xrdsv1% shadow 1*** SHADOW - Pattern analysis V 860818 21-Mar-96 15:18 Default PLOT file type is UNFORMATTED. Use $file.ext to write FORMATTED. Program options are given in (), defaults given in <>. Use a / to get the defaults or if the program hangs on a read. Execution mode: (I)nteractive or (B)atch setup ? i The standard Cu radiation wavelengths are default. Wavelength Relative intensity 1.54060 1.0000 1.54444 0.5000 1.53438 0.0100 A - Accept wavelengths S - Set new wavelengths R - Read instrument calibration file Choice ? a The name of the pattern file ? SIBAG2.XDA (F)ormatted or (U)nformatted file type ? f The run time parameters for this file are: SI BAG 2ND RUN Pattern recorded Date: 10-25-851 Time: 7:05:02 Starting angle : 20.0000 Ending angle : 122.3800 Angle increment: 0.0200 Step time : 2.0000 * Background determination Type of background for evaluation: -1 None 0 Refine fixed shape background offset 1-4 Polynomial Background model ? <0> 0 Records read 512 Points/record 4 Total number of points 2048 Background evaluation with predetermined shape Cycles = 16 Points used = 1264 Deleted = 784 Background offset = -0.3541 Sigma = 0.0343 SHADOW performs the following functions: S(S) - Search for peaks (and setup refinement regions) R - Refine peak parameters by profile fitting A(S) - Auto setup for refinement (with auto peak search) N - Open new pattern for analysis L - Line list functions P - Read/write parameter file E - Exit program Function ? r * Profile refinement Angular region for refinement ? 20 40 Beginning angle: 20.0000 Ending angle: 40.0000 Points in interval: 1001 Angle = 28.4400 Intensity = 2402.00 Wavelength = 1 New values ? 28.4432 2396.0588 1 Additional lines ? (Angle, Intensity, Wavelength) / Profile selection for refinement: 1 - Lorentzian 2 - Modified Lorentzian 3 - Intermediate Lorenztian 4 - Pearson VII 5 - Gaussian 6 - Voigt 7 - Split Pearson VII 8 - Intermediate Lorentzian with alpha2 reflection 9 - SPVII with a2,a3: no constrained parameters 10 - SPVII with a2,a3: shape factors a1=a2=a3 11 - SPVII with a2,a3: shape and fwhm a1=a2=a3 12 - SPVII with a2,a3: calc fwhms, shapes a1=a2=a3 13 - SPVII with a2,a3: calc fwhms and shape factors 14 - Lorentzian convoluted with instrumental profile 15 - Gaussian convoluted with instrumental profile 16 - Gaussian*Lorentzian*instrumental profile Profile? < 11> 7 Line 1: Ang = 28.44 Int = 2396.06 Wavelength = 1 Add reflections ? Apply pattern asymmetry factor ? Correct lines for l/p factors ? Use weighted error criterion Rwp ? Use calculated background ? Include an amorphous profile in pattern ? Do you want plotting after refinement ? Refinement, (G)auss-Newton, (M)arquardt or (B)ypass ? Variables for refinement: 6 Iteration limit: 20 Iteration = 0 Error = 48.73 Relax = 1.000000 Parameter 4: Calculated Value -0.170785E+00 Min limit 0.500000E+00 Iteration = 1 Error = 36.12 Relax = 0.500000 Iteration = 2 Error = 25.71 Relax = 1.000000 Iteration = 3 Error = 24.56 Relax = 1.000000 Iteration = 4 Error = 24.37 Relax = 1.000000 Iteration = 5 Error = 24.34 Relax = 1.000000 Iteration = 6 Error = 24.33 Relax = 1.000000 Iteration = 7 Error = 24.32 Relax = 1.000000 Iteration = 8 Error = 24.32 Relax = 1.000000 Iteration = 9 Error = 24.32 Relax = 1.000000 Iteration = 10 Error = 24.32 Relax = 0.003906 * Refined parameters (with a *) and estimated sigmas: LINE REF POSITION INTENSITY FWHM F EXP F FWHM B EXP B ---- --- -------- --------- -------- -------- -------- -------- # 1 1 28.4408* 2478.2532* 0.11271* 0.92672* 0.12437* 1.09891* ESD 0.0018 41.5706 0.00381 0.02054 0.00394 0.02980 * Line statistics: Line Start Finish R error R exptd Int Int Rel Int Rel Pk I ---- -------- -------- ------- ------- -------- -------- -------- 1 20.0000 35.0600 .085965 .068524 458.74 100.00 100.00 Background used from prior evaluation Residual error = 24.32 % Goodness of fit = 1.967982 Iterations = 10 Convergence parameter = 0 Add line(s) and/or repeat refinement ? PKSPLT=> Entry: Profile: 7 Lines: 1 Exit : Profile: 7 Lines: 1 Write alpha-1 pattern to a file ? Angular region for refinement ? / SHADOW performs the following functions: S(S) - Search for peaks (and setup refinement regions) R - Refine peak parameters by profile fitting A(S) - Auto setup for refinement (with auto peak search) N - Open new pattern for analysis L - Line list functions P - Read/write parameter file E - Exit program Function ? e ** Normal termination of SHADOW **