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 18:06:44 -110.417063 4.737774 BFGS: 1 18:06:44 -111.412476 4.816387 BFGS: 2 18:06:44 -112.384126 4.981003 BFGS: 3 18:06:44 -113.410837 5.141958 BFGS: 4 18:06:44 -114.525500 5.318718 BFGS: 5 18:06:44 -115.626698 5.494669 BFGS: 6 18:06:44 -116.669687 5.549053 BFGS: 7 18:06:44 -117.557855 5.502269 BFGS: 8 18:06:45 -118.308039 5.406634 BFGS: 9 18:06:45 -118.960996 5.300346 BFGS: 10 18:06:45 -119.551643 5.195167 BFGS: 11 18:06:45 -120.101915 5.107977 BFGS: 12 18:06:45 -120.623916 5.020319 BFGS: 13 18:06:45 -121.124990 4.964872 BFGS: 14 18:06:45 -121.607706 4.902669 BFGS: 15 18:06:45 -122.073565 4.831912 BFGS: 16 18:06:45 -122.526397 4.752595 BFGS: 17 18:06:45 -122.969223 4.664413 BFGS: 18 18:06:45 -123.402379 4.559188 BFGS: 19 18:06:45 -123.825102 4.431654 BFGS: 20 18:06:45 -124.237650 4.305718 BFGS: 21 18:06:45 -124.640155 4.171306 BFGS: 22 18:06:45 -125.031003 4.023480 BFGS: 23 18:06:45 -125.408361 3.860328 BFGS: 24 18:06:45 -125.770091 3.681007 BFGS: 25 18:06:45 -126.113825 3.485649 BFGS: 26 18:06:45 -126.437898 3.278409 BFGS: 27 18:06:45 -126.740653 3.061271 BFGS: 28 18:06:45 -127.021112 2.838599 BFGS: 29 18:06:45 -127.280681 2.627461 BFGS: 30 18:06:45 -127.517953 2.421845 BFGS: 31 18:06:45 -127.733490 2.219323 BFGS: 32 18:06:46 -127.932343 2.018086 BFGS: 33 18:06:46 -128.116839 1.787749 BFGS: 34 18:06:46 -128.287271 1.560037 BFGS: 35 18:06:46 -128.441220 1.335698 BFGS: 36 18:06:46 -128.578306 1.123579 BFGS: 37 18:06:46 -128.699151 0.918542 BFGS: 38 18:06:46 -128.806219 0.725911 BFGS: 39 18:06:46 -128.905294 0.614670 BFGS: 40 18:06:46 -128.998923 0.606957 BFGS: 41 18:06:46 -129.089397 0.619601 BFGS: 42 18:06:46 -129.178562 0.639437 BFGS: 43 18:06:46 -129.271408 0.647524 BFGS: 44 18:06:47 -129.363974 0.647473 BFGS: 45 18:06:47 -129.456520 0.654911 BFGS: 46 18:06:47 -129.552367 0.710065 BFGS: 47 18:06:47 -129.657677 0.798004 BFGS: 48 18:06:47 -129.774388 0.906281 BFGS: 49 18:06:47 -129.904355 1.008263 BFGS: 50 18:06:47 -130.049267 1.098964 BFGS: 51 18:06:47 -130.213420 1.174458 BFGS: 52 18:06:48 -130.397380 1.227310 BFGS: 53 18:06:48 -130.596557 1.244741 BFGS: 54 18:06:48 -130.802327 1.230062 BFGS: 55 18:06:48 -131.006962 1.185279 BFGS: 56 18:06:48 -131.207399 1.124377 BFGS: 57 18:06:49 -131.404702 1.068788 BFGS: 58 18:06:49 -131.601426 0.982491 BFGS: 59 18:06:49 -131.795200 0.957147 BFGS: 60 18:06:49 -131.985858 0.935155 BFGS: 61 18:06:50 -132.173494 0.893824 BFGS: 62 18:06:50 -132.363781 0.959684 BFGS: 63 18:06:51 -132.557515 1.065783 BFGS: 64 18:06:51 -132.750111 1.170226 BFGS: 65 18:06:51 -132.938327 1.277227 BFGS: 66 18:06:52 -133.118419 1.384716 BFGS: 67 18:06:52 -133.290538 1.445819 BFGS: 68 18:06:53 -133.459710 1.520090 BFGS: 69 18:06:53 -133.627575 1.594626 BFGS: 70 18:06:53 -133.795388 1.659221 BFGS: 71 18:06:54 -133.960207 1.707617 BFGS: 72 18:06:54 -134.121562 1.740690 BFGS: 73 18:06:54 -134.287332 1.743192 BFGS: 74 18:06:55 -134.460499 1.816395 BFGS: 75 18:06:55 -134.655943 1.894000 BFGS: 76 18:06:56 -134.872930 1.905824 BFGS: 77 18:06:56 -135.095548 1.886684 BFGS: 78 18:06:56 -135.307617 1.926983 BFGS: 79 18:06:56 -135.498144 1.998211 BFGS: 80 18:06:56 -135.648645 2.067306 BFGS: 81 18:06:56 -135.785945 2.122602 BFGS: 82 18:06:56 -135.918815 2.162672 BFGS: 83 18:06:56 -136.046908 2.185676 BFGS: 84 18:06:56 -136.170939 2.202321 BFGS: 85 18:06:56 -136.295652 2.210700 BFGS: 86 18:06:56 -136.421210 2.215868 BFGS: 87 18:06:56 -136.547967 2.220094 BFGS: 88 18:06:56 -136.675919 2.222988 BFGS: 89 18:06:56 -136.804058 2.223812 BFGS: 90 18:06:56 -136.928144 2.212206 BFGS: 91 18:06:56 -137.052424 2.181568 BFGS: 92 18:06:56 -137.172735 2.152487 BFGS: 93 18:06:56 -137.287004 2.124597 BFGS: 94 18:06:56 -137.400182 2.100882 BFGS: 95 18:06:57 -137.515532 2.081048 BFGS: 96 18:06:57 -137.629347 2.059934 BFGS: 97 18:06:57 -137.738994 2.189425 BFGS: 98 18:06:57 -137.851545 2.303905 BFGS: 99 18:06:57 -137.963303 2.396184 BFGS: 100 18:06:57 -138.072576 2.461047 BFGS: 101 18:06:57 -138.180013 2.501494 BFGS: 102 18:06:57 -138.290267 2.522009 BFGS: 103 18:06:57 -138.403990 2.519160 BFGS: 104 18:06:57 -138.519952 2.485790 BFGS: 105 18:06:57 -138.632926 2.427231 BFGS: 106 18:06:57 -138.746538 2.336290 BFGS: 107 18:06:57 -138.870657 2.207969 BFGS: 108 18:06:57 -138.982333 2.133136 BFGS: 109 18:06:57 -139.079661 1.901512 BFGS: 110 18:06:57 -139.182811 1.849715 BFGS: 111 18:06:57 -139.278302 1.791140 BFGS: 112 18:06:57 -139.373663 1.757518 BFGS: 113 18:06:57 -139.483202 1.737042 BFGS: 114 18:06:57 -139.625130 1.680590 BFGS: 115 18:06:58 -139.797712 1.532423 BFGS: 116 18:06:58 -139.973205 1.275023 BFGS: 117 18:06:58 -140.217854 1.011256 BFGS: 118 18:06:59 -140.473606 1.129399 BFGS: 119 18:06:59 -140.686022 1.033501 BFGS: 120 18:06:59 -140.810472 0.788916 BFGS: 121 18:07:00 -140.898082 0.741286 BFGS: 122 18:07:00 -140.968154 0.769190 BFGS: 123 18:07:01 -141.034434 0.764841 BFGS: 124 18:07:02 -141.105902 0.813333 BFGS: 125 18:07:02 -141.206115 0.854894 BFGS: 126 18:07:02 -141.366203 1.067400 BFGS: 127 18:07:03 -141.599956 1.348428 BFGS: 128 18:07:03 -141.903624 1.677696 BFGS: 129 18:07:04 -142.274907 1.980967 BFGS: 130 18:07:04 -142.707835 2.262270 BFGS: 131 18:07:05 -143.215203 2.525757 BFGS: 132 18:07:05 -143.793989 2.764386 BFGS: 133 18:07:05 -144.435902 2.949266 BFGS: 134 18:07:05 -145.132591 3.097324 BFGS: 135 18:07:05 -145.897897 3.219586 BFGS: 136 18:07:05 -146.755393 3.300998 BFGS: 137 18:07:05 -147.709140 3.510844 BFGS: 138 18:07:05 -148.736926 3.778116 BFGS: 139 18:07:05 -149.687727 3.968778 BFGS: 140 18:07:05 -150.559043 4.137094 BFGS: 141 18:07:06 -151.368992 4.299212 BFGS: 142 18:07:06 -152.132088 4.442180 BFGS: 143 18:07:06 -152.874588 4.572389 BFGS: 144 18:07:06 -153.897846 4.704291 BFGS: 145 18:07:07 -154.486322 4.765542 BFGS: 146 18:07:07 -155.060458 4.792799 BFGS: 147 18:07:07 -155.640331 4.812746 BFGS: 148 18:07:08 -156.223053 4.834935 BFGS: 149 18:07:08 -156.765732 4.761690 BFGS: 150 18:07:09 -157.299846 4.698093 BFGS: 151 18:07:09 -157.807717 4.671972 BFGS: 152 18:07:09 -158.301125 4.636032 BFGS: 153 18:07:10 -158.801555 4.583985 BFGS: 154 18:07:10 -159.345497 4.584446 BFGS: 155 18:07:10 -159.895817 4.720203 BFGS: 156 18:07:10 -160.372555 4.718394 BFGS: 157 18:07:11 -160.990040 4.773763 BFGS: 158 18:07:11 -161.587427 4.705937 BFGS: 159 18:07:12 -162.159753 4.543952 BFGS: 160 18:07:12 -162.734782 4.342184 BFGS: 161 18:07:12 -163.299928 4.138708 BFGS: 162 18:07:12 -163.873138 3.962823 BFGS: 163 18:07:13 -164.512242 3.764038 BFGS: 164 18:07:13 -165.191402 3.437983 BFGS: 165 18:07:13 -165.881935 3.365275 BFGS: 166 18:07:13 -166.534094 3.416987 BFGS: 167 18:07:13 -167.117693 3.923080 BFGS: 168 18:07:13 -167.690908 4.422827 BFGS: 169 18:07:13 -168.134260 4.716435 BFGS: 170 18:07:13 -168.466500 4.814119 BFGS: 171 18:07:13 -168.734997 4.811220 BFGS: 172 18:07:13 -168.966204 4.714024 BFGS: 173 18:07:13 -169.169652 4.565770 BFGS: 174 18:07:13 -169.363493 4.388554 BFGS: 175 18:07:13 -169.555320 4.184754 BFGS: 176 18:07:14 -169.734686 3.965917 BFGS: 177 18:07:14 -169.915679 3.714546 BFGS: 178 18:07:14 -170.093561 3.448734 BFGS: 179 18:07:14 -170.272703 3.193857 BFGS: 180 18:07:15 -170.448601 3.010434 BFGS: 181 18:07:15 -170.614452 2.791132 BFGS: 182 18:07:15 -170.754260 2.367942 BFGS: 183 18:07:16 -170.838814 2.111561 BFGS: 184 18:07:16 -170.925973 1.866133 BFGS: 185 18:07:16 -171.027362 1.752490 BFGS: 186 18:07:16 -171.110949 1.741790 BFGS: 187 18:07:17 -171.196867 1.739881 BFGS: 188 18:07:17 -171.280408 1.815488 BFGS: 189 18:07:17 -171.374633 1.901339 BFGS: 190 18:07:17 -171.478498 1.970395 BFGS: 191 18:07:17 -171.586358 2.019529 BFGS: 192 18:07:18 -171.705229 2.036241 BFGS: 193 18:07:18 -171.849154 1.974922 BFGS: 194 18:07:18 -171.986523 1.767659 BFGS: 195 18:07:18 -172.129303 1.493763 BFGS: 196 18:07:18 -172.255177 1.535557 BFGS: 197 18:07:18 -172.380946 1.369323 BFGS: 198 18:07:18 -172.526459 4.093842 BFGS: 199 18:07:18 -172.616516 1.200935 BFGS: 200 18:07:18 -172.725335 6.580684 BFGS: 201 18:07:18 -172.852050 1.249809 BFGS: 202 18:07:18 -172.924828 1.456797 BFGS: 203 18:07:18 -173.007876 1.427492 BFGS: 204 18:07:18 -173.129624 1.391339 BFGS: 205 18:07:18 -173.230963 2.245924 BFGS: 206 18:07:18 -173.326931 2.384863 BFGS: 207 18:07:18 -173.414693 1.124300 BFGS: 208 18:07:18 -173.469390 3.021571 BFGS: 209 18:07:18 -173.430908 8.453189 BFGS: 210 18:07:18 -173.474296 3.743280 BFGS: 211 18:07:18 -173.491812 1.339391 BFGS: 212 18:07:18 -173.493705 2.323663 BFGS: 213 18:07:18 -173.497415 0.185557 BFGS: 214 18:07:18 -173.499032 0.153892 BFGS: 215 18:07:18 -173.501911 0.099001 BFGS: 216 18:07:18 -173.502338 0.086052 BFGS: 217 18:07:18 -173.503191 0.108519 BFGS: 218 18:07:18 -173.503547 0.139081 BFGS: 219 18:07:18 -173.504017 0.104986 BFGS: 220 18:07:18 -173.504210 0.031250 BFGS: 221 18:07:18 -173.504316 0.043542 BFGS: 222 18:07:18 -173.504341 0.044298 BFGS: 223 18:07:18 -173.504352 0.026023 BFGS: 224 18:07:18 -173.504357 0.013114 BFGS: 225 18:07:18 -173.504368 0.014879 BFGS: 226 18:07:18 -173.504377 0.025878 BFGS: 227 18:07:19 -173.504384 0.017468 BFGS: 228 18:07:19 -173.504386 0.004477 BFGS: 229 18:07:19 -173.504387 0.007028 BFGS: 230 18:07:19 -173.504388 0.011373 BFGS: 231 18:07:20 -173.504389 0.012834 BFGS: 232 18:07:20 -173.504390 0.009214 BFGS: 233 18:07:20 -173.504390 0.002998 BFGS: 234 18:07:21 -173.504390 0.001051 BFGS: 235 18:07:21 -173.504391 0.000879 BFGS: 236 18:07:21 -173.504391 0.000934 BFGS: 237 18:07:22 -173.504391 0.001022 BFGS: 238 18:07:22 -173.504391 0.001066 BFGS: 239 18:07:22 -173.504391 0.001125 BFGS: 240 18:07:23 -173.504391 0.001141 BFGS: 241 18:07:23 -173.504391 0.001670 BFGS: 242 18:07:24 -173.504391 0.002483 BFGS: 243 18:07:25 -173.504391 0.004615 BFGS: 244 18:07:25 -173.504391 0.006973 BFGS: 245 18:07:26 -173.504391 0.009018 BFGS: 246 18:07:27 -173.504391 0.008022 BFGS: 247 18:07:27 -173.504391 0.003799 BFGS: 248 18:07:28 -173.504391 0.000748 BFGS: 249 18:07:28 -173.504391 0.000046 BFGS: 250 18:07:29 -173.504391 0.000007 BFGS: 251 18:07:29 -173.504391 0.000002 BFGS: 252 18:07:30 -173.504391 0.000001 BFGS: 253 18:07:30 -173.504391 0.000000 BFGS: 254 18:07:30 -173.504391 0.000000 BFGS: 255 18:07:31 -173.504391 0.000000 Minimization converged after 255 steps. Maximum force component: 4.864461753545379e-09 eV/Angstrom Maximum stress component: 3.481289517403445e-11 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] [0.793761 0.25 0.92263916] [0.706239 0.75 0.42263916] [0.206239 0.75 0.07736084] [0.293761 0.25 0.57736084] [0.7913865 0.25 0.92380053] [0.7086135 0.75 0.42380053] [0.2086135 0.75 0.07619947] [0.2913865 0.25 0.57619947]] cellpar = Cell([[5.123353691952684, 1.4012148186456073e-35, 0.0], [2.264705676915677e-35, 2.9193022568882934, 0.0], [0.0, 0.0, 6.303924613992643]]) forces = [[-1.50898203e-10 -4.12699982e-46 1.03351810e-09] [ 1.50898203e-10 -2.30292342e-30 1.03351810e-09] [ 1.50898203e-10 -4.60584684e-30 -1.03351810e-09] [-1.50898203e-10 6.90877026e-30 -1.03351810e-09] [ 1.15080916e-09 -4.60584684e-30 -1.05501212e-10] [-1.15080916e-09 2.30292342e-30 -1.05501212e-10] [-1.15080916e-09 -9.21169368e-30 1.05501212e-10] [ 1.15080916e-09 -2.30292342e-30 1.05501212e-10] [ 5.18927096e-10 -2.30292342e-30 -7.47494858e-10] [-5.18927096e-10 2.30292342e-30 -7.47494858e-10] [-5.18927096e-10 2.30292342e-30 7.47494858e-10] [ 5.18927096e-10 -2.30292342e-30 7.47494858e-10] [ 1.90214908e-09 6.90877026e-30 4.76883143e-09] [-1.90214908e-09 -5.20229452e-45 4.76883143e-09] [-1.90214908e-09 -2.30292342e-30 -4.76883143e-09] [ 1.90214908e-09 4.60584684e-30 -4.76883143e-09] [-3.38176540e-09 -9.24898039e-45 -4.86446175e-09] [ 3.38176540e-09 9.24898039e-45 -4.86446175e-09] [ 3.38176540e-09 9.24898039e-45 4.86446175e-09] [-3.38176540e-09 -9.24898039e-45 4.86446175e-09]] stress = [-6.43725772e-12 -3.48128952e-11 -2.62252499e-11 0.00000000e+00 0.00000000e+00 1.05486535e-31] energy per atom = -8.675219548348958 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0