----------------------------------------------- Start of the calculation: 14.AUG 2006, 09:32:06 ----------------------------------------------- ################################################################### # Following data were read from the input file or set as default: # ################################################################### Job title: 99srv188 ------------------------ Information about files: ------------------------ Name of the input file: 99srv188.txt Density will be writen in xplor format to file example1.m81 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: 9.3730 9.5730 9.7720 77.8600 62.0600 67.1000 Volume: 713.1432 Reciprocal cell parameters: 0.1282 0.1135 0.1159 91.9702 115.4297 109.6609 Volume: 0.0014 2 symmetry operations found, their list follows: 1: 1 0 0 0.0000 2: -1 0 0 0.0000 0 1 0 0.0000 0 -1 0 0.0000 0 0 1 0.0000 0 0 -1 0.0000 The structure is centrosymmetric. -------------------------- Settings of the algorithm: -------------------------- Number of voxels: 60 60 64 Total: 230400 Delta will be determined automatically. The random number generator will be initialized automatically. Isotropic Debye-Waller factor: 0.000 Proportion of reflections to be treated as weak: 0.000 The resulting density will be shifted and averaged according to the symmetry operations given above. The symmetry operations used for location of the origin of symmetry will be found automatically. ################################## # Information about reflections: # ################################## Number of reflections in the input file: 2614 The list of reflections will be assumed to contain only symmetry-inequivalent reflections. Maximum indices in expanded reflection set: 11 11 12 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 13 34 61 105 150 207 270 Total refl. in shell: 0 13 34 61 105 150 207 270 Coverage in shell: 0.0% 100.0% 100.0% 100.0% 100.0% 100.0% 100.0% 100.0% Commulative coverage: 0.0% 100.0% 100.0% 100.0% 100.0% 100.0% 100.0% 100.0% Resolution (sin(th)/l): 0.450 0.500 0.550 0.600 0.626 Resolution (d_min): 1.111 1.000 0.909 0.833 0.798 Obs. refl. in shell: 344 433 391 476 314 Total refl. in shell: 344 436 522 610 373 Coverage in shell: 100.0% 99.3% 74.9% 78.0% 84.2% Commulative coverage: 100.0% 99.8% 93.7% 90.3% 89.5% ############# # Iteration # ############# Random seed: 1 Cycle R-factor Total Charge (flipped charge) Searching for a proper delta: Current delta = 49.99571 Total/flipped ratio = 0.688. Decreasing delta. Current delta = 24.99786 Total/flipped ratio = 5.190. Increasing delta. Current delta = 26.74771 Total/flipped ratio = 4.114. Increasing delta. Current delta = 28.62005 Total/flipped ratio = 3.568. Increasing delta. Current delta = 30.62345 Total/flipped ratio = 2.858. Increasing delta. Current delta = 32.76710 Total/flipped ratio = 2.292. Increasing delta. Current delta = 35.06079 Total/flipped ratio = 1.958. Increasing delta. Current delta = 37.51505 Total/flipped ratio = 1.423. Increasing delta. Current delta = 40.14111 Total/flipped ratio = 1.130. Increasing delta. Current delta = 42.95099 Total/flipped ratio = 0.948. Criterion for delta fulfilled, continuing iteration. 10 R:147.969 Charge: 11218.23(11835.84) 20 R:149.046 Charge: 10781.40(12530.39) 30 R:148.138 Charge: 9890.81(13103.75) 40 R:149.926 Charge: 10210.33(13167.06) 50 R:149.072 Charge: 10742.08(13124.76) 60 R:153.538 Charge: 10791.60(13058.15) 70 R:153.516 Charge: 10613.41(12927.58) 80 R:150.779 Charge: 10787.24(13119.82) 90 R:150.013 Charge: 10747.77(12876.11) 100 R:145.609 Charge: 10518.93(13177.49) 200 R:144.419 Charge: 10160.30(13141.16) 300 R:151.896 Charge: 11198.66(13115.68) 400 R:156.338 Charge: 11523.20(12840.91) 500 R:150.321 Charge: 10925.58(13215.67) 600 R:146.045 Charge: 10520.23(13298.54) 700 R:142.855 Charge: 10017.79(13259.60) 800 R:152.351 Charge: 10872.25(13101.36) 900 R:146.780 Charge: 10747.68(12812.98) 1000 R:145.842 Charge: 10363.32(13206.52) Calculation is finished. No convergence was detected after 1000 cycles. Last iteration record: 1000 R:145.842 Charge: 10363.32(13206.52) ############################################ # Search for the origin of the space group # ############################################ Agreement factors of individual generators: Number agreement 2 30.72 Overall agreement factor: 15.36 You can obtain more information about the reconstructed reflection phases by using 'expandedlog yes'. Electron density written to file example1.m81 --------------------------------------------- End of the calculation: 14.AUG 2006, 09:32:45 --------------------------------------------- Superflip version: 07/17/06 15:00