element(s): ['O', 'Ti'] AFLOW prototype label: A3B2_oP20_62_3c_2c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.9646', '0.36477664', '1.0444592', '0.058557388', '0.12451194', '0.87860013', '0.44670662', '0.20619517', '0.8103059', '0.96855134', '0.68320077', '0.80421105', '0.019597022'] model name: Sim_LAMMPS_MEAM_ZhangTrinkle_2016_TiO__SM_513612626462_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Ti', 'Ti'] representative atom coordinates = [[0.05855739 0.25 0.12451194] [0.87860013 0.25 0.44670662] [0.20619517 0.25 0.8103059 ] [0.96855134 0.25 0.68320077] [0.80421105 0.25 0.01959702]] spacegroup = 62 cell = [[7.9646, 0, 0], [0, 2.9053, 0], [0, 0, 8.3187]] ========================================= Step Time Energy fmax BFGS: 0 18:09:56 -110.417063 4.7378 BFGS: 1 18:09:56 -111.412476 4.8164 BFGS: 2 18:09:56 -112.384126 4.9810 BFGS: 3 18:09:56 -113.410837 5.1420 BFGS: 4 18:09:56 -114.525500 5.3187 BFGS: 5 18:09:56 -115.626698 5.4947 BFGS: 6 18:09:56 -116.669687 5.5491 BFGS: 7 18:09:56 -117.557855 5.5023 BFGS: 8 18:09:56 -118.308039 5.4066 BFGS: 9 18:09:56 -118.960996 5.3003 BFGS: 10 18:09:56 -119.551643 5.1952 BFGS: 11 18:09:56 -120.101915 5.1080 BFGS: 12 18:09:56 -120.623916 5.0203 BFGS: 13 18:09:56 -121.124990 4.9649 BFGS: 14 18:09:56 -121.607706 4.9027 BFGS: 15 18:09:56 -122.073565 4.8319 BFGS: 16 18:09:56 -122.526397 4.7526 BFGS: 17 18:09:56 -122.969223 4.6644 BFGS: 18 18:09:56 -123.402379 4.5592 BFGS: 19 18:09:56 -123.825102 4.4317 BFGS: 20 18:09:56 -124.237650 4.3057 BFGS: 21 18:09:56 -124.640155 4.1713 BFGS: 22 18:09:56 -125.031003 4.0235 BFGS: 23 18:09:56 -125.408361 3.8603 BFGS: 24 18:09:56 -125.770091 3.6810 BFGS: 25 18:09:56 -126.113825 3.4856 BFGS: 26 18:09:56 -126.437898 3.2784 BFGS: 27 18:09:56 -126.740653 3.0613 BFGS: 28 18:09:56 -127.021112 2.8386 BFGS: 29 18:09:56 -127.280681 2.6275 BFGS: 30 18:09:56 -127.517953 2.4218 BFGS: 31 18:09:56 -127.733490 2.2193 BFGS: 32 18:09:56 -127.932343 2.0181 BFGS: 33 18:09:56 -128.116839 1.7877 BFGS: 34 18:09:56 -128.287271 1.5600 BFGS: 35 18:09:56 -128.441220 1.3357 BFGS: 36 18:09:56 -128.578306 1.1236 BFGS: 37 18:09:56 -128.699151 0.9185 BFGS: 38 18:09:56 -128.806219 0.7259 BFGS: 39 18:09:56 -128.905294 0.6147 BFGS: 40 18:09:56 -128.998923 0.6070 BFGS: 41 18:09:56 -129.089397 0.6196 BFGS: 42 18:09:56 -129.178562 0.6394 BFGS: 43 18:09:56 -129.271408 0.6475 BFGS: 44 18:09:56 -129.363974 0.6475 BFGS: 45 18:09:56 -129.456520 0.6549 BFGS: 46 18:09:56 -129.552367 0.7101 BFGS: 47 18:09:56 -129.657677 0.7980 BFGS: 48 18:09:56 -129.774388 0.9063 BFGS: 49 18:09:56 -129.904355 1.0083 BFGS: 50 18:09:56 -130.049267 1.0990 BFGS: 51 18:09:56 -130.213420 1.1745 BFGS: 52 18:09:56 -130.397380 1.2273 BFGS: 53 18:09:56 -130.596557 1.2447 BFGS: 54 18:09:56 -130.802327 1.2301 BFGS: 55 18:09:56 -131.006962 1.1853 BFGS: 56 18:09:56 -131.207399 1.1244 BFGS: 57 18:09:56 -131.404702 1.0688 BFGS: 58 18:09:56 -131.601426 0.9825 BFGS: 59 18:09:56 -131.795200 0.9571 BFGS: 60 18:09:56 -131.985858 0.9352 BFGS: 61 18:09:56 -132.173494 0.8938 BFGS: 62 18:09:56 -132.363781 0.9597 BFGS: 63 18:09:56 -132.557515 1.0658 BFGS: 64 18:09:57 -132.750111 1.1702 BFGS: 65 18:09:57 -132.938327 1.2772 BFGS: 66 18:09:57 -133.118419 1.3847 BFGS: 67 18:09:57 -133.290538 1.4458 BFGS: 68 18:09:57 -133.459710 1.5201 BFGS: 69 18:09:57 -133.627575 1.5946 BFGS: 70 18:09:57 -133.795388 1.6592 BFGS: 71 18:09:57 -133.960207 1.7076 BFGS: 72 18:09:57 -134.121562 1.7407 BFGS: 73 18:09:57 -134.287332 1.7432 BFGS: 74 18:09:57 -134.460499 1.8164 BFGS: 75 18:09:57 -134.655943 1.8940 BFGS: 76 18:09:57 -134.872930 1.9058 BFGS: 77 18:09:57 -135.095548 1.8867 BFGS: 78 18:09:57 -135.307617 1.9270 BFGS: 79 18:09:57 -135.498144 1.9982 BFGS: 80 18:09:57 -135.648645 2.0673 BFGS: 81 18:09:57 -135.785945 2.1226 BFGS: 82 18:09:57 -135.918815 2.1627 BFGS: 83 18:09:57 -136.046908 2.1857 BFGS: 84 18:09:57 -136.170939 2.2023 BFGS: 85 18:09:57 -136.295652 2.2107 BFGS: 86 18:09:57 -136.421210 2.2159 BFGS: 87 18:09:57 -136.547967 2.2201 BFGS: 88 18:09:57 -136.675919 2.2230 BFGS: 89 18:09:57 -136.804058 2.2238 BFGS: 90 18:09:57 -136.928144 2.2122 BFGS: 91 18:09:57 -137.052424 2.1816 BFGS: 92 18:09:57 -137.172735 2.1525 BFGS: 93 18:09:57 -137.287004 2.1246 BFGS: 94 18:09:57 -137.400182 2.1009 BFGS: 95 18:09:57 -137.515532 2.0810 BFGS: 96 18:09:57 -137.629347 2.0599 BFGS: 97 18:09:57 -137.738994 2.1894 BFGS: 98 18:09:57 -137.851545 2.3039 BFGS: 99 18:09:57 -137.963303 2.3962 BFGS: 100 18:09:57 -138.072576 2.4610 BFGS: 101 18:09:57 -138.180013 2.5015 BFGS: 102 18:09:57 -138.290267 2.5220 BFGS: 103 18:09:57 -138.403990 2.5192 BFGS: 104 18:09:57 -138.519952 2.4858 BFGS: 105 18:09:57 -138.632926 2.4272 BFGS: 106 18:09:57 -138.746538 2.3363 BFGS: 107 18:09:57 -138.870657 2.2080 BFGS: 108 18:09:57 -138.982333 2.1331 BFGS: 109 18:09:57 -139.079661 1.9015 BFGS: 110 18:09:57 -139.182811 1.8497 BFGS: 111 18:09:57 -139.278302 1.7911 BFGS: 112 18:09:57 -139.373663 1.7575 BFGS: 113 18:09:57 -139.483202 1.7370 BFGS: 114 18:09:57 -139.625130 1.6806 BFGS: 115 18:09:57 -139.797712 1.5324 BFGS: 116 18:09:57 -139.973205 1.2750 BFGS: 117 18:09:57 -140.217854 1.0113 BFGS: 118 18:09:57 -140.473606 1.1294 BFGS: 119 18:09:57 -140.686022 1.0335 BFGS: 120 18:09:57 -140.810472 0.7889 BFGS: 121 18:09:57 -140.898082 0.7413 BFGS: 122 18:09:57 -140.968154 0.7692 BFGS: 123 18:09:57 -141.034434 0.7648 BFGS: 124 18:09:57 -141.105902 0.8133 BFGS: 125 18:09:57 -141.206115 0.8549 BFGS: 126 18:09:57 -141.366203 1.0674 BFGS: 127 18:09:57 -141.599956 1.3484 BFGS: 128 18:09:57 -141.903624 1.6777 BFGS: 129 18:09:57 -142.274908 1.9810 BFGS: 130 18:09:57 -142.707835 2.2623 BFGS: 131 18:09:57 -143.215203 2.5258 BFGS: 132 18:09:57 -143.793989 2.7644 BFGS: 133 18:09:57 -144.435902 2.9493 BFGS: 134 18:09:57 -145.132592 3.0973 BFGS: 135 18:09:57 -145.897898 3.2196 BFGS: 136 18:09:57 -146.755394 3.3010 BFGS: 137 18:09:57 -147.709141 3.5108 BFGS: 138 18:09:57 -148.736927 3.7781 BFGS: 139 18:09:57 -149.687728 3.9688 BFGS: 140 18:09:57 -150.559043 4.1371 BFGS: 141 18:09:57 -151.368992 4.2992 BFGS: 142 18:09:57 -152.132088 4.4422 BFGS: 143 18:09:57 -152.874585 4.5724 BFGS: 144 18:09:57 -153.897836 4.7043 BFGS: 145 18:09:57 -154.486307 4.7655 BFGS: 146 18:09:57 -155.060441 4.7928 BFGS: 147 18:09:57 -155.640317 4.8127 BFGS: 148 18:09:57 -156.223041 4.8349 BFGS: 149 18:09:57 -156.765744 4.7617 BFGS: 150 18:09:57 -157.299825 4.6981 BFGS: 151 18:09:57 -157.807683 4.6719 BFGS: 152 18:09:57 -158.301070 4.6360 BFGS: 153 18:09:57 -158.801471 4.5839 BFGS: 154 18:09:57 -159.345375 4.5843 BFGS: 155 18:09:57 -159.895702 4.7201 BFGS: 156 18:09:57 -160.372318 4.7183 BFGS: 157 18:09:57 -160.989991 4.7738 BFGS: 158 18:09:57 -161.587594 4.7061 BFGS: 159 18:09:57 -162.160085 4.5441 BFGS: 160 18:09:58 -162.735154 4.3423 BFGS: 161 18:09:58 -163.300122 4.1386 BFGS: 162 18:09:58 -163.873216 3.9627 BFGS: 163 18:09:58 -164.512116 3.7639 BFGS: 164 18:09:58 -165.191034 3.4380 BFGS: 165 18:09:58 -165.881285 3.3653 BFGS: 166 18:09:58 -166.533167 3.4159 BFGS: 167 18:09:58 -167.116561 3.9217 BFGS: 168 18:09:58 -167.689634 4.4213 BFGS: 169 18:09:58 -168.133355 4.7160 BFGS: 170 18:09:58 -168.466108 4.8144 BFGS: 171 18:09:58 -168.734732 4.8115 BFGS: 172 18:09:58 -168.966059 4.7140 BFGS: 173 18:09:58 -169.169542 4.5656 BFGS: 174 18:09:58 -169.363426 4.3882 BFGS: 175 18:09:58 -169.555264 4.1843 BFGS: 176 18:09:58 -169.734632 3.9653 BFGS: 177 18:09:58 -169.915638 3.7137 BFGS: 178 18:09:58 -170.093534 3.4477 BFGS: 179 18:09:58 -170.272700 3.1935 BFGS: 180 18:09:58 -170.448627 3.0101 BFGS: 181 18:09:58 -170.614508 2.7908 BFGS: 182 18:09:58 -170.754243 2.3667 BFGS: 183 18:09:58 -170.838785 2.1107 BFGS: 184 18:09:58 -170.925943 1.8656 BFGS: 185 18:09:58 -171.027299 1.7526 BFGS: 186 18:09:58 -171.110854 1.7418 BFGS: 187 18:09:58 -171.196761 1.7404 BFGS: 188 18:09:58 -171.280290 1.8164 BFGS: 189 18:09:58 -171.374528 1.9025 BFGS: 190 18:09:58 -171.478411 1.9718 BFGS: 191 18:09:58 -171.586295 2.0212 BFGS: 192 18:09:58 -171.705324 2.0379 BFGS: 193 18:09:58 -171.849417 1.9762 BFGS: 194 18:09:58 -171.986811 1.7684 BFGS: 195 18:09:58 -172.129800 1.4941 BFGS: 196 18:09:58 -172.255856 1.5355 BFGS: 197 18:09:58 -172.383010 1.3645 BFGS: 198 18:09:58 -172.518836 4.5336 BFGS: 199 18:09:58 -172.618912 1.2057 BFGS: 200 18:09:58 -171.485794 7.6084 BFGS: 201 18:09:58 -171.969537 14.5206 BFGS: 202 18:09:58 -172.248183 13.8478 BFGS: 203 18:09:58 -172.470517 13.0078 BFGS: 204 18:09:58 -172.668272 9.6687 BFGS: 205 18:09:58 -172.853487 6.4925 BFGS: 206 18:09:58 -172.982888 5.1315 BFGS: 207 18:09:58 -173.103186 4.1277 BFGS: 208 18:09:58 -173.213282 3.3066 BFGS: 209 18:09:58 -173.299761 2.5917 BFGS: 210 18:09:58 -173.344531 2.1853 BFGS: 211 18:09:58 -173.376501 1.9237 BFGS: 212 18:09:58 -173.395341 1.9575 BFGS: 213 18:09:58 -173.411929 2.1840 BFGS: 214 18:09:58 -173.418093 2.2895 BFGS: 215 18:09:58 -173.424362 2.3068 BFGS: 216 18:09:58 -173.428651 2.2276 BFGS: 217 18:09:58 -173.432168 2.1447 BFGS: 218 18:09:58 -173.443813 1.7955 BFGS: 219 18:09:58 -173.450614 1.4223 BFGS: 220 18:09:58 -173.455472 1.4002 BFGS: 221 18:09:58 -173.462789 1.4708 BFGS: 222 18:09:58 -173.465415 1.4910 BFGS: 223 18:09:58 -173.468638 1.4663 BFGS: 224 18:09:58 -173.471121 1.4507 BFGS: 225 18:09:58 -173.475360 1.3440 BFGS: 226 18:09:58 -173.480717 1.6209 BFGS: 227 18:09:58 -173.413447 14.1707 BFGS: 228 18:09:58 -173.340919 15.7137 BFGS: 229 18:09:58 -173.440992 0.7023 BFGS: 230 18:09:58 -173.476739 1.0424 BFGS: 231 18:09:58 -173.481884 1.1049 BFGS: 232 18:09:58 -173.487339 1.1486 BFGS: 233 18:09:58 -173.492969 1.1126 BFGS: 234 18:09:58 -173.499274 0.6474 BFGS: 235 18:09:58 -173.501292 0.2823 BFGS: 236 18:09:59 -173.502235 0.0764 BFGS: 237 18:09:59 -173.502412 0.0815 BFGS: 238 18:09:59 -173.502503 0.1408 BFGS: 239 18:09:59 -173.502534 0.1647 BFGS: 240 18:09:59 -173.502581 0.2067 BFGS: 241 18:09:59 -173.502608 0.2238 BFGS: 242 18:09:59 -173.502630 0.2409 BFGS: 243 18:09:59 -173.502640 0.2491 BFGS: 244 18:09:59 -173.502648 0.2717 BFGS: 245 18:09:59 -173.502650 0.2760 BFGS: 246 18:09:59 -173.502653 0.2828 BFGS: 247 18:09:59 -173.502654 0.2815 BFGS: 248 18:09:59 -173.502654 0.2785 BFGS: 249 18:09:59 -173.502654 0.2777 BFGS: 250 18:09:59 -173.502654 0.2763 BFGS: 251 18:09:59 -173.502654 0.2761 BFGS: 252 18:09:59 -173.502655 0.2754 BFGS: 253 18:09:59 -173.502656 0.2747 BFGS: 254 18:09:59 -173.502659 0.2734 BFGS: 255 18:09:59 -173.502666 0.2711 BFGS: 256 18:09:59 -173.502685 0.2662 BFGS: 257 18:09:59 -173.502733 0.2556 BFGS: 258 18:09:59 -173.502850 0.2310 BFGS: 259 18:09:59 -173.503110 0.1721 BFGS: 260 18:09:59 -173.503556 0.0780 BFGS: 261 18:09:59 -173.504034 0.0749 BFGS: 262 18:09:59 -173.504286 0.0230 BFGS: 263 18:09:59 -173.504317 0.0160 BFGS: 264 18:09:59 -173.504321 0.0176 BFGS: 265 18:09:59 -173.504323 0.0176 BFGS: 266 18:09:59 -173.504324 0.0173 BFGS: 267 18:09:59 -173.504324 0.0172 BFGS: 268 18:09:59 -173.504324 0.0171 BFGS: 269 18:09:59 -173.504324 0.0171 BFGS: 270 18:09:59 -173.504324 0.0171 BFGS: 271 18:09:59 -173.504324 0.0170 BFGS: 272 18:09:59 -173.504325 0.0169 BFGS: 273 18:09:59 -173.504326 0.0167 BFGS: 274 18:09:59 -173.504328 0.0161 BFGS: 275 18:09:59 -173.504334 0.0146 BFGS: 276 18:09:59 -173.504346 0.0122 BFGS: 277 18:09:59 -173.504365 0.0121 BFGS: 278 18:09:59 -173.504382 0.0078 BFGS: 279 18:09:59 -173.504390 0.0028 BFGS: 280 18:09:59 -173.504391 0.0005 BFGS: 281 18:09:59 -173.504391 0.0000 BFGS: 282 18:09:59 -173.504391 0.0000 BFGS: 283 18:09:59 -173.504391 0.0000 BFGS: 284 18:09:59 -173.504391 0.0000 BFGS: 285 18:09:59 -173.504391 0.0000 BFGS: 286 18:09:59 -173.504391 0.0000 Minimization converged after 286 steps. Maximum force component: 6.259264920607799e-09 eV/Angstrom Maximum stress component: 3.603846629544234e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.04754142 0.25 0.10356719] [0.45245858 0.75 0.60356719] [0.95245858 0.75 0.89643281] [0.54754142 0.25 0.39643281] [0.93556736 0.25 0.40465647] [0.56443264 0.75 0.90465647] [0.06443264 0.75 0.59534353] [0.43556736 0.25 0.09534353] [0.21737506 0.25 0.83824275] [0.28262494 0.75 0.33824275] [0.78262494 0.75 0.16175725] [0.71737506 0.25 0.66175725] [0.7913865 0.25 0.92380053] [0.7086135 0.75 0.42380053] [0.2086135 0.75 0.07619947] [0.2913865 0.25 0.57619947] [0.793761 0.25 0.92263916] [0.706239 0.75 0.42263916] [0.206239 0.75 0.07736084] [0.293761 0.25 0.57736084]] cellpar = Cell([[5.123353691876387, 2.561675912859077e-35, 0.0], [1.6763684620632347e-35, 2.919302256889927, 0.0], [0.0, 0.0, 6.3039246139245675]]) forces = [[ 2.71309160e-09 -4.60584684e-30 -2.03498582e-09] [-2.71309160e-09 1.38175405e-29 -2.03498582e-09] [-2.71309160e-09 4.60584684e-30 2.03498582e-09] [ 2.71309160e-09 1.38175405e-29 2.03498582e-09] [-2.88470238e-09 -4.60584684e-30 -3.34835666e-10] [ 2.88470238e-09 -4.60584684e-30 -3.34835666e-10] [ 2.88470238e-09 4.60584684e-30 3.34835666e-10] [-2.88470238e-09 4.60584684e-30 3.34835666e-10] [ 1.96578129e-10 9.82890286e-46 6.25926492e-09] [-1.96578129e-10 -1.38175405e-29 6.25926492e-09] [-1.96578129e-10 -9.82890286e-46 -6.25926492e-09] [ 1.96578129e-10 -4.60584684e-30 -6.25926492e-09] [-5.41682248e-09 1.15146171e-30 3.26629144e-10] [ 5.41682248e-09 2.70841026e-44 3.26629144e-10] [ 5.41682248e-09 2.70841026e-44 -3.26629144e-10] [-5.41682248e-09 -3.23848606e-31 -3.26629144e-10] [ 1.92490132e-09 -1.84233874e-29 5.47074244e-10] [-1.92490132e-09 -4.60584684e-30 5.47074244e-10] [-1.92490132e-09 9.21169368e-30 -5.47074244e-10] [ 1.92490132e-09 4.60584684e-30 -5.47074244e-10]] stress = [ 1.22980235e-10 -2.53727459e-11 3.60384663e-10 0.00000000e+00 0.00000000e+00 -4.21946141e-31] energy per atom = -8.675219548348927 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0