element(s): ['O', 'Ti'] AFLOW prototype label: A2B_hP9_152_c_a Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.6531', '1.0919495', '0.4604408', '0.41863831', '0.27991304', '0.21791844'] model name: MEAM_LAMMPS_ZhangTrinkle_2016_TiO__MO_612732924171_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Ti'] representative atom coordinates = [[0.72008696 0.13872527 0.55125177] [0.4604408 0. 0.33333333]] spacegroup = 152 cell = [[5.6531, 0, 0], [-2.82655, 4.8957282101338, 0], [0, 0, 6.1729]] ========================================= Step Time Energy fmax BFGS: 0 11:29:20 -14.192676 5.2090 BFGS: 1 11:29:20 -15.936881 5.2492 BFGS: 2 11:29:20 -17.644989 5.2538 BFGS: 3 11:29:20 -19.312256 5.2256 BFGS: 4 11:29:20 -20.936403 5.1793 BFGS: 5 11:29:20 -22.514489 4.6613 BFGS: 6 11:29:20 -23.515670 2.6486 BFGS: 7 11:29:20 -24.193783 2.7909 BFGS: 8 11:29:20 -24.762988 2.7364 BFGS: 9 11:29:20 -25.294874 2.6300 BFGS: 10 11:29:20 -25.803899 2.5823 BFGS: 11 11:29:20 -26.291108 2.5428 BFGS: 12 11:29:20 -26.773198 2.4898 BFGS: 13 11:29:20 -27.250114 2.4195 BFGS: 14 11:29:20 -27.718097 2.3356 BFGS: 15 11:29:20 -28.171566 2.2402 BFGS: 16 11:29:20 -28.607782 2.1614 BFGS: 17 11:29:20 -29.020245 2.1120 BFGS: 18 11:29:20 -29.394958 2.0506 BFGS: 19 11:29:20 -29.719754 1.9671 BFGS: 20 11:29:20 -30.018847 1.7982 BFGS: 21 11:29:20 -30.305062 1.6623 BFGS: 22 11:29:20 -30.589099 1.8115 BFGS: 23 11:29:20 -30.871347 1.9526 BFGS: 24 11:29:20 -31.151723 2.0896 BFGS: 25 11:29:20 -31.430969 2.2183 BFGS: 26 11:29:20 -31.704585 2.3104 BFGS: 27 11:29:20 -31.974042 2.3860 BFGS: 28 11:29:20 -32.240224 2.4416 BFGS: 29 11:29:20 -32.499156 2.4791 BFGS: 30 11:29:20 -32.748651 2.5026 BFGS: 31 11:29:20 -32.988105 2.5143 BFGS: 32 11:29:20 -33.219598 2.6160 BFGS: 33 11:29:20 -33.446430 2.7694 BFGS: 34 11:29:20 -33.673456 2.9034 BFGS: 35 11:29:20 -33.904324 3.0308 BFGS: 36 11:29:20 -34.143837 3.1732 BFGS: 37 11:29:20 -34.394493 3.2864 BFGS: 38 11:29:20 -34.782974 3.6944 BFGS: 39 11:29:20 -35.712746 3.5234 BFGS: 40 11:29:20 -35.976923 3.5852 BFGS: 41 11:29:20 -36.441970 4.0578 BFGS: 42 11:29:20 -37.353582 4.3280 BFGS: 43 11:29:20 -38.537727 4.5731 BFGS: 44 11:29:20 -39.519434 4.7101 BFGS: 45 11:29:20 -40.396037 4.9888 BFGS: 46 11:29:20 -41.218620 5.2571 BFGS: 47 11:29:20 -42.002690 5.4632 BFGS: 48 11:29:20 -42.753109 5.6240 BFGS: 49 11:29:20 -43.472562 5.7470 BFGS: 50 11:29:20 -44.170153 6.1385 BFGS: 51 11:29:20 -44.863412 6.6543 BFGS: 52 11:29:20 -45.570366 7.1127 BFGS: 53 11:29:20 -46.297521 7.4946 BFGS: 54 11:29:20 -47.044957 7.8241 BFGS: 55 11:29:20 -47.817058 8.1551 BFGS: 56 11:29:20 -48.618017 8.4762 BFGS: 57 11:29:20 -49.454539 8.9038 BFGS: 58 11:29:21 -50.345499 9.5638 BFGS: 59 11:29:21 -51.273882 10.1389 BFGS: 60 11:29:21 -52.244249 10.6580 BFGS: 61 11:29:21 -53.257514 11.1116 BFGS: 62 11:29:21 -54.317464 11.5668 BFGS: 63 11:29:21 -55.436206 11.9854 BFGS: 64 11:29:21 -56.608636 12.3124 BFGS: 65 11:29:21 -57.834394 12.5809 BFGS: 66 11:29:21 -59.118920 12.9033 BFGS: 67 11:29:21 -60.456336 13.3365 BFGS: 68 11:29:21 -61.829459 13.7666 BFGS: 69 11:29:21 -63.242601 14.1026 BFGS: 70 11:29:21 -64.674557 14.3471 BFGS: 71 11:29:21 -66.098007 14.5068 BFGS: 72 11:29:21 -67.501640 14.7902 BFGS: 73 11:29:21 -68.853465 15.4188 BFGS: 74 11:29:21 -70.227025 16.0153 BFGS: 75 11:29:21 -71.652924 16.2601 BFGS: 76 11:29:21 -73.106846 16.0266 BFGS: 77 11:29:21 -74.630791 15.7542 BFGS: 78 11:29:21 -75.869488 15.6893 BFGS: 79 11:29:21 -77.275875 16.4175 BFGS: 80 11:29:21 -78.582606 16.9866 BFGS: 81 11:29:21 -79.733790 17.4320 BFGS: 82 11:29:21 -80.798163 17.7999 BFGS: 83 11:29:21 -81.820368 17.7511 BFGS: 84 11:29:21 -82.873909 17.4028 BFGS: 85 11:29:21 -84.021029 17.1219 BFGS: 86 11:29:21 -85.237286 17.2947 BFGS: 87 11:29:21 -86.477386 17.5337 BFGS: 88 11:29:21 -87.756250 17.8431 BFGS: 89 11:29:21 -89.079200 18.3290 BFGS: 90 11:29:21 -90.478255 19.4000 BFGS: 91 11:29:21 -91.939160 20.5614 BFGS: 92 11:29:21 -93.425881 21.7087 BFGS: 93 11:29:21 -94.986361 22.8619 BFGS: 94 11:29:21 -96.626087 24.2531 BFGS: 95 11:29:21 -98.395570 26.0646 BFGS: 96 11:29:21 -100.312535 27.7772 BFGS: 97 11:29:21 -102.346588 29.3691 BFGS: 98 11:29:21 -104.491938 30.8372 BFGS: 99 11:29:21 -106.737558 32.5124 BFGS: 100 11:29:21 -109.113896 34.4705 BFGS: 101 11:29:21 -111.642178 36.3384 BFGS: 102 11:29:21 -114.264851 37.8552 BFGS: 103 11:29:21 -116.937093 38.7661 BFGS: 104 11:29:21 -119.627194 37.8901 BFGS: 105 11:29:21 -121.993224 36.0763 BFGS: 106 11:29:21 -124.134559 35.6777 BFGS: 107 11:29:21 -126.180711 34.8410 BFGS: 108 11:29:21 -128.173804 34.0244 BFGS: 109 11:29:21 -130.137653 34.3603 BFGS: 110 11:29:21 -132.176086 35.7350 BFGS: 111 11:29:21 -134.252575 37.7413 BFGS: 112 11:29:21 -136.204770 40.0447 BFGS: 113 11:29:21 -138.467929 44.2501 BFGS: 114 11:29:21 -141.091683 49.4897 BFGS: 115 11:29:21 -143.947817 54.7547 BFGS: 116 11:29:21 -146.825770 59.6820 BFGS: 117 11:29:21 -149.809564 64.5057 BFGS: 118 11:29:21 -152.873221 69.3605 BFGS: 119 11:29:21 -155.905228 72.3401 BFGS: 120 11:29:21 -158.499707 67.9637 BFGS: 121 11:29:21 -160.832967 62.9689 BFGS: 122 11:29:21 -162.626662 55.3649 BFGS: 123 11:29:22 -164.533495 54.7025 BFGS: 124 11:29:22 -166.481682 59.4115 BFGS: 125 11:29:22 -168.868668 66.6057 BFGS: 126 11:29:22 -171.864089 75.4972 BFGS: 127 11:29:22 -175.538347 83.4679 BFGS: 128 11:29:22 -179.403920 153.5440 BFGS: 129 11:29:22 -183.676052 213.8231 BFGS: 130 11:29:22 -187.830294 256.2828 BFGS: 131 11:29:22 -191.835705 94.3240 BFGS: 132 11:29:22 -195.986759 171.0892 BFGS: 133 11:29:22 -199.916254 159.0491 BFGS: 134 11:29:22 -203.971094 141.9967 BFGS: 135 11:29:22 -208.294593 124.8710 BFGS: 136 11:29:22 -213.557784 110.2734 BFGS: 137 11:29:22 -219.785628 109.1806 BFGS: 138 11:29:22 -227.056653 123.1912 BFGS: 139 11:29:22 -234.685900 125.8707 BFGS: 140 11:29:22 -241.840609 112.5087 BFGS: 141 11:29:22 -248.682495 111.4189 BFGS: 142 11:29:22 -255.777259 132.3869 BFGS: 143 11:29:22 -264.254502 167.9013 BFGS: 144 11:29:22 -274.283813 191.6364 BFGS: 145 11:29:22 -284.475076 176.2810 BFGS: 146 11:29:22 -293.972729 173.0287 BFGS: 147 11:29:22 -304.055452 198.2204 BFGS: 148 11:29:22 -315.672335 239.9983 BFGS: 149 11:29:22 -329.373763 273.9677 BFGS: 150 11:29:22 -343.207831 267.9519 BFGS: 151 11:29:22 -357.528626 294.2981 BFGS: 152 11:29:22 -374.287191 367.2487 BFGS: 153 11:29:22 -393.922531 379.5371 BFGS: 154 11:29:22 -413.157546 389.0957 BFGS: 155 11:29:22 -434.469135 460.3748 BFGS: 156 11:29:22 -458.934984 478.2411 BFGS: 157 11:29:22 -483.199611 501.6474 BFGS: 158 11:29:22 -511.209480 603.2326 BFGS: 159 11:29:23 -540.654372 592.7585 BFGS: 160 11:29:23 -572.652874 704.1503 BFGS: 161 11:29:23 -608.834936 747.8046 BFGS: 162 11:29:23 -650.838590 915.9285 BFGS: 163 11:29:23 -698.307815 1030.3925 BFGS: 164 11:29:23 -753.455144 1153.1950 BFGS: 165 11:29:23 -816.347309 1346.1892 BFGS: 166 11:29:23 -887.204576 1581.4011 BFGS: 167 11:29:23 -968.407271 1803.2359 BFGS: 168 11:29:23 -1058.441029 2129.0234 BFGS: 169 11:29:23 -1118.522756 2371.6092 BFGS: 170 11:29:23 -1193.976837 2634.7619 BFGS: 171 11:29:23 -1274.811774 2960.5206 BFGS: 172 11:29:23 -1376.921806 3504.8864 BFGS: 173 11:29:24 -1494.106198 4106.7951 BFGS: 174 11:29:24 -1642.861371 4936.2010 BFGS: 175 11:29:24 -1842.323999 5978.0538 BFGS: 176 11:29:24 -2117.811266 7752.9567 BFGS: 177 11:29:25 -2527.416202 10475.6272 BFGS: 178 11:29:25 -3140.792517 14768.1905 BFGS: 179 11:29:25 -4030.303462 22165.4446 BFGS: 180 11:29:26 -4605.909048 28267.7115 BFGS: 181 11:29:27 -5018.321022 32366.3275 BFGS: 182 11:29:28 -5756.029973 42581.9885 BFGS: 183 11:29:29 -6585.100093 52562.1811 BFGS: 184 11:29:30 -7523.012742 64965.9989 BFGS: 185 11:29:32 -8540.758233 79151.5527 BFGS: 186 11:29:33 -9282.070460 88796.7719 BFGS: 187 11:29:35 -11824.508707 135810.1461 BFGS: 188 11:29:39 -15757.227226 223096.9335 BFGS: 189 11:29:44 -22533.336276 407991.3390 Minimization stalled after 189 steps. Maximum force component: 16962.434675640307 eV/Angstrom Maximum stress component: 78400.46551357732 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti'] basis = [[9.93436631e-01 8.10005944e-02 6.52645627e-01] [9.18999406e-01 9.12436037e-01 9.85978960e-01] [8.75639635e-02 6.56336904e-03 3.19312294e-01] [8.10005944e-02 9.93436631e-01 3.47354373e-01] [9.12436037e-01 9.18999406e-01 1.40210395e-02] [6.56336904e-03 8.75639635e-02 6.80687706e-01] [4.69309596e-01 6.80321483e-17 3.33333333e-01] [1.00000000e+00 4.69309596e-01 6.66666667e-01] [5.30690404e-01 5.30690404e-01 1.00000000e+00]] cellpar = Cell([[4.221833786044468, -8.389439493978046e-17, 2.018838214465765e-37], [-2.110916893022234, 3.6562153092699625, -1.0225038166197294e-35], [1.4368246337224036e-38, -7.717402979981094e-36, 0.07439650273562787]]) forces = [[-2.19121640e+03 3.91474232e+01 7.60161676e+01] [ 1.06170554e+03 -1.91722278e+03 7.60161676e+01] [ 1.12951086e+03 1.87807536e+03 7.60161676e+01] [ 1.12951086e+03 -1.87807536e+03 -7.60161676e+01] [-2.19121640e+03 -3.91474232e+01 -7.60161676e+01] [ 1.06170554e+03 1.91722278e+03 -7.60161676e+01] [ 1.69624347e+04 -3.37069924e-13 8.11126469e-34] [-8.48121734e+03 1.46898993e+04 -4.10820394e-32] [-8.48121734e+03 -1.46898993e+04 4.02709129e-32]] stress = [-7.84004655e+04 -7.84004655e+04 3.85364157e+04 -8.02284058e-30 1.44070685e-32 2.84674132e-12] energy per atom = -2503.704030648526 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0