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 07:58:44 -40.467139 5.959730 BFGS: 1 07:58:44 -41.477001 5.791435 BFGS: 2 07:58:44 -42.464308 5.582560 BFGS: 3 07:58:44 -43.428195 5.497682 BFGS: 4 07:58:44 -44.333662 5.421674 BFGS: 5 07:58:44 -45.183455 5.471708 BFGS: 6 07:58:44 -45.979849 5.560277 BFGS: 7 07:58:44 -46.722644 5.608481 BFGS: 8 07:58:44 -47.419314 5.622064 BFGS: 9 07:58:45 -48.077083 5.599564 BFGS: 10 07:58:45 -48.698536 5.538999 BFGS: 11 07:58:45 -49.282753 5.428497 BFGS: 12 07:58:45 -49.831676 5.301672 BFGS: 13 07:58:45 -50.348680 5.193302 BFGS: 14 07:58:45 -50.835368 5.094327 BFGS: 15 07:58:45 -51.293812 4.993800 BFGS: 16 07:58:45 -51.726736 4.894371 BFGS: 17 07:58:45 -52.138621 4.805349 BFGS: 18 07:58:45 -52.533315 4.693938 BFGS: 19 07:58:45 -52.912338 4.575117 BFGS: 20 07:58:45 -53.276970 4.457194 BFGS: 21 07:58:45 -53.627737 4.327096 BFGS: 22 07:58:45 -53.962876 4.179538 BFGS: 23 07:58:45 -54.281777 4.022454 BFGS: 24 07:58:45 -54.584497 3.852947 BFGS: 25 07:58:46 -54.870930 3.673387 BFGS: 26 07:58:46 -55.139000 3.443148 BFGS: 27 07:58:46 -55.387078 3.196734 BFGS: 28 07:58:46 -55.614427 2.922863 BFGS: 29 07:58:46 -55.818862 2.644124 BFGS: 30 07:58:46 -56.004970 2.474775 BFGS: 31 07:58:46 -56.174866 2.300367 BFGS: 32 07:58:46 -56.329286 2.121561 BFGS: 33 07:58:46 -56.468837 1.937994 BFGS: 34 07:58:46 -56.594259 1.762810 BFGS: 35 07:58:46 -56.706289 1.586159 BFGS: 36 07:58:46 -56.805679 1.406503 BFGS: 37 07:58:46 -56.893412 1.230824 BFGS: 38 07:58:46 -56.975571 1.081363 BFGS: 39 07:58:46 -57.058175 0.899079 BFGS: 40 07:58:47 -57.141898 0.690443 BFGS: 41 07:58:47 -57.226176 0.731406 BFGS: 42 07:58:47 -57.311593 0.859641 BFGS: 43 07:58:47 -57.398456 0.988608 BFGS: 44 07:58:47 -57.486722 1.117449 BFGS: 45 07:58:47 -57.578685 1.246013 BFGS: 46 07:58:47 -57.682836 1.375273 BFGS: 47 07:58:47 -57.801803 1.489273 BFGS: 48 07:58:47 -57.933969 1.556045 BFGS: 49 07:58:47 -58.087026 1.534289 BFGS: 50 07:58:47 -58.256628 1.494494 BFGS: 51 07:58:47 -58.435598 1.599047 BFGS: 52 07:58:47 -58.619362 1.679397 BFGS: 53 07:58:47 -58.804160 1.768346 BFGS: 54 07:58:48 -58.988061 1.827524 BFGS: 55 07:58:48 -59.172789 1.879672 BFGS: 56 07:58:48 -59.358424 1.934713 BFGS: 57 07:58:48 -59.542997 2.028754 BFGS: 58 07:58:48 -59.724314 2.043424 BFGS: 59 07:58:48 -59.899457 2.142360 BFGS: 60 07:58:48 -60.067077 2.283488 BFGS: 61 07:58:48 -60.226327 2.395889 BFGS: 62 07:58:48 -60.375600 2.475443 BFGS: 63 07:58:48 -60.521629 2.545400 BFGS: 64 07:58:48 -60.664372 2.607753 BFGS: 65 07:58:48 -60.803924 2.666932 BFGS: 66 07:58:48 -60.943253 2.709195 BFGS: 67 07:58:48 -61.080434 2.679358 BFGS: 68 07:58:49 -61.219016 2.711996 BFGS: 69 07:58:49 -61.380778 2.729536 BFGS: 70 07:58:49 -61.614280 2.705232 BFGS: 71 07:58:49 -61.882295 2.662600 BFGS: 72 07:58:49 -62.198534 2.583013 BFGS: 73 07:58:49 -62.559356 2.575354 BFGS: 74 07:58:49 -62.982148 2.714342 BFGS: 75 07:58:49 -63.443434 2.765355 BFGS: 76 07:58:49 -63.912770 2.788388 BFGS: 77 07:58:49 -64.381613 2.695083 BFGS: 78 07:58:49 -64.835697 2.516312 BFGS: 79 07:58:50 -65.234271 2.186304 BFGS: 80 07:58:50 -65.575573 1.854941 BFGS: 81 07:58:50 -65.866912 1.863286 BFGS: 82 07:58:50 -66.127937 1.920244 BFGS: 83 07:58:50 -66.371285 2.019056 BFGS: 84 07:58:50 -66.607713 2.131962 BFGS: 85 07:58:50 -66.841223 2.266746 BFGS: 86 07:58:50 -67.080355 2.410398 BFGS: 87 07:58:50 -67.331209 2.662416 BFGS: 88 07:58:51 -67.636071 3.004523 BFGS: 89 07:58:51 -67.992388 3.315194 BFGS: 90 07:58:51 -68.387682 3.460633 BFGS: 91 07:58:51 -68.793453 3.751492 BFGS: 92 07:58:51 -69.237626 4.233237 BFGS: 93 07:58:51 -69.768254 4.625414 BFGS: 94 07:58:51 -70.373906 4.844039 BFGS: 95 07:58:51 -71.018460 5.010164 BFGS: 96 07:58:51 -71.688909 5.304390 BFGS: 97 07:58:52 -72.370187 5.461110 BFGS: 98 07:58:52 -73.073111 6.203518 BFGS: 99 07:58:52 -73.797664 6.802650 BFGS: 100 07:58:52 -74.524030 7.404837 BFGS: 101 07:58:52 -75.238656 7.905196 BFGS: 102 07:58:52 -75.936593 8.244027 BFGS: 103 07:58:52 -76.602279 8.560481 BFGS: 104 07:58:52 -77.226528 8.658642 BFGS: 105 07:58:52 -77.809997 8.492891 BFGS: 106 07:58:52 -78.379549 8.521883 BFGS: 107 07:58:53 -78.942426 8.627681 BFGS: 108 07:58:53 -79.531475 8.939692 BFGS: 109 07:58:53 -80.186917 9.207659 BFGS: 110 07:58:53 -80.904502 9.315707 BFGS: 111 07:58:53 -81.645314 9.215501 BFGS: 112 07:58:53 -82.409926 9.035983 BFGS: 113 07:58:53 -83.259499 8.724243 BFGS: 114 07:58:53 -84.089355 8.733036 BFGS: 115 07:58:54 -84.919339 9.386481 BFGS: 116 07:58:54 -85.769634 10.108154 BFGS: 117 07:58:54 -86.673185 10.761652 BFGS: 118 07:58:54 -87.588444 10.956344 BFGS: 119 07:58:54 -88.564635 11.242238 BFGS: 120 07:58:54 -89.552792 11.156648 BFGS: 121 07:58:54 -90.518670 10.960079 BFGS: 122 07:58:54 -91.450418 10.683160 BFGS: 123 07:58:55 -92.363483 10.490102 BFGS: 124 07:58:55 -93.257047 10.018213 BFGS: 125 07:58:55 -94.118924 9.303098 BFGS: 126 07:58:55 -94.942160 8.310694 BFGS: 127 07:58:55 -95.727963 7.211150 BFGS: 128 07:58:55 -96.485262 6.365326 BFGS: 129 07:58:55 -97.210062 5.430777 BFGS: 130 07:58:56 -97.889498 4.253555 BFGS: 131 07:58:56 -98.501246 2.843189 BFGS: 132 07:58:56 -99.030730 1.965158 BFGS: 133 07:58:56 -99.461261 1.828495 BFGS: 134 07:58:56 -99.782241 2.141153 BFGS: 135 07:58:56 -100.014616 3.779809 BFGS: 136 07:58:57 -100.280864 4.993766 BFGS: 137 07:58:57 -100.682581 6.910290 BFGS: 138 07:58:57 -101.097882 8.298381 BFGS: 139 07:58:57 -101.513169 9.126002 BFGS: 140 07:58:57 -101.911449 9.794368 BFGS: 141 07:58:57 -102.273234 10.035680 BFGS: 142 07:58:58 -102.720125 10.071112 BFGS: 143 07:58:58 -103.209236 9.960153 BFGS: 144 07:58:58 -103.705812 10.054226 BFGS: 145 07:58:58 -104.173436 9.908237 BFGS: 146 07:58:58 -104.615440 9.470015 BFGS: 147 07:58:58 -105.049243 9.857108 BFGS: 148 07:58:59 -105.474167 10.840827 BFGS: 149 07:58:59 -105.948657 11.820157 BFGS: 150 07:58:59 -106.463977 12.621216 BFGS: 151 07:58:59 -107.017031 13.348854 BFGS: 152 07:58:59 -107.618162 14.906029 BFGS: 153 07:58:59 -108.293806 16.009951 BFGS: 154 07:59:00 -109.056959 17.870408 BFGS: 155 07:59:00 -109.938100 18.566905 BFGS: 156 07:59:00 -110.909200 18.736240 BFGS: 157 07:59:00 -111.975583 18.704676 BFGS: 158 07:59:00 -113.052293 18.277798 BFGS: 159 07:59:01 -114.158713 18.071578 BFGS: 160 07:59:01 -115.262012 17.940264 BFGS: 161 07:59:01 -116.394945 16.841700 BFGS: 162 07:59:01 -117.513751 15.112548 BFGS: 163 07:59:02 -118.594150 12.977576 BFGS: 164 07:59:02 -119.615515 11.875784 BFGS: 165 07:59:02 -120.541923 10.932962 BFGS: 166 07:59:02 -121.440070 9.451970 BFGS: 167 07:59:02 -122.276120 8.861723 BFGS: 168 07:59:03 -123.087582 8.315030 BFGS: 169 07:59:03 -123.864299 8.088473 BFGS: 170 07:59:03 -124.762776 9.825259 BFGS: 171 07:59:03 -125.769266 11.114911 BFGS: 172 07:59:04 -126.782755 11.542304 BFGS: 173 07:59:04 -127.700747 10.498787 BFGS: 174 07:59:04 -128.454503 9.971923 BFGS: 175 07:59:05 -129.120793 10.146603 BFGS: 176 07:59:05 -129.704361 9.272931 BFGS: 177 07:59:05 -130.228381 9.139978 BFGS: 178 07:59:05 -130.683348 7.248779 BFGS: 179 07:59:06 -131.078952 5.708036 BFGS: 180 07:59:06 -131.341747 4.938261 BFGS: 181 07:59:06 -131.576623 5.301176 BFGS: 182 07:59:07 -131.786067 5.027467 BFGS: 183 07:59:07 -132.052939 4.224940 BFGS: 184 07:59:07 -132.411344 3.149712 BFGS: 185 07:59:08 -132.641497 2.227562 BFGS: 186 07:59:08 -132.786111 3.100222 BFGS: 187 07:59:08 -132.942255 3.402941 BFGS: 188 07:59:09 -133.107160 3.660322 BFGS: 189 07:59:09 -133.281649 4.231368 BFGS: 190 07:59:09 -133.516842 4.380578 BFGS: 191 07:59:09 -133.832430 3.836086 BFGS: 192 07:59:10 -134.202224 3.328194 BFGS: 193 07:59:10 -134.632653 4.086806 BFGS: 194 07:59:10 -135.155666 5.043087 BFGS: 195 07:59:11 -135.755699 5.500578 BFGS: 196 07:59:11 -136.372629 5.479429 BFGS: 197 07:59:11 -136.972039 5.428105 BFGS: 198 07:59:12 -137.542318 6.052495 BFGS: 199 07:59:12 -138.045559 5.627896 BFGS: 200 07:59:12 -138.471518 5.090676 BFGS: 201 07:59:13 -138.822468 4.954072 BFGS: 202 07:59:13 -139.085536 4.644621 BFGS: 203 07:59:14 -139.260462 4.278893 BFGS: 204 07:59:14 -139.391195 3.927208 BFGS: 205 07:59:14 -139.498913 3.527581 BFGS: 206 07:59:15 -139.599202 2.950209 BFGS: 207 07:59:15 -139.688974 2.403033 BFGS: 208 07:59:15 -139.769288 1.870876 BFGS: 209 07:59:16 -139.841157 1.468886 BFGS: 210 07:59:16 -139.914145 1.497226 BFGS: 211 07:59:16 -139.999700 1.519647 BFGS: 212 07:59:17 -140.117622 1.538482 BFGS: 213 07:59:17 -140.250611 1.527705 BFGS: 214 07:59:17 -140.437381 1.539191 BFGS: 215 07:59:18 -140.534529 2.850026 BFGS: 216 07:59:18 -140.640636 2.955502 BFGS: 217 07:59:18 -140.933538 3.825250 BFGS: 218 07:59:19 -141.222114 4.375668 BFGS: 219 07:59:19 -141.493095 4.635867 BFGS: 220 07:59:19 -141.752167 4.378188 BFGS: 221 07:59:20 -141.984460 3.091902 BFGS: 222 07:59:20 -142.174680 2.472038 BFGS: 223 07:59:20 -142.345955 2.737328 BFGS: 224 07:59:21 -142.499855 2.491582 BFGS: 225 07:59:21 -142.636512 2.099068 BFGS: 226 07:59:21 -142.767789 1.781825 BFGS: 227 07:59:22 -142.898500 1.642690 BFGS: 228 07:59:22 -143.049793 1.587392 BFGS: 229 07:59:23 -143.211061 1.409847 BFGS: 230 07:59:23 -143.359633 1.105974 BFGS: 231 07:59:23 -143.503087 1.064901 BFGS: 232 07:59:24 -143.663911 1.961116 BFGS: 233 07:59:24 -143.860960 3.139975 BFGS: 234 07:59:24 -144.130608 3.527080 BFGS: 235 07:59:25 -144.421760 4.268831 BFGS: 236 07:59:25 -144.736857 5.039586 BFGS: 237 07:59:25 -145.092374 5.315016 BFGS: 238 07:59:26 -145.486700 5.387111 BFGS: 239 07:59:26 -145.916498 5.738587 BFGS: 240 07:59:26 -146.373485 6.140523 BFGS: 241 07:59:27 -146.887838 6.347807 BFGS: 242 07:59:27 -147.439974 6.287080 BFGS: 243 07:59:27 -148.026011 5.719190 BFGS: 244 07:59:28 -148.632892 5.651245 BFGS: 245 07:59:28 -149.283204 5.621617 BFGS: 246 07:59:28 -150.021609 5.479088 BFGS: 247 07:59:29 -150.846806 6.678459 BFGS: 248 07:59:29 -151.714620 7.691070 BFGS: 249 07:59:29 -152.588688 8.492275 BFGS: 250 07:59:29 -153.481589 8.839407 BFGS: 251 07:59:30 -154.547499 8.808627 BFGS: 252 07:59:30 -155.873920 8.569381 BFGS: 253 07:59:30 -157.267418 8.021312 BFGS: 254 07:59:31 -157.757155 6.965245 BFGS: 255 07:59:31 -158.074659 5.904394 BFGS: 256 07:59:31 -158.374804 5.153686 BFGS: 257 07:59:32 -158.642219 4.510988 BFGS: 258 07:59:32 -158.877790 3.970234 BFGS: 259 07:59:32 -159.075610 3.488941 BFGS: 260 07:59:33 -159.230864 2.836409 BFGS: 261 07:59:33 -159.336302 1.917765 BFGS: 262 07:59:33 -159.398830 1.108888 BFGS: 263 07:59:33 -159.423888 0.919894 BFGS: 264 07:59:34 -159.454482 0.884408 BFGS: 265 07:59:34 -159.522028 1.384437 BFGS: 266 07:59:34 -159.709927 2.176216 BFGS: 267 07:59:34 -159.878125 2.644866 BFGS: 268 07:59:35 -160.045885 3.177744 BFGS: 269 07:59:35 -160.211760 3.609153 BFGS: 270 07:59:35 -160.376377 3.761871 BFGS: 271 07:59:36 -160.537406 3.754786 BFGS: 272 07:59:36 -160.690503 3.312910 BFGS: 273 07:59:36 -160.824603 3.611909 BFGS: 274 07:59:36 -160.960479 2.704771 BFGS: 275 07:59:37 -161.035250 31.014606 BFGS: 276 07:59:37 -160.954336 42.513576 BFGS: 277 07:59:37 -160.894425 9.523883 BFGS: 278 07:59:37 -161.023167 20.435767 BFGS: 279 07:59:38 -161.086517 54.087738 BFGS: 280 07:59:38 -161.098266 17.214688 BFGS: 281 07:59:38 -161.169564 8.110608 BFGS: 282 07:59:38 -160.957464 25.919992 BFGS: 283 07:59:39 -160.985322 65.558089 BFGS: 284 07:59:39 -161.053101 51.850051 BFGS: 285 07:59:39 -160.129279 119.691617 BFGS: 286 07:59:40 -161.057135 36.513726 BFGS: 287 07:59:40 -161.154427 20.160311 BFGS: 288 07:59:40 -161.164777 21.271177 BFGS: 289 07:59:40 -161.184687 6.105734 BFGS: 290 07:59:41 -161.187755 3.445795 BFGS: 291 07:59:41 -161.187067 5.765951 BFGS: 292 07:59:41 -161.188726 1.524113 BFGS: 293 07:59:41 -161.189078 0.645473 BFGS: 294 07:59:42 -161.190500 2.339812 BFGS: 295 07:59:42 -161.192356 4.007442 BFGS: 296 07:59:42 -161.196957 6.270614 BFGS: 297 07:59:43 -161.206663 6.746615 BFGS: 298 07:59:43 -161.195474 47.132665 BFGS: 299 07:59:43 -161.130626 4.749467 BFGS: 300 07:59:43 -161.207908 20.627443 BFGS: 301 07:59:44 -161.216806 171.843273 BFGS: 302 07:59:44 -160.964638 53.746660 BFGS: 303 07:59:44 -161.014593 30.205588 BFGS: 304 07:59:44 -161.034278 32.874168 BFGS: 305 07:59:45 -161.076341 38.244744 BFGS: 306 07:59:45 -161.121619 39.323330 BFGS: 307 07:59:45 -160.624452 222.279872 BFGS: 308 07:59:45 -161.175323 22.450326 BFGS: 309 07:59:46 -161.191087 16.582106 BFGS: 310 07:59:46 -161.211417 3.262406 BFGS: 311 07:59:46 -161.212395 1.541728 BFGS: 312 07:59:47 -161.213234 0.642710 BFGS: 313 07:59:47 -161.215258 1.071260 BFGS: 314 07:59:47 -161.219691 3.207585 BFGS: 315 07:59:47 -161.229991 6.720051 BFGS: 316 07:59:48 -161.143465 4.900603 BFGS: 317 07:59:48 -161.218349 70.572755 BFGS: 318 07:59:48 -161.139557 9.400325 BFGS: 319 07:59:48 -161.189112 27.280519 BFGS: 320 07:59:49 -161.207000 58.884117 BFGS: 321 07:59:49 -161.040074 24.939977 BFGS: 322 07:59:49 -160.859317 1283.782864 BFGS: 323 07:59:49 -161.163028 16.868725 BFGS: 324 07:59:50 -161.172659 13.310358 BFGS: 325 07:59:50 -161.178803 8.637800 BFGS: 326 07:59:50 -161.185338 1.917709 BFGS: 327 07:59:51 -161.193146 11.715907 BFGS: 328 07:59:51 -161.199768 9.715730 BFGS: 329 07:59:51 -161.201966 9.720491 BFGS: 330 07:59:51 -161.202303 9.090873 BFGS: 331 07:59:52 -161.204003 8.310303 BFGS: 332 07:59:52 -161.207175 6.283878 BFGS: 333 07:59:52 -161.215850 5.629548 BFGS: 334 07:59:52 -161.210471 28.961557 BFGS: 335 07:59:53 -161.188199 278.283021 BFGS: 336 07:59:53 -161.207676 22.328820 BFGS: 337 07:59:53 -161.226684 17.791406 BFGS: 338 07:59:54 -161.090417 42.943351 BFGS: 339 07:59:54 -161.099056 84.161153 BFGS: 340 07:59:54 -161.138080 48.512621 BFGS: 341 07:59:54 -161.152243 50.161486 BFGS: 342 07:59:55 -160.743980 55.320665 BFGS: 343 07:59:55 -160.621160 30.089453 BFGS: 344 07:59:55 -160.846484 47.485000 BFGS: 345 07:59:55 -160.933339 105.876284 BFGS: 346 07:59:56 -161.085209 72.604314 BFGS: 347 07:59:56 -161.165089 11.718112 BFGS: 348 07:59:56 -161.201045 37.130313 BFGS: 349 07:59:56 -161.231237 7.508268 BFGS: 350 07:59:57 -161.233150 2.449475 BFGS: 351 07:59:57 -161.233559 4.477088 BFGS: 352 07:59:57 -161.233921 4.702413 BFGS: 353 07:59:58 -161.239041 2.392805 BFGS: 354 07:59:58 -161.222568 1.235297 BFGS: 355 07:59:58 -161.243279 212.719648 BFGS: 356 07:59:58 -161.142662 4.014324 BFGS: 357 07:59:59 -161.220801 7.518003 BFGS: 358 07:59:59 -161.228442 10.152920 BFGS: 359 07:59:59 -161.232890 18.038384 BFGS: 360 07:59:59 -161.235924 42.499162 BFGS: 361 08:00:00 -161.234029 249.232380 BFGS: 362 08:00:00 -161.239281 42.991591 BFGS: 363 08:00:00 -161.241095 89.052768 BFGS: 364 08:00:00 -161.240862 32.261646 BFGS: 365 08:00:01 -161.241701 18.581763 BFGS: 366 08:00:01 -160.739291 10129.646639 BFGS: 367 08:00:01 -159.906211 182.586230 BFGS: 368 08:00:02 -159.922553 246.645620 BFGS: 369 08:00:02 -158.236320 674.438208 BFGS: 370 08:00:02 -151.297013 59.019950 BFGS: 371 08:00:02 -156.321292 273.719799 BFGS: 372 08:00:03 -159.494828 234.417528 BFGS: 373 08:00:03 -159.818433 536.601420 BFGS: 374 08:00:03 -159.981474 469.832509 BFGS: 375 08:00:03 -160.168127 413.864917 BFGS: 376 08:00:04 -160.435225 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-160.909249 35.303632 BFGS: 4438 08:19:54 -160.855627 3.871666 BFGS: 4439 08:19:54 -160.902851 24.899382 BFGS: 4440 08:19:55 -160.896127 9.400812 BFGS: 4441 08:19:55 -160.909224 35.119320 BFGS: 4442 08:19:55 -160.856337 3.898194 BFGS: 4443 08:19:56 -160.902921 25.018509 BFGS: 4444 08:19:56 -160.896067 9.343916 BFGS: 4445 08:19:56 -160.909206 34.966774 BFGS: 4446 08:19:56 -160.856964 3.927091 BFGS: 4447 08:19:57 -160.902981 25.142933 BFGS: 4448 08:19:57 -160.896047 9.315089 BFGS: 4449 08:19:57 -160.909201 34.932002 BFGS: 4450 08:19:58 -160.857075 3.928536 BFGS: 4451 08:19:58 -160.902991 25.109303 BFGS: 4452 08:19:58 -160.895995 9.276377 BFGS: 4453 08:19:59 -160.909199 34.891425 BFGS: 4454 08:19:59 -160.857206 3.935290 BFGS: 4455 08:19:59 -160.903000 25.100855 BFGS: 4456 08:20:00 -160.895977 9.258699 BFGS: 4457 08:20:00 -160.909208 34.933636 BFGS: 4458 08:20:00 -160.856941 3.919520 BFGS: 4459 08:20:01 -160.902971 24.964797 BFGS: 4460 08:20:01 -160.895928 9.228298 BFGS: 4461 08:20:01 -160.909216 34.951358 BFGS: 4462 08:20:01 -160.856750 3.910566 BFGS: 4463 08:20:02 -160.902946 24.864472 BFGS: 4464 08:20:02 -160.895907 9.213706 BFGS: 4465 08:20:02 -160.909232 35.027971 BFGS: 4466 08:20:03 -160.856245 3.883269 BFGS: 4467 08:20:03 -160.902891 24.663248 BFGS: 4468 08:20:03 -160.895856 9.185943 BFGS: 4469 08:20:04 -160.909247 35.073689 BFGS: 4470 08:20:04 -160.855833 3.862959 BFGS: 4471 08:20:04 -160.902843 24.499567 BFGS: 4472 08:20:05 -160.895828 9.169601 BFGS: 4473 08:20:05 -160.909268 35.159925 BFGS: 4474 08:20:05 -160.855177 3.828367 BFGS: 4475 08:20:05 -160.902772 24.260180 BFGS: 4476 08:20:06 -160.895775 9.141505 BFGS: 4477 08:20:06 -160.909287 35.217161 BFGS: 4478 08:20:06 -160.854609 3.799766 BFGS: 4479 08:20:07 -160.902708 24.053030 BFGS: 4480 08:20:07 -160.895738 9.120928 BFGS: 4481 08:20:07 -160.909310 35.300172 BFGS: 4482 08:20:08 -160.853859 3.760790 BFGS: 4483 08:20:08 -160.902628 23.793194 BFGS: 4484 08:20:08 -160.895682 9.091065 BFGS: 4485 08:20:09 -160.909331 35.360603 BFGS: 4486 08:20:09 -160.853176 3.726049 BFGS: 4487 08:20:09 -160.902553 23.556144 BFGS: 4488 08:20:10 -160.895635 9.065352 BFGS: 4489 08:20:10 -160.909355 35.435427 BFGS: 4490 08:20:10 -160.852365 3.684343 BFGS: 4491 08:20:10 -160.902466 23.285498 BFGS: 4492 08:20:11 -160.895576 9.032998 BFGS: 4493 08:20:11 -160.909379 35.495230 BFGS: 4494 08:20:11 -160.851589 3.644919 BFGS: 4495 08:20:12 -160.902382 23.027457 BFGS: 4496 08:20:12 -160.895520 9.002168 BFGS: 4497 08:20:12 -160.909403 35.561609 BFGS: 4498 08:20:13 -160.850728 3.601095 BFGS: 4499 08:20:13 -160.902290 22.749526 BFGS: 4500 08:20:13 -160.895455 8.966860 BFGS: 4501 08:20:14 -160.909428 35.619396 BFGS: 4502 08:20:14 -160.849872 3.557864 BFGS: 4503 08:20:14 -160.902198 22.475800 BFGS: 4504 08:20:15 -160.895391 8.931304 BFGS: 4505 08:20:15 -160.909453 35.679368 BFGS: 4506 08:20:15 -160.848956 3.511807 BFGS: 4507 08:20:15 -160.902101 22.190272 BFGS: 4508 08:20:16 -160.895325 8.894330 BFGS: 4509 08:20:16 -160.909479 35.746034 BFGS: 4510 08:20:16 -160.847953 3.461866 BFGS: 4511 08:20:17 -160.901996 21.886590 BFGS: 4512 08:20:17 -160.895254 8.854555 BFGS: 4513 08:20:17 -160.909508 35.815891 BFGS: 4514 08:20:18 -160.846874 3.408757 BFGS: 4515 08:20:18 -160.901883 21.568544 BFGS: 4516 08:20:18 -160.895177 8.811432 BFGS: 4517 08:20:19 -160.909536 35.883489 BFGS: 4518 08:20:19 -160.845742 3.353753 BFGS: 4519 08:20:19 -160.901766 21.243309 BFGS: 4520 08:20:20 -160.895095 8.766091 BFGS: 4521 08:20:20 -160.909566 35.951598 BFGS: 4522 08:20:20 -160.844531 3.295913 BFGS: 4523 08:20:20 -160.901641 20.907108 BFGS: 4524 08:20:21 -160.895009 8.717986 BFGS: 4525 08:20:21 -160.909597 36.020363 BFGS: 4526 08:20:21 -160.843239 3.235300 BFGS: 4527 08:20:22 -160.901509 20.560322 BFGS: 4528 08:20:22 -160.894918 8.667251 BFGS: 4529 08:20:22 -160.909629 36.091271 BFGS: 4530 08:20:23 -160.841847 3.177254 BFGS: 4531 08:20:23 -160.901367 20.201041 BFGS: 4532 08:20:23 -160.894821 8.613691 BFGS: 4533 08:20:24 -160.909663 36.165644 BFGS: 4534 08:20:24 -160.840337 3.117319 BFGS: 4535 08:20:24 -160.901216 19.827660 BFGS: 4536 08:20:25 -160.894718 8.557186 BFGS: 4537 08:20:25 -160.909699 36.245291 BFGS: 4538 08:20:25 -160.838680 3.053446 BFGS: 4539 08:20:25 -160.901052 19.437800 BFGS: 4540 08:20:26 -160.894609 8.497514 BFGS: 4541 08:20:26 -160.909736 36.331622 BFGS: 4542 08:20:26 -160.836839 2.984674 BFGS: 4543 08:20:27 -160.900872 19.028517 BFGS: 4544 08:20:27 -160.894492 8.434449 BFGS: 4545 08:20:27 -160.909777 36.427936 BFGS: 4546 08:20:28 -160.834765 2.910041 BFGS: 4547 08:20:28 -160.900674 18.595824 BFGS: 4548 08:20:28 -160.894368 8.367620 BFGS: 4549 08:20:29 -160.909821 36.538505 BFGS: 4550 08:20:29 -160.832390 2.828215 BFGS: 4551 08:20:29 -160.900451 18.134446 BFGS: 4552 08:20:29 -160.894233 8.296533 BFGS: 4553 08:20:30 -160.909869 36.668920 BFGS: 4554 08:20:30 -160.829612 2.737240 BFGS: 4555 08:20:30 -160.900196 17.637222 BFGS: 4556 08:20:31 -160.894088 8.220580 BFGS: 4557 08:20:31 -160.909923 36.827512 BFGS: 4558 08:20:31 -160.826270 2.683821 BFGS: 4559 08:20:32 -160.899899 17.093804 BFGS: 4560 08:20:32 -160.893929 8.138942 BFGS: 4561 08:20:32 -160.909985 37.027339 BFGS: 4562 08:20:33 -160.822096 2.696248 BFGS: 4563 08:20:33 -160.899541 16.488545 BFGS: 4564 08:20:33 -160.893753 8.050497 BFGS: 4565 08:20:34 -160.910058 37.289988 BFGS: 4566 08:20:34 -160.816604 2.712565 BFGS: 4567 08:20:34 -160.899092 15.796450 BFGS: 4568 08:20:34 -160.893557 7.953721 BFGS: 4569 08:20:35 -160.910148 37.654262 BFGS: 4570 08:20:35 -160.808802 2.735702 BFGS: 4571 08:20:35 -160.898495 14.974540 BFGS: 4572 08:20:36 -160.893334 7.846667 BFGS: 4573 08:20:36 -160.910266 38.202598 BFGS: 4574 08:20:36 -160.796288 2.772192 BFGS: 4575 08:20:37 -160.897623 13.939227 BFGS: 4576 08:20:37 -160.893080 7.727187 BFGS: 4577 08:20:37 -160.910440 39.130602 BFGS: 4578 08:20:38 -160.771303 2.842284 BFGS: 4579 08:20:38 -160.896131 12.506888 BFGS: 4580 08:20:38 -160.892804 7.597895 BFGS: 4581 08:20:39 -160.910747 41.032582 BFGS: 4582 08:20:39 -160.688890 3.532593 BFGS: 4583 08:20:39 -160.892705 10.204899 BFGS: 4584 08:20:39 -160.892808 7.554374 BFGS: 4585 08:20:40 -160.911572 46.568837 BFGS: 4586 08:20:40 -160.682437 3.622604 BFGS: 4587 08:20:40 -160.888025 8.195758 BFGS: 4588 08:20:41 -160.892599 7.465526 BFGS: 4589 08:20:41 -160.912742 47.375313 BFGS: 4590 08:20:41 -160.679404 3.528935 BFGS: 4591 08:20:42 -160.879954 6.055451 BFGS: 4592 08:20:42 -160.892660 7.549147 Minimization stalled after 4593 steps. Maximum force component: 9.290577741872632 eV/Angstrom Maximum stress component: 0.7340181214615712 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.93725315 0.25 0.33135651] [0.56274685 0.75 0.83135651] [0.06274685 0.75 0.66864349] [0.43725315 0.25 0.16864349] [0.43725263 0.25 0.16864152] [0.06274737 0.75 0.66864152] [0.56274737 0.75 0.83135848] [0.93725263 0.25 0.33135848] [0.12783952 0.25 0.73499803] [0.37216048 0.75 0.23499803] [0.87216048 0.75 0.26500197] [0.62783952 0.25 0.76500197]] cellpar = Cell([[5.912001704853655, 1.7615692227131491e-34, 0.0], [1.232855373407765e-34, 1.9025967500337913, 0.0], [0.0, 0.0, 1.6336212091314466]]) forces = [[ 6.24071470e+00 -7.20422554e-29 -9.29057774e+00] [-6.24071470e+00 -1.85951417e-34 -9.29057774e+00] [-6.24071470e+00 -1.85951417e-34 9.29057774e+00] [ 6.24071470e+00 1.85951417e-34 9.29057774e+00] [-6.39901064e+00 -9.60567791e-29 -8.81424820e+00] [ 6.39901064e+00 1.90668081e-34 -8.81424820e+00] [ 6.39901064e+00 9.60567791e-29 8.81424820e+00] [-6.39901064e+00 -4.80284849e-29 8.81424820e+00] [-1.83568467e+00 1.20070189e-29 1.58694658e+00] [ 1.83568467e+00 -1.20070189e-29 1.58694658e+00] [ 1.83568467e+00 -1.20070189e-29 -1.58694658e+00] [-1.83568467e+00 6.00348208e-30 -1.58694658e+00]] stress = [7.34018121e-01 6.72008259e-01 3.99759343e-01 0.00000000e+00 0.00000000e+00 3.50231814e-32] energy per atom = -13.407721706929065 =============================================== ==== 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 08:20:52 -34.163888 2.014950 BFGS: 1 08:20:52 -34.425915 1.895208 BFGS: 2 08:20:52 -34.807181 1.643687 BFGS: 3 08:20:52 -35.138739 1.389744 BFGS: 4 08:20:52 -35.408466 1.228746 BFGS: 5 08:20:52 -35.605196 1.365604 BFGS: 6 08:20:52 -35.742018 1.356006 BFGS: 7 08:20:52 -35.890952 1.377821 BFGS: 8 08:20:52 -36.055650 1.546529 BFGS: 9 08:20:52 -36.229968 1.602545 BFGS: 10 08:20:53 -36.408665 1.609098 BFGS: 11 08:20:53 -36.579974 1.571207 BFGS: 12 08:20:53 -36.747907 1.452595 BFGS: 13 08:20:53 -36.911541 1.325445 BFGS: 14 08:20:53 -37.071457 1.206781 BFGS: 15 08:20:53 -37.224794 1.082777 BFGS: 16 08:20:53 -37.370186 0.944146 BFGS: 17 08:20:53 -37.506162 0.820646 BFGS: 18 08:20:53 -37.631870 0.781326 BFGS: 19 08:20:53 -37.745295 0.706474 BFGS: 20 08:20:53 -37.844360 0.579270 BFGS: 21 08:20:53 -37.927833 0.408737 BFGS: 22 08:20:53 -37.996096 0.462033 BFGS: 23 08:20:53 -38.057083 0.504112 BFGS: 24 08:20:53 -38.082099 0.375170 BFGS: 25 08:20:53 -38.097623 0.165500 BFGS: 26 08:20:54 -38.103864 0.178064 BFGS: 27 08:20:54 -38.107941 0.177382 BFGS: 28 08:20:54 -38.116927 0.190564 BFGS: 29 08:20:54 -38.128654 0.224612 BFGS: 30 08:20:54 -38.139784 0.287494 BFGS: 31 08:20:54 -38.148419 0.333406 BFGS: 32 08:20:54 -38.158101 0.339276 BFGS: 33 08:20:54 -38.184183 0.426265 BFGS: 34 08:20:54 -38.206937 0.432185 BFGS: 35 08:20:54 -38.229631 0.313807 BFGS: 36 08:20:54 -38.239827 0.134198 BFGS: 37 08:20:54 -38.242323 0.102955 BFGS: 38 08:20:54 -38.242823 0.093830 BFGS: 39 08:20:54 -38.243303 0.073276 BFGS: 40 08:20:54 -38.244044 0.036077 BFGS: 41 08:20:54 -38.244230 0.030688 BFGS: 42 08:20:54 -38.244351 0.032228 BFGS: 43 08:20:54 -38.244562 0.027362 BFGS: 44 08:20:54 -38.244723 0.015329 BFGS: 45 08:20:55 -38.244795 0.008472 BFGS: 46 08:20:55 -38.244807 0.007739 BFGS: 47 08:20:55 -38.244810 0.006635 BFGS: 48 08:20:55 -38.244814 0.004449 BFGS: 49 08:20:55 -38.244816 0.002022 BFGS: 50 08:20:55 -38.244817 0.000972 BFGS: 51 08:20:55 -38.244817 0.000864 BFGS: 52 08:20:55 -38.244817 0.000826 BFGS: 53 08:20:55 -38.244817 0.000642 BFGS: 54 08:20:55 -38.244817 0.000325 BFGS: 55 08:20:55 -38.244817 0.000095 BFGS: 56 08:20:55 -38.244817 0.000021 BFGS: 57 08:20:55 -38.244817 0.000003 BFGS: 58 08:20:55 -38.244817 0.000000 BFGS: 59 08:20:55 -38.244817 0.000000 Minimization converged after 59 steps. Maximum force component: 3.2108709874939523e-09 eV/Angstrom Maximum stress component: 2.2039394171743713e-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, 3.291975846057642e-35, 0.0], [1.009295304512239e-35, 3.9514653387237706, 0.0], [0.0, 0.0, 6.816691525178611]]) forces = [[ 1.53737161e-09 -6.08819634e-33 2.50620879e-10] [-1.53737161e-09 1.21763927e-32 2.50620879e-10] [-1.53737161e-09 -1.21763927e-32 -2.50620879e-10] [ 1.53737161e-09 -1.06543436e-32 -2.50620879e-10] [ 2.60994535e-09 4.87055707e-32 3.61460578e-10] [-2.60994535e-09 7.15363069e-32 3.61460578e-10] [-2.60994535e-09 4.87055707e-32 -3.61460578e-10] [ 2.60994535e-09 4.87055707e-32 -3.61460578e-10] [-3.21087099e-09 -6.69701597e-32 1.58181001e-09] [ 3.21087099e-09 4.87055707e-32 1.58181001e-09] [ 3.21087099e-09 4.87055707e-32 -1.58181001e-09] [-3.21087099e-09 -4.87055707e-32 -1.58181001e-09]] stress = [-5.38145167e-11 -2.20393942e-10 -8.63904504e-11 0.00000000e+00 0.00000000e+00 -1.04661434e-33] energy per atom = -3.1870681210891543 =============================================== 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