source: Tutorials/ParameterLimits/data/SeqFit.lst @ 4631

Last change on this file since 4631 was 4631, checked in by toby, 15 months ago

Parameter limits tutorial

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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 Least squares controls:
11 Refinement type: analytic Hessian
12 Maximum number of cycles: 10
13 Regularize hydrogens (if any): False
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 Starting refinement with 18 Frozen variables
20
21
22 Refinement results for histogram id 0: PWDR OH_00.fxye Bank 1
23---------------------------------------------------------------------------------------------------------------------------------------
24 The following refined variables have previously been frozen due to exceeding limits:
25        0::AUiso:2
26 Number of function calls: 4 No. of observations: 10708 No. of parameters: 25 User rejected: 0 Sp. gp. extinct: 0
27 Refinement time =    2.257s,    2.257s/cycle, for 1 cycles
28 wR =   13.60%, chi**2 =      11902.4, GOF =   1.06
29 PWDR histogram weight factor = 1.000
30 Final refinement wR = 13.60% on 10708 observations in this histogram
31 Other residuals: R = 10.23%, R-bkg = 8.93%, wR-bkg = 13.60% wRmin = 12.90%
32
33 Refinement results for histogram id 1: PWDR OH_04.fxye Bank 1
34---------------------------------------------------------------------------------------------------------------------------------------
35 The following refined variables have previously been frozen due to exceeding limits:
36        0::AUiso:2
37 Number of function calls: 3 No. of observations: 10708 No. of parameters: 25 User rejected: 0 Sp. gp. extinct: 0
38 Refinement time =    2.086s,    2.086s/cycle, for 1 cycles
39 wR =   13.26%, chi**2 =      11345.2, GOF =   1.03
40 PWDR histogram weight factor = 1.000
41 Final refinement wR = 13.26% on 10708 observations in this histogram
42 Other residuals: R = 9.99%, R-bkg = 8.64%, wR-bkg = 13.26% wRmin = 12.89%
43
44 Refinement results for histogram id 2: PWDR OH_09.fxye Bank 1
45---------------------------------------------------------------------------------------------------------------------------------------
46 The following refined variables have previously been frozen due to exceeding limits:
47        0::AUiso:2
48 Number of function calls: 8 No. of observations: 10708 No. of parameters: 25 User rejected: 0 Sp. gp. extinct: 0
49 Refinement time =    5.272s,    2.636s/cycle, for 2 cycles
50 wR =   12.94%, chi**2 =      10846.6, GOF =   1.01
51 PWDR histogram weight factor = 1.000
52 Final refinement wR = 12.94% on 10708 observations in this histogram
53 Other residuals: R = 9.60%, R-bkg = 8.11%, wR-bkg = 12.94% wRmin = 12.86%
54
55 Refinement results for histogram id 3: PWDR OH_14.fxye Bank 1
56---------------------------------------------------------------------------------------------------------------------------------------
57 The following refined variables have previously been frozen due to exceeding limits:
58        0::AUiso:2
59 Number of function calls: 8 No. of observations: 10708 No. of parameters: 25 User rejected: 0 Sp. gp. extinct: 0
60 Refinement time =    4.205s,    2.102s/cycle, for 2 cycles
61 wR =   12.96%, chi**2 =      10711.5, GOF =   1.00
62 PWDR histogram weight factor = 1.000
63 Final refinement wR = 12.96% on 10708 observations in this histogram
64 Other residuals: R = 9.66%, R-bkg = 8.10%, wR-bkg = 12.96% wRmin = 12.96%
65
66 Refinement results for histogram id 4: PWDR OH_19.fxye Bank 1
67---------------------------------------------------------------------------------------------------------------------------------------
68 The following refined variables have previously been frozen due to exceeding limits:
69        0::AUiso:2
70 Number of function calls: 4 No. of observations: 10708 No. of parameters: 25 User rejected: 0 Sp. gp. extinct: 0
71 Refinement time =    2.713s,    2.713s/cycle, for 1 cycles
72 wR =   13.16%, chi**2 =      10875.4, GOF =   1.01
73 PWDR histogram weight factor = 1.000
74 Final refinement wR = 13.16% on 10708 observations in this histogram
75 Other residuals: R = 9.64%, R-bkg = 8.03%, wR-bkg = 13.16% wRmin = 13.06%
76
77 Refinement results for histogram id 5: PWDR OH_22.fxye Bank 1
78---------------------------------------------------------------------------------------------------------------------------------------
79 Number of function calls: 8 No. of observations: 10708 No. of parameters: 26 User rejected: 0 Sp. gp. extinct: 0
80 Refinement time =    5.012s,    2.506s/cycle, for 2 cycles
81 wR =   13.98%, chi**2 =      11925.9, GOF =   1.06
82 PWDR histogram weight factor = 1.000
83 Final refinement wR = 13.98% on 10708 observations in this histogram
84 Other residuals: R = 10.33%, R-bkg = 8.88%, wR-bkg = 13.98% wRmin = 13.24%
85
86 Refinement results for histogram id 6: PWDR OH_24.fxye Bank 1
87---------------------------------------------------------------------------------------------------------------------------------------
88 The following refined variables have previously been frozen due to exceeding limits:
89        0::AUiso:2
90 Number of function calls: 3 No. of observations: 10708 No. of parameters: 25 User rejected: 0 Sp. gp. extinct: 0
91 Refinement time =    2.690s,    2.690s/cycle, for 1 cycles
92 wR =   14.48%, chi**2 =      12638.7, GOF =   1.09
93 PWDR histogram weight factor = 1.000
94 Final refinement wR = 14.48% on 10708 observations in this histogram
95 Other residuals: R = 10.83%, R-bkg = 9.62%, wR-bkg = 14.48% wRmin = 13.33%
96
97 Refinement results for histogram id 7: PWDR OH_26.fxye Bank 1
98---------------------------------------------------------------------------------------------------------------------------------------
99 The following refined variables have previously been frozen due to exceeding limits:
100        0::AUiso:2
101 Number of function calls: 8 No. of observations: 10708 No. of parameters: 25 User rejected: 0 Sp. gp. extinct: 0
102 Refinement time =    4.857s,    2.428s/cycle, for 2 cycles
103 wR =   15.48%, chi**2 =      14157.5, GOF =   1.15
104 PWDR histogram weight factor = 1.000
105 Final refinement wR = 15.48% on 10708 observations in this histogram
106 Other residuals: R = 11.59%, R-bkg = 10.44%, wR-bkg = 15.48% wRmin = 13.46%
107
108 Refinement results for histogram id 8: PWDR OH_28.fxye Bank 1
109---------------------------------------------------------------------------------------------------------------------------------------
110 Number of function calls: 3 No. of observations: 10708 No. of parameters: 26 User rejected: 0 Sp. gp. extinct: 0
111 Refinement time =    2.352s,    2.352s/cycle, for 1 cycles
112 wR =   15.18%, chi**2 =      13338.8, GOF =   1.12
113 PWDR histogram weight factor = 1.000
114 Final refinement wR = 15.18% on 10708 observations in this histogram
115 Other residuals: R = 11.58%, R-bkg = 10.76%, wR-bkg = 15.18% wRmin = 13.60%
116
117 Refinement results for histogram id 9: PWDR OH_30.fxye Bank 1
118---------------------------------------------------------------------------------------------------------------------------------------
119 Number of function calls: 5 No. of observations: 10708 No. of parameters: 26 User rejected: 0 Sp. gp. extinct: 0
120 Refinement time =    3.118s,    3.118s/cycle, for 1 cycles
121 wR =   15.16%, chi**2 =      13262.8, GOF =   1.11
122 PWDR histogram weight factor = 1.000
123 Final refinement wR = 15.16% on 10708 observations in this histogram
124 Other residuals: R = 11.28%, R-bkg = 10.27%, wR-bkg = 15.16% wRmin = 13.62%
125
126 Refinement results for histogram id 10: PWDR OH_32.fxye Bank 1
127---------------------------------------------------------------------------------------------------------------------------------------
128 Number of function calls: 4 No. of observations: 10708 No. of parameters: 26 User rejected: 0 Sp. gp. extinct: 0
129 Refinement time =    3.121s,    3.121s/cycle, for 1 cycles
130 wR =   15.66%, chi**2 =      13991.6, GOF =   1.14
131 PWDR histogram weight factor = 1.000
132 Final refinement wR = 15.66% on 10708 observations in this histogram
133 Other residuals: R = 11.98%, R-bkg = 10.94%, wR-bkg = 15.66% wRmin = 13.70%
134
135 Refinement results for histogram id 11: PWDR OH_35.fxye Bank 1
136---------------------------------------------------------------------------------------------------------------------------------------
137 Number of function calls: 11 No. of observations: 10708 No. of parameters: 26 User rejected: 0 Sp. gp. extinct: 0
138 Refinement time =    7.358s,    2.453s/cycle, for 3 cycles
139 wR =   15.19%, chi**2 =      13036.5, GOF =   1.10
140 PWDR histogram weight factor = 1.000
141 Final refinement wR = 15.19% on 10708 observations in this histogram
142 Other residuals: R = 11.77%, R-bkg = 11.01%, wR-bkg = 15.19% wRmin = 13.77%
143
144 Refinement results for histogram id 12: PWDR OH_38.fxye Bank 1
145---------------------------------------------------------------------------------------------------------------------------------------
146 Number of function calls: 8 No. of observations: 10708 No. of parameters: 26 User rejected: 0 Sp. gp. extinct: 0
147 Refinement time =    5.510s,    2.755s/cycle, for 2 cycles
148 wR =   15.41%, chi**2 =        13270, GOF =   1.11
149 PWDR histogram weight factor = 1.000
150 Final refinement wR = 15.41% on 10708 observations in this histogram
151 Other residuals: R = 12.12%, R-bkg = 11.43%, wR-bkg = 15.41% wRmin = 13.84%
152
153 Refinement results for histogram id 13: PWDR OH_41.fxye Bank 1
154---------------------------------------------------------------------------------------------------------------------------------------
155 Number of function calls: 5 No. of observations: 10708 No. of parameters: 26 User rejected: 0 Sp. gp. extinct: 0
156 Refinement time =    3.448s,    3.448s/cycle, for 1 cycles
157 wR =   14.99%, chi**2 =      12476.4, GOF =   1.08
158 PWDR histogram weight factor = 1.000
159 Final refinement wR = 14.99% on 10708 observations in this histogram
160 Other residuals: R = 11.69%, R-bkg = 10.95%, wR-bkg = 14.99% wRmin = 13.89%
161
162 Refinement results for histogram id 14: PWDR OH_45.fxye Bank 1
163---------------------------------------------------------------------------------------------------------------------------------------
164 Number of function calls: 4 No. of observations: 10708 No. of parameters: 26 User rejected: 0 Sp. gp. extinct: 0
165 Refinement time =    3.075s,    3.075s/cycle, for 1 cycles
166 wR =   16.10%, chi**2 =        14359, GOF =   1.16
167 PWDR histogram weight factor = 1.000
168 Final refinement wR = 16.10% on 10708 observations in this histogram
169 Other residuals: R = 12.84%, R-bkg = 12.45%, wR-bkg = 16.10% wRmin = 13.91%
170
171 Refinement results for histogram id 15: PWDR OH_49.fxye Bank 1
172---------------------------------------------------------------------------------------------------------------------------------------
173 Number of function calls: 4 No. of observations: 10708 No. of parameters: 26 User rejected: 0 Sp. gp. extinct: 0
174 Refinement time =    3.057s,    3.057s/cycle, for 1 cycles
175 wR =   16.19%, chi**2 =      14574.8, GOF =   1.17
176 PWDR histogram weight factor = 1.000
177 Final refinement wR = 16.19% on 10708 observations in this histogram
178 Other residuals: R = 13.12%, R-bkg = 12.90%, wR-bkg = 16.19% wRmin = 13.88%
179
180 Refinement results for histogram id 16: PWDR OH_53.fxye Bank 1
181---------------------------------------------------------------------------------------------------------------------------------------
182 Number of function calls: 11 No. of observations: 10708 No. of parameters: 26 User rejected: 0 Sp. gp. extinct: 0
183 Refinement time =    7.420s,    2.473s/cycle, for 3 cycles
184 wR =   16.54%, chi**2 =      15393.6, GOF =   1.20
185 PWDR histogram weight factor = 1.000
186 Final refinement wR = 16.54% on 10708 observations in this histogram
187 Other residuals: R = 13.39%, R-bkg = 13.24%, wR-bkg = 16.54% wRmin = 13.79%
188
189Ending refinement with 18 Frozen variables (0 added now)
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