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General Structure Analysis System-II Crystal Structure Refinement
by Robert B. Von Dreele & Brian H. Toby
Argonne National Laboratory(C), 2010
This product includes software developed by the UChicago Argonne, LLC,
as Operator of Argonne National Laboratory.
Please cite:
B.H. Toby & R.B. Von Dreele, J. Appl. Cryst. 46, 544-549 (2013)
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Least squares controls:
Refinement type: analytic Hessian
Maximum number of cycles: 10
Regularize hydrogens (if any): False
Initial shift factor: 1.000
Sequential refinement controls:
Copy of histogram results to next: False
Process histograms in reverse order: False
Starting refinement with 18 Frozen variables
Refinement results for histogram id 0: PWDR OH_00.fxye Bank 1
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The following refined variables have previously been frozen due to exceeding limits:
0::AUiso:2
Number of function calls: 4 No. of observations: 10708 No. of parameters: 25 User rejected: 0 Sp. gp. extinct: 0
Refinement time = 2.257s, 2.257s/cycle, for 1 cycles
wR = 13.60%, chi**2 = 11902.4, GOF = 1.06
PWDR histogram weight factor = 1.000
Final refinement wR = 13.60% on 10708 observations in this histogram
Other residuals: R = 10.23%, R-bkg = 8.93%, wR-bkg = 13.60% wRmin = 12.90%
Refinement results for histogram id 1: PWDR OH_04.fxye Bank 1
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The following refined variables have previously been frozen due to exceeding limits:
0::AUiso:2
Number of function calls: 3 No. of observations: 10708 No. of parameters: 25 User rejected: 0 Sp. gp. extinct: 0
Refinement time = 2.086s, 2.086s/cycle, for 1 cycles
wR = 13.26%, chi**2 = 11345.2, GOF = 1.03
PWDR histogram weight factor = 1.000
Final refinement wR = 13.26% on 10708 observations in this histogram
Other residuals: R = 9.99%, R-bkg = 8.64%, wR-bkg = 13.26% wRmin = 12.89%
Refinement results for histogram id 2: PWDR OH_09.fxye Bank 1
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The following refined variables have previously been frozen due to exceeding limits:
0::AUiso:2
Number of function calls: 8 No. of observations: 10708 No. of parameters: 25 User rejected: 0 Sp. gp. extinct: 0
Refinement time = 5.272s, 2.636s/cycle, for 2 cycles
wR = 12.94%, chi**2 = 10846.6, GOF = 1.01
PWDR histogram weight factor = 1.000
Final refinement wR = 12.94% on 10708 observations in this histogram
Other residuals: R = 9.60%, R-bkg = 8.11%, wR-bkg = 12.94% wRmin = 12.86%
Refinement results for histogram id 3: PWDR OH_14.fxye Bank 1
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The following refined variables have previously been frozen due to exceeding limits:
0::AUiso:2
Number of function calls: 8 No. of observations: 10708 No. of parameters: 25 User rejected: 0 Sp. gp. extinct: 0
Refinement time = 4.205s, 2.102s/cycle, for 2 cycles
wR = 12.96%, chi**2 = 10711.5, GOF = 1.00
PWDR histogram weight factor = 1.000
Final refinement wR = 12.96% on 10708 observations in this histogram
Other residuals: R = 9.66%, R-bkg = 8.10%, wR-bkg = 12.96% wRmin = 12.96%
Refinement results for histogram id 4: PWDR OH_19.fxye Bank 1
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The following refined variables have previously been frozen due to exceeding limits:
0::AUiso:2
Number of function calls: 4 No. of observations: 10708 No. of parameters: 25 User rejected: 0 Sp. gp. extinct: 0
Refinement time = 2.713s, 2.713s/cycle, for 1 cycles
wR = 13.16%, chi**2 = 10875.4, GOF = 1.01
PWDR histogram weight factor = 1.000
Final refinement wR = 13.16% on 10708 observations in this histogram
Other residuals: R = 9.64%, R-bkg = 8.03%, wR-bkg = 13.16% wRmin = 13.06%
Refinement results for histogram id 5: PWDR OH_22.fxye Bank 1
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Number of function calls: 8 No. of observations: 10708 No. of parameters: 26 User rejected: 0 Sp. gp. extinct: 0
Refinement time = 5.012s, 2.506s/cycle, for 2 cycles
wR = 13.98%, chi**2 = 11925.9, GOF = 1.06
PWDR histogram weight factor = 1.000
Final refinement wR = 13.98% on 10708 observations in this histogram
Other residuals: R = 10.33%, R-bkg = 8.88%, wR-bkg = 13.98% wRmin = 13.24%
Refinement results for histogram id 6: PWDR OH_24.fxye Bank 1
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The following refined variables have previously been frozen due to exceeding limits:
0::AUiso:2
Number of function calls: 3 No. of observations: 10708 No. of parameters: 25 User rejected: 0 Sp. gp. extinct: 0
Refinement time = 2.690s, 2.690s/cycle, for 1 cycles
wR = 14.48%, chi**2 = 12638.7, GOF = 1.09
PWDR histogram weight factor = 1.000
Final refinement wR = 14.48% on 10708 observations in this histogram
Other residuals: R = 10.83%, R-bkg = 9.62%, wR-bkg = 14.48% wRmin = 13.33%
Refinement results for histogram id 7: PWDR OH_26.fxye Bank 1
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The following refined variables have previously been frozen due to exceeding limits:
0::AUiso:2
Number of function calls: 8 No. of observations: 10708 No. of parameters: 25 User rejected: 0 Sp. gp. extinct: 0
Refinement time = 4.857s, 2.428s/cycle, for 2 cycles
wR = 15.48%, chi**2 = 14157.5, GOF = 1.15
PWDR histogram weight factor = 1.000
Final refinement wR = 15.48% on 10708 observations in this histogram
Other residuals: R = 11.59%, R-bkg = 10.44%, wR-bkg = 15.48% wRmin = 13.46%
Refinement results for histogram id 8: PWDR OH_28.fxye Bank 1
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Number of function calls: 3 No. of observations: 10708 No. of parameters: 26 User rejected: 0 Sp. gp. extinct: 0
Refinement time = 2.352s, 2.352s/cycle, for 1 cycles
wR = 15.18%, chi**2 = 13338.8, GOF = 1.12
PWDR histogram weight factor = 1.000
Final refinement wR = 15.18% on 10708 observations in this histogram
Other residuals: R = 11.58%, R-bkg = 10.76%, wR-bkg = 15.18% wRmin = 13.60%
Refinement results for histogram id 9: PWDR OH_30.fxye Bank 1
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Number of function calls: 5 No. of observations: 10708 No. of parameters: 26 User rejected: 0 Sp. gp. extinct: 0
Refinement time = 3.118s, 3.118s/cycle, for 1 cycles
wR = 15.16%, chi**2 = 13262.8, GOF = 1.11
PWDR histogram weight factor = 1.000
Final refinement wR = 15.16% on 10708 observations in this histogram
Other residuals: R = 11.28%, R-bkg = 10.27%, wR-bkg = 15.16% wRmin = 13.62%
Refinement results for histogram id 10: PWDR OH_32.fxye Bank 1
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Number of function calls: 4 No. of observations: 10708 No. of parameters: 26 User rejected: 0 Sp. gp. extinct: 0
Refinement time = 3.121s, 3.121s/cycle, for 1 cycles
wR = 15.66%, chi**2 = 13991.6, GOF = 1.14
PWDR histogram weight factor = 1.000
Final refinement wR = 15.66% on 10708 observations in this histogram
Other residuals: R = 11.98%, R-bkg = 10.94%, wR-bkg = 15.66% wRmin = 13.70%
Refinement results for histogram id 11: PWDR OH_35.fxye Bank 1
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Number of function calls: 11 No. of observations: 10708 No. of parameters: 26 User rejected: 0 Sp. gp. extinct: 0
Refinement time = 7.358s, 2.453s/cycle, for 3 cycles
wR = 15.19%, chi**2 = 13036.5, GOF = 1.10
PWDR histogram weight factor = 1.000
Final refinement wR = 15.19% on 10708 observations in this histogram
Other residuals: R = 11.77%, R-bkg = 11.01%, wR-bkg = 15.19% wRmin = 13.77%
Refinement results for histogram id 12: PWDR OH_38.fxye Bank 1
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Number of function calls: 8 No. of observations: 10708 No. of parameters: 26 User rejected: 0 Sp. gp. extinct: 0
Refinement time = 5.510s, 2.755s/cycle, for 2 cycles
wR = 15.41%, chi**2 = 13270, GOF = 1.11
PWDR histogram weight factor = 1.000
Final refinement wR = 15.41% on 10708 observations in this histogram
Other residuals: R = 12.12%, R-bkg = 11.43%, wR-bkg = 15.41% wRmin = 13.84%
Refinement results for histogram id 13: PWDR OH_41.fxye Bank 1
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Number of function calls: 5 No. of observations: 10708 No. of parameters: 26 User rejected: 0 Sp. gp. extinct: 0
Refinement time = 3.448s, 3.448s/cycle, for 1 cycles
wR = 14.99%, chi**2 = 12476.4, GOF = 1.08
PWDR histogram weight factor = 1.000
Final refinement wR = 14.99% on 10708 observations in this histogram
Other residuals: R = 11.69%, R-bkg = 10.95%, wR-bkg = 14.99% wRmin = 13.89%
Refinement results for histogram id 14: PWDR OH_45.fxye Bank 1
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Number of function calls: 4 No. of observations: 10708 No. of parameters: 26 User rejected: 0 Sp. gp. extinct: 0
Refinement time = 3.075s, 3.075s/cycle, for 1 cycles
wR = 16.10%, chi**2 = 14359, GOF = 1.16
PWDR histogram weight factor = 1.000
Final refinement wR = 16.10% on 10708 observations in this histogram
Other residuals: R = 12.84%, R-bkg = 12.45%, wR-bkg = 16.10% wRmin = 13.91%
Refinement results for histogram id 15: PWDR OH_49.fxye Bank 1
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Number of function calls: 4 No. of observations: 10708 No. of parameters: 26 User rejected: 0 Sp. gp. extinct: 0
Refinement time = 3.057s, 3.057s/cycle, for 1 cycles
wR = 16.19%, chi**2 = 14574.8, GOF = 1.17
PWDR histogram weight factor = 1.000
Final refinement wR = 16.19% on 10708 observations in this histogram
Other residuals: R = 13.12%, R-bkg = 12.90%, wR-bkg = 16.19% wRmin = 13.88%
Refinement results for histogram id 16: PWDR OH_53.fxye Bank 1
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Number of function calls: 11 No. of observations: 10708 No. of parameters: 26 User rejected: 0 Sp. gp. extinct: 0
Refinement time = 7.420s, 2.473s/cycle, for 3 cycles
wR = 16.54%, chi**2 = 15393.6, GOF = 1.20
PWDR histogram weight factor = 1.000
Final refinement wR = 16.54% on 10708 observations in this histogram
Other residuals: R = 13.39%, R-bkg = 13.24%, wR-bkg = 16.54% wRmin = 13.79%
Ending refinement with 18 Frozen variables (0 added now)