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