.997850 0.192110 -60.313812 -0.7886 4.3081 2 Co 12.914510 4.507138 2.481908 0.009126 3.466894 16.438129 2.106351 76.987320 6.960892 0.314418 -0.936572 0.2773 0.7388 3 Sb 5.394956 33.326523 6.549570 0.030974 19.650681 5.564929 1.827820 87.130966 17.867832 0.523992 -0.290506 -1.0933 1.1803 Phase #1: Yb0.4Co4Sb12 Space group: I m -3 (VOL. A, 204) Hall symbol: -I 2 2 3 Diffraction indices and multiplicities are generated from the Hermann-Mauguin symbol I m -3 Crystal system and Laue-symmetry class: cubic, m3 An inversion center at the origin LPAIR = 0 Coordinates of general equivalent positions 1 x, y, z 2 -x, -y, z 3 -x, y, -z 4 x, -y, -z 5 z, x, y 6 z, -x, -y 7 -z, -x, y 8 -z, x, -y 9 y, z, x 10 -y, z, -x 11 y, -z, -x 12 -y, -z, x 13 -x, -y, -z 14 x, y, -z 15 x, -y, z 16 -x, y, z 17 -z, -x, -y 18 -z, x, y 19 z, x, -y 20 z, -x, y 21 -y, -z, -x 22 y, -z, x 23 -y, z, x 24 y, z, -x 25 x+1/2, y+1/2, z+1/2 26 -x+1/2, -y+1/2, z+1/2 27 -x+1/2, y+1/2, -z+1/2 28 x+1/2, -y+1/2, -z+1/2 29 z+1/2, x+1/2, y+1/2 30 z+1/2, -x+1/2, -y+1/2 31 -z+1/2, -x+1/2, y+1/2 32 -z+1/2, x+1/2, -y+1/2 33 y+1/2, z+1/2, x+1/2 34 -y+1/2, z+1/2, -x+1/2 35 y+1/2, -z+1/2, -x+1/2 36 -y+1/2, -z+1/2, x+1/2 37 -x+1/2, -y+1/2, -z+1/2 38 x+1/2, y+1/2, -z+1/2 39 x+1/2, -y+1/2, z+1/2 40 -x+1/2, y+1/2, z+1/2 41 -z+1/2, -x+1/2, -y+1/2 42 -z+1/2, x+1/2, y+1/2 43 z+1/2, x+1/2, -y+1/2 44 z+1/2, -x+1/2, y+1/2 45 -y+1/2, -z+1/2, -x+1/2 46 y+1/2, -z+1/2, x+1/2 47 -y+1/2, z+1/2, x+1/2 48 y+1/2, z+1/2, -x+1/2 Preferred-orientation vectors ( 0, 1, 0) Anisotropic-broadening axis: ( 0, 0, 1) NPRFN = 3 NSHIFT = 4 Information on profile and structure parameters No. A ID SHIFTN: 1 -6.701900E-03 0 Peak-shift parameter, t0 2 -1.553320E-02 0 Peak-shift parameter, t1 3 -2.737030E-02 0 Peak-shift parameter, t2 4 -1.327660E-03 0 Peak-shift parameter, t3 ROUGH: 5 0.00000 0 Surface-roughness parameter, q0 6 0.00000 0 Surface-roughness parameter, q1 7 0.00000 0 Surface-roughness parameter, q2 8 0.00000 0 Surface-roughness parameter, q3 BKGD: 9 3603.97 1 Background parameter, b0 10 -3235.42 1 Background parameter, b1 11 1846.06 1 Background parameter, b2 12 -1027.10 1 Background parameter, b3 13 71.2826 1 Background parameter, b4 14 2.02228 1 Background parameter, b5 15 -389.702 1 Background parameter, b6 16 -19.6540 1 Background parameter, b7 17 52.5067 1 Background parameter, b8 18 60.2155 1 Background parameter, b9 19 -169.163 1 Background parameter, b10 20 -459.586 1 Background parameter, b11 SCALE: 21 1.716400E-06 1 Scale factor, s FWHM13: 22 0.117317 0 FWHM parameter, U 23 -1.639130E-02 0 FWHM parameter, V 24 4.705170E-03 0 FWHM parameter, W 25 0.00000 0 Dummy ASYM13: 26 1.00000 0 Asymmetry parameter, a0 27 -0.122236 0 Asymmetry parameter, a1 28 0.00000 0 Asymmetry parameter, a2 29 0.00000 0 Dummy M13: 30 0.718502 0 Decay parameter, m_L0 31 1.174940E-05 0 Decay parameter, m_L1 32 1.07952 0 Decay parameter, m_H0 33 -3.948270E-05 0 Decay parameter, m_H1 ANISOBR13: 34 -1.272120E-05 0 Anisotropic strain broadening, Ue 35 1.588010E-07 0 Anisotropic Scherrer broadening, Pe DUMMY13: 36 0.00000 0 Dummy 37 0.00000 0 Dummy 38 0.00000 0 Dummy 39 0.00000 0 Dummy 40 0.00000 0 Dummy 41 0.00000 0 Dummy 42 0.00000 0 Dummy 43 0.00000 0 Dummy 44 0.00000 0 Dummy 45 0.00000 0 Dummy 46 0.00000 0 Dummy 47 0.00000 0 Dummy 48 0.00000 0 Dummy 49 0.00000 0 Dummy 50 0.00000 0 Dummy 51 0.00000 0 Dummy PREF: 52 1.00000 0 Preferred-orientation parameter, f1 53 1.00000 0 Preferred-orientation parameter, r1 54 0.00000 0 Dummy 55 0.00000 0 Dummy 56 0.00000 0 Dummy 57 0.00000 0 Dummy CELLQ: 58 9.04060 0 Lattice parameter, a 59 9.04060 0 Lattice parameter, b 60 9.04060 0 Lattice parameter, c 61 90.0000 0 Lattice parameter, alpha 62 90.0000 0 Lattice parameter, beta 63 90.0000 0 Lattice parameter, gamma 64 0.00000 0 Dummy Yb/Yb: 65 0.242026 0 Yb Occupancy, g 66 0.00000 0 Fractional coordinate, x 67 0.00000 0 Fractional coordinate, y 68 0.00000 0 Fractional coordinate, z 69 5.98611 0 Isotropic atomic displacement parameter, B Co/Co: 70 1.00000 0 Co Occupancy, g 71 0.250000 0 Fractional coordinate, x 72 0.250000 0 Fractional coordinate, y 73 0.250000 0 Fractional coordinate, z 74 -1.545260E-02 0 Isotropic atomic displacement parameter, B Sb/Sb: 75 1.00000 0 Sb Occupancy, g 76 0.00000 0 Fractional coordinate, x 77 0.344862 0 Fractional coordinate, y 78 0.154053 0 Fractional coordinate, z 79 0.548678 0 Isotropic atomic displacement parameter, B NCUT = 0 Excluded regions in the diffraction data 8.200- 8.400 9.280- 9.430 11.100- 11.900 15.670- 15.950 16.300- 16.500 17.200- 17.330 18.500- 18.650 18.700- 19.000 20.800- 21.100 21.900- 22.100 22.400- 22.700 25.000- 25.200 NINT = 2 NRANGE = 0 Intensity data will be input from *.int. Intensity data recorded in *.int: 2-theta(min) = 4.0000 2-theta(max) = 29.9900 STEP = 0.010 NSTEP = 2600 2-theta range of intensity data used in pattern fitting: 2-theta(min) = 4.0000 2-theta(max) = 29.9900 STEP = 0.0100 NSTEP = 2267 Cut-off = +/- 5.00*FWHM NVOXA = 800 NVOXB = 400 NVOXC =**** Bad NLESQ value *** End of job *** Elapsed time = 0.500 s --- RIETAN-FP v2.5 Copyright 2009-2015 by F. Izumi --- |
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