******************************************************************************** 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) ******************************************************************************** Least squares controls: Refinement type: analytic Hessian Maximum number of cycles: 3 Initial shift factor: 1.000 Sequential refinement controls: Copy of histogram results to next: False Process histograms in reverse order: False Refinement results for histogram: vPWDR NDC5_01588_1.ge2 Azm= 0.00 --------------------------------------------------------------------------------------------------------------------------------------- Number of function calls: 7 No. of observations: 1499 No. of parameters: 29 User rejected: 0 Sp. gp. extinct: 0 Refinement time = 2.901s, 0.725s/cycle, for 4 cycles wR = 5.52%, chi**2 = 750.115, GOF = 0.71 Histogram: PWDR NDC5_01588_1.ge2 Azm= 0.00 histogram Id: 0 --------------------------------------------------------------------------------------------------------------------------------------- PWDR histogram weight factor = 1.000 Final refinement wR = 5.52% on 1499 observations in this histogram Other residuals: R = 4.05%, Rb = 4.87%, wRb = 6.43% wRmin = 7.80% Refinement results for histogram: vPWDR NDC5_01588_1.ge2 Azm= 10.00 --------------------------------------------------------------------------------------------------------------------------------------- Number of function calls: 18 No. of observations: 1499 No. of parameters: 29 User rejected: 0 Sp. gp. extinct: 0 Refinement time = 5.117s, 1.706s/cycle, for 3 cycles wR = 3.98%, chi**2 = 346.818, GOF = 0.49 Histogram: PWDR NDC5_01588_1.ge2 Azm= 10.00 histogram Id: 1 --------------------------------------------------------------------------------------------------------------------------------------- PWDR histogram weight factor = 1.000 Final refinement wR = 3.98% on 1499 observations in this histogram Other residuals: R = 2.89%, Rb = 3.78%, wRb = 5.12% wRmin = 8.28% Refinement results for histogram: vPWDR NDC5_01588_1.ge2 Azm= 20.00 --------------------------------------------------------------------------------------------------------------------------------------- Number of function calls: 5 No. of observations: 1499 No. of parameters: 29 User rejected: 0 Sp. gp. extinct: 0 Refinement time = 2.121s, 1.061s/cycle, for 2 cycles wR = 3.96%, chi**2 = 308.948, GOF = 0.46 Histogram: PWDR NDC5_01588_1.ge2 Azm= 20.00 histogram Id: 2 --------------------------------------------------------------------------------------------------------------------------------------- PWDR histogram weight factor = 1.000 Final refinement wR = 3.96% on 1499 observations in this histogram Other residuals: R = 2.99%, Rb = 4.08%, wRb = 5.34% wRmin = 8.72% Refinement results for histogram: vPWDR NDC5_01588_1.ge2 Azm= 30.00 --------------------------------------------------------------------------------------------------------------------------------------- Number of function calls: 10 No. of observations: 1499 No. of parameters: 29 User rejected: 0 Sp. gp. extinct: 0 Refinement time = 3.058s, 1.529s/cycle, for 2 cycles wR = 4.18%, chi**2 = 345.773, GOF = 0.48 Histogram: PWDR NDC5_01588_1.ge2 Azm= 30.00 histogram Id: 3 --------------------------------------------------------------------------------------------------------------------------------------- PWDR histogram weight factor = 1.000 Final refinement wR = 4.18% on 1499 observations in this histogram Other residuals: R = 3.05%, Rb = 4.25%, wRb = 6.03% wRmin = 8.71% Refinement results for histogram: vPWDR NDC5_01588_1.ge2 Azm= 40.00 --------------------------------------------------------------------------------------------------------------------------------------- Number of function calls: 7 No. of observations: 1499 No. of parameters: 29 User rejected: 0 Sp. gp. extinct: 0 Refinement time = 2.106s, 2.106s/cycle, for 1 cycles wR = 5.39%, chi**2 = 601.628, GOF = 0.64 Histogram: PWDR NDC5_01588_1.ge2 Azm= 40.00 histogram Id: 4 --------------------------------------------------------------------------------------------------------------------------------------- PWDR histogram weight factor = 1.000 Final refinement wR = 5.39% on 1499 observations in this histogram Other residuals: R = 4.09%, Rb = 5.23%, wRb = 6.78% wRmin = 8.51% Refinement results for histogram: vPWDR NDC5_01588_1.ge2 Azm= 50.00 --------------------------------------------------------------------------------------------------------------------------------------- Number of function calls: 7 No. of observations: 1499 No. of parameters: 29 User rejected: 0 Sp. gp. extinct: 0 Refinement time = 2.839s, 0.710s/cycle, for 4 cycles wR = 5.63%, chi**2 = 680.194, GOF = 0.68 Histogram: PWDR NDC5_01588_1.ge2 Azm= 50.00 histogram Id: 5 --------------------------------------------------------------------------------------------------------------------------------------- PWDR histogram weight factor = 1.000 Final refinement wR = 5.63% on 1499 observations in this histogram Other residuals: R = 4.24%, Rb = 4.97%, wRb = 6.13% wRmin = 8.36% Refinement results for histogram: vPWDR NDC5_01588_1.ge2 Azm= 60.00 --------------------------------------------------------------------------------------------------------------------------------------- Number of function calls: 12 No. of observations: 1499 No. of parameters: 29 User rejected: 0 Sp. gp. extinct: 0 Refinement time = 3.042s, 3.042s/cycle, for 1 cycles wR = 5.89%, chi**2 = 720.968, GOF = 0.70 Histogram: PWDR NDC5_01588_1.ge2 Azm= 60.00 histogram Id: 6 --------------------------------------------------------------------------------------------------------------------------------------- PWDR histogram weight factor = 1.000 Final refinement wR = 5.89% on 1499 observations in this histogram Other residuals: R = 4.29%, Rb = 5.18%, wRb = 6.24% wRmin = 8.49% Refinement results for histogram: vPWDR NDC5_01588_1.ge2 Azm= 70.00 --------------------------------------------------------------------------------------------------------------------------------------- Number of function calls: 7 No. of observations: 1499 No. of parameters: 29 User rejected: 0 Sp. gp. extinct: 0 Refinement time = 2.839s, 0.710s/cycle, for 4 cycles wR = 5.48%, chi**2 = 567.109, GOF = 0.62 Histogram: PWDR NDC5_01588_1.ge2 Azm= 70.00 histogram Id: 7 --------------------------------------------------------------------------------------------------------------------------------------- PWDR histogram weight factor = 1.000 Final refinement wR = 5.48% on 1499 observations in this histogram Other residuals: R = 4.12%, Rb = 4.46%, wRb = 5.73% wRmin = 8.91% Refinement results for histogram: vPWDR NDC5_01588_1.ge2 Azm= 80.00 --------------------------------------------------------------------------------------------------------------------------------------- Number of function calls: 7 No. of observations: 1499 No. of parameters: 29 User rejected: 0 Sp. gp. extinct: 0 Refinement time = 2.839s, 0.710s/cycle, for 4 cycles wR = 6.20%, chi**2 = 726.926, GOF = 0.70 Histogram: PWDR NDC5_01588_1.ge2 Azm= 80.00 histogram Id: 8 --------------------------------------------------------------------------------------------------------------------------------------- PWDR histogram weight factor = 1.000 Final refinement wR = 6.20% on 1499 observations in this histogram Other residuals: R = 4.84%, Rb = 5.27%, wRb = 6.31% wRmin = 8.90% Refinement results for histogram: vPWDR NDC5_01588_1.ge2 Azm= 90.00 --------------------------------------------------------------------------------------------------------------------------------------- Number of function calls: 5 No. of observations: 1499 No. of parameters: 29 User rejected: 0 Sp. gp. extinct: 0 Refinement time = 2.121s, 1.061s/cycle, for 2 cycles wR = 8.48%, chi**2 = 1438.62, GOF = 0.99 Histogram: PWDR NDC5_01588_1.ge2 Azm= 90.00 histogram Id: 9 --------------------------------------------------------------------------------------------------------------------------------------- PWDR histogram weight factor = 1.000 Final refinement wR = 8.48% on 1499 observations in this histogram Other residuals: R = 6.46%, Rb = 6.66%, wRb = 7.68% wRmin = 8.66%