source: Tutorials/2DTexture/data/NiTi-B.lst @ 4928

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1********************************************************************************
2   General Structure Analysis System-II Crystal Structure Refinement
3              by Robert B. Von Dreele & Brian H. Toby
4                Argonne National Laboratory(C), 2010
5 This product includes software developed by the UChicago Argonne, LLC,
6            as Operator of Argonne National Laboratory.
7                          Please cite:
8   B.H. Toby & R.B. Von Dreele, J. Appl. Cryst. 46, 544-549 (2013)
9********************************************************************************
10
11 Least squares controls:
12 Refinement type:  analytic Hessian
13 Maximum number of cycles: 3
14 Initial shift factor:  1.000
15 Sequential refinement controls:
16 Copy of histogram results to next:  False
17 Process histograms in reverse order:  False
18
19 Refinement results for histogram: vPWDR NDC5_01588_1.ge2 Azm= 0.00
20---------------------------------------------------------------------------------------------------------------------------------------
21 Number of function calls: 7  No. of observations:  1499  No. of parameters:  29  User rejected:  0  Sp. gp. extinct:  0
22 Refinement time =    2.901s,    0.725s/cycle, for 4 cycles
23 wR =    5.52%, chi**2 =      750.115, GOF =   0.71
24
25 Histogram:  PWDR NDC5_01588_1.ge2 Azm= 0.00  histogram Id:  0
26---------------------------------------------------------------------------------------------------------------------------------------
27 PWDR histogram weight factor = 1.000
28 Final refinement wR = 5.52% on 1499 observations in this histogram
29 Other residuals: R = 4.05%, Rb = 4.87%, wRb = 6.43% wRmin = 7.80%
30
31 Refinement results for histogram: vPWDR NDC5_01588_1.ge2 Azm= 10.00
32---------------------------------------------------------------------------------------------------------------------------------------
33 Number of function calls: 18  No. of observations:  1499  No. of parameters:  29  User rejected:  0  Sp. gp. extinct:  0
34 Refinement time =    5.117s,    1.706s/cycle, for 3 cycles
35 wR =    3.98%, chi**2 =      346.818, GOF =   0.49
36
37 Histogram:  PWDR NDC5_01588_1.ge2 Azm= 10.00  histogram Id:  1
38---------------------------------------------------------------------------------------------------------------------------------------
39 PWDR histogram weight factor = 1.000
40 Final refinement wR = 3.98% on 1499 observations in this histogram
41 Other residuals: R = 2.89%, Rb = 3.78%, wRb = 5.12% wRmin = 8.28%
42
43 Refinement results for histogram: vPWDR NDC5_01588_1.ge2 Azm= 20.00
44---------------------------------------------------------------------------------------------------------------------------------------
45 Number of function calls: 5  No. of observations:  1499  No. of parameters:  29  User rejected:  0  Sp. gp. extinct:  0
46 Refinement time =    2.121s,    1.061s/cycle, for 2 cycles
47 wR =    3.96%, chi**2 =      308.948, GOF =   0.46
48
49 Histogram:  PWDR NDC5_01588_1.ge2 Azm= 20.00  histogram Id:  2
50---------------------------------------------------------------------------------------------------------------------------------------
51 PWDR histogram weight factor = 1.000
52 Final refinement wR = 3.96% on 1499 observations in this histogram
53 Other residuals: R = 2.99%, Rb = 4.08%, wRb = 5.34% wRmin = 8.72%
54
55 Refinement results for histogram: vPWDR NDC5_01588_1.ge2 Azm= 30.00
56---------------------------------------------------------------------------------------------------------------------------------------
57 Number of function calls: 10  No. of observations:  1499  No. of parameters:  29  User rejected:  0  Sp. gp. extinct:  0
58 Refinement time =    3.058s,    1.529s/cycle, for 2 cycles
59 wR =    4.18%, chi**2 =      345.773, GOF =   0.48
60
61 Histogram:  PWDR NDC5_01588_1.ge2 Azm= 30.00  histogram Id:  3
62---------------------------------------------------------------------------------------------------------------------------------------
63 PWDR histogram weight factor = 1.000
64 Final refinement wR = 4.18% on 1499 observations in this histogram
65 Other residuals: R = 3.05%, Rb = 4.25%, wRb = 6.03% wRmin = 8.71%
66
67 Refinement results for histogram: vPWDR NDC5_01588_1.ge2 Azm= 40.00
68---------------------------------------------------------------------------------------------------------------------------------------
69 Number of function calls: 7  No. of observations:  1499  No. of parameters:  29  User rejected:  0  Sp. gp. extinct:  0
70 Refinement time =    2.106s,    2.106s/cycle, for 1 cycles
71 wR =    5.39%, chi**2 =      601.628, GOF =   0.64
72
73 Histogram:  PWDR NDC5_01588_1.ge2 Azm= 40.00  histogram Id:  4
74---------------------------------------------------------------------------------------------------------------------------------------
75 PWDR histogram weight factor = 1.000
76 Final refinement wR = 5.39% on 1499 observations in this histogram
77 Other residuals: R = 4.09%, Rb = 5.23%, wRb = 6.78% wRmin = 8.51%
78
79 Refinement results for histogram: vPWDR NDC5_01588_1.ge2 Azm= 50.00
80---------------------------------------------------------------------------------------------------------------------------------------
81 Number of function calls: 7  No. of observations:  1499  No. of parameters:  29  User rejected:  0  Sp. gp. extinct:  0
82 Refinement time =    2.839s,    0.710s/cycle, for 4 cycles
83 wR =    5.63%, chi**2 =      680.194, GOF =   0.68
84
85 Histogram:  PWDR NDC5_01588_1.ge2 Azm= 50.00  histogram Id:  5
86---------------------------------------------------------------------------------------------------------------------------------------
87 PWDR histogram weight factor = 1.000
88 Final refinement wR = 5.63% on 1499 observations in this histogram
89 Other residuals: R = 4.24%, Rb = 4.97%, wRb = 6.13% wRmin = 8.36%
90
91 Refinement results for histogram: vPWDR NDC5_01588_1.ge2 Azm= 60.00
92---------------------------------------------------------------------------------------------------------------------------------------
93 Number of function calls: 12  No. of observations:  1499  No. of parameters:  29  User rejected:  0  Sp. gp. extinct:  0
94 Refinement time =    3.042s,    3.042s/cycle, for 1 cycles
95 wR =    5.89%, chi**2 =      720.968, GOF =   0.70
96
97 Histogram:  PWDR NDC5_01588_1.ge2 Azm= 60.00  histogram Id:  6
98---------------------------------------------------------------------------------------------------------------------------------------
99 PWDR histogram weight factor = 1.000
100 Final refinement wR = 5.89% on 1499 observations in this histogram
101 Other residuals: R = 4.29%, Rb = 5.18%, wRb = 6.24% wRmin = 8.49%
102
103 Refinement results for histogram: vPWDR NDC5_01588_1.ge2 Azm= 70.00
104---------------------------------------------------------------------------------------------------------------------------------------
105 Number of function calls: 7  No. of observations:  1499  No. of parameters:  29  User rejected:  0  Sp. gp. extinct:  0
106 Refinement time =    2.839s,    0.710s/cycle, for 4 cycles
107 wR =    5.48%, chi**2 =      567.109, GOF =   0.62
108
109 Histogram:  PWDR NDC5_01588_1.ge2 Azm= 70.00  histogram Id:  7
110---------------------------------------------------------------------------------------------------------------------------------------
111 PWDR histogram weight factor = 1.000
112 Final refinement wR = 5.48% on 1499 observations in this histogram
113 Other residuals: R = 4.12%, Rb = 4.46%, wRb = 5.73% wRmin = 8.91%
114
115 Refinement results for histogram: vPWDR NDC5_01588_1.ge2 Azm= 80.00
116---------------------------------------------------------------------------------------------------------------------------------------
117 Number of function calls: 7  No. of observations:  1499  No. of parameters:  29  User rejected:  0  Sp. gp. extinct:  0
118 Refinement time =    2.839s,    0.710s/cycle, for 4 cycles
119 wR =    6.20%, chi**2 =      726.926, GOF =   0.70
120
121 Histogram:  PWDR NDC5_01588_1.ge2 Azm= 80.00  histogram Id:  8
122---------------------------------------------------------------------------------------------------------------------------------------
123 PWDR histogram weight factor = 1.000
124 Final refinement wR = 6.20% on 1499 observations in this histogram
125 Other residuals: R = 4.84%, Rb = 5.27%, wRb = 6.31% wRmin = 8.90%
126
127 Refinement results for histogram: vPWDR NDC5_01588_1.ge2 Azm= 90.00
128---------------------------------------------------------------------------------------------------------------------------------------
129 Number of function calls: 5  No. of observations:  1499  No. of parameters:  29  User rejected:  0  Sp. gp. extinct:  0
130 Refinement time =    2.121s,    1.061s/cycle, for 2 cycles
131 wR =    8.48%, chi**2 =      1438.62, GOF =   0.99
132
133 Histogram:  PWDR NDC5_01588_1.ge2 Azm= 90.00  histogram Id:  9
134---------------------------------------------------------------------------------------------------------------------------------------
135 PWDR histogram weight factor = 1.000
136 Final refinement wR = 8.48% on 1499 observations in this histogram
137 Other residuals: R = 6.46%, Rb = 6.66%, wRb = 7.68% wRmin = 8.66%
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