In black-box mode : ================================================================= McMaille version 3.04 by A. Le Bail - 2002 - alb@cristal.org ================================================================= Using generic filename : 45-1677 13-Oct-2003 22 hour 41 min 35 Sec 45-1677 Wavelength : 1.54056 Zeropoint : 0.0000 =============================================================================== -- Black box Monte Carlo search -- =============================================================================== Width of the columnar profile shape, W = 0.3000 Max non-indexed reflections, NIND = 2 Min/Max a,b,c, V 2.000000 30.00000 8.000000 27000.00 Min/Max volumes 8.000000 27000.00 Min/Max Rp, Rmaxref 2.0000000E-02 0.1500000 0.4000000 Steps on (a,b,c) and angles 2.0000000E-02 5.0000001E-02 N of runs in cubic : 1 N of runs in hex/tetragonal : 10 N of runs in orthorhombic : 10x4 N of runs in monoclinic : 20x4 N of runs in triclinic : 20x4 Nmax of MC events in cubic 10000.0000000000 Nmax of MC events in tetra/hexa/rh 200000.000000000 Nmax of MC events in orthorhombic 2000000.00000000 Nmax of MC events in monoclinic 8000000.00000000 Nmax of MC events in triclinic 80000000.0000000 WARNING : DATA were given as d(A) values 2-THETA d(A) Iobs W 7.917 11.1580 13.000 0.300 10.598 8.3405 38.000 0.300 11.796 7.4960 96.000 0.300 12.137 7.2862 100.000 0.300 12.930 6.8410 12.000 0.300 15.886 5.5741 10.000 0.300 17.007 5.2091 11.000 0.300 19.560 4.5346 2.000 0.300 19.882 4.4619 11.000 0.300 21.464 4.1365 10.000 0.300 22.190 4.0027 25.000 0.300 22.742 3.9068 16.000 0.300 23.782 3.7383 10.000 0.300 24.522 3.6271 47.000 0.300 25.317 3.5150 7.000 0.300 26.284 3.3878 3.000 0.300 26.421 3.3706 4.000 0.300 27.357 3.2574 14.000 0.300 27.972 3.1871 7.000 0.300 28.689 3.1091 3.000 0.300 Dmin = 3.089100 13-Oct-2003 22 hour 41 min 35 Sec =============================================================================== RESULTS - RESULTS - RESULTS - RESULTS =============================================================================== =============================================================================== FINAL LIST OF CELL PROPOSALS, sorted by Rp : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma Orthorhombic cells 0.081 1194.036 1.00 19 12 14.9916 16.6742 4.7767 90.000 90.000 90.000 0.090 2013.892 1.69 19 7 16.6735 8.0566 14.9920 90.000 90.000 90.000 0.095 1554.919 1.30 18 10 14.9921 16.6745 6.2200 90.000 90.000 90.000 WARNING - WARNING - WARNING : Same solution found Nsol = 12 times, you should probably reduce the test numbers... Monoclinic cells 0.048 1939.590 1.00 20 6 16.6069 16.6748 7.7590 90.000 115.481 90.000 0.048 1939.520 1.00 20 11 15.0043 16.6740 7.7590 90.000 92.344 90.000 0.048 1682.739 0.87 19 6 16.7885 14.9917 6.7316 90.000 96.688 90.000 0.048 1682.862 0.87 19 1 18.8015 14.9918 6.7319 90.000 117.517 90.000 0.048 1871.507 0.96 20 3 17.9347 14.9919 7.4867 90.000 111.609 90.000 0.048 1682.741 0.87 19 3 6.7315 14.9917 17.3457 90.000 105.989 90.000 0.049 1871.476 0.96 20 1 16.6977 14.9914 7.4868 90.000 93.046 90.000 0.049 1939.596 1.00 20 3 7.7589 16.6749 17.1705 90.000 119.179 90.000 0.049 1750.801 0.90 19 2 18.8100 14.9922 7.0038 90.000 117.571 90.000 0.049 1750.861 0.90 19 1 7.0041 14.9918 16.7609 90.000 95.831 90.000 0.049 1750.783 0.90 19 3 7.0036 14.9921 17.4971 90.000 107.641 90.000 0.049 1871.725 0.97 20 2 18.6676 14.9914 7.4873 90.000 116.712 90.000 0.050 2002.034 1.03 19 2 17.2618 14.9917 8.0089 90.000 104.993 90.000 0.050 2001.750 1.03 19 2 8.0072 14.9920 17.0475 90.000 101.997 90.000 0.050 2002.727 1.03 19 1 15.3753 16.6742 8.0116 90.000 102.821 90.000 0.051 2003.193 1.03 19 1 15.6825 16.6759 8.0125 90.000 107.064 90.000 0.053 1183.601 0.61 20 4 16.6762 14.9917 4.7347 90.000 90.732 90.000 0.054 1183.710 0.61 20 1 4.7349 14.9919 17.2782 90.000 105.181 90.000 0.054 1192.156 0.61 20 1 15.7431 16.6744 4.7691 90.000 107.776 90.000 0.054 1514.176 0.78 19 4 16.6813 14.9919 6.0564 90.000 91.375 90.000 0.054 1514.161 0.78 19 3 6.0571 14.9922 17.6077 90.000 108.742 90.000 0.054 1514.306 0.78 19 2 17.8829 14.9920 6.0576 90.000 111.182 90.000 0.054 1188.797 0.61 20 2 4.7556 16.6741 14.9924 90.000 90.402 90.000 0.055 1840.816 0.95 20 3 16.2639 16.6735 7.3642 90.000 112.811 90.000 0.055 1192.196 0.61 20 1 4.7689 16.6747 14.9923 90.000 90.139 90.000 0.055 1188.624 0.61 20 1 15.6965 16.6741 4.7550 90.000 107.234 90.000 0.055 1843.963 0.95 20 4 15.0305 16.6758 7.3758 90.000 94.105 90.000 0.055 1841.246 0.95 20 1 7.3646 16.6764 17.1952 90.000 119.323 90.000 0.055 1183.577 0.61 20 1 19.0685 14.9935 4.7344 90.000 119.026 90.000 0.057 1942.333 1.00 19 1 7.7693 14.9921 16.9532 90.000 100.383 90.000 0.057 1951.514 1.01 19 2 7.8068 14.9919 16.9778 90.000 100.853 90.000 0.058 1559.476 0.80 19 1 14.9919 16.6746 6.2384 90.000 90.198 90.000 0.058 1559.754 0.80 19 1 16.2171 16.6752 6.2391 90.000 112.413 90.000 0.058 1962.853 1.01 19 2 16.9918 14.9920 7.8521 90.000 101.098 90.000 0.059 1768.947 0.91 20 3 16.7766 14.9920 7.0761 90.000 96.318 90.000 0.059 1908.667 0.98 19 3 7.6351 14.9915 17.0294 90.000 101.707 90.000 0.059 1769.344 0.91 20 1 18.9152 14.9919 7.0773 90.000 118.162 90.000 0.060 1764.618 0.91 19 1 17.5684 14.9918 7.0591 90.000 108.360 90.000 0.060 1908.810 0.98 19 1 7.6345 14.9921 17.1947 90.000 104.096 90.000 0.060 1764.707 0.91 19 4 16.7453 14.9920 7.0588 90.000 95.223 90.000 0.060 1764.357 0.91 19 1 18.7552 14.9920 7.0580 90.000 117.246 90.000 0.060 1997.202 1.03 19 1 16.9391 14.9918 7.9892 90.000 100.133 90.000 0.060 1997.468 1.03 19 2 17.4081 14.9921 7.9904 90.000 106.695 90.000 0.061 1187.976 0.61 20 5 16.6261 4.7660 14.9923 90.000 90.295 90.000 0.061 1867.440 0.96 19 2 7.5152 16.7192 17.1627 90.000 120.006 90.000 0.061 1867.419 0.96 19 2 16.2002 16.7189 7.5153 90.000 113.449 90.000 0.062 1679.334 0.87 18 3 6.7179 14.9920 16.6763 90.000 90.922 90.000 0.062 1889.548 0.97 18 1 17.3743 14.9923 7.5590 90.000 106.328 90.000 0.062 1991.506 1.03 19 1 17.4119 14.9921 7.9666 90.000 106.737 90.000 0.062 1933.907 1.00 19 4 16.8501 14.9922 7.7363 90.000 98.290 90.000 In manual mode : ================================================================= McMaille version 3.04 by A. Le Bail - 2002 - alb@cristal.org ================================================================= Using generic filename : 45-1677-new 14-Oct-2003 18 hour 43 min 52 Sec 45-1677 Wavelength : 1.54056 Zeropoint : 0.0000 =============================================================================== Monte Carlo cell generation =============================================================================== Width of the columnar profile shape, W = 0.3000 Max non-indexed reflections, NIND = 2 Min/Max a,b,c, V 4.000000 18.00000 1000.000 1250.000 Min/Max volumes 1000.000 1250.000 Min/Max Rp, Rmaxref 5.0000001E-02 0.2500000 0.5000000 N of MC events, N of runs 200000.0 10 WARNING - WARNING - WARNING - WARNING - WARNING EXPECTED total number of tests 2000000. EXPECTED TOTAL CPU TIME FOR A 2.4GHz: Seconds: 100.0000 Minutes: 1.666667 Hours: 2.7777778E-02 Days: 1.1574074E-03 Years: 3.1709792E-06 2-THETA d(A) Iobs W 7.917 11.1580 13.000 0.300 10.598 8.3405 38.000 0.300 11.796 7.4960 96.000 0.300 12.137 7.2862 100.000 0.300 12.930 6.8410 12.000 0.300 15.886 5.5741 10.000 0.300 17.007 5.2091 11.000 0.300 19.560 4.5346 2.000 0.300 19.882 4.4619 11.000 0.300 21.464 4.1365 10.000 0.300 22.190 4.0027 25.000 0.300 22.742 3.9068 16.000 0.300 23.782 3.7383 10.000 0.300 24.522 3.6271 47.000 0.300 25.317 3.5150 7.000 0.300 26.284 3.3878 3.000 0.300 26.421 3.3706 4.000 0.300 27.357 3.2574 14.000 0.300 27.972 3.1871 7.000 0.300 28.689 3.1091 3.000 0.300 29.117 3.0643 3.000 0.300 Dmin = 3.044300 14-Oct-2003 18 hour 43 min 52 Sec =============================================================================== RESULTS - RESULTS - RESULTS - RESULTS =============================================================================== =============================================================================== FINAL LIST OF CELL PROPOSALS, sorted by Rp : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma Orthorhombic cells 0.085 1194.096 1.00 20 14 14.9917 16.6749 4.7767 90.000 90.000 90.000 0.169 1140.150 0.95 19 6 14.9922 4.5610 16.6738 90.000 90.000 90.000 WARNING - WARNING - WARNING : Same solution found Nsol = 14 times, you should probably reduce the test numbers... "Best" cell with smallest Rp : ------------------------------ PROGRAM *** CELREF *** (J.LAUGIER & A.FILHOL 10/78) OBSERVABLE NUMBER : 15 ITERATION NUMBER : 10 REFINEMENT CONSTRAINTS : NO INITIAL VALUES : ZERO LAMBDA A B C ALPHA BETA GAMMA 1. 0. 1. 1. 1. 0. 0. 0. 0.000 1.5406 14.9917 16.6749 4.7767 90.000 90.000 90.000 RECIPROCAL CELL : 0.06670 0.05997 0.20935 90.000 90.000 90.000 VOLUME (A**3) : 1194.096 NUMBER OF INDEPENDENT PARAMETERS : 4 FINAL VALUES : (STANDARD DEVIATIONS : 2nd LINE) ZERO LAMBDA A B C ALPHA BETA GAMMA 0.001 1.5406 14.9953 16.6751 4.7717 90.000 90.000 90.000 0.020 0.0000 0.0202 0.0198 0.0050 0.000 0.000 0.000 RECIPROCAL CELL : 0.06669 0.05997 0.20957 90.000 90.000 90.000 VOLUME (A**3) : 1193.162 H K L TH(OBS) TH-ZERO TH(CALC) DIFF. 1 1 0 7.917 7.918 7.923 -0.005 0 2 0 10.598 10.599 10.602 -0.003 2 0 0 11.796 11.797 11.793 0.003 1 2 0 12.137 12.138 12.136 0.002 2 1 0 12.930 12.931 12.935 -0.005 2 2 0 15.886 15.887 15.884 0.003 1 3 0 17.007 17.008 16.998 0.010 2 3 0 19.882 19.883 19.867 0.015 0 2 1 21.464 21.465 21.438 0.026 1 2 1 22.190 22.191 22.251 -0.060 2 2 1 24.522 24.523 24.536 -0.013 1 3 1 25.317 25.318 25.285 0.033 1 5 0 27.357 27.357 27.373 -0.016 3 2 1 27.972 27.973 27.955 0.018 4 3 0 28.689 28.689 28.699 -0.010 M(20) = 20.86 F(20) = 45.14 ( 0.0111, 40) Final Rp on the .prf = 0.1619322 =============================================================================== CELL PROPOSALS sorted by increasing volume : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma 0.169 1140.150 1.00 19 6 14.9922 4.5610 16.6738 90.000 90.000 90.000 0.085 1194.096 1.05 20 14 14.9917 16.6749 4.7767 90.000 90.000 90.000 WARNING - WARNING - WARNING : Same solution found Nsol = 6 times, you should probably reduce the test numbers... =============================================================================== CELL PROPOSALS most frequently found : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma 0.085 1194.096 1.00 20 14 14.9917 16.6749 4.7767 90.000 90.000 90.000 0.169 1140.150 0.95 19 6 14.9922 4.5610 16.6738 90.000 90.000 90.000 =============================================================================== CELLS with small Rp2 + largest number of peak indexed =============================================================================== Rp2 is on peak indexed only, and width divided by 3, while Rp is on all peaks, and large width. Rp2 Vol Vol/V1 Ind Nsol a b c alpha beta gamma =============================================================================== THE SELECTION OF THE "BEST" CELL smallest Rp ? smallest V ? highest symmetry ? etc ? DEPENDS ON YOU, EXCLUSIVELY. =============================================================================== 14-Oct-2003 18 hour 43 min 55 Sec