******************************************************************************** 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 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 Refinement results for histogram id 0: PWDR NDC5_01588_1.ge2 #0001 Azm= 0.00 --------------------------------------------------------------------------------------------------------------------------------------- Number of function calls: 7 No. of observations: 1500 No. of parameters: 29 User rejected: 0 Sp. gp. extinct: 0 Refinement time = 2.062s, 0.516s/cycle, for 4 cycles wR = 5.36%, chi**2 = 804.25, GOF = 0.74 Refinement results for histogram id 1: PWDR NDC5_01588_1.ge2 #0001 Azm= 10.00 --------------------------------------------------------------------------------------------------------------------------------------- Number of function calls: 5 No. of observations: 1500 No. of parameters: 29 User rejected: 0 Sp. gp. extinct: 0 Refinement time = 1.422s, 0.711s/cycle, for 2 cycles wR = 3.96%, chi**2 = 389.385, GOF = 0.51 Refinement results for histogram id 2: PWDR NDC5_01588_1.ge2 #0001 Azm= 20.00 --------------------------------------------------------------------------------------------------------------------------------------- Number of function calls: 5 No. of observations: 1500 No. of parameters: 29 User rejected: 0 Sp. gp. extinct: 0 Refinement time = 1.619s, 0.810s/cycle, for 2 cycles wR = 4.28%, chi**2 = 410.489, GOF = 0.53 Refinement results for histogram id 3: PWDR NDC5_01588_1.ge2 #0001 Azm= 30.00 --------------------------------------------------------------------------------------------------------------------------------------- Number of function calls: 3 No. of observations: 1500 No. of parameters: 29 User rejected: 0 Sp. gp. extinct: 0 Refinement time = 0.695s, 0.695s/cycle, for 1 cycles wR = 4.45%, chi**2 = 444.877, GOF = 0.55 Refinement results for histogram id 4: PWDR NDC5_01588_1.ge2 #0001 Azm= 40.00 --------------------------------------------------------------------------------------------------------------------------------------- Number of function calls: 4 No. of observations: 1500 No. of parameters: 29 User rejected: 0 Sp. gp. extinct: 0 Refinement time = 0.906s, 0.906s/cycle, for 1 cycles wR = 5.92%, chi**2 = 821.166, GOF = 0.75 Refinement results for histogram id 5: PWDR NDC5_01588_1.ge2 #0001 Azm= 50.00 --------------------------------------------------------------------------------------------------------------------------------------- Number of function calls: 6 No. of observations: 1500 No. of parameters: 29 User rejected: 0 Sp. gp. extinct: 0 Refinement time = 1.234s, 1.234s/cycle, for 1 cycles wR = 6.36%, chi**2 = 978.744, GOF = 0.82 Refinement results for histogram id 6: PWDR NDC5_01588_1.ge2 #0001 Azm= 60.00 --------------------------------------------------------------------------------------------------------------------------------------- Number of function calls: 6 No. of observations: 1500 No. of parameters: 29 User rejected: 0 Sp. gp. extinct: 0 Refinement time = 1.234s, 1.234s/cycle, for 1 cycles wR = 7.83%, chi**2 = 1433.97, GOF = 0.99 Refinement results for histogram id 7: PWDR NDC5_01588_1.ge2 #0001 Azm= 70.00 --------------------------------------------------------------------------------------------------------------------------------------- Number of function calls: 3 No. of observations: 1500 No. of parameters: 29 User rejected: 0 Sp. gp. extinct: 0 Refinement time = 0.703s, 0.703s/cycle, for 1 cycles wR = 7.71%, chi**2 = 1262.47, GOF = 0.93 Refinement results for histogram id 8: PWDR NDC5_01588_1.ge2 #0001 Azm= 80.00 --------------------------------------------------------------------------------------------------------------------------------------- Number of function calls: 7 No. of observations: 1500 No. of parameters: 29 User rejected: 0 Sp. gp. extinct: 0 Refinement time = 1.954s, 0.489s/cycle, for 4 cycles wR = 8.10%, chi**2 = 1394.97, GOF = 0.97 Refinement results for histogram id 9: PWDR NDC5_01588_1.ge2 #0001 Azm= 90.00 --------------------------------------------------------------------------------------------------------------------------------------- Number of function calls: 5 No. of observations: 1500 No. of parameters: 29 User rejected: 0 Sp. gp. extinct: 0 Refinement time = 1.062s, 1.062s/cycle, for 1 cycles wR = 10.69%, chi**2 = 2561.53, GOF = 1.32