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_001 ==== 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 09:18:02 -14.192676 5.209028 BFGS: 1 09:18:02 -15.936881 5.249233 BFGS: 2 09:18:02 -17.644989 5.253786 BFGS: 3 09:18:02 -19.312256 5.225561 BFGS: 4 09:18:02 -20.936403 5.179319 BFGS: 5 09:18:02 -22.514489 4.661328 BFGS: 6 09:18:02 -23.515670 2.648641 BFGS: 7 09:18:02 -24.193783 2.790946 BFGS: 8 09:18:02 -24.762988 2.736399 BFGS: 9 09:18:02 -25.294874 2.630017 BFGS: 10 09:18:02 -25.803899 2.582266 BFGS: 11 09:18:02 -26.291108 2.542771 BFGS: 12 09:18:02 -26.773198 2.489847 BFGS: 13 09:18:02 -27.250114 2.419485 BFGS: 14 09:18:02 -27.718097 2.335575 BFGS: 15 09:18:02 -28.171566 2.240248 BFGS: 16 09:18:02 -28.607782 2.161360 BFGS: 17 09:18:02 -29.020245 2.111982 BFGS: 18 09:18:02 -29.394958 2.050552 BFGS: 19 09:18:02 -29.719754 1.967115 BFGS: 20 09:18:02 -30.018847 1.798156 BFGS: 21 09:18:02 -30.305062 1.662252 BFGS: 22 09:18:02 -30.589099 1.811524 BFGS: 23 09:18:02 -30.871347 1.952622 BFGS: 24 09:18:02 -31.151723 2.089565 BFGS: 25 09:18:02 -31.430969 2.218254 BFGS: 26 09:18:02 -31.704585 2.310360 BFGS: 27 09:18:02 -31.974042 2.386043 BFGS: 28 09:18:02 -32.240224 2.441575 BFGS: 29 09:18:02 -32.499156 2.479091 BFGS: 30 09:18:02 -32.748651 2.502620 BFGS: 31 09:18:02 -32.988105 2.514300 BFGS: 32 09:18:02 -33.219598 2.616025 BFGS: 33 09:18:02 -33.446430 2.769436 BFGS: 34 09:18:02 -33.673456 2.903371 BFGS: 35 09:18:02 -33.904324 3.030828 BFGS: 36 09:18:02 -34.143837 3.173180 BFGS: 37 09:18:02 -34.394493 3.286376 BFGS: 38 09:18:02 -34.782974 3.694448 BFGS: 39 09:18:02 -35.712746 3.523396 BFGS: 40 09:18:02 -35.976923 3.585187 BFGS: 41 09:18:02 -36.441970 4.057779 BFGS: 42 09:18:02 -37.353582 4.327955 BFGS: 43 09:18:02 -38.537727 4.573113 BFGS: 44 09:18:02 -39.519434 4.710086 BFGS: 45 09:18:02 -40.396037 4.988840 BFGS: 46 09:18:02 -41.218620 5.257051 BFGS: 47 09:18:02 -42.002690 5.463154 BFGS: 48 09:18:02 -42.753109 5.624024 BFGS: 49 09:18:02 -43.472562 5.746968 BFGS: 50 09:18:02 -44.170153 6.138469 BFGS: 51 09:18:02 -44.863412 6.654282 BFGS: 52 09:18:02 -45.570366 7.112663 BFGS: 53 09:18:02 -46.297521 7.494648 BFGS: 54 09:18:02 -47.044957 7.824094 BFGS: 55 09:18:02 -47.817058 8.155077 BFGS: 56 09:18:02 -48.618017 8.476233 BFGS: 57 09:18:02 -49.454539 8.903752 BFGS: 58 09:18:02 -50.345499 9.563768 BFGS: 59 09:18:02 -51.273882 10.138897 BFGS: 60 09:18:02 -52.244249 10.658011 BFGS: 61 09:18:02 -53.257514 11.111591 BFGS: 62 09:18:02 -54.317464 11.566818 BFGS: 63 09:18:02 -55.436206 11.985436 BFGS: 64 09:18:02 -56.608636 12.312392 BFGS: 65 09:18:02 -57.834394 12.580900 BFGS: 66 09:18:02 -59.118920 12.903269 BFGS: 67 09:18:02 -60.456336 13.336498 BFGS: 68 09:18:02 -61.829459 13.766632 BFGS: 69 09:18:02 -63.242601 14.102571 BFGS: 70 09:18:02 -64.674557 14.347105 BFGS: 71 09:18:02 -66.098007 14.506826 BFGS: 72 09:18:02 -67.501640 14.790208 BFGS: 73 09:18:02 -68.853465 15.418844 BFGS: 74 09:18:02 -70.227025 16.015345 BFGS: 75 09:18:02 -71.652924 16.260052 BFGS: 76 09:18:02 -73.106846 16.026607 BFGS: 77 09:18:02 -74.630791 15.754243 BFGS: 78 09:18:02 -75.869488 15.689316 BFGS: 79 09:18:02 -77.275875 16.417503 BFGS: 80 09:18:02 -78.582606 16.986601 BFGS: 81 09:18:02 -79.733790 17.432043 BFGS: 82 09:18:02 -80.798163 17.799903 BFGS: 83 09:18:02 -81.820368 17.751109 BFGS: 84 09:18:02 -82.873909 17.402751 BFGS: 85 09:18:02 -84.021029 17.121873 BFGS: 86 09:18:02 -85.237286 17.294739 BFGS: 87 09:18:02 -86.477386 17.533725 BFGS: 88 09:18:02 -87.756250 17.843122 BFGS: 89 09:18:02 -89.079200 18.329022 BFGS: 90 09:18:02 -90.478255 19.399969 BFGS: 91 09:18:02 -91.939160 20.561437 BFGS: 92 09:18:02 -93.425881 21.708699 BFGS: 93 09:18:02 -94.986361 22.861917 BFGS: 94 09:18:02 -96.626087 24.253142 BFGS: 95 09:18:02 -98.395570 26.064561 BFGS: 96 09:18:02 -100.312535 27.777174 BFGS: 97 09:18:02 -102.346588 29.369118 BFGS: 98 09:18:02 -104.491938 30.837151 BFGS: 99 09:18:02 -106.737558 32.512446 BFGS: 100 09:18:02 -109.113896 34.470501 BFGS: 101 09:18:02 -111.642178 36.338444 BFGS: 102 09:18:02 -114.264851 37.855220 BFGS: 103 09:18:02 -116.937093 38.766132 BFGS: 104 09:18:02 -119.627194 37.890140 BFGS: 105 09:18:02 -121.993224 36.076339 BFGS: 106 09:18:02 -124.134559 35.677710 BFGS: 107 09:18:02 -126.180711 34.840976 BFGS: 108 09:18:02 -128.173804 34.024441 BFGS: 109 09:18:02 -130.137653 34.360296 BFGS: 110 09:18:02 -132.176086 35.734978 BFGS: 111 09:18:02 -134.252575 37.741264 BFGS: 112 09:18:02 -136.204770 40.044701 BFGS: 113 09:18:02 -138.467929 44.250094 BFGS: 114 09:18:02 -141.091683 49.489743 BFGS: 115 09:18:02 -143.947817 54.754731 BFGS: 116 09:18:03 -146.825770 59.682047 BFGS: 117 09:18:03 -149.809564 64.505704 BFGS: 118 09:18:03 -152.873221 69.360535 BFGS: 119 09:18:03 -155.905228 72.340054 BFGS: 120 09:18:03 -158.499707 67.963732 BFGS: 121 09:18:03 -160.832967 62.968892 BFGS: 122 09:18:03 -162.626662 55.364925 BFGS: 123 09:18:03 -164.533495 54.702524 BFGS: 124 09:18:03 -166.481682 59.411509 BFGS: 125 09:18:03 -168.868668 66.605726 BFGS: 126 09:18:03 -171.864089 75.497167 BFGS: 127 09:18:03 -175.538347 83.467862 BFGS: 128 09:18:03 -179.403920 153.544002 BFGS: 129 09:18:03 -183.676052 213.823148 BFGS: 130 09:18:03 -187.830294 256.282844 BFGS: 131 09:18:03 -191.835705 94.324010 BFGS: 132 09:18:03 -195.986759 171.089239 BFGS: 133 09:18:03 -199.916254 159.049113 BFGS: 134 09:18:03 -203.971094 141.996747 BFGS: 135 09:18:03 -208.294593 124.871011 BFGS: 136 09:18:03 -213.557784 110.273415 BFGS: 137 09:18:03 -219.785628 109.180643 BFGS: 138 09:18:03 -227.056653 123.191247 BFGS: 139 09:18:03 -234.685900 125.870734 BFGS: 140 09:18:03 -241.840609 112.508713 BFGS: 141 09:18:03 -248.682495 111.418924 BFGS: 142 09:18:03 -255.777259 132.386875 BFGS: 143 09:18:03 -264.254502 167.901264 BFGS: 144 09:18:03 -274.283813 191.636420 BFGS: 145 09:18:03 -284.475076 176.281019 BFGS: 146 09:18:03 -293.972729 173.028673 BFGS: 147 09:18:03 -304.055452 198.220363 BFGS: 148 09:18:03 -315.672335 239.998337 BFGS: 149 09:18:03 -329.373763 273.967685 BFGS: 150 09:18:03 -343.207831 267.951882 BFGS: 151 09:18:03 -357.528626 294.298124 BFGS: 152 09:18:03 -374.287191 367.248679 BFGS: 153 09:18:03 -393.922531 379.537084 BFGS: 154 09:18:03 -413.157546 389.095719 BFGS: 155 09:18:03 -434.469135 460.374840 BFGS: 156 09:18:03 -458.934984 478.241150 BFGS: 157 09:18:03 -483.199611 501.647435 BFGS: 158 09:18:03 -511.209480 603.232588 BFGS: 159 09:18:03 -540.654372 592.758471 BFGS: 160 09:18:03 -572.652874 704.150346 BFGS: 161 09:18:03 -608.834936 747.804632 BFGS: 162 09:18:03 -650.838590 915.928469 BFGS: 163 09:18:03 -698.307815 1030.392488 BFGS: 164 09:18:03 -753.455144 1153.194951 BFGS: 165 09:18:03 -816.347309 1346.189181 BFGS: 166 09:18:03 -887.204576 1581.401061 BFGS: 167 09:18:04 -968.407271 1803.235903 BFGS: 168 09:18:04 -1058.441029 2129.023428 BFGS: 169 09:18:04 -1118.522756 2371.609220 BFGS: 170 09:18:04 -1193.976837 2634.761851 BFGS: 171 09:18:04 -1274.811774 2960.520552 BFGS: 172 09:18:04 -1376.921806 3504.886404 BFGS: 173 09:18:04 -1494.106198 4106.795097 BFGS: 174 09:18:04 -1642.861371 4936.201048 BFGS: 175 09:18:04 -1842.323999 5978.053763 BFGS: 176 09:18:05 -2117.811266 7752.956713 BFGS: 177 09:18:05 -2527.416202 10475.627239 BFGS: 178 09:18:05 -3140.792517 14768.190480 BFGS: 179 09:18:06 -4030.303462 22165.444635 BFGS: 180 09:18:06 -4605.909048 28267.711487 BFGS: 181 09:18:07 -5018.321022 32366.327528 BFGS: 182 09:18:08 -5756.029973 42581.988542 BFGS: 183 09:18:09 -6585.100093 52562.181104 BFGS: 184 09:18:10 -7523.012742 64965.998898 BFGS: 185 09:18:11 -8540.758233 79151.552687 BFGS: 186 09:18:12 -9282.070460 88796.771908 BFGS: 187 09:18:14 -11824.508707 135810.146112 BFGS: 188 09:18:17 -15757.227226 223096.933508 BFGS: 189 09:18:22 -22533.336276 407991.338975 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