element(s): ['O', 'Ti'] AFLOW prototype label: A2B_oP12_62_2c_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['5.2438', '0.62021816', '1.2421526', '0.00053906813', '0.3526683', '0.13234057', '0.90834089', '0.24045495', '0.59283068'] Parameter values for parameter set 1: ['6.5854', '0.60590093', '0.9713457', '0.64837369', '0.65346583', '0.55137193', '0.11216446', '0.43393207', '0.84022001'] model name: MEAM_LAMMPS_ZhangTrinkle_2016_TiO__MO_612732924171_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Ti'] representative atom coordinates = [[5.3906813e-04 2.5000000e-01 3.5266830e-01] [1.3234057e-01 2.5000000e-01 9.0834089e-01] [2.4045495e-01 2.5000000e-01 5.9283068e-01]] spacegroup = 62 cell = [[5.2438, 0, 0], [0, 3.2523, 0], [0, 0, 6.5136]] ========================================= Step Time Energy fmax BFGS: 0 17:01:24 -40.467139 5.959730 BFGS: 1 17:01:24 -41.477001 5.791435 BFGS: 2 17:01:24 -42.464308 5.582560 BFGS: 3 17:01:24 -43.428195 5.497682 BFGS: 4 17:01:24 -44.333662 5.421674 BFGS: 5 17:01:24 -45.183455 5.471708 BFGS: 6 17:01:24 -45.979849 5.560277 BFGS: 7 17:01:24 -46.722644 5.608481 BFGS: 8 17:01:24 -47.419314 5.622064 BFGS: 9 17:01:24 -48.077083 5.599564 BFGS: 10 17:01:24 -48.698536 5.538999 BFGS: 11 17:01:24 -49.282753 5.428497 BFGS: 12 17:01:24 -49.831676 5.301672 BFGS: 13 17:01:24 -50.348680 5.193302 BFGS: 14 17:01:24 -50.835368 5.094327 BFGS: 15 17:01:24 -51.293812 4.993800 BFGS: 16 17:01:24 -51.726736 4.894371 BFGS: 17 17:01:24 -52.138621 4.805349 BFGS: 18 17:01:24 -52.533315 4.693938 BFGS: 19 17:01:24 -52.912338 4.575117 BFGS: 20 17:01:24 -53.276970 4.457194 BFGS: 21 17:01:24 -53.627737 4.327096 BFGS: 22 17:01:24 -53.962876 4.179538 BFGS: 23 17:01:24 -54.281777 4.022454 BFGS: 24 17:01:24 -54.584497 3.852947 BFGS: 25 17:01:25 -54.870930 3.673387 BFGS: 26 17:01:25 -55.139000 3.443148 BFGS: 27 17:01:25 -55.387078 3.196734 BFGS: 28 17:01:25 -55.614427 2.922863 BFGS: 29 17:01:25 -55.818862 2.644124 BFGS: 30 17:01:25 -56.004970 2.474775 BFGS: 31 17:01:25 -56.174866 2.300367 BFGS: 32 17:01:25 -56.329286 2.121561 BFGS: 33 17:01:25 -56.468837 1.937994 BFGS: 34 17:01:25 -56.594259 1.762810 BFGS: 35 17:01:26 -56.706289 1.586159 BFGS: 36 17:01:26 -56.805679 1.406503 BFGS: 37 17:01:26 -56.893412 1.230824 BFGS: 38 17:01:27 -56.975571 1.081363 BFGS: 39 17:01:27 -57.058175 0.899079 BFGS: 40 17:01:27 -57.141898 0.690443 BFGS: 41 17:01:27 -57.226176 0.731406 BFGS: 42 17:01:27 -57.311593 0.859641 BFGS: 43 17:01:27 -57.398456 0.988608 BFGS: 44 17:01:27 -57.486722 1.117449 BFGS: 45 17:01:27 -57.578685 1.246013 BFGS: 46 17:01:27 -57.682836 1.375273 BFGS: 47 17:01:27 -57.801803 1.489273 BFGS: 48 17:01:27 -57.933969 1.556045 BFGS: 49 17:01:27 -58.087026 1.534289 BFGS: 50 17:01:27 -58.256628 1.494494 BFGS: 51 17:01:27 -58.435598 1.599047 BFGS: 52 17:01:27 -58.619362 1.679397 BFGS: 53 17:01:27 -58.804160 1.768346 BFGS: 54 17:01:27 -58.988061 1.827524 BFGS: 55 17:01:27 -59.172789 1.879672 BFGS: 56 17:01:27 -59.358424 1.934713 BFGS: 57 17:01:27 -59.542997 2.028754 BFGS: 58 17:01:27 -59.724314 2.043424 BFGS: 59 17:01:27 -59.899457 2.142360 BFGS: 60 17:01:27 -60.067077 2.283488 BFGS: 61 17:01:27 -60.226327 2.395889 BFGS: 62 17:01:27 -60.375600 2.475443 BFGS: 63 17:01:27 -60.521629 2.545400 BFGS: 64 17:01:27 -60.664372 2.607753 BFGS: 65 17:01:27 -60.803924 2.666932 BFGS: 66 17:01:27 -60.943253 2.709195 BFGS: 67 17:01:27 -61.080434 2.679358 BFGS: 68 17:01:27 -61.219016 2.711996 BFGS: 69 17:01:27 -61.380778 2.729536 BFGS: 70 17:01:27 -61.614280 2.705232 BFGS: 71 17:01:27 -61.882295 2.662600 BFGS: 72 17:01:27 -62.198534 2.583013 BFGS: 73 17:01:27 -62.559356 2.575354 BFGS: 74 17:01:27 -62.982148 2.714342 BFGS: 75 17:01:27 -63.443434 2.765355 BFGS: 76 17:01:27 -63.912770 2.788388 BFGS: 77 17:01:27 -64.381613 2.695083 BFGS: 78 17:01:27 -64.835697 2.516312 BFGS: 79 17:01:27 -65.234271 2.186304 BFGS: 80 17:01:27 -65.575573 1.854941 BFGS: 81 17:01:27 -65.866912 1.863286 BFGS: 82 17:01:27 -66.127937 1.920244 BFGS: 83 17:01:27 -66.371285 2.019056 BFGS: 84 17:01:27 -66.607713 2.131962 BFGS: 85 17:01:27 -66.841223 2.266746 BFGS: 86 17:01:27 -67.080355 2.410398 BFGS: 87 17:01:27 -67.331209 2.662416 BFGS: 88 17:01:27 -67.636071 3.004523 BFGS: 89 17:01:27 -67.992388 3.315194 BFGS: 90 17:01:27 -68.387682 3.460633 BFGS: 91 17:01:27 -68.793453 3.751492 BFGS: 92 17:01:27 -69.237626 4.233237 BFGS: 93 17:01:27 -69.768254 4.625414 BFGS: 94 17:01:27 -70.373906 4.844039 BFGS: 95 17:01:27 -71.018460 5.010164 BFGS: 96 17:01:27 -71.688909 5.304390 BFGS: 97 17:01:27 -72.370187 5.461110 BFGS: 98 17:01:27 -73.073111 6.203518 BFGS: 99 17:01:27 -73.797664 6.802650 BFGS: 100 17:01:27 -74.524030 7.404837 BFGS: 101 17:01:27 -75.238656 7.905196 BFGS: 102 17:01:27 -75.936593 8.244027 BFGS: 103 17:01:27 -76.602279 8.560481 BFGS: 104 17:01:27 -77.226528 8.658642 BFGS: 105 17:01:27 -77.809997 8.492891 BFGS: 106 17:01:27 -78.379549 8.521883 BFGS: 107 17:01:27 -78.942426 8.627681 BFGS: 108 17:01:27 -79.531475 8.939692 BFGS: 109 17:01:27 -80.186917 9.207659 BFGS: 110 17:01:28 -80.904502 9.315707 BFGS: 111 17:01:28 -81.645314 9.215501 BFGS: 112 17:01:28 -82.409925 9.035983 BFGS: 113 17:01:28 -83.259499 8.724243 BFGS: 114 17:01:28 -84.089355 8.733036 BFGS: 115 17:01:28 -84.919339 9.386481 BFGS: 116 17:01:28 -85.769634 10.108154 BFGS: 117 17:01:28 -86.673185 10.761652 BFGS: 118 17:01:28 -87.588444 10.956344 BFGS: 119 17:01:28 -88.564635 11.242238 BFGS: 120 17:01:28 -89.552792 11.156648 BFGS: 121 17:01:28 -90.518670 10.960079 BFGS: 122 17:01:28 -91.450418 10.683160 BFGS: 123 17:01:28 -92.363483 10.490102 BFGS: 124 17:01:28 -93.257047 10.018213 BFGS: 125 17:01:28 -94.118923 9.303098 BFGS: 126 17:01:28 -94.942159 8.310694 BFGS: 127 17:01:28 -95.727963 7.211149 BFGS: 128 17:01:28 -96.485261 6.365325 BFGS: 129 17:01:28 -97.210062 5.430777 BFGS: 130 17:01:28 -97.889498 4.253554 BFGS: 131 17:01:28 -98.501246 2.843189 BFGS: 132 17:01:28 -99.030730 1.965157 BFGS: 133 17:01:28 -99.461261 1.828495 BFGS: 134 17:01:28 -99.782241 2.141154 BFGS: 135 17:01:28 -100.014616 3.779811 BFGS: 136 17:01:28 -100.280865 4.993772 BFGS: 137 17:01:28 -100.682582 6.910297 BFGS: 138 17:01:28 -101.097883 8.298388 BFGS: 139 17:01:28 -101.513170 9.126013 BFGS: 140 17:01:28 -101.911451 9.794379 BFGS: 141 17:01:28 -102.273235 10.035692 BFGS: 142 17:01:28 -102.720127 10.071123 BFGS: 143 17:01:28 -103.209238 9.960158 BFGS: 144 17:01:28 -103.705814 10.054234 BFGS: 145 17:01:28 -104.173439 9.908244 BFGS: 146 17:01:28 -104.615443 9.470021 BFGS: 147 17:01:28 -105.049246 9.857116 BFGS: 148 17:01:28 -105.474171 10.840843 BFGS: 149 17:01:28 -105.948661 11.820173 BFGS: 150 17:01:28 -106.463982 12.621232 BFGS: 151 17:01:28 -107.017038 13.348879 BFGS: 152 17:01:28 -107.618171 14.906055 BFGS: 153 17:01:29 -108.293818 16.009981 BFGS: 154 17:01:29 -109.056974 17.870442 BFGS: 155 17:01:29 -109.938119 18.566942 BFGS: 156 17:01:29 -110.909222 18.736285 BFGS: 157 17:01:29 -111.975608 18.704742 BFGS: 158 17:01:29 -113.052321 18.277844 BFGS: 159 17:01:29 -114.158744 18.071645 BFGS: 160 17:01:29 -115.262044 17.940270 BFGS: 161 17:01:29 -116.394967 16.841725 BFGS: 162 17:01:29 -117.513764 15.112571 BFGS: 163 17:01:30 -118.594150 12.977605 BFGS: 164 17:01:30 -119.615499 11.875853 BFGS: 165 17:01:30 -120.541892 10.933084 BFGS: 166 17:01:30 -121.440021 9.452199 BFGS: 167 17:01:31 -122.276053 8.861628 BFGS: 168 17:01:31 -123.087491 8.314930 BFGS: 169 17:01:31 -123.864197 8.088704 BFGS: 170 17:01:31 -124.762678 9.825779 BFGS: 171 17:01:31 -125.769181 11.115393 BFGS: 172 17:01:32 -126.782692 11.542845 BFGS: 173 17:01:32 -127.700721 10.499587 BFGS: 174 17:01:32 -128.454506 9.972282 BFGS: 175 17:01:32 -129.120821 10.147000 BFGS: 176 17:01:33 -129.704421 9.273538 BFGS: 177 17:01:33 -130.228470 9.140428 BFGS: 178 17:01:33 -130.683476 7.249336 BFGS: 179 17:01:33 -131.079113 5.708602 BFGS: 180 17:01:33 -131.341967 4.937502 BFGS: 181 17:01:33 -131.576907 5.300922 BFGS: 182 17:01:33 -131.786338 5.027141 BFGS: 183 17:01:33 -132.053194 4.224533 BFGS: 184 17:01:33 -132.411609 3.149597 BFGS: 185 17:01:33 -132.641802 2.227570 BFGS: 186 17:01:33 -132.786403 3.100387 BFGS: 187 17:01:33 -132.942571 3.402641 BFGS: 188 17:01:33 -133.107496 3.660034 BFGS: 189 17:01:33 -133.282014 4.231045 BFGS: 190 17:01:33 -133.517221 4.380456 BFGS: 191 17:01:33 -133.832803 3.837242 BFGS: 192 17:01:33 -134.202543 3.330508 BFGS: 193 17:01:33 -134.632924 4.086541 BFGS: 194 17:01:33 -135.155903 5.042779 BFGS: 195 17:01:33 -135.755845 5.499038 BFGS: 196 17:01:33 -136.372777 5.478776 BFGS: 197 17:01:33 -136.972172 5.427834 BFGS: 198 17:01:33 -137.542422 6.055160 BFGS: 199 17:01:34 -138.045643 5.629389 BFGS: 200 17:01:34 -138.471554 5.090310 BFGS: 201 17:01:34 -138.822478 4.952836 BFGS: 202 17:01:34 -139.085629 4.643145 BFGS: 203 17:01:34 -139.260729 4.278092 BFGS: 204 17:01:34 -139.391517 3.926238 BFGS: 205 17:01:34 -139.499276 3.527208 BFGS: 206 17:01:34 -139.599602 2.950097 BFGS: 207 17:01:34 -139.689406 2.403148 BFGS: 208 17:01:34 -139.769745 1.871145 BFGS: 209 17:01:34 -139.841654 1.469125 BFGS: 210 17:01:34 -139.914758 1.497604 BFGS: 211 17:01:34 -140.000467 1.520005 BFGS: 212 17:01:34 -140.118580 1.538318 BFGS: 213 17:01:34 -140.251040 1.527814 BFGS: 214 17:01:34 -140.438861 1.543857 BFGS: 215 17:01:34 -140.535484 2.858584 BFGS: 216 17:01:34 -140.641924 2.967304 BFGS: 217 17:01:34 -140.935655 3.818536 BFGS: 218 17:01:34 -141.224246 4.372491 BFGS: 219 17:01:34 -141.495821 4.630285 BFGS: 220 17:01:34 -141.755482 4.357600 BFGS: 221 17:01:34 -141.987752 3.077298 BFGS: 222 17:01:35 -142.178003 2.462234 BFGS: 223 17:01:35 -142.349329 2.732579 BFGS: 224 17:01:35 -142.503029 2.483123 BFGS: 225 17:01:35 -142.639150 2.089682 BFGS: 226 17:01:35 -142.770075 1.772578 BFGS: 227 17:01:35 -142.900938 1.632171 BFGS: 228 17:01:36 -143.051774 1.579192 BFGS: 229 17:01:36 -143.213497 1.402455 BFGS: 230 17:01:37 -143.361508 1.211594 BFGS: 231 17:01:37 -143.503947 1.121227 BFGS: 232 17:01:37 -143.663140 1.898860 BFGS: 233 17:01:38 -143.861190 3.062059 BFGS: 234 17:01:38 -144.142758 3.484702 BFGS: 235 17:01:38 -144.451016 4.168837 BFGS: 236 17:01:39 -144.787237 4.949338 BFGS: 237 17:01:39 -145.167519 5.358218 BFGS: 238 17:01:40 -145.590847 5.377680 BFGS: 239 17:01:40 -146.050283 5.680540 BFGS: 240 17:01:40 -146.545070 6.056915 BFGS: 241 17:01:40 -147.111633 6.202909 BFGS: 242 17:01:40 -147.708056 5.907795 BFGS: 243 17:01:40 -148.322557 5.619726 BFGS: 244 17:01:40 -148.946581 5.494093 BFGS: 245 17:01:40 -149.599264 5.341038 BFGS: 246 17:01:41 -150.316226 5.122559 BFGS: 247 17:01:41 -151.117114 6.096874 BFGS: 248 17:01:41 -151.951316 6.969409 BFGS: 249 17:01:41 -152.768678 7.765762 BFGS: 250 17:01:41 -153.604874 8.014698 BFGS: 251 17:01:41 -154.668082 8.216391 BFGS: 252 17:01:42 -155.876074 7.878642 BFGS: 253 17:01:42 -156.847258 8.048567 BFGS: 254 17:01:42 -157.354075 7.748342 BFGS: 255 17:01:42 -157.743274 5.638717 BFGS: 256 17:01:42 -158.133948 5.651282 BFGS: 257 17:01:42 -158.493075 5.063147 BFGS: 258 17:01:42 -158.796266 3.600914 BFGS: 259 17:01:42 -159.021108 3.506426 BFGS: 260 17:01:42 -159.194727 3.081108 BFGS: 261 17:01:42 -159.322612 2.363436 BFGS: 262 17:01:42 -159.432565 1.447658 BFGS: 263 17:01:42 -159.533430 1.035050 BFGS: 264 17:01:42 -159.598065 0.799326 BFGS: 265 17:01:42 -159.648262 1.168213 BFGS: 266 17:01:42 -159.689817 1.483046 BFGS: 267 17:01:42 -159.782695 2.081493 BFGS: 268 17:01:43 -159.868902 2.735272 BFGS: 269 17:01:43 -159.927208 6.956773 BFGS: 270 17:01:43 -160.038166 3.712594 BFGS: 271 17:01:43 -160.118594 3.523851 BFGS: 272 17:01:43 -160.134930 3.782939 BFGS: 273 17:01:43 -160.166697 5.110826 BFGS: 274 17:01:43 -160.188526 5.579914 BFGS: 275 17:01:43 -160.296232 6.652980 BFGS: 276 17:01:43 -160.411817 6.880108 BFGS: 277 17:01:43 -160.536898 6.802949 BFGS: 278 17:01:43 -160.666893 6.648734 BFGS: 279 17:01:43 -160.812328 4.754030 BFGS: 280 17:01:43 -160.757532 14.687435 BFGS: 281 17:01:43 -160.904034 2.168059 BFGS: 282 17:01:43 -160.923351 2.079678 BFGS: 283 17:01:43 -160.931673 0.654901 BFGS: 284 17:01:43 -160.937096 1.517916 BFGS: 285 17:01:43 -160.938768 0.907315 BFGS: 286 17:01:43 -160.940214 1.039471 BFGS: 287 17:01:43 -160.940403 0.984435 BFGS: 288 17:01:43 -160.940480 1.072998 BFGS: 289 17:01:43 -160.940553 1.076994 BFGS: 290 17:01:44 -160.940684 1.129522 BFGS: 291 17:01:44 -160.941107 1.214027 BFGS: 292 17:01:44 -160.942118 1.348258 BFGS: 293 17:01:44 -160.945013 1.586101 BFGS: 294 17:01:44 -160.952446 1.981846 BFGS: 295 17:01:44 -160.971997 2.653743 BFGS: 296 17:01:44 -161.020331 2.755247 BFGS: 297 17:01:45 -161.014883 7.342047 BFGS: 298 17:01:46 -160.939945 357.318326 BFGS: 299 17:01:46 -160.318275 164.713469 BFGS: 300 17:01:47 -160.486835 132.949644 BFGS: 301 17:01:48 -160.641281 91.082262 BFGS: 302 17:01:48 -160.755000 8.691060 BFGS: 303 17:01:48 -160.758801 1.553312 BFGS: 304 17:01:49 -160.759378 2.842531 BFGS: 305 17:01:49 -160.759901 2.923347 BFGS: 306 17:01:50 -160.760267 2.269767 BFGS: 307 17:01:50 -160.760551 1.475520 BFGS: 308 17:01:51 -160.761005 0.921082 BFGS: 309 17:01:51 -160.762037 3.231098 BFGS: 310 17:01:52 -160.764650 10.295160 BFGS: 311 17:01:52 -160.658554 6368.880956 BFGS: 312 17:01:53 -160.251056 456.069619 BFGS: 313 17:01:54 -160.305659 35.116658 BFGS: 314 17:01:54 -160.495789 39.765347 BFGS: 315 17:01:55 -160.557696 45.655194 BFGS: 316 17:01:56 -160.560860 45.382963 BFGS: 317 17:01:56 -160.562705 44.989927 BFGS: 318 17:01:57 -160.563266 44.766311 BFGS: 319 17:01:57 -160.573687 42.295690 BFGS: 320 17:01:58 -160.631954 26.513435 BFGS: 321 17:01:59 -160.681549 10.557008 BFGS: 322 17:01:59 -160.717404 1.086173 BFGS: 323 17:01:59 -160.726008 2.036870 BFGS: 324 17:02:00 -160.727490 1.536048 BFGS: 325 17:02:00 -160.729320 0.830128 BFGS: 326 17:02:00 -160.733622 2.308969 BFGS: 327 17:02:01 -160.744087 6.324836 BFGS: 328 17:02:01 -160.690253 22.603075 BFGS: 329 17:02:01 -160.736932 2.778652 BFGS: 330 17:02:01 -160.693974 6.478953 BFGS: 331 17:02:01 -160.677977 150.118509 BFGS: 332 17:02:01 -160.734484 9.337007 BFGS: 333 17:02:01 -160.737244 5.017842 BFGS: 334 17:02:01 -160.741201 5.741292 BFGS: 335 17:02:01 -160.756612 84.119627 BFGS: 336 17:02:02 -160.647746 10.152777 BFGS: 337 17:02:02 -160.671244 61.346794 BFGS: 338 17:02:02 -160.704955 11.960745 BFGS: 339 17:02:02 -160.723214 12.031018 BFGS: 340 17:02:02 -160.734049 12.080768 BFGS: 341 17:02:02 -160.581360 54.838488 BFGS: 342 17:02:02 -160.889511 29.082033 BFGS: 343 17:02:02 -159.823802 88.565617 BFGS: 344 17:02:02 -161.135047 27.315301 BFGS: 345 17:02:02 -160.864979 11.833904 BFGS: 346 17:02:02 -160.040081 9.226031 BFGS: 347 17:02:03 -160.382594 14.330166 BFGS: 348 17:02:03 -159.933684 71.576869 BFGS: 349 17:02:03 -160.568760 17.307772 BFGS: 350 17:02:03 -160.644973 3.689273 BFGS: 351 17:02:03 -160.608213 79.599085 BFGS: 352 17:02:03 -160.698627 24.157844 BFGS: 353 17:02:03 -160.713889 2.848951 BFGS: 354 17:02:03 -160.738626 2.344777 BFGS: 355 17:02:03 -160.759136 6.601250 BFGS: 356 17:02:03 -160.754556 24.852924 BFGS: 357 17:02:04 -160.760593 1.604861 BFGS: 358 17:02:04 -160.760988 2.117202 BFGS: 359 17:02:04 -160.761212 1.009475 BFGS: 360 17:02:04 -160.761272 1.165599 BFGS: 361 17:02:04 -160.761365 1.782173 BFGS: 362 17:02:04 -160.761671 3.274795 BFGS: 363 17:02:04 -160.762351 5.695964 BFGS: 364 17:02:04 -160.764029 11.169138 BFGS: 365 17:02:05 -160.756978 468.619297 BFGS: 366 17:02:05 -160.767203 20.250479 BFGS: 367 17:02:05 -160.768129 8.952207 BFGS: 368 17:02:05 -160.769391 14.167588 BFGS: 369 17:02:06 -160.769669 16.684918 BFGS: 370 17:02:06 -160.770787 25.930526 BFGS: 371 17:02:06 -160.758565 254.069063 BFGS: 372 17:02:06 -160.692178 26.076465 BFGS: 373 17:02:07 -160.764735 41.942802 BFGS: 374 17:02:07 -160.736889 12.574159 BFGS: 375 17:02:07 -160.757199 29.843380 BFGS: 376 17:02:07 -160.759993 66.844517 BFGS: 377 17:02:08 -160.762458 66.922702 BFGS: 378 17:02:08 -160.596158 46.863126 BFGS: 379 17:02:08 -159.770421 84.451895 BFGS: 380 17:02:08 -160.317268 64.852770 BFGS: 381 17:02:08 -160.632968 105.640063 BFGS: 382 17:02:09 -160.724445 325.961885 BFGS: 383 17:02:09 -160.388656 42.258467 BFGS: 384 17:02:09 -160.674532 95.461837 BFGS: 385 17:02:09 -160.726442 79.749052 BFGS: 386 17:02:10 -160.732587 79.573910 BFGS: 387 17:02:10 -160.745242 76.613294 BFGS: 388 17:02:10 -160.093450 54.569824 BFGS: 389 17:02:10 -160.496663 309.379083 BFGS: 390 17:02:11 -160.649180 7.431706 BFGS: 391 17:02:11 -160.731462 17.599297 BFGS: 392 17:02:11 -160.740533 15.819741 BFGS: 393 17:02:11 -160.743918 15.293921 BFGS: 394 17:02:12 -160.748097 34.404083 BFGS: 395 17:02:12 -160.753090 16.130126 BFGS: 396 17:02:12 -160.758033 12.227190 BFGS: 397 17:02:12 -160.606194 86.157044 BFGS: 398 17:02:12 -160.618041 14.494899 BFGS: 399 17:02:13 -160.652955 17.388994 BFGS: 400 17:02:13 -160.665679 21.966291 BFGS: 401 17:02:13 -160.672910 27.584710 BFGS: 402 17:02:13 -160.697327 176.068260 BFGS: 403 17:02:14 -160.225973 8.646782 BFGS: 404 17:02:14 -160.662322 24.364454 BFGS: 405 17:02:14 -160.639739 15.127078 BFGS: 406 17:02:14 -160.696315 129.517284 BFGS: 407 17:02:15 -160.688074 30.449658 BFGS: 408 17:02:15 -160.695709 41.124665 BFGS: 409 17:02:15 -160.729905 92.407388 BFGS: 410 17:02:15 -160.696369 70.024958 BFGS: 411 17:02:15 -160.700335 83.247693 BFGS: 412 17:02:16 -160.655674 44.589280 BFGS: 413 17:02:16 -160.682853 84.958533 BFGS: 414 17:02:16 -160.717791 103.315564 BFGS: 415 17:02:16 -159.872530 39.225848 BFGS: 416 17:02:16 -160.492375 276.246822 BFGS: 417 17:02:17 -160.662872 32.646750 BFGS: 418 17:02:17 -160.690307 36.674926 BFGS: 419 17:02:17 -160.693111 37.887522 BFGS: 420 17:02:17 -160.483831 95.895925 BFGS: 421 17:02:17 -160.568231 34.332883 BFGS: 422 17:02:18 -160.678433 45.000604 BFGS: 423 17:02:18 -160.706717 52.655132 BFGS: 424 17:02:18 -160.739411 47.903896 BFGS: 425 17:02:18 -160.392366 58.056518 BFGS: 426 17:02:18 -160.498464 281.010764 BFGS: 427 17:02:18 -160.619321 23.484564 BFGS: 428 17:02:19 -160.671817 26.549131 BFGS: 429 17:02:19 -160.686862 31.004064 BFGS: 430 17:02:19 -160.698844 35.282246 BFGS: 431 17:02:19 -160.405687 35.822635 BFGS: 432 17:02:20 -160.070049 327.536819 BFGS: 433 17:02:20 -160.613933 30.982225 BFGS: 434 17:02:20 -160.696822 18.256730 BFGS: 435 17:02:20 -160.710343 21.973069 BFGS: 436 17:02:20 -160.711900 21.842336 BFGS: 437 17:02:21 -160.713051 21.581709 BFGS: 438 17:02:21 -160.713697 21.489719 BFGS: 439 17:02:21 -160.718379 20.893111 BFGS: 440 17:02:21 -160.727158 16.453376 BFGS: 441 17:02:22 -160.707863 65.193523 BFGS: 442 17:02:22 -160.738840 15.904428 BFGS: 443 17:02:23 -160.745500 14.423291 BFGS: 444 17:02:24 -160.746028 49.380049 BFGS: 445 17:02:24 -160.754592 10.197008 BFGS: 446 17:02:24 -160.756821 5.808237 BFGS: 447 17:02:24 -160.757651 12.246127 BFGS: 448 17:02:24 -160.758265 2.698413 BFGS: 449 17:02:24 -160.758432 4.130151 BFGS: 450 17:02:24 -160.759038 10.930543 BFGS: 451 17:02:24 -160.759643 11.552082 BFGS: 452 17:02:24 -160.764291 4.730219 BFGS: 453 17:02:24 -160.765144 6.817607 BFGS: 454 17:02:24 -160.765484 4.044217 BFGS: 455 17:02:24 -160.765551 6.903686 BFGS: 456 17:02:24 -160.765597 5.304652 BFGS: 457 17:02:24 -160.765684 3.968281 BFGS: 458 17:02:24 -160.765980 1.111392 BFGS: 459 17:02:24 -160.766701 5.435531 BFGS: 460 17:02:24 -160.768168 22.015208 BFGS: 461 17:02:24 -160.065291 3943.355441 BFGS: 462 17:02:24 -160.900693 66.784489 BFGS: 463 17:02:24 -160.911509 2.708967 BFGS: 464 17:02:25 -160.910586 35.401964 BFGS: 465 17:02:25 -160.912420 0.623859 BFGS: 466 17:02:25 -160.912583 1.513699 BFGS: 467 17:02:25 -160.912715 0.674788 BFGS: 468 17:02:26 -160.912719 0.743881 BFGS: 469 17:02:26 -160.912866 4.230965 BFGS: 470 17:02:26 -160.913165 7.768913 BFGS: 471 17:02:27 -160.913913 13.707929 BFGS: 472 17:02:27 -160.915778 26.541450 BFGS: 473 17:02:27 -160.919567 240.975159 BFGS: 474 17:02:27 -160.924195 73.315604 BFGS: 475 17:02:28 -160.933393 17.165501 BFGS: 476 17:02:28 -160.943398 13.421086 BFGS: 477 17:02:28 -160.946093 11.802550 BFGS: 478 17:02:28 -160.946116 11.843417 BFGS: 479 17:02:29 -160.946145 11.816430 BFGS: 480 17:02:29 -160.946495 10.669124 BFGS: 481 17:02:29 -160.946884 8.128613 BFGS: 482 17:02:29 -160.947373 3.399497 BFGS: 483 17:02:29 -160.947722 0.764927 BFGS: 484 17:02:29 -160.947825 0.487147 BFGS: 485 17:02:30 -160.947829 0.493117 BFGS: 486 17:02:30 -160.947834 0.552234 BFGS: 487 17:02:30 -160.947839 0.613905 BFGS: 488 17:02:30 -160.947859 0.843518 BFGS: 489 17:02:30 -160.947905 1.219065 BFGS: 490 17:02:30 -160.948031 1.910478 BFGS: 491 17:02:30 -160.948337 3.024776 BFGS: 492 17:02:30 -160.949060 4.679665 BFGS: 493 17:02:31 -160.950501 6.525644 BFGS: 494 17:02:31 -160.952669 6.997868 BFGS: 495 17:02:31 -160.954625 2.873078 BFGS: 496 17:02:31 -160.955187 0.468828 BFGS: 497 17:02:31 -160.955235 0.517614 BFGS: 498 17:02:32 -160.955237 0.558865 BFGS: 499 17:02:32 -160.955238 0.478668 BFGS: 500 17:02:32 -160.955239 0.472615 BFGS: 501 17:02:33 -160.955241 0.462008 BFGS: 502 17:02:33 -160.955245 0.478021 BFGS: 503 17:02:33 -160.955257 0.575459 BFGS: 504 17:02:33 -160.955288 0.825223 BFGS: 505 17:02:34 -160.955370 1.338066 BFGS: 506 17:02:34 -160.955582 2.247580 BFGS: 507 17:02:34 -160.956146 3.542894 BFGS: 508 17:02:35 -160.955746 242.938979 BFGS: 509 17:02:35 -161.201387 10417.186083 BFGS: 510 17:02:35 -161.188983 553.530597 BFGS: 511 17:02:36 -161.248473 1491.068407 BFGS: 512 17:02:36 -161.237614 520.452846 BFGS: 513 17:02:36 -161.246260 515.102362 BFGS: 514 17:02:36 -161.253306 473.945906 BFGS: 515 17:02:37 -161.093036 6124.105134 BFGS: 516 17:02:37 -161.255404 427.575341 BFGS: 517 17:02:38 -161.256389 402.602722 BFGS: 518 17:02:38 -161.260952 165.447657 BFGS: 519 17:02:38 -161.261823 93.117676 BFGS: 520 17:02:39 -161.262518 26.069898 BFGS: 521 17:02:39 -161.262716 17.833671 BFGS: 522 17:02:39 -161.263073 2.034219 BFGS: 523 17:02:40 -161.263173 3.828266 BFGS: 524 17:02:40 -161.263191 4.244096 BFGS: 525 17:02:40 -161.263192 3.821387 BFGS: 526 17:02:41 -161.263194 3.356664 BFGS: 527 17:02:41 -161.263200 2.510606 BFGS: 528 17:02:41 -161.263216 1.152978 BFGS: 529 17:02:42 -161.263257 1.388966 BFGS: 530 17:02:42 -161.263364 6.435200 BFGS: 531 17:02:43 -161.263642 20.363268 BFGS: 532 17:02:44 -161.262739 57.629053 BFGS: 533 17:02:45 -161.263687 736.836072 BFGS: 534 17:02:45 -161.256531 2180.613475 BFGS: 535 17:02:46 -161.211338 52.423237 BFGS: 536 17:02:46 -161.249303 102.240451 BFGS: 537 17:02:46 -161.257304 222.392252 BFGS: 538 17:02:47 -161.257446 235.267882 BFGS: 539 17:02:47 -161.258067 625.667053 BFGS: 540 17:02:47 -161.258321 433.516353 BFGS: 541 17:02:48 -161.258712 628.651051 BFGS: 542 17:02:48 -161.255885 378.478539 BFGS: 543 17:02:48 -161.259585 1793.772708 BFGS: 544 17:02:49 -161.239961 38.794888 BFGS: 545 17:02:49 -161.251850 61.504895 BFGS: 546 17:02:49 -161.254963 92.908833 BFGS: 547 17:02:50 -161.259099 1305.025081 BFGS: 548 17:02:50 -161.258305 265.812956 BFGS: 549 17:02:50 -161.259097 581.800470 BFGS: 550 17:02:50 -161.253454 84.313641 BFGS: 551 17:02:51 -161.257478 243.554151 BFGS: 552 17:02:51 -161.245216 26.188949 BFGS: 553 17:02:51 -161.253943 53.519875 BFGS: 554 17:02:51 -161.232508 20.472488 BFGS: 555 17:02:52 -161.257123 213.032682 BFGS: 556 17:02:52 -161.215369 9.890413 BFGS: 557 17:02:52 -161.243770 20.654955 BFGS: 558 17:02:53 -161.197693 9.034226 BFGS: 559 17:02:53 -161.257256 248.968235 BFGS: 560 17:02:53 -161.200077 7.417443 BFGS: 561 17:02:53 -161.237668 15.284946 BFGS: 562 17:02:54 -161.212741 10.854831 BFGS: 563 17:02:54 -161.256818 101.071397 BFGS: 564 17:02:54 -161.248741 44.434101 BFGS: 565 17:02:55 -161.257907 434.275563 BFGS: 566 17:02:55 -161.253875 51.611179 BFGS: 567 17:02:55 -161.257557 131.684176 BFGS: 568 17:02:55 -161.175149 6.294144 BFGS: 569 17:02:56 -161.238630 22.472703 BFGS: 570 17:02:56 -161.220477 9.731974 BFGS: 571 17:02:56 -161.246878 24.560469 BFGS: 572 17:02:56 -161.200630 8.299018 BFGS: 573 17:02:57 -161.253194 73.606166 BFGS: 574 17:02:57 -161.210039 8.044416 BFGS: 575 17:02:57 -161.238774 15.757491 BFGS: 576 17:02:57 -161.215662 10.815525 BFGS: 577 17:02:57 -161.257784 140.271341 BFGS: 578 17:02:58 -161.246796 36.388084 BFGS: 579 17:02:58 -161.256425 158.470928 BFGS: 580 17:02:58 -161.208446 7.746342 BFGS: 581 17:02:58 -161.237387 14.795641 BFGS: 582 17:02:58 -161.219001 11.509574 BFGS: 583 17:02:58 -161.256500 88.548053 BFGS: 584 17:02:58 -161.249214 44.839319 BFGS: 585 17:02:58 -161.257929 632.422587 BFGS: 586 17:02:58 -161.257301 228.130417 BFGS: 587 17:02:58 -161.258187 483.710721 BFGS: 588 17:02:59 -161.258113 288.878955 BFGS: 589 17:02:59 -161.260308 1735.624151 BFGS: 590 17:02:59 -161.256542 172.410260 BFGS: 591 17:02:59 -161.257442 236.524214 BFGS: 592 17:02:59 -161.258444 260.135067 Minimization stalled after 593 steps. Maximum force component: 231.27593338963126 eV/Angstrom Maximum stress component: 0.00818415321824276 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.93709255 0.25 0.33699335] [0.56290745 0.75 0.83699335] [0.06290745 0.75 0.66300665] [0.43709255 0.25 0.16300665] [0.4370928 0.25 0.16300283] [0.0629072 0.75 0.66300283] [0.5629072 0.75 0.83699717] [0.9370928 0.25 0.33699717] [0.12704543 0.25 0.74984989] [0.37295457 0.75 0.24984989] [0.87295457 0.75 0.25015011] [0.62704543 0.25 0.75015011]] cellpar = Cell([[5.893331938559331, -9.584583617439768e-36, 0.0], [-7.437551209138179e-36, 1.902857033428276, 0.0], [0.0, 0.0, 1.639051256017428]]) forces = [[-2.31275933e+02 -9.60693533e-29 4.35820446e+01] [ 2.31275933e+02 -3.76134171e-34 4.35820446e+01] [ 2.31275933e+02 1.92139083e-28 -4.35820446e+01] [-2.31275933e+02 9.60701055e-29 -4.35820446e+01] [ 2.31196226e+02 1.80130367e-28 4.39484784e+01] [-2.31196226e+02 -9.60693534e-29 4.39484784e+01] [-2.31196226e+02 9.60701054e-29 -4.39484784e+01] [ 2.31196226e+02 9.60693534e-29 -4.39484784e+01] [-2.37469010e-01 -1.20087158e-29 -3.69476986e-01] [ 2.37469010e-01 -3.00217943e-30 -3.69476986e-01] [ 2.37469010e-01 -1.20087166e-29 3.69476986e-01] [-2.37469010e-01 3.00217943e-30 3.69476986e-01]] stress = [ 8.18415322e-03 -2.16685393e-03 -3.61256066e-03 0.00000000e+00 0.00000000e+00 -1.80083256e-29] energy per atom = -13.438203653020508 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Ti'] representative atom coordinates = [[0.64837369 0.25 0.65346583] [0.55137193 0.25 0.11216446] [0.43393207 0.25 0.84022001]] spacegroup = 62 cell = [[6.5854, 0, 0], [0, 3.9901, 0], [0, 0, 6.3967]] ========================================= Step Time Energy fmax BFGS: 0 17:03:01 -34.163888 2.014950 BFGS: 1 17:03:01 -34.425915 1.895208 BFGS: 2 17:03:01 -34.807181 1.643687 BFGS: 3 17:03:01 -35.138739 1.389744 BFGS: 4 17:03:01 -35.408466 1.228746 BFGS: 5 17:03:01 -35.605196 1.365604 BFGS: 6 17:03:01 -35.742018 1.356006 BFGS: 7 17:03:01 -35.890952 1.377821 BFGS: 8 17:03:01 -36.055650 1.546529 BFGS: 9 17:03:01 -36.229968 1.602545 BFGS: 10 17:03:01 -36.408665 1.609098 BFGS: 11 17:03:01 -36.579974 1.571207 BFGS: 12 17:03:01 -36.747907 1.452595 BFGS: 13 17:03:01 -36.911541 1.325445 BFGS: 14 17:03:01 -37.071457 1.206781 BFGS: 15 17:03:01 -37.224794 1.082777 BFGS: 16 17:03:01 -37.370186 0.944146 BFGS: 17 17:03:01 -37.506162 0.820646 BFGS: 18 17:03:01 -37.631870 0.781326 BFGS: 19 17:03:01 -37.745295 0.706474 BFGS: 20 17:03:01 -37.844360 0.579270 BFGS: 21 17:03:01 -37.927833 0.408737 BFGS: 22 17:03:01 -37.996096 0.462033 BFGS: 23 17:03:01 -38.057083 0.504112 BFGS: 24 17:03:01 -38.082099 0.375170 BFGS: 25 17:03:01 -38.097623 0.165500 BFGS: 26 17:03:01 -38.103864 0.178064 BFGS: 27 17:03:01 -38.107941 0.177382 BFGS: 28 17:03:01 -38.116927 0.190564 BFGS: 29 17:03:01 -38.128654 0.224612 BFGS: 30 17:03:01 -38.139784 0.287494 BFGS: 31 17:03:01 -38.148419 0.333406 BFGS: 32 17:03:01 -38.158101 0.339276 BFGS: 33 17:03:01 -38.184183 0.426265 BFGS: 34 17:03:01 -38.206937 0.432185 BFGS: 35 17:03:01 -38.229631 0.313807 BFGS: 36 17:03:01 -38.239827 0.134198 BFGS: 37 17:03:01 -38.242323 0.102955 BFGS: 38 17:03:01 -38.242823 0.093830 BFGS: 39 17:03:01 -38.243303 0.073276 BFGS: 40 17:03:01 -38.244044 0.036077 BFGS: 41 17:03:01 -38.244230 0.030688 BFGS: 42 17:03:01 -38.244351 0.032228 BFGS: 43 17:03:01 -38.244562 0.027362 BFGS: 44 17:03:01 -38.244723 0.015329 BFGS: 45 17:03:01 -38.244795 0.008472 BFGS: 46 17:03:01 -38.244807 0.007739 BFGS: 47 17:03:01 -38.244810 0.006635 BFGS: 48 17:03:01 -38.244814 0.004449 BFGS: 49 17:03:01 -38.244816 0.002022 BFGS: 50 17:03:01 -38.244817 0.000972 BFGS: 51 17:03:01 -38.244817 0.000864 BFGS: 52 17:03:01 -38.244817 0.000826 BFGS: 53 17:03:01 -38.244817 0.000642 BFGS: 54 17:03:01 -38.244817 0.000325 BFGS: 55 17:03:01 -38.244817 0.000095 BFGS: 56 17:03:01 -38.244817 0.000021 BFGS: 57 17:03:01 -38.244817 0.000003 BFGS: 58 17:03:01 -38.244817 0.000000 BFGS: 59 17:03:01 -38.244817 0.000000 Minimization converged after 59 steps. Maximum force component: 3.2108723362414553e-09 eV/Angstrom Maximum stress component: 2.2039418865836087e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.63246213 0.25 0.67677385] [0.86753787 0.75 0.17677385] [0.36753787 0.75 0.32322615] [0.13246213 0.25 0.82322615] [0.46554612 0.25 0.14791356] [0.03445388 0.75 0.64791356] [0.53445388 0.75 0.85208644] [0.96554612 0.25 0.35208644] [0.4276592 0.25 0.8395523 ] [0.0723408 0.75 0.3395523 ] [0.5723408 0.75 0.1604477 ] [0.9276592 0.25 0.6604477 ]] cellpar = Cell([[5.960814356261104, 3.3386196021888124e-36, 0.0], [-1.9103815299553377e-36, 3.95146533872377, 0.0], [0.0, 0.0, 6.816691525178613]]) forces = [[ 1.53737262e-09 -6.08819634e-33 2.50616669e-10] [-1.53737262e-09 -3.65291780e-32 2.50616669e-10] [-1.53737262e-09 -8.61074015e-46 -2.50616669e-10] [ 1.53737262e-09 -1.21763927e-32 -2.50616669e-10] [ 2.60994274e-09 9.74111414e-32 3.61460405e-10] [-2.60994274e-09 -1.46181469e-45 3.61460405e-10] [-2.60994274e-09 -1.46181469e-45 -3.61460405e-10] [ 2.60994274e-09 1.46181469e-45 -3.61460405e-10] [-3.21087234e-09 -1.79839208e-45 1.58181881e-09] [ 3.21087234e-09 1.94822283e-31 1.58181881e-09] [ 3.21087234e-09 9.74111414e-31 -1.58181881e-09] [-3.21087234e-09 -1.94822283e-31 -1.58181881e-09]] stress = [-5.38145112e-11 -2.20394189e-10 -8.63895183e-11 0.00000000e+00 0.00000000e+00 4.18645737e-33] energy per atom = -3.1870681210891525 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1