************************************************************** Superflip Version: 03/16/09 15:32 Palatinus, L. & Chapuis, G.(2007): J. Appl. Cryst. 40, 786-790 http://superspace.epfl.ch/superflip ************************************************************** ----------------------------------------------- Start of the calculation: 23.DEC 2010, 20:24:46 ----------------------------------------------- ################################################################### # Following data were read from the input file or set as default: # ################################################################### Job title: 2010sl0008a ------------------------ Information about files: ------------------------ Name of the input file: superflip.input Density will be writen in xplor format to file superflip.xplor Warning: If the outputfile exists, it will be overwritten by the new density. Logfile will contain only basic information about the calculation. Logfile will contain information about the data coverage. ----------------------------- Crystallographic information: ----------------------------- Superspace dimension: 3 Dimension of the physical space: 3 Direct cell parameters: 6.3923 7.4769 21.6354 90.0000 90.0300 90.0000 Volume: 1034.05493 Reciprocal cell parameters: 0.1564 0.1337 0.0462 90.0000 89.9700 90.0000 Volume: 0.00097 Wilson plot will be based on this composition: C52H32N4F12 1 symmetry operations found, their list follows: 1: 1 0 0 0.0000 0 1 0 0.0000 0 0 1 0.0000 The structure is non-centrosymmetric. -------------------------- Settings of the algorithm: -------------------------- Number of voxels: 20 24 60 Total: 28800 Number of voxels for polishing: 32 40 120 Total: 153600 The density modification method will be charge flipping. Delta will be determined automatically. The iteration will be stopped when the convergence is detected or after 10000 cycles. After the regular iteration 5 cycles of "density polishing" will be applied. The random number generator will be initialized automatically. The whole calculation will be repeated 1times. Random initial phases will be assigned to the structure factors. Isotropic Debye-Waller factor: 2.500 Proportion of reflections to be treated as weak: 0.200 All reflections with sin(th)/lambda < 0.400 not present in the input data set will be treated a missing. The amplitudes of the missing reflections will be left unconstrained. The resulting density will be shifted and averaged according to the symmetry operations given above. Following symmetry operations will be used to locate the origin of symmetry: ################################## # Information about reflections: # ################################## Number of reflections in the input file: 13504 ------------------------- Averaging of reflections: ------------------------- Redundancy : 3.107 Rint :15.309 Maximum indices in expanded reflection set: 8 9 28 Number of reflections treated as missing: 12 ------------ Wilson Plot: ------------ circles: /SUM(f^2) dots : linear fit y = -3.1475 + -3.440 * [sin(theta)/lambda]^2 0.05724-| o o o -| Scale^2 -| -| . o o -| . . . o o 0.03343-| . . . -| o . o o -| . . . . o -| . . . o -| o o o . o o o 0.01952-| o . . . -| o o o o . . . -| o o . . . -| . . . o -| o o o o o o o o o o o o o o o o 0.01140-| o . . . . -| . . . -| . . -| -| 0.00666-| o I-------------------I-------------------I-------------------I-------------------I---------- 0.00 0.10 0.20 0.30 0.40 [sin(theta)/lambda]^2 Scale (F_obs = K * F_abs): 0.207 Biso: 1.720 ---------------------------------------------------------- Coverage statistics of the expanded reflections by shells: ---------------------------------------------------------- Resolution (sin(th)/l): 0.050 0.100 0.150 0.200 0.250 0.300 0.350 0.400 Resolution (d_min): 10.000 5.000 3.333 2.500 2.000 1.667 1.429 1.250 Obs. refl. in shell: 0 15 46 99 159 224 317 373 Total refl. in shell: 4 23 46 99 159 224 317 373 Coverage in shell: 0.0% 65.2% 100.0% 100.0% 100.0% 100.0% 100.0% 100.0% Commulative coverage: 0.0% 55.6% 83.6% 93.0% 96.4% 97.8% 98.6% 99.0% Resolution (sin(th)/l): 0.450 0.500 0.550 0.600 0.650 0.655 Resolution (d_min): 1.111 1.000 0.909 0.833 0.769 0.763 Obs. refl. in shell: 549 611 709 829 780 16 Total refl. in shell: 549 626 757 918 1101 108 Coverage in shell: 100.0% 97.6% 93.7% 90.3% 70.8% 14.8% Commulative coverage: 99.3% 98.9% 97.6% 96.0% 90.7% 89.1% ############# # Iteration # ############# Estimated delta: 0.4290 Random seed: 202446624 Searching for a proper delta: Current delta = 0.42899 (k_ed = 1.00000) Total/flipped ratio = 1.235. Increasing delta. Current delta = 0.45902 (k_ed = 1.07000) Total/flipped ratio = 1.029. Increasing delta. Current delta = 0.49115 (k_ed = 1.14490) Total/flipped ratio = 0.873. Criterion for delta fulfilled, continuing iteration. 20 R: 53.371 Charge: 144.08 Peaks: 1.19 Score: --- 30 R: 54.064 Charge: 133.23 Peaks: 1.28 Score: --- 40 R: 53.778 Charge: 131.11 Peaks: 1.29 Score: --- 50 R: 52.842 Charge: 130.67 Peaks: 1.36 Score: --- 60 R: 53.981 Charge: 127.38 Peaks: 1.40 Score: --- 70 R: 51.978 Charge: 127.47 Peaks: 1.40 Score: --- 80 R: 53.178 Charge: 127.34 Peaks: 1.38 Score: --- 90 R: 52.694 Charge: 128.73 Peaks: 1.39 Score: --- 100 R: 51.986 Charge: 130.57 Peaks: 1.40 Score: --- 200 R: 36.722 Charge: 96.14 Peaks: 2.20 Score: --- Calculation successfully converged after 257 cycles. Last iteration record: 257 R: 36.796 Charge: 93.90 Peaks: 2.19 Score: 13.31 5 cycles of noise suppression follow: 5 R: 32.104 Charge: 0.00 Peaks: 2.70 ##################################### # Checking the density for symmetry # ##################################### Symmetry operations compatible with the lattice and centering: Symmetry operation agreement factor 2_1(0,1,0): -x1 1/2+x2 -x3 5.098 XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX -1: -x1 -x2 -x3 66.657 XXXXXXXXXXXXXXXXX c(0,1,0): x1 -x2 1/2+x3 68.724 XXXXXXXXXXXXXXXX m(0,1,0): x1 -x2 x3 83.484 XXXXXXXX n(0,1,0): 1/2+x1 -x2 1/2+x3 83.891 XXXXXXXX 2(0,1,0): -x1 x2 -x3 96.267 XX a(0,1,0): 1/2+x1 -x2 x3 109.346 X ------------------------------------------------- Space group derived from the symmetry operations: ------------------------------------------------- Symmetry operations: 1: x1 x2 x3 2_1(0,1,0): -x1 1/2+x2 -x3 --------------------------------- Tentative space group symbol: P21 --------------------------------- ############################################ # Search for the origin of the space group # ############################################ Only trivial symmery is present, no symmetry search can be performed. You can obtain more information about the reconstructed reflection phases by using 'expandedlog yes'. Current FOM is the best until now. Saving the density. Properties of the saved density: Run Rvalue Peaks Symm. Der.SG 1 32.10 2.70 100.00 P21 Electron density written to file superflip.xplor Last run from 1 completed. Summary of all runs: Number of attempts : 1 Maximum cycles : 10000 Number of successes : 1 Success rate [%] : 100.0 Mean cycles per convergence(beta): 257 95% confidence interval for beta : 70 - 10151 95% confidence interval for SR : 0.63 - 1.00 --------------------------------------------- End of the calculation: 23.DEC 2010, 20:24:48 --------------------------------------------- Superflip version: 03/16/09 15:32