element(s): ['O', 'Ti'] AFLOW prototype label: A11B6_mC68_12_11i_6i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'z9', 'x10', 'z10', 'x11', 'z11', 'x12', 'z12', 'x13', 'z13', 'x14', 'z14', 'x15', 'z15', 'x16', 'z16', 'x17', 'z17'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2415', '0.37696626', '2.274491', '113.7336', '0.075664135', '0.96858081', '0.34532764', '0.12387618', '0.50480131', '0.29806326', '0.49177878', '0.44522583', '0.80298895', '0.48216759', '0.77351832', '0.61699666', '0.07417085', '0.65196614', '0.78639859', '0.72631965', '0.88954321', '0.85570463', '0.10254777', '0.78603577', '0.32384031', '0.93421848', '0.10194622', '0.88606025', '0.94467547', '0.70163366', '0.6164131', '0.64612053', '0.6652839', '0.52451857', '0.30457756', '0.20494614', '0.13131574', '0.059847637'] model name: Sim_LAMMPS_MEAM_ZhangTrinkle_2016_TiO__SM_513612626462_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0.07566413 0. 0.96858081] [0.34532764 0. 0.12387618] [0.50480131 0. 0.29806326] [0.49177878 0. 0.44522583] [0.80298895 0. 0.48216759] [0.77351832 0. 0.61699666] [0.07417085 0. 0.65196614] [0.78639859 0. 0.72631965] [0.88954321 0. 0.85570463] [0.10254777 0. 0.78603577] [0.32384031 0. 0.93421848] [0.10194622 0. 0.88606025] [0.94467547 0. 0.70163366] [0.6164131 0. 0.64612053] [0.6652839 0. 0.52451857] [0.30457756 0. 0.20494614] [0.13131574 0. 0.05984764]] spacegroup = 12 cell = [[10.2415, 0, 0], [0, 3.8607, 0], [-9.3755586351935, 0, 21.324133134035]] ========================================= Step Time Energy fmax BFGS: 0 17:36:03 -332.315900 12.500241 BFGS: 1 17:36:03 -345.198497 8.629384 BFGS: 2 17:36:03 -358.948249 9.568639 BFGS: 3 17:36:03 -369.434512 9.919531 BFGS: 4 17:36:04 -377.533145 12.211525 BFGS: 5 17:36:04 -380.306001 8.889423 BFGS: 6 17:36:04 -382.039706 2.225282 BFGS: 7 17:36:05 -383.904442 2.355429 BFGS: 8 17:36:05 -385.276564 2.485674 BFGS: 9 17:36:05 -386.375015 2.604542 BFGS: 10 17:36:05 -387.257853 2.717913 BFGS: 11 17:36:06 -388.031732 2.789268 BFGS: 12 17:36:06 -388.769156 2.839621 BFGS: 13 17:36:06 -389.472089 2.878492 BFGS: 14 17:36:07 -390.131768 2.901780 BFGS: 15 17:36:07 -390.749536 2.932996 BFGS: 16 17:36:07 -391.323087 2.963390 BFGS: 17 17:36:07 -391.855359 2.988502 BFGS: 18 17:36:08 -392.356912 3.004275 BFGS: 19 17:36:08 -392.836799 3.009340 BFGS: 20 17:36:08 -393.303276 3.003458 BFGS: 21 17:36:08 -393.760898 2.990076 BFGS: 22 17:36:09 -394.212013 2.984151 BFGS: 23 17:36:09 -394.656121 2.975383 BFGS: 24 17:36:09 -395.094712 2.959713 BFGS: 25 17:36:10 -395.528516 2.938930 BFGS: 26 17:36:10 -395.956941 2.917096 BFGS: 27 17:36:10 -396.376160 2.893741 BFGS: 28 17:36:10 -396.787618 2.867523 BFGS: 29 17:36:11 -397.191418 2.837693 BFGS: 30 17:36:11 -397.586897 2.809389 BFGS: 31 17:36:11 -397.971689 2.780269 BFGS: 32 17:36:12 -398.346064 2.750205 BFGS: 33 17:36:12 -398.710716 2.718418 BFGS: 34 17:36:12 -399.066832 2.689629 BFGS: 35 17:36:12 -399.416327 2.664101 BFGS: 36 17:36:13 -399.759928 2.638367 BFGS: 37 17:36:13 -400.098598 2.612843 BFGS: 38 17:36:13 -400.433227 2.588246 BFGS: 39 17:36:13 -400.764459 2.565193 BFGS: 40 17:36:14 -401.092765 2.542612 BFGS: 41 17:36:14 -401.418710 2.520328 BFGS: 42 17:36:14 -401.742727 2.498329 BFGS: 43 17:36:14 -402.065033 2.476346 BFGS: 44 17:36:15 -402.385746 2.454255 BFGS: 45 17:36:15 -402.704974 2.432008 BFGS: 46 17:36:15 -403.022766 2.408893 BFGS: 47 17:36:16 -403.339134 2.385157 BFGS: 48 17:36:16 -403.654039 2.360654 BFGS: 49 17:36:16 -403.966784 2.335239 BFGS: 50 17:36:16 -404.276184 2.310242 BFGS: 51 17:36:17 -404.581272 2.290755 BFGS: 52 17:36:17 -404.881641 2.271676 BFGS: 53 17:36:17 -405.175939 2.253786 BFGS: 54 17:36:18 -405.459738 2.249263 BFGS: 55 17:36:18 -405.726901 2.241038 BFGS: 56 17:36:18 -405.982711 2.227511 BFGS: 57 17:36:18 -406.230559 2.210851 BFGS: 58 17:36:19 -406.472166 2.192233 BFGS: 59 17:36:19 -406.708614 2.172707 BFGS: 60 17:36:19 -406.940663 2.152350 BFGS: 61 17:36:19 -407.168860 2.131357 BFGS: 62 17:36:20 -407.393623 2.109948 BFGS: 63 17:36:20 -407.615303 2.088846 BFGS: 64 17:36:20 -407.834125 2.067663 BFGS: 65 17:36:21 -408.050297 2.046401 BFGS: 66 17:36:21 -408.264177 2.027202 BFGS: 67 17:36:21 -408.476275 2.009206 BFGS: 68 17:36:21 -408.686422 1.991262 BFGS: 69 17:36:22 -408.894713 1.973584 BFGS: 70 17:36:22 -409.101328 1.956840 BFGS: 71 17:36:22 -409.306312 1.939642 BFGS: 72 17:36:23 -409.509862 1.922136 BFGS: 73 17:36:23 -409.712101 1.904395 BFGS: 74 17:36:23 -409.913113 1.886541 BFGS: 75 17:36:23 -410.112976 1.868741 BFGS: 76 17:36:24 -410.311743 1.851025 BFGS: 77 17:36:24 -410.509482 1.832573 BFGS: 78 17:36:24 -410.706458 1.814215 BFGS: 79 17:36:25 -410.902721 1.795826 BFGS: 80 17:36:25 -411.098390 1.777447 BFGS: 81 17:36:25 -411.293634 1.759062 BFGS: 82 17:36:26 -411.488581 1.740534 BFGS: 83 17:36:26 -411.683398 1.721972 BFGS: 84 17:36:26 -411.878240 1.703418 BFGS: 85 17:36:27 -412.073268 1.684876 BFGS: 86 17:36:27 -412.268600 1.666319 BFGS: 87 17:36:27 -412.464110 1.649611 BFGS: 88 17:36:27 -412.659714 1.633210 BFGS: 89 17:36:28 -412.855063 1.616787 BFGS: 90 17:36:28 -413.049644 1.600633 BFGS: 91 17:36:28 -413.242974 1.586574 BFGS: 92 17:36:29 -413.435177 1.573280 BFGS: 93 17:36:29 -413.625945 1.560354 BFGS: 94 17:36:29 -413.815338 1.553485 BFGS: 95 17:36:30 -414.003845 1.549514 BFGS: 96 17:36:30 -414.191680 1.551614 BFGS: 97 17:36:30 -414.378946 1.553505 BFGS: 98 17:36:31 -414.565815 1.555343 BFGS: 99 17:36:31 -414.752233 1.557020 BFGS: 100 17:36:31 -414.938118 1.558985 BFGS: 101 17:36:32 -415.123398 1.560649 BFGS: 102 17:36:32 -415.307941 1.561694 BFGS: 103 17:36:33 -415.491741 1.562737 BFGS: 104 17:36:33 -415.674940 1.563068 BFGS: 105 17:36:33 -415.857499 1.562427 BFGS: 106 17:36:34 -416.039310 1.561474 BFGS: 107 17:36:34 -416.220255 1.560520 BFGS: 108 17:36:34 -416.400062 1.559071 BFGS: 109 17:36:35 -416.578659 1.558101 BFGS: 110 17:36:35 -416.755962 1.556401 BFGS: 111 17:36:35 -416.931803 1.554222 BFGS: 112 17:36:36 -417.106927 1.553894 BFGS: 113 17:36:36 -417.282530 1.559379 BFGS: 114 17:36:37 -417.458462 1.581268 BFGS: 115 17:36:37 -417.634468 1.602831 BFGS: 116 17:36:37 -417.810365 1.623981 BFGS: 117 17:36:38 -417.985999 1.644682 BFGS: 118 17:36:38 -418.161231 1.664845 BFGS: 119 17:36:39 -418.335914 1.684447 BFGS: 120 17:36:39 -418.510070 1.703707 BFGS: 121 17:36:39 -418.683470 1.722457 BFGS: 122 17:36:39 -418.855929 1.740694 BFGS: 123 17:36:40 -419.027246 1.758389 BFGS: 124 17:36:40 -419.197257 1.775450 BFGS: 125 17:36:40 -419.365823 1.791963 BFGS: 126 17:36:41 -419.532836 1.807998 BFGS: 127 17:36:41 -419.698288 1.823720 BFGS: 128 17:36:41 -419.861985 1.838950 BFGS: 129 17:36:42 -420.023586 1.853416 BFGS: 130 17:36:42 -420.182962 1.867063 BFGS: 131 17:36:43 -420.340161 1.879997 BFGS: 132 17:36:43 -420.495250 1.892325 BFGS: 133 17:36:43 -420.648059 1.904309 BFGS: 134 17:36:44 -420.798639 1.915905 BFGS: 135 17:36:44 -420.947007 1.926982 BFGS: 136 17:36:44 -421.093242 1.937471 BFGS: 137 17:36:45 -421.237713 1.946948 BFGS: 138 17:36:45 -421.380391 1.955043 BFGS: 139 17:36:46 -421.521452 1.962290 BFGS: 140 17:36:46 -421.660903 1.968651 BFGS: 141 17:36:46 -421.798763 1.974124 BFGS: 142 17:36:47 -421.935038 1.978666 BFGS: 143 17:36:47 -422.069690 1.982269 BFGS: 144 17:36:47 -422.202691 1.984926 BFGS: 145 17:36:48 -422.334331 1.986397 BFGS: 146 17:36:48 -422.464730 1.985883 BFGS: 147 17:36:49 -422.593972 1.983485 BFGS: 148 17:36:49 -422.722149 1.979757 BFGS: 149 17:36:50 -422.849337 1.974490 BFGS: 150 17:36:50 -422.975469 1.967433 BFGS: 151 17:36:50 -423.100538 1.958504 BFGS: 152 17:36:51 -423.224582 1.947600 BFGS: 153 17:36:51 -423.347547 1.934798 BFGS: 154 17:36:52 -423.469237 1.920258 BFGS: 155 17:36:52 -423.589685 1.903882 BFGS: 156 17:36:52 -423.708839 1.885378 BFGS: 157 17:36:53 -423.826613 1.864521 BFGS: 158 17:36:53 -423.942910 1.841234 BFGS: 159 17:36:54 -424.057640 1.816033 BFGS: 160 17:36:54 -424.170736 1.789038 BFGS: 161 17:36:55 -424.282123 1.759422 BFGS: 162 17:36:55 -424.391679 1.724566 BFGS: 163 17:36:55 -424.499269 1.685382 BFGS: 164 17:36:56 -424.604873 1.641598 BFGS: 165 17:36:56 -424.708647 1.593388 BFGS: 166 17:36:57 -424.810340 1.540336 BFGS: 167 17:36:57 -424.909717 1.483006 BFGS: 168 17:36:58 -425.006926 1.423678 BFGS: 169 17:36:58 -425.101989 1.360373 BFGS: 170 17:36:58 -425.194871 1.293226 BFGS: 171 17:36:59 -425.285530 1.220229 BFGS: 172 17:36:59 -425.373917 1.143630 BFGS: 173 17:37:00 -425.460263 1.131167 BFGS: 174 17:37:00 -425.544695 1.133846 BFGS: 175 17:37:00 -425.627585 1.134633 BFGS: 176 17:37:01 -425.708973 1.133745 BFGS: 177 17:37:01 -425.787717 1.132224 BFGS: 178 17:37:02 -425.864703 1.129465 BFGS: 179 17:37:02 -425.940865 1.126315 BFGS: 180 17:37:03 -426.016518 1.123068 BFGS: 181 17:37:03 -426.092262 1.119655 BFGS: 182 17:37:04 -426.168333 1.116187 BFGS: 183 17:37:04 -426.244982 1.112208 BFGS: 184 17:37:05 -426.322376 1.107461 BFGS: 185 17:37:05 -426.400244 1.103580 BFGS: 186 17:37:05 -426.478788 1.099870 BFGS: 187 17:37:06 -426.557742 1.093439 BFGS: 188 17:37:06 -426.636906 1.086908 BFGS: 189 17:37:07 -426.716199 1.080198 BFGS: 190 17:37:07 -426.795745 1.073183 BFGS: 191 17:37:07 -426.875572 1.066240 BFGS: 192 17:37:08 -426.955132 1.059506 BFGS: 193 17:37:08 -427.034017 1.087639 BFGS: 194 17:37:09 -427.112342 1.122052 BFGS: 195 17:37:09 -427.190509 1.156566 BFGS: 196 17:37:10 -427.268632 1.190513 BFGS: 197 17:37:10 -427.347222 1.224278 BFGS: 198 17:37:10 -427.426020 1.258215 BFGS: 199 17:37:11 -427.505030 1.292172 BFGS: 200 17:37:11 -427.584247 1.325627 BFGS: 201 17:37:12 -427.663708 1.358421 BFGS: 202 17:37:12 -427.743289 1.393112 BFGS: 203 17:37:13 -427.823046 1.428121 BFGS: 204 17:37:13 -427.903516 1.458652 BFGS: 205 17:37:14 -427.984591 1.487012 BFGS: 206 17:37:14 -428.066542 1.511192 BFGS: 207 17:37:15 -428.149248 1.534337 BFGS: 208 17:37:15 -428.233007 1.555542 BFGS: 209 17:37:15 -428.317941 1.574936 BFGS: 210 17:37:16 -428.404116 1.593701 BFGS: 211 17:37:17 -428.491749 1.611898 BFGS: 212 17:37:17 -428.581613 1.627798 BFGS: 213 17:37:17 -428.674206 1.640673 BFGS: 214 17:37:18 -428.769731 1.650387 BFGS: 215 17:37:18 -428.868400 1.656803 BFGS: 216 17:37:19 -428.970429 1.660376 BFGS: 217 17:37:19 -429.076002 1.661591 BFGS: 218 17:37:19 -429.183804 1.658076 BFGS: 219 17:37:20 -429.292452 1.651287 BFGS: 220 17:37:20 -429.402063 1.641327 BFGS: 221 17:37:20 -429.512706 1.628220 BFGS: 222 17:37:21 -429.624379 1.612033 BFGS: 223 17:37:21 -429.736958 1.592848 BFGS: 224 17:37:22 -429.850315 1.570900 BFGS: 225 17:37:22 -429.963280 1.511379 BFGS: 226 17:37:23 -430.076925 1.453547 BFGS: 227 17:37:23 -430.192268 1.399586 BFGS: 228 17:37:23 -430.302044 1.305980 BFGS: 229 17:37:24 -430.434220 1.245209 BFGS: 230 17:37:24 -430.573864 1.264135 BFGS: 231 17:37:25 -430.714326 1.270049 BFGS: 232 17:37:25 -430.852566 1.248952 BFGS: 233 17:37:26 -430.987612 1.213785 BFGS: 234 17:37:26 -431.112696 1.174984 BFGS: 235 17:37:26 -431.226682 1.138045 BFGS: 236 17:37:27 -431.331670 1.104893 BFGS: 237 17:37:27 -431.429440 1.076335 BFGS: 238 17:37:28 -431.521130 1.051872 BFGS: 239 17:37:28 -431.607810 1.029113 BFGS: 240 17:37:29 -431.690561 1.007821 BFGS: 241 17:37:29 -431.770301 0.991254 BFGS: 242 17:37:29 -431.847706 0.979224 BFGS: 243 17:37:30 -431.923166 0.966517 BFGS: 244 17:37:30 -431.997165 0.951242 BFGS: 245 17:37:31 -432.069911 0.937516 BFGS: 246 17:37:31 -432.141306 0.902040 BFGS: 247 17:37:32 -432.210511 0.868898 BFGS: 248 17:37:32 -432.281038 0.852903 BFGS: 249 17:37:32 -432.351333 0.836821 BFGS: 250 17:37:33 -432.421290 0.819405 BFGS: 251 17:37:33 -432.491081 0.800830 BFGS: 252 17:37:34 -432.560883 0.788771 BFGS: 253 17:37:34 -432.630796 0.796928 BFGS: 254 17:37:34 -432.701042 0.803853 BFGS: 255 17:37:35 -432.768291 0.825277 BFGS: 256 17:37:35 -432.840572 0.823083 BFGS: 257 17:37:36 -432.913171 0.827361 BFGS: 258 17:37:36 -432.987077 0.831816 BFGS: 259 17:37:36 -433.062484 0.835498 BFGS: 260 17:37:37 -433.139954 0.837298 BFGS: 261 17:37:37 -433.219762 0.837182 BFGS: 262 17:37:38 -433.302216 0.835101 BFGS: 263 17:37:38 -433.388585 0.831416 BFGS: 264 17:37:39 -433.474681 0.829036 BFGS: 265 17:37:39 -433.557729 0.830351 BFGS: 266 17:37:39 -433.639433 0.831824 BFGS: 267 17:37:40 -433.721496 0.834317 BFGS: 268 17:37:40 -433.801690 0.840009 BFGS: 269 17:37:41 -433.881309 0.848832 BFGS: 270 17:37:41 -433.960926 0.857544 BFGS: 271 17:37:41 -434.040103 0.866024 BFGS: 272 17:37:42 -434.119196 0.874391 BFGS: 273 17:37:42 -434.199732 0.913772 BFGS: 274 17:37:43 -434.288633 0.954514 BFGS: 275 17:37:43 -434.383554 0.996304 BFGS: 276 17:37:44 -434.481235 1.039014 BFGS: 277 17:37:44 -434.576791 1.082423 BFGS: 278 17:37:44 -434.668678 1.135498 BFGS: 279 17:37:45 -434.758471 1.220611 BFGS: 280 17:37:45 -434.881425 1.262260 BFGS: 281 17:37:46 -434.986795 1.358508 BFGS: 282 17:37:46 -435.087846 1.456400 BFGS: 283 17:37:46 -435.186689 1.553385 BFGS: 284 17:37:47 -435.284274 1.648675 BFGS: 285 17:37:47 -435.381232 1.741413 BFGS: 286 17:37:48 -435.477879 1.830773 BFGS: 287 17:37:48 -435.574469 1.916091 BFGS: 288 17:37:48 -435.670883 1.996667 BFGS: 289 17:37:49 -435.767479 2.071973 BFGS: 290 17:37:49 -435.864585 2.141860 BFGS: 291 17:37:50 -435.962251 2.204223 BFGS: 292 17:37:50 -436.061062 2.259236 BFGS: 293 17:37:51 -436.161268 2.304847 BFGS: 294 17:37:51 -436.259985 2.341969 BFGS: 295 17:37:51 -436.361152 2.367750 BFGS: 296 17:37:52 -436.465279 2.387629 BFGS: 297 17:37:52 -436.572365 2.402209 BFGS: 298 17:37:53 -436.682076 2.412094 BFGS: 299 17:37:53 -436.795151 2.418315 BFGS: 300 17:37:54 -436.911828 2.422207 BFGS: 301 17:37:54 -437.031608 2.423432 BFGS: 302 17:37:55 -437.154658 2.421997 BFGS: 303 17:37:55 -437.281082 2.418612 BFGS: 304 17:37:55 -437.410752 2.413491 BFGS: 305 17:37:56 -437.543452 2.406981 BFGS: 306 17:37:56 -437.678881 2.399476 BFGS: 307 17:37:57 -437.816888 2.390718 BFGS: 308 17:37:57 -437.957361 2.388826 BFGS: 309 17:37:57 -438.100079 2.392694 BFGS: 310 17:37:58 -438.244880 2.396691 BFGS: 311 17:37:59 -438.391724 2.401588 BFGS: 312 17:37:59 -438.540017 2.408346 BFGS: 313 17:38:00 -438.690262 2.403991 BFGS: 314 17:38:00 -438.841903 2.388245 BFGS: 315 17:38:00 -438.995484 2.376227 BFGS: 316 17:38:01 -439.151193 2.368670 BFGS: 317 17:38:01 -439.309310 2.363590 BFGS: 318 17:38:02 -439.470359 2.361007 BFGS: 319 17:38:02 -439.634735 2.360975 BFGS: 320 17:38:03 -439.802095 2.364028 BFGS: 321 17:38:03 -439.972144 2.371353 BFGS: 322 17:38:04 -440.144838 2.381343 BFGS: 323 17:38:04 -440.320039 2.393410 BFGS: 324 17:38:05 -440.497502 2.400601 BFGS: 325 17:38:05 -440.677175 2.405983 BFGS: 326 17:38:06 -440.859450 2.409072 BFGS: 327 17:38:06 -441.044496 2.409051 BFGS: 328 17:38:07 -441.232216 2.419903 BFGS: 329 17:38:07 -441.422666 2.463137 BFGS: 330 17:38:08 -441.616113 2.504447 BFGS: 331 17:38:08 -441.813057 2.543492 BFGS: 332 17:38:09 -442.014179 2.580162 BFGS: 333 17:38:09 -442.218557 2.615270 BFGS: 334 17:38:10 -442.423856 2.650029 BFGS: 335 17:38:10 -442.629458 2.684350 BFGS: 336 17:38:11 -442.836935 2.718450 BFGS: 337 17:38:12 -443.046195 2.752122 BFGS: 338 17:38:12 -443.256847 2.784698 BFGS: 339 17:38:13 -443.468756 2.815996 BFGS: 340 17:38:14 -443.682225 2.839331 BFGS: 341 17:38:14 -443.897183 2.860907 BFGS: 342 17:38:14 -444.113943 2.880420 BFGS: 343 17:38:15 -444.333327 2.897021 BFGS: 344 17:38:16 -444.556245 2.909333 BFGS: 345 17:38:16 -444.784401 2.917650 BFGS: 346 17:38:17 -445.020144 2.921831 BFGS: 347 17:38:17 -445.266654 2.921051 BFGS: 348 17:38:18 -445.528195 2.914423 BFGS: 349 17:38:18 -445.806203 2.901630 BFGS: 350 17:38:19 -446.103760 2.877809 BFGS: 351 17:38:19 -446.424447 2.842882 BFGS: 352 17:38:20 -446.771104 2.797637 BFGS: 353 17:38:20 -447.146402 2.740346 BFGS: 354 17:38:21 -447.548924 2.667909 BFGS: 355 17:38:21 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9899 18:19:51 -459.172765 0.888460 BFGS: 9900 18:19:51 -459.168358 0.565281 BFGS: 9901 18:19:51 -459.176820 3.044824 BFGS: 9902 18:19:51 -459.164285 0.491685 BFGS: 9903 18:19:52 -459.172766 0.888589 BFGS: 9904 18:19:52 -459.168360 0.565349 BFGS: 9905 18:19:52 -459.176820 3.045501 BFGS: 9906 18:19:53 -459.164285 0.491681 BFGS: 9907 18:19:53 -459.172766 0.888541 BFGS: 9908 18:19:53 -459.168360 0.565339 BFGS: 9909 18:19:53 -459.176820 3.045593 BFGS: 9910 18:19:54 -459.164285 0.491679 BFGS: 9911 18:19:54 -459.172766 0.888529 BFGS: 9912 18:19:54 -459.168359 0.565313 BFGS: 9913 18:19:54 -459.176820 3.045068 BFGS: 9914 18:19:54 -459.164284 0.491671 BFGS: 9915 18:19:55 -459.172766 0.888511 BFGS: 9916 18:19:55 -459.168358 0.565294 BFGS: 9917 18:19:55 -459.176820 3.044764 BFGS: 9918 18:19:55 -459.164285 0.491677 BFGS: 9919 18:19:56 -459.172766 0.888553 BFGS: 9920 18:19:56 -459.168359 0.565300 BFGS: 9921 18:19:56 -459.176819 3.044634 BFGS: 9922 18:19:56 -459.164284 0.491676 BFGS: 9923 18:19:57 -459.172766 0.888548 BFGS: 9924 18:19:57 -459.168359 0.565329 BFGS: 9925 18:19:57 -459.176820 3.045304 BFGS: 9926 18:19:57 -459.164284 0.491675 BFGS: 9927 18:19:57 -459.172766 0.888520 BFGS: 9928 18:19:58 -459.168360 0.565347 BFGS: 9929 18:19:58 -459.176820 3.045903 BFGS: 9930 18:19:58 -459.164284 0.491677 BFGS: 9931 18:19:58 -459.172766 0.888506 BFGS: 9932 18:19:59 -459.168361 0.565391 BFGS: 9933 18:19:59 -459.176821 3.046967 BFGS: 9934 18:19:59 -459.164283 0.491665 BFGS: 9935 18:19:59 -459.172765 0.888408 BFGS: 9936 18:19:59 -459.168360 0.565356 BFGS: 9937 18:20:00 -459.176821 3.046820 BFGS: 9938 18:20:00 -459.164285 0.491684 BFGS: 9939 18:20:00 -459.172766 0.888511 BFGS: 9940 18:20:00 -459.168360 0.565350 BFGS: 9941 18:20:00 -459.176820 3.046017 BFGS: 9942 18:20:00 -459.164284 0.491677 BFGS: 9943 18:20:01 -459.172766 0.888503 BFGS: 9944 18:20:01 -459.168360 0.565364 BFGS: 9945 18:20:01 -459.176820 3.046382 BFGS: 9946 18:20:01 -459.164284 0.491671 BFGS: 9947 18:20:01 -459.172765 0.888460 BFGS: 9948 18:20:02 -459.168359 0.565328 BFGS: 9949 18:20:02 -459.176820 3.045877 BFGS: 9950 18:20:02 -459.164285 0.491683 BFGS: 9951 18:20:02 -459.172766 0.888537 BFGS: 9952 18:20:02 -459.168359 0.565326 BFGS: 9953 18:20:02 -459.176820 3.045312 BFGS: 9954 18:20:03 -459.164285 0.491682 BFGS: 9955 18:20:03 -459.172766 0.888553 BFGS: 9956 18:20:03 -459.168359 0.565328 BFGS: 9957 18:20:03 -459.176820 3.045268 BFGS: 9958 18:20:03 -459.164285 0.491681 BFGS: 9959 18:20:04 -459.172766 0.888548 BFGS: 9960 18:20:04 -459.168361 0.565382 BFGS: 9961 18:20:04 -459.176820 3.046504 BFGS: 9962 18:20:04 -459.164284 0.491675 BFGS: 9963 18:20:04 -459.172765 0.888475 BFGS: 9964 18:20:05 -459.168359 0.565329 BFGS: 9965 18:20:05 -459.176820 3.045799 BFGS: 9966 18:20:05 -459.164284 0.491677 BFGS: 9967 18:20:05 -459.172766 0.888510 BFGS: 9968 18:20:05 -459.168358 0.565271 BFGS: 9969 18:20:06 -459.176819 3.044273 BFGS: 9970 18:20:06 -459.164285 0.491686 BFGS: 9971 18:20:06 -459.172766 0.888612 BFGS: 9972 18:20:06 -459.168358 0.565286 BFGS: 9973 18:20:06 -459.176819 3.043965 BFGS: 9974 18:20:07 -459.164285 0.491687 BFGS: 9975 18:20:07 -459.172766 0.888627 BFGS: 9976 18:20:07 -459.168360 0.565344 BFGS: 9977 18:20:07 -459.176820 3.045143 BFGS: 9978 18:20:07 -459.164285 0.491681 BFGS: 9979 18:20:08 -459.172766 0.888554 BFGS: 9980 18:20:08 -459.168360 0.565339 BFGS: 9981 18:20:08 -459.176820 3.045506 BFGS: 9982 18:20:08 -459.164285 0.491681 BFGS: 9983 18:20:08 -459.172766 0.888543 BFGS: 9984 18:20:08 -459.168359 0.565311 BFGS: 9985 18:20:09 -459.176820 3.044956 BFGS: 9986 18:20:09 -459.164285 0.491686 BFGS: 9987 18:20:09 -459.172766 0.888586 BFGS: 9988 18:20:09 -459.168360 0.565342 BFGS: 9989 18:20:09 -459.176820 3.045384 BFGS: 9990 18:20:10 -459.164285 0.491680 BFGS: 9991 18:20:10 -459.172766 0.888538 BFGS: 9992 18:20:10 -459.168360 0.565351 BFGS: 9993 18:20:10 -459.176820 3.045901 BFGS: 9994 18:20:10 -459.164286 0.491691 BFGS: 9995 18:20:10 -459.172766 0.888579 BFGS: 9996 18:20:11 -459.168359 0.565305 BFGS: 9997 18:20:11 -459.176819 3.044614 BFGS: 9998 18:20:11 -459.164285 0.491680 BFGS: 9999 18:20:11 -459.172766 0.888567 BFGS: 10000 18:20:11 -459.168358 0.565294 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.4666849377523883 eV/Angstrom Maximum stress component: 0.003207983241333743 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[2.14091204e-01 3.55210391e-25 1.43703224e-02] [7.85908796e-01 6.83272387e-25 9.85629678e-01] [7.14091204e-01 5.00000000e-01 1.43703224e-02] [2.85908796e-01 5.00000000e-01 9.85629678e-01] [3.61663650e-01 3.40481338e-25 1.30057233e-01] [6.38336350e-01 0.00000000e+00 8.69942767e-01] [8.61663650e-01 5.00000000e-01 1.30057233e-01] [1.38336350e-01 5.00000000e-01 8.69942767e-01] [4.20717922e-01 0.00000000e+00 2.74420733e-01] [5.79282078e-01 1.12508688e-25 7.25579267e-01] [9.20717922e-01 5.00000000e-01 2.74420733e-01] [7.92820782e-02 5.00000000e-01 7.25579267e-01] [4.64888942e-01 2.74727914e-31 4.22767606e-01] [5.35111058e-01 0.00000000e+00 5.77232394e-01] [9.64888942e-01 5.00000000e-01 4.22767606e-01] [3.51110579e-02 5.00000000e-01 5.77232394e-01] [8.16702355e-01 7.89448028e-31 4.77355463e-01] [1.83297645e-01 0.00000000e+00 5.22644537e-01] [3.16702355e-01 5.00000000e-01 4.77355463e-01] [6.83297645e-01 5.00000000e-01 5.22644537e-01] [8.80084537e-01 0.00000000e+00 6.34879290e-01] [1.19915463e-01 5.52613620e-32 3.65120710e-01] [3.80084537e-01 5.00000000e-01 6.34879290e-01] [6.19915463e-01 5.00000000e-01 3.65120710e-01] [2.24047924e-01 0.00000000e+00 6.76906054e-01] [7.75952076e-01 0.00000000e+00 3.23093946e-01] [7.24047924e-01 5.00000000e-01 6.76906054e-01] [2.75952076e-01 5.00000000e-01 3.23093946e-01] [9.36422919e-01 0.00000000e+00 7.79785526e-01] [6.35770809e-02 7.73659068e-32 2.20214474e-01] [4.36422919e-01 5.00000000e-01 7.79785526e-01] [5.63577081e-01 5.00000000e-01 2.20214474e-01] [9.89749888e-01 0.00000000e+00 9.15344616e-01] [1.02501119e-02 6.71030824e-32 8.46553836e-02] [4.89749888e-01 5.00000000e-01 9.15344616e-01] [5.10250112e-01 5.00000000e-01 8.46553836e-02] [2.91834693e-01 4.07355183e-31 8.30569844e-01] [7.08165307e-01 1.16838308e-31 1.69430156e-01] [7.91834693e-01 5.00000000e-01 8.30569844e-01] [2.08165307e-01 5.00000000e-01 1.69430156e-01] [3.68901723e-01 3.78935054e-32 9.67056708e-01] [6.31098277e-01 0.00000000e+00 3.29432920e-02] [8.68901723e-01 5.00000000e-01 9.67056708e-01] [1.31098277e-01 5.00000000e-01 3.29432920e-02] [1.70945610e-01 1.73678566e-31 8.78419287e-01] [8.29054390e-01 2.06835383e-31 1.21580713e-01] [6.70945610e-01 5.00000000e-01 8.78419287e-01] [3.29054390e-01 5.00000000e-01 1.21580713e-01] [9.85631195e-02 0.00000000e+00 7.44487853e-01] [9.01436881e-01 0.00000000e+00 2.55512147e-01] [5.98563119e-01 5.00000000e-01 7.44487853e-01] [4.01436881e-01 5.00000000e-01 2.55512147e-01] [7.22601958e-01 1.04207140e-31 6.78123227e-01] [2.77398042e-01 3.47357132e-32 3.21876773e-01] [2.22601958e-01 5.00000000e-01 6.78123227e-01] [7.77398042e-01 5.00000000e-01 3.21876773e-01] [6.78701071e-01 4.42090896e-32 5.25431570e-01] [3.21298929e-01 1.98940903e-31 4.74568430e-01] [1.78701071e-01 5.00000000e-01 5.25431570e-01] [8.21298929e-01 5.00000000e-01 4.74568430e-01] [2.23958871e-01 3.39462652e-32 1.71727137e-01] [7.76041129e-01 3.75777261e-31 8.28272863e-01] [7.23958871e-01 5.00000000e-01 1.71727137e-01] [2.76041129e-01 5.00000000e-01 8.28272863e-01] [2.24676367e-01 3.94724014e-33 1.71766850e-01] [7.75323633e-01 5.49455828e-31 8.28233150e-01] [7.24676367e-01 5.00000000e-01 1.71766850e-01] [2.75323633e-01 5.00000000e-01 8.28233150e-01]] cellpar = Cell([[8.929184063654608, 2.064413960286344e-18, -0.6203581448055031], [-1.268116312134269e-16, 3.903344869643643, -2.872248082969122e-17], [-7.892874544158361, -1.1184409247010135e-16, 18.063281004321503]]) forces = [[-1.80169052e-03 -1.00790876e-19 1.61046317e-02] [ 1.80169052e-03 1.00790876e-19 -1.61046317e-02] [-1.80169052e-03 -1.00790876e-19 1.61046317e-02] [ 1.80169052e-03 1.00790876e-19 -1.61046317e-02] [-2.38891545e-02 7.37612188e-20 -1.09622560e-02] [ 2.38891545e-02 -7.37612188e-20 1.09622560e-02] [-2.38891545e-02 7.37612188e-20 -1.09622560e-02] [ 2.38891545e-02 -7.37612188e-20 1.09622560e-02] [ 4.90018030e-02 1.01647194e-19 -1.77829299e-02] [-4.90018030e-02 -1.01647194e-19 1.77829299e-02] [ 4.90018030e-02 1.01647194e-19 -1.77829299e-02] [-4.90018030e-02 -1.01647194e-19 1.77829299e-02] [-2.91206626e-02 -9.15428474e-20 1.55248375e-02] [ 2.91206626e-02 9.15428474e-20 -1.55248375e-02] [-2.91206626e-02 -9.15428474e-20 1.55248375e-02] [ 2.91206626e-02 9.15428474e-20 -1.55248375e-02] [ 4.49605193e-02 8.11176553e-20 -1.43826308e-02] [-4.49605193e-02 -8.11176553e-20 1.43826308e-02] [ 4.49605193e-02 8.11176553e-20 -1.43826308e-02] [-4.49605193e-02 -8.11176553e-20 1.43826308e-02] [-1.77808800e-02 5.58525739e-20 -8.31077406e-03] [ 1.77808800e-02 -5.58525739e-20 8.31077406e-03] [-1.77808800e-02 5.58525739e-20 -8.31077406e-03] [ 1.77808800e-02 -5.58525739e-20 8.31077406e-03] [-2.44910684e-03 -1.59320196e-19 2.54435716e-02] [ 2.44910684e-03 1.59320196e-19 -2.54435716e-02] [-2.44910684e-03 -1.59320196e-19 2.54435716e-02] [ 2.44910684e-03 1.59320196e-19 -2.54435716e-02] [ 2.00375045e-02 9.27642935e-20 -1.54225537e-02] [-2.00375045e-02 -9.27642935e-20 1.54225537e-02] [ 2.00375045e-02 9.27642935e-20 -1.54225537e-02] [-2.00375045e-02 -9.27642935e-20 1.54225537e-02] [ 1.40593415e-02 9.25374731e-20 -1.51911444e-02] [-1.40593415e-02 -9.25374731e-20 1.51911444e-02] [ 1.40593415e-02 9.25374731e-20 -1.51911444e-02] [-1.40593415e-02 -9.25374731e-20 1.51911444e-02] [ 1.35219724e-02 4.09964622e-20 -6.96832926e-03] [-1.35219724e-02 -4.09964622e-20 6.96832926e-03] [ 1.35219724e-02 4.09964622e-20 -6.96832926e-03] [-1.35219724e-02 -4.09964622e-20 6.96832926e-03] [-5.03560991e-03 -2.69475028e-20 4.45451399e-03] [ 5.03560991e-03 2.69475028e-20 -4.45451399e-03] [-5.03560991e-03 -2.69475028e-20 4.45451399e-03] [ 5.03560991e-03 2.69475028e-20 -4.45451399e-03] [-2.07665590e-02 1.49618841e-19 -2.31406996e-02] [ 2.07665590e-02 -1.49618841e-19 2.31406996e-02] [-2.07665590e-02 1.49618841e-19 -2.31406996e-02] [ 2.07665590e-02 -1.49618841e-19 2.31406996e-02] [ 1.49586925e-03 -3.56381359e-20 5.62467521e-03] [-1.49586925e-03 3.56381359e-20 -5.62467521e-03] [ 1.49586925e-03 -3.56381359e-20 5.62467521e-03] [-1.49586925e-03 3.56381359e-20 -5.62467521e-03] [ 2.97812479e-02 6.37964822e-20 -1.11292338e-02] [-2.97812479e-02 -6.37964822e-20 1.11292338e-02] [ 2.97812479e-02 6.37964822e-20 -1.11292338e-02] [-2.97812479e-02 -6.37964822e-20 1.11292338e-02] [-8.98961278e-02 8.74679292e-20 -1.09879739e-02] [ 8.98961278e-02 -8.74679292e-20 1.09879739e-02] [-8.98961278e-02 8.74679292e-20 -1.09879739e-02] [ 8.98961278e-02 -8.74679292e-20 1.09879739e-02] [ 4.66684938e-01 2.72385988e-18 -4.48880909e-01] [-4.66684938e-01 -2.72385988e-18 4.48880909e-01] [ 4.66684938e-01 2.72385988e-18 -4.48880909e-01] [-4.66684938e-01 -2.72385988e-18 4.48880909e-01] [-4.24453375e-01 -2.38157191e-18 3.93009466e-01] [ 4.24453375e-01 2.38157191e-18 -3.93009466e-01] [-4.24453375e-01 -2.38157191e-18 3.93009466e-01] [ 4.24453375e-01 2.38157191e-18 -3.93009466e-01]] stress = [ 1.41112895e-03 3.20798324e-03 1.04380231e-03 -1.89162713e-20 1.89404232e-04 2.68040226e-20] energy per atom = -6.752475859711577 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0