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