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 15:29:34 -110.417063 4.737774 BFGS: 1 15:29:34 -111.412476 4.816387 BFGS: 2 15:29:34 -112.384126 4.981003 BFGS: 3 15:29:34 -113.410837 5.141958 BFGS: 4 15:29:34 -114.525500 5.318718 BFGS: 5 15:29:34 -115.626698 5.494669 BFGS: 6 15:29:34 -116.669687 5.549053 BFGS: 7 15:29:34 -117.557855 5.502269 BFGS: 8 15:29:34 -118.308039 5.406634 BFGS: 9 15:29:34 -118.960996 5.300346 BFGS: 10 15:29:34 -119.551643 5.195167 BFGS: 11 15:29:34 -120.101915 5.107977 BFGS: 12 15:29:34 -120.623916 5.020319 BFGS: 13 15:29:34 -121.124990 4.964872 BFGS: 14 15:29:34 -121.607706 4.902669 BFGS: 15 15:29:34 -122.073565 4.831912 BFGS: 16 15:29:34 -122.526397 4.752595 BFGS: 17 15:29:34 -122.969223 4.664413 BFGS: 18 15:29:34 -123.402379 4.559188 BFGS: 19 15:29:34 -123.825102 4.431654 BFGS: 20 15:29:34 -124.237650 4.305718 BFGS: 21 15:29:34 -124.640155 4.171306 BFGS: 22 15:29:34 -125.031003 4.023480 BFGS: 23 15:29:34 -125.408361 3.860328 BFGS: 24 15:29:34 -125.770091 3.681007 BFGS: 25 15:29:34 -126.113825 3.485649 BFGS: 26 15:29:34 -126.437898 3.278409 BFGS: 27 15:29:34 -126.740653 3.061271 BFGS: 28 15:29:34 -127.021112 2.838599 BFGS: 29 15:29:34 -127.280681 2.627461 BFGS: 30 15:29:34 -127.517953 2.421845 BFGS: 31 15:29:34 -127.733490 2.219323 BFGS: 32 15:29:34 -127.932343 2.018086 BFGS: 33 15:29:34 -128.116839 1.787749 BFGS: 34 15:29:34 -128.287271 1.560037 BFGS: 35 15:29:34 -128.441220 1.335698 BFGS: 36 15:29:35 -128.578306 1.123579 BFGS: 37 15:29:35 -128.699151 0.918542 BFGS: 38 15:29:35 -128.806219 0.725911 BFGS: 39 15:29:35 -128.905294 0.614670 BFGS: 40 15:29:35 -128.998923 0.606957 BFGS: 41 15:29:35 -129.089397 0.619601 BFGS: 42 15:29:35 -129.178562 0.639437 BFGS: 43 15:29:35 -129.271408 0.647524 BFGS: 44 15:29:35 -129.363974 0.647473 BFGS: 45 15:29:35 -129.456520 0.654911 BFGS: 46 15:29:35 -129.552367 0.710065 BFGS: 47 15:29:35 -129.657677 0.798004 BFGS: 48 15:29:35 -129.774388 0.906281 BFGS: 49 15:29:35 -129.904355 1.008263 BFGS: 50 15:29:35 -130.049267 1.098964 BFGS: 51 15:29:35 -130.213420 1.174458 BFGS: 52 15:29:35 -130.397380 1.227310 BFGS: 53 15:29:35 -130.596557 1.244741 BFGS: 54 15:29:35 -130.802327 1.230062 BFGS: 55 15:29:35 -131.006962 1.185279 BFGS: 56 15:29:35 -131.207399 1.124377 BFGS: 57 15:29:35 -131.404702 1.068788 BFGS: 58 15:29:35 -131.601426 0.982491 BFGS: 59 15:29:35 -131.795200 0.957147 BFGS: 60 15:29:35 -131.985858 0.935155 BFGS: 61 15:29:35 -132.173494 0.893824 BFGS: 62 15:29:35 -132.363781 0.959684 BFGS: 63 15:29:35 -132.557515 1.065783 BFGS: 64 15:29:35 -132.750111 1.170226 BFGS: 65 15:29:35 -132.938327 1.277227 BFGS: 66 15:29:35 -133.118419 1.384716 BFGS: 67 15:29:35 -133.290538 1.445819 BFGS: 68 15:29:35 -133.459710 1.520090 BFGS: 69 15:29:35 -133.627575 1.594626 BFGS: 70 15:29:35 -133.795388 1.659221 BFGS: 71 15:29:35 -133.960207 1.707617 BFGS: 72 15:29:35 -134.121562 1.740690 BFGS: 73 15:29:35 -134.287332 1.743192 BFGS: 74 15:29:35 -134.460499 1.816395 BFGS: 75 15:29:35 -134.655943 1.894000 BFGS: 76 15:29:35 -134.872930 1.905824 BFGS: 77 15:29:35 -135.095548 1.886684 BFGS: 78 15:29:35 -135.307617 1.926983 BFGS: 79 15:29:35 -135.498144 1.998211 BFGS: 80 15:29:35 -135.648645 2.067306 BFGS: 81 15:29:35 -135.785945 2.122602 BFGS: 82 15:29:35 -135.918815 2.162672 BFGS: 83 15:29:35 -136.046908 2.185676 BFGS: 84 15:29:35 -136.170939 2.202321 BFGS: 85 15:29:35 -136.295652 2.210700 BFGS: 86 15:29:35 -136.421210 2.215868 BFGS: 87 15:29:35 -136.547967 2.220094 BFGS: 88 15:29:35 -136.675919 2.222988 BFGS: 89 15:29:35 -136.804058 2.223812 BFGS: 90 15:29:35 -136.928144 2.212206 BFGS: 91 15:29:35 -137.052424 2.181568 BFGS: 92 15:29:35 -137.172735 2.152487 BFGS: 93 15:29:35 -137.287004 2.124597 BFGS: 94 15:29:35 -137.400182 2.100882 BFGS: 95 15:29:35 -137.515532 2.081048 BFGS: 96 15:29:35 -137.629347 2.059934 BFGS: 97 15:29:35 -137.738994 2.189425 BFGS: 98 15:29:35 -137.851545 2.303905 BFGS: 99 15:29:36 -137.963303 2.396184 BFGS: 100 15:29:36 -138.072576 2.461047 BFGS: 101 15:29:36 -138.180013 2.501494 BFGS: 102 15:29:36 -138.290267 2.522009 BFGS: 103 15:29:36 -138.403990 2.519160 BFGS: 104 15:29:36 -138.519952 2.485790 BFGS: 105 15:29:36 -138.632926 2.427231 BFGS: 106 15:29:36 -138.746538 2.336290 BFGS: 107 15:29:36 -138.870657 2.207969 BFGS: 108 15:29:36 -138.982333 2.133136 BFGS: 109 15:29:36 -139.079661 1.901512 BFGS: 110 15:29:36 -139.182811 1.849715 BFGS: 111 15:29:36 -139.278302 1.791140 BFGS: 112 15:29:36 -139.373663 1.757518 BFGS: 113 15:29:36 -139.483202 1.737042 BFGS: 114 15:29:36 -139.625130 1.680590 BFGS: 115 15:29:36 -139.797712 1.532423 BFGS: 116 15:29:36 -139.973205 1.275023 BFGS: 117 15:29:36 -140.217854 1.011256 BFGS: 118 15:29:36 -140.473606 1.129399 BFGS: 119 15:29:36 -140.686022 1.033501 BFGS: 120 15:29:36 -140.810472 0.788916 BFGS: 121 15:29:36 -140.898082 0.741286 BFGS: 122 15:29:36 -140.968154 0.769190 BFGS: 123 15:29:36 -141.034434 0.764841 BFGS: 124 15:29:36 -141.105902 0.813333 BFGS: 125 15:29:36 -141.206115 0.854894 BFGS: 126 15:29:36 -141.366203 1.067400 BFGS: 127 15:29:36 -141.599956 1.348428 BFGS: 128 15:29:36 -141.903624 1.677696 BFGS: 129 15:29:36 -142.274908 1.980968 BFGS: 130 15:29:36 -142.707835 2.262270 BFGS: 131 15:29:36 -143.215203 2.525757 BFGS: 132 15:29:36 -143.793989 2.764386 BFGS: 133 15:29:36 -144.435902 2.949266 BFGS: 134 15:29:36 -145.132592 3.097324 BFGS: 135 15:29:36 -145.897898 3.219586 BFGS: 136 15:29:36 -146.755394 3.300998 BFGS: 137 15:29:36 -147.709141 3.510845 BFGS: 138 15:29:36 -148.736927 3.778117 BFGS: 139 15:29:36 -149.687728 3.968778 BFGS: 140 15:29:36 -150.559043 4.137094 BFGS: 141 15:29:36 -151.368992 4.299212 BFGS: 142 15:29:36 -152.132088 4.442180 BFGS: 143 15:29:36 -152.874585 4.572388 BFGS: 144 15:29:36 -153.897836 4.704290 BFGS: 145 15:29:36 -154.486307 4.765542 BFGS: 146 15:29:36 -155.060441 4.792798 BFGS: 147 15:29:36 -155.640317 4.812741 BFGS: 148 15:29:36 -156.223041 4.834930 BFGS: 149 15:29:36 -156.765744 4.761711 BFGS: 150 15:29:36 -157.299825 4.698060 BFGS: 151 15:29:36 -157.807683 4.671920 BFGS: 152 15:29:36 -158.301070 4.635969 BFGS: 153 15:29:36 -158.801471 4.583914 BFGS: 154 15:29:36 -159.345375 4.584305 BFGS: 155 15:29:36 -159.895702 4.720110 BFGS: 156 15:29:36 -160.372318 4.718285 BFGS: 157 15:29:36 -160.989991 4.773779 BFGS: 158 15:29:36 -161.587594 4.706068 BFGS: 159 15:29:36 -162.160085 4.544072 BFGS: 160 15:29:36 -162.735154 4.342305 BFGS: 161 15:29:36 -163.300122 4.138638 BFGS: 162 15:29:36 -163.873216 3.962742 BFGS: 163 15:29:36 -164.512116 3.763940 BFGS: 164 15:29:36 -165.191034 3.438029 BFGS: 165 15:29:36 -165.881285 3.365289 BFGS: 166 15:29:36 -166.533167 3.415930 BFGS: 167 15:29:37 -167.116561 3.921748 BFGS: 168 15:29:37 -167.689634 4.421320 BFGS: 169 15:29:37 -168.133355 4.716038 BFGS: 170 15:29:37 -168.466108 4.814375 BFGS: 171 15:29:37 -168.734732 4.811488 BFGS: 172 15:29:37 -168.966059 4.714039 BFGS: 173 15:29:37 -169.169542 4.565568 BFGS: 174 15:29:37 -169.363426 4.388177 BFGS: 175 15:29:37 -169.555264 4.184282 BFGS: 176 15:29:37 -169.734632 3.965256 BFGS: 177 15:29:37 -169.915638 3.713705 BFGS: 178 15:29:37 -170.093534 3.447737 BFGS: 179 15:29:37 -170.272700 3.193510 BFGS: 180 15:29:37 -170.448627 3.010074 BFGS: 181 15:29:37 -170.614508 2.790803 BFGS: 182 15:29:37 -170.754243 2.366703 BFGS: 183 15:29:37 -170.838785 2.110678 BFGS: 184 15:29:37 -170.925943 1.865558 BFGS: 185 15:29:37 -171.027299 1.752550 BFGS: 186 15:29:37 -171.110854 1.741823 BFGS: 187 15:29:37 -171.196761 1.740442 BFGS: 188 15:29:37 -171.280290 1.816357 BFGS: 189 15:29:37 -171.374528 1.902533 BFGS: 190 15:29:37 -171.478411 1.971848 BFGS: 191 15:29:37 -171.586295 2.021173 BFGS: 192 15:29:37 -171.705324 2.037904 BFGS: 193 15:29:37 -171.849417 1.976227 BFGS: 194 15:29:37 -171.986811 1.768376 BFGS: 195 15:29:37 -172.129800 1.494065 BFGS: 196 15:29:37 -172.255856 1.535466 BFGS: 197 15:29:37 -172.383010 1.364518 BFGS: 198 15:29:37 -172.518836 4.533564 BFGS: 199 15:29:37 -172.618912 1.205750 BFGS: 200 15:29:37 -171.485794 7.608397 BFGS: 201 15:29:37 -171.969537 14.520618 BFGS: 202 15:29:37 -172.248183 13.847752 BFGS: 203 15:29:37 -172.470517 13.007845 BFGS: 204 15:29:37 -172.668272 9.668747 BFGS: 205 15:29:37 -172.853487 6.492516 BFGS: 206 15:29:37 -172.982888 5.131529 BFGS: 207 15:29:37 -173.103186 4.127722 BFGS: 208 15:29:37 -173.213282 3.306559 BFGS: 209 15:29:37 -173.299761 2.591705 BFGS: 210 15:29:37 -173.344531 2.185285 BFGS: 211 15:29:37 -173.376501 1.923710 BFGS: 212 15:29:37 -173.395341 1.957497 BFGS: 213 15:29:37 -173.411929 2.184042 BFGS: 214 15:29:37 -173.418093 2.289495 BFGS: 215 15:29:37 -173.424362 2.306810 BFGS: 216 15:29:37 -173.428651 2.227564 BFGS: 217 15:29:37 -173.432168 2.144733 BFGS: 218 15:29:37 -173.443813 1.795500 BFGS: 219 15:29:37 -173.450614 1.422270 BFGS: 220 15:29:37 -173.455472 1.400239 BFGS: 221 15:29:37 -173.462789 1.470778 BFGS: 222 15:29:37 -173.465415 1.490957 BFGS: 223 15:29:37 -173.468638 1.466316 BFGS: 224 15:29:37 -173.471121 1.450711 BFGS: 225 15:29:37 -173.475360 1.344000 BFGS: 226 15:29:37 -173.480717 1.620874 BFGS: 227 15:29:37 -173.413447 14.170688 BFGS: 228 15:29:37 -173.340919 15.713722 BFGS: 229 15:29:37 -173.440992 0.702263 BFGS: 230 15:29:38 -173.476739 1.042394 BFGS: 231 15:29:38 -173.481884 1.104920 BFGS: 232 15:29:38 -173.487339 1.148591 BFGS: 233 15:29:38 -173.492969 1.112571 BFGS: 234 15:29:38 -173.499274 0.647403 BFGS: 235 15:29:38 -173.501292 0.282321 BFGS: 236 15:29:38 -173.502235 0.076436 BFGS: 237 15:29:38 -173.502412 0.081498 BFGS: 238 15:29:38 -173.502503 0.140843 BFGS: 239 15:29:38 -173.502534 0.164733 BFGS: 240 15:29:38 -173.502581 0.206735 BFGS: 241 15:29:38 -173.502608 0.223809 BFGS: 242 15:29:38 -173.502630 0.240887 BFGS: 243 15:29:38 -173.502640 0.249089 BFGS: 244 15:29:38 -173.502648 0.271749 BFGS: 245 15:29:38 -173.502650 0.275978 BFGS: 246 15:29:38 -173.502653 0.282822 BFGS: 247 15:29:38 -173.502654 0.281484 BFGS: 248 15:29:38 -173.502654 0.278495 BFGS: 249 15:29:38 -173.502654 0.277717 BFGS: 250 15:29:38 -173.502654 0.276331 BFGS: 251 15:29:38 -173.502654 0.276053 BFGS: 252 15:29:38 -173.502655 0.275388 BFGS: 253 15:29:38 -173.502656 0.274673 BFGS: 254 15:29:38 -173.502659 0.273390 BFGS: 255 15:29:38 -173.502666 0.271070 BFGS: 256 15:29:38 -173.502685 0.266238 BFGS: 257 15:29:38 -173.502733 0.255642 BFGS: 258 15:29:38 -173.502850 0.230966 BFGS: 259 15:29:38 -173.503110 0.172150 BFGS: 260 15:29:38 -173.503556 0.077963 BFGS: 261 15:29:38 -173.504034 0.074886 BFGS: 262 15:29:38 -173.504286 0.023025 BFGS: 263 15:29:38 -173.504317 0.016005 BFGS: 264 15:29:38 -173.504321 0.017582 BFGS: 265 15:29:38 -173.504323 0.017590 BFGS: 266 15:29:38 -173.504324 0.017343 BFGS: 267 15:29:38 -173.504324 0.017185 BFGS: 268 15:29:38 -173.504324 0.017117 BFGS: 269 15:29:38 -173.504324 0.017067 BFGS: 270 15:29:39 -173.504324 0.017063 BFGS: 271 15:29:39 -173.504324 0.017016 BFGS: 272 15:29:39 -173.504325 0.016935 BFGS: 273 15:29:39 -173.504326 0.016685 BFGS: 274 15:29:39 -173.504328 0.016082 BFGS: 275 15:29:39 -173.504334 0.014570 BFGS: 276 15:29:39 -173.504346 0.012210 BFGS: 277 15:29:39 -173.504365 0.012133 BFGS: 278 15:29:39 -173.504382 0.007833 BFGS: 279 15:29:39 -173.504390 0.002847 BFGS: 280 15:29:39 -173.504391 0.000528 BFGS: 281 15:29:39 -173.504391 0.000044 BFGS: 282 15:29:39 -173.504391 0.000003 BFGS: 283 15:29:39 -173.504391 0.000002 BFGS: 284 15:29:39 -173.504391 0.000000 BFGS: 285 15:29:39 -173.504391 0.000000 BFGS: 286 15:29:39 -173.504391 0.000000 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