Operator: A. Le Bail February 2004 Program: McMaille Bethanechol - synchrotron - Indexing benchmark F ! Wavelength, zeropoint, Ngrid 0.699500 0.0000 0 ! Codes for symmetry 0 0 0 0 1 0 ! W, Nind 0.150 8 !Pmin, Pmax, Vmin, Vmax, Rmin, Rmax, Rmaxref 5. 20. 800. 1200. 0.02 0.25 0.50 ! Ntests, Nruns 2000000 20 ! 2-theta Intensity 4.887000 6.000000 6.139000 33.00000 6.664000 26.00000 6.989000 101.0000 7.403000 56.00000 7.460000 79.00000 7.850000 82.00000 8.531000 225.0000 8.921000 30.00000 9.062000 47.00000 9.251000 180.0000 9.386000 304.0000 9.781000 11.00000 10.13600 93.00000 10.30000 8.000000 10.46800 21.00000 10.63400 28.00000 10.78300 62.00000 11.28000 160.0000 11.45000 16.00000 ================================================================= McMaille version 3.04 by A. Le Bail - 2002 - alb@cristal.org ================================================================= Using generic filename : f-m 16-Feb-2004 8 hour 54 min 8 Sec Bethanechol - synchrotron - Indexing benchmark F Wavelength : 0.69950 Zeropoint : 0.0000 =============================================================================== Monte Carlo cell generation =============================================================================== Width of the columnar profile shape, W = 0.1500 Max non-indexed reflections, NIND = 8 Min/Max a,b,c, V 5.000000 20.00000 800.0000 1200.000 Min/Max volumes 800.0000 1200.000 Min/Max Rp, Rmaxref 2.0000000E-02 0.2500000 0.5000000 N of MC events, N of runs 2000000. 20 WARNING - WARNING - WARNING - WARNING - WARNING EXPECTED total number of tests 4.0000000E+07 EXPECTED TOTAL CPU TIME FOR A 2.4GHz: Seconds: 2000.000 Minutes: 33.33333 Hours: 0.5555555 Days: 2.3148147E-02 Years: 6.3419582E-05 2-THETA d(A) Iobs W 4.887 8.2035 6.000 0.150 6.139 6.5316 33.000 0.150 6.664 6.0176 26.000 0.150 6.989 5.7381 101.000 0.150 7.403 5.4176 56.000 0.150 7.460 5.3762 79.000 0.150 7.850 5.1095 82.000 0.150 8.531 4.7023 225.000 0.150 8.921 4.4971 30.000 0.150 9.062 4.4273 47.000 0.150 9.251 4.3370 180.000 0.150 9.386 4.2748 304.000 0.150 9.781 4.1026 11.000 0.150 10.136 3.9592 93.000 0.150 10.300 3.8964 8.000 0.150 10.468 3.8340 21.000 0.150 10.634 3.7743 28.000 0.150 10.783 3.7223 62.000 0.150 11.280 3.5588 160.000 0.150 11.450 3.5061 16.000 0.150 Dmin = 3.486128 16-Feb-2004 8 hour 54 min 8 Sec =============================================================================== RESULTS - RESULTS - RESULTS - RESULTS =============================================================================== YOU HAVE FOUND AN INTERESTING RESULT : Rp < Rmin! PROGRAM *** CELREF *** (J.LAUGIER & A.FILHOL 10/78) OBSERVABLE NUMBER : 20 ITERATION NUMBER : 10 REFINEMENT CONSTRAINTS : NO INITIAL VALUES : ZERO LAMBDA A B C ALPHA BETA GAMMA 1. 0. 1. 1. 1. 0. 1. 0. 0.000 0.6995 7.1335 16.4086 8.8749 90.000 93.828 90.000 RECIPROCAL CELL : 0.14050 0.06094 0.11293 90.000 86.172 90.000 VOLUME (A**3) : 1036.496 NUMBER OF INDEPENDENT PARAMETERS : 5 FINAL VALUES : (STANDARD DEVIATIONS : 2nd LINE) ZERO LAMBDA A B C ALPHA BETA GAMMA 0.000 0.6995 7.1346 16.4093 8.8756 90.000 93.830 90.000 0.001 0.0000 0.0011 0.0023 0.0012 0.000 0.006 0.000 RECIPROCAL CELL : 0.14048 0.06094 0.11292 90.000 86.170 90.000 VOLUME (A**3) : 1036.780 H K L TH(OBS) TH-ZERO TH(CALC) DIFF. 0 2 0 4.887 4.887 4.886 0.001 1 1 0 6.139 6.139 6.140 -0.001 0 2 1 6.664 6.664 6.663 0.001 1 0 -1 6.989 6.989 6.988 0.001 1 1 -1 7.403 7.403 7.404 -0.001 1 2 0 7.460 7.460 7.459 0.001 1 1 1 7.850 7.850 7.851 -0.002 1 2 -1 8.531 8.531 8.531 0.000 1 2 1 8.921 8.921 8.922 -0.001 0 0 2 9.062 9.062 9.061 0.001 1 3 0 9.251 9.251 9.251 0.000 0 1 2 9.386 9.386 9.386 0.000 0 4 0 9.781 9.781 9.782 -0.001 1 3 -1 10.136 10.136 10.136 0.000 0 2 2 10.300 10.300 10.299 0.001 1 3 1 10.468 10.468 10.468 0.000 1 1 -2 10.634 10.634 10.635 -0.001 0 4 1 10.783 10.783 10.783 0.000 2 0 0 11.280 11.280 11.278 0.002 1 2 -2 11.450 11.450 11.451 -0.001 M(20) = 167.97 F(20) = 888.18 ( 0.0008, 30) =============================================================================== FINAL LIST OF CELL PROPOSALS, sorted by Rp : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma Monoclinic cells 0.008 1036.496 1.00 20 1 7.1335 16.4086 8.8749 90.000 93.828 90.000 0.191 1153.286 1.11 15 1 11.5564 5.6084 17.8312 90.000 93.704 90.000 0.197 1193.976 1.15 16 1 11.6921 5.7385 17.8547 90.000 94.671 90.000 0.199 1121.036 1.08 15 1 19.3412 10.2193 5.8273 90.000 103.270 90.000 0.232 1123.012 1.08 15 2 11.0489 16.3340 6.2847 90.000 98.059 90.000 0.243 1208.010 1.17 16 1 12.8184 5.7321 17.9767 90.000 113.857 90.000 0.246 1114.562 1.08 13 1 16.2627 7.2320 10.8266 90.000 118.919 90.000 0.248 1165.344 1.12 13 1 8.0005 8.6778 17.6869 90.000 108.374 90.000 Final Rp on the .prf = 2.7632101E-02 =============================================================================== CELL PROPOSALS sorted by increasing volume : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma 0.008 1036.496 1.00 20 1 7.1335 16.4086 8.8749 90.000 93.828 90.000 0.246 1114.562 1.08 13 1 16.2627 7.2320 10.8266 90.000 118.919 90.000 0.199 1121.036 1.08 15 1 19.3412 10.2193 5.8273 90.000 103.270 90.000 0.232 1123.012 1.08 15 2 11.0489 16.3340 6.2847 90.000 98.059 90.000 0.191 1153.286 1.11 15 1 11.5564 5.6084 17.8312 90.000 93.704 90.000 0.248 1165.344 1.12 13 1 8.0005 8.6778 17.6869 90.000 108.374 90.000 0.197 1193.976 1.15 16 1 11.6921 5.7385 17.8547 90.000 94.671 90.000 0.243 1208.010 1.17 16 1 12.8184 5.7321 17.9767 90.000 113.857 90.000 =============================================================================== CELL PROPOSALS most frequently found : =============================================================================== Rp Vol Vol/V1 Ind Nsol a b c alpha beta gamma 0.232 1123.012 1.00 15 2 11.0489 16.3340 6.2847 90.000 98.059 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 0.024 1036.496 1.00 20 1 7.1335 16.4086 8.8749 90.000 93.828 90.000 0.282 1123.012 1.08 12 2 11.0489 16.3340 6.2847 90.000 98.059 90.000 =============================================================================== THE SELECTION OF THE "BEST" CELL smallest Rp ? smallest V ? highest symmetry ? etc ? DEPENDS ON YOU, EXCLUSIVELY. =============================================================================== 16-Feb-2004 8 hour 56 min 6 Sec