element(s): ['O', 'Ti'] AFLOW prototype label: A5B4_tI18_87_ah_h Parameter names: ['a', 'c/a', 'x2', 'y2', 'x3', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.7635', '0.62551933', '0.81391185', '0.41256449', '0.717592', '0.11164628'] model name: Sim_LAMMPS_Buckingham_MatsuiAkaogi_1991_TiO__SM_690504433912_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0.81391185 0.41256449 0. ] [0.717592 0.11164628 0. ]] spacegroup = 87 cell = [[6.7635, 0, 0], [0, 6.7635, 0], [0, 0, 4.2307]] ========================================= Step Time Energy fmax BFGS: 0 13:49:28 -286.684216 2.253553 BFGS: 1 13:49:29 -287.490519 2.104915 BFGS: 2 13:49:29 -288.591005 1.805007 BFGS: 3 13:49:29 -289.479620 1.408226 BFGS: 4 13:49:29 -290.127840 0.937439 BFGS: 5 13:49:29 -290.557450 0.785039 BFGS: 6 13:49:29 -290.853887 0.786351 BFGS: 7 13:49:29 -291.114512 0.469562 BFGS: 8 13:49:29 -291.128036 0.482383 BFGS: 9 13:49:29 -291.125885 0.500507 BFGS: 10 13:49:30 -291.140476 0.520700 BFGS: 11 13:49:30 -291.175372 0.547388 BFGS: 12 13:49:30 -291.215887 0.567662 BFGS: 13 13:49:30 -291.258828 0.583762 BFGS: 14 13:49:30 -291.303119 0.596637 BFGS: 15 13:49:30 -291.347995 0.606827 BFGS: 16 13:49:30 -291.393230 0.614624 BFGS: 17 13:49:30 -291.438468 0.620206 BFGS: 18 13:49:30 -291.483301 0.637421 BFGS: 19 13:49:30 -291.528338 0.666210 BFGS: 20 13:49:31 -291.573078 0.693316 BFGS: 21 13:49:31 -291.617609 0.719027 BFGS: 22 13:49:31 -291.661946 0.743522 BFGS: 23 13:49:31 -291.706016 0.766921 BFGS: 24 13:49:31 -291.749600 0.789319 BFGS: 25 13:49:31 -291.793201 0.810701 BFGS: 26 13:49:31 -291.835611 0.831096 BFGS: 27 13:49:31 -291.878442 0.850539 BFGS: 28 13:49:32 -291.920823 0.868943 BFGS: 29 13:49:32 -291.963243 0.886332 BFGS: 30 13:49:32 -292.005359 0.902619 BFGS: 31 13:49:32 -292.047353 0.917756 BFGS: 32 13:49:32 -292.089159 0.931678 BFGS: 33 13:49:32 -292.130419 0.944332 BFGS: 34 13:49:32 -292.172369 0.955625 BFGS: 35 13:49:32 -292.213378 0.965569 BFGS: 36 13:49:33 -292.255092 0.973971 BFGS: 37 13:49:33 -292.296074 0.980849 BFGS: 38 13:49:33 -292.336941 0.986072 BFGS: 39 13:49:33 -292.377795 0.989576 BFGS: 40 13:49:33 -292.418352 0.991304 BFGS: 41 13:49:33 -292.459545 0.991367 BFGS: 42 13:49:33 -292.500402 1.004504 BFGS: 43 13:49:33 -292.541188 1.016627 BFGS: 44 13:49:33 -292.581759 1.027759 BFGS: 45 13:49:34 -292.622474 1.037852 BFGS: 46 13:49:34 -292.663187 1.046939 BFGS: 47 13:49:34 -292.703779 1.054963 BFGS: 48 13:49:34 -292.744395 1.061939 BFGS: 49 13:49:34 -292.784632 1.067881 BFGS: 50 13:49:34 -292.824522 1.072789 BFGS: 51 13:49:34 -292.863615 1.076693 BFGS: 52 13:49:34 -292.902360 1.079464 BFGS: 53 13:49:34 -292.939966 1.081226 BFGS: 54 13:49:35 -292.977035 1.081768 BFGS: 55 13:49:35 -293.012420 1.081210 BFGS: 56 13:49:35 -293.046613 1.079409 BFGS: 57 13:49:35 -293.079133 1.076343 BFGS: 58 13:49:35 -293.110031 1.071939 BFGS: 59 13:49:35 -293.138562 1.066190 BFGS: 60 13:49:35 -293.164365 1.059028 BFGS: 61 13:49:35 -293.187799 1.050275 BFGS: 62 13:49:36 -293.207899 1.039888 BFGS: 63 13:49:36 -293.224342 1.027802 BFGS: 64 13:49:36 -293.236163 1.013959 BFGS: 65 13:49:36 -293.244671 0.998033 BFGS: 66 13:49:36 -293.247495 0.980056 BFGS: 67 13:49:36 -293.245390 0.960434 BFGS: 68 13:49:36 -293.237543 0.939122 BFGS: 69 13:49:36 -293.223387 0.916217 BFGS: 70 13:49:36 -293.204621 0.893338 BFGS: 71 13:49:37 -293.179386 0.881128 BFGS: 72 13:49:37 -293.147534 0.887144 BFGS: 73 13:49:37 -293.109538 0.889905 BFGS: 74 13:49:37 -293.065226 0.889394 BFGS: 75 13:49:37 -293.014617 0.885339 BFGS: 76 13:49:37 -292.955747 0.878244 BFGS: 77 13:49:37 -292.889675 0.867691 BFGS: 78 13:49:37 -292.815410 0.853593 BFGS: 79 13:49:37 -292.732924 0.835769 BFGS: 80 13:49:38 -292.641390 0.814052 BFGS: 81 13:49:38 -292.539790 0.787989 BFGS: 82 13:49:38 -292.427638 0.757247 BFGS: 83 13:49:38 -292.303829 0.721187 BFGS: 84 13:49:38 -292.166944 0.678857 BFGS: 85 13:49:38 -292.013992 0.629152 BFGS: 86 13:49:38 -291.842706 0.569939 BFGS: 87 13:49:38 -291.646226 0.497983 BFGS: 88 13:49:38 -291.414577 0.406738 BFGS: 89 13:49:39 -291.121157 0.280936 BFGS: 90 13:49:39 -290.944568 0.188820 BFGS: 91 13:49:39 -290.843298 0.168506 BFGS: 92 13:49:39 -290.796515 0.135187 BFGS: 93 13:49:39 -290.799102 0.084051 BFGS: 94 13:49:39 -290.857285 0.019757 BFGS: 95 13:49:39 -290.892471 0.010594 BFGS: 96 13:49:39 -290.916595 0.002271 BFGS: 97 13:49:39 -290.916943 0.001896 BFGS: 98 13:49:40 -290.916323 0.001035 BFGS: 99 13:49:40 -290.915650 0.000283 BFGS: 100 13:49:40 -290.915382 0.000052 BFGS: 101 13:49:40 -290.915365 0.000014 BFGS: 102 13:49:40 -290.915373 0.000007 BFGS: 103 13:49:40 -290.915374 0.000002 BFGS: 104 13:49:40 -290.915382 0.000000 BFGS: 105 13:49:40 -290.915376 0.000001 BFGS: 106 13:49:41 -290.915382 0.000001 BFGS: 107 13:49:41 -290.915377 0.000001 BFGS: 108 13:49:41 -290.915375 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-290.915375 0.000000 BFGS: 9988 14:12:28 -290.915376 0.000000 BFGS: 9989 14:12:28 -290.915375 0.000000 BFGS: 9990 14:12:28 -290.915376 0.000000 BFGS: 9991 14:12:28 -290.915375 0.000000 BFGS: 9992 14:12:28 -290.915376 0.000000 BFGS: 9993 14:12:29 -290.915375 0.000000 BFGS: 9994 14:12:29 -290.915376 0.000000 BFGS: 9995 14:12:29 -290.915375 0.000000 BFGS: 9996 14:12:29 -290.915376 0.000000 BFGS: 9997 14:12:29 -290.915375 0.000000 BFGS: 9998 14:12:29 -290.915376 0.000000 BFGS: 9999 14:12:29 -290.915375 0.000000 BFGS: 10000 14:12:29 -290.915376 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 9.242519677671711e-08 eV/Angstrom Maximum stress component: 6.079109241497974e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [8.47619468e-01 3.26216658e-01 0.00000000e+00] [1.52380532e-01 6.73783342e-01 0.00000000e+00] [6.73783342e-01 8.47619468e-01 1.15730012e-32] [3.26216658e-01 1.52380532e-01 0.00000000e+00] [3.47619468e-01 8.26216658e-01 5.00000000e-01] [6.52380532e-01 1.73783342e-01 5.00000000e-01] [1.73783342e-01 3.47619468e-01 5.00000000e-01] [8.26216658e-01 6.52380532e-01 5.00000000e-01] [7.47253527e-01 8.69097973e-02 6.77688241e-32] [2.52746473e-01 9.13090203e-01 0.00000000e+00] [9.13090203e-01 7.47253527e-01 3.47190035e-32] [8.69097973e-02 2.52746473e-01 2.38136755e-32] [2.47253527e-01 5.86909797e-01 5.00000000e-01] [7.52746473e-01 4.13090203e-01 5.00000000e-01] [4.13090203e-01 2.47253527e-01 5.00000000e-01] [5.86909797e-01 7.52746473e-01 5.00000000e-01]] cellpar = Cell([[7.780197431203593, 1.3401986920889936e-18, -1.2820381866178304e-30], [-1.3401986920889876e-18, 7.780197431203592, 2.3546456069572198e-17], [3.24300758917987e-30, 1.4443522223487176e-17, 3.46144809868487]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.51999534e-08 9.24251968e-08 2.79721158e-25] [ 4.51999534e-08 -9.24251968e-08 -2.79721158e-25] [-9.24251968e-08 -4.51999534e-08 -1.36795849e-25] [ 9.24251968e-08 4.51999534e-08 1.36795849e-25] [-4.51999534e-08 9.24251968e-08 2.79721158e-25] [ 4.51999534e-08 -9.24251968e-08 -2.79721158e-25] [-9.24251968e-08 -4.51999534e-08 -1.36795849e-25] [ 9.24251968e-08 4.51999534e-08 1.36795849e-25] [-2.01441451e-08 -1.35748476e-08 -4.10837327e-26] [ 2.01441451e-08 1.35748476e-08 4.10837327e-26] [ 1.35748476e-08 -2.01441451e-08 -6.09654488e-26] [-1.35748476e-08 2.01441451e-08 6.09654488e-26] [-2.01441451e-08 -1.35748476e-08 -4.10837327e-26] [ 2.01441451e-08 1.35748476e-08 4.10837327e-26] [ 1.35748476e-08 -2.01441451e-08 -6.09654488e-26] [-1.35748476e-08 2.01441451e-08 6.09654488e-26]] stress = [ 6.07910924e-09 6.07910924e-09 4.20966866e-09 1.25832636e-24 -2.28850228e-34 5.21289754e-32] energy per atom = -16.161965333462014 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0