element(s): ['O', 'Ti'] AFLOW prototype label: AB_mC20_12_a2i_d2i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.6414', '0.44098367', '0.62935881', '72.0923', '0.67646583', '0.64517038', '0.68264248', '0.17194674', '0.83966389', '0.82181901', '0.85923498', '0.33298272'] model name: Sim_LAMMPS_Buckingham_MatsuiAkaogi_1991_TiO__SM_690504433912_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0.32163621 0. 0.64517038] [0.85458922 0. 0.17194674] [0. 0. 0.5 ] [0.6614829 0. 0.82181901] [0.1922177 0. 0.33298272]] spacegroup = 12 cell = [[9.6414, 0, 0], [0, 4.2517, 0], [-7.7756500505125, 0, 5.7739493669381]] ========================================= Step Time Energy fmax BFGS: 0 11:29:30 -331.346682 11.833116 BFGS: 1 11:29:30 -335.891717 9.766171 BFGS: 2 11:29:30 -339.635911 7.782976 BFGS: 3 11:29:30 -342.440226 6.084444 BFGS: 4 11:29:30 -344.423526 4.273952 BFGS: 5 11:29:30 -345.614160 2.523534 BFGS: 6 11:29:30 -345.928328 1.531349 BFGS: 7 11:29:30 -345.704008 1.586947 BFGS: 8 11:29:30 -345.368299 1.571062 BFGS: 9 11:29:30 -345.012285 1.524760 BFGS: 10 11:29:30 -344.651391 1.472502 BFGS: 11 11:29:30 -344.289804 1.421250 BFGS: 12 11:29:30 -343.929919 1.373088 BFGS: 13 11:29:30 -343.572631 1.328546 BFGS: 14 11:29:30 -343.219612 1.287617 BFGS: 15 11:29:30 -342.870319 1.250304 BFGS: 16 11:29:30 -342.525529 1.216386 BFGS: 17 11:29:30 -342.185377 1.185891 BFGS: 18 11:29:30 -341.849980 1.158686 BFGS: 19 11:29:30 -341.519957 1.134481 BFGS: 20 11:29:30 -341.194945 1.113195 BFGS: 21 11:29:30 -340.874597 1.094481 BFGS: 22 11:29:30 -340.558725 1.077937 BFGS: 23 11:29:30 -340.246135 1.063164 BFGS: 24 11:29:30 -339.936789 1.045992 BFGS: 25 11:29:30 -339.641519 1.047343 BFGS: 26 11:29:30 -339.346565 1.089378 BFGS: 27 11:29:30 -339.052896 1.147766 BFGS: 28 11:29:30 -338.760886 1.206346 BFGS: 29 11:29:30 -338.470838 1.264477 BFGS: 30 11:29:30 -338.182629 1.321720 BFGS: 31 11:29:30 -337.896656 1.377737 BFGS: 32 11:29:30 -337.612168 1.422251 BFGS: 33 11:29:30 -337.324739 1.444860 BFGS: 34 11:29:30 -337.061115 1.464575 BFGS: 35 11:29:30 -336.796735 1.491674 BFGS: 36 11:29:30 -336.532375 1.522465 BFGS: 37 11:29:30 -336.267952 1.554949 BFGS: 38 11:29:30 -336.004354 1.587971 BFGS: 39 11:29:30 -335.739331 1.616442 BFGS: 40 11:29:30 -335.479163 1.645118 BFGS: 41 11:29:30 -335.209060 1.657662 BFGS: 42 11:29:30 -334.956463 1.674686 BFGS: 43 11:29:30 -334.703793 1.693005 BFGS: 44 11:29:30 -334.451922 1.711679 BFGS: 45 11:29:30 -334.200658 1.730092 BFGS: 46 11:29:30 -333.950029 1.747811 BFGS: 47 11:29:30 -333.700657 1.764522 BFGS: 48 11:29:30 -333.451346 1.779958 BFGS: 49 11:29:30 -333.204275 1.793966 BFGS: 50 11:29:30 -332.958117 1.806392 BFGS: 51 11:29:30 -332.713060 1.817153 BFGS: 52 11:29:30 -332.469311 1.826101 BFGS: 53 11:29:30 -332.226879 1.833208 BFGS: 54 11:29:30 -331.982574 1.835325 BFGS: 55 11:29:30 -331.742984 1.836761 BFGS: 56 11:29:30 -331.504340 1.836608 BFGS: 57 11:29:30 -331.266728 1.834786 BFGS: 58 11:29:31 -331.030343 1.831189 BFGS: 59 11:29:31 -330.794854 1.825780 BFGS: 60 11:29:31 -330.560499 1.818607 BFGS: 61 11:29:31 -330.326904 1.809616 BFGS: 62 11:29:31 -330.094498 1.798861 BFGS: 63 11:29:31 -329.862911 1.786340 BFGS: 64 11:29:31 -329.632026 1.772098 BFGS: 65 11:29:31 -329.402405 1.756181 BFGS: 66 11:29:31 -329.173675 1.738626 BFGS: 67 11:29:31 -328.945717 1.719496 BFGS: 68 11:29:31 -328.718426 1.698826 BFGS: 69 11:29:31 -328.492260 1.676717 BFGS: 70 11:29:31 -328.266699 1.653204 BFGS: 71 11:29:31 -328.041895 1.628382 BFGS: 72 11:29:31 -327.817787 1.602264 BFGS: 73 11:29:31 -327.594632 1.574943 BFGS: 74 11:29:31 -327.372140 1.546492 BFGS: 75 11:29:31 -327.150528 1.516970 BFGS: 76 11:29:31 -326.929613 1.486429 BFGS: 77 11:29:31 -326.709280 1.454932 BFGS: 78 11:29:31 -326.489716 1.422544 BFGS: 79 11:29:31 -326.270346 1.389339 BFGS: 80 11:29:31 -326.052162 1.355338 BFGS: 81 11:29:31 -325.834719 1.320617 BFGS: 82 11:29:31 -325.617540 1.285219 BFGS: 83 11:29:31 -325.401288 1.249213 BFGS: 84 11:29:31 -325.185672 1.212616 BFGS: 85 11:29:31 -324.971031 1.175493 BFGS: 86 11:29:31 -324.757060 1.137889 BFGS: 87 11:29:31 -324.543859 1.099839 BFGS: 88 11:29:31 -324.331103 1.061390 BFGS: 89 11:29:31 -324.119247 1.022579 BFGS: 90 11:29:31 -323.908077 0.983482 BFGS: 91 11:29:31 -323.697649 0.944076 BFGS: 92 11:29:31 -323.487687 0.904366 BFGS: 93 11:29:31 -323.278804 0.864477 BFGS: 94 11:29:32 -323.068902 0.821476 BFGS: 95 11:29:32 -322.862315 0.782158 BFGS: 96 11:29:32 -322.654643 0.740300 BFGS: 97 11:29:32 -322.449933 0.702682 BFGS: 98 11:29:32 -322.245795 0.704878 BFGS: 99 11:29:32 -322.040612 0.705231 BFGS: 100 11:29:32 -321.836752 0.654832 BFGS: 101 11:29:32 -321.636022 0.666380 BFGS: 102 11:29:32 -321.435910 0.678305 BFGS: 103 11:29:32 -321.236722 0.690385 BFGS: 104 11:29:32 -321.038516 0.702518 BFGS: 105 11:29:33 -320.841175 0.714692 BFGS: 106 11:29:33 -320.644616 0.726908 BFGS: 107 11:29:33 -320.448961 0.739109 BFGS: 108 11:29:33 -320.254252 0.751278 BFGS: 109 11:29:34 -320.060456 0.763393 BFGS: 110 11:29:34 -319.867499 0.775470 BFGS: 111 11:29:34 -319.675532 0.787439 BFGS: 112 11:29:34 -319.484369 0.799346 BFGS: 113 11:29:34 -319.294272 0.811125 BFGS: 114 11:29:34 -319.104991 0.822821 BFGS: 115 11:29:35 -318.916705 0.834416 BFGS: 116 11:29:35 -318.729448 0.845853 BFGS: 117 11:29:35 -318.542888 0.857174 BFGS: 118 11:29:35 -318.357257 0.868349 BFGS: 119 11:29:35 -318.172906 0.879378 BFGS: 120 11:29:36 -317.989507 0.890259 BFGS: 121 11:29:36 -317.807098 0.900995 BFGS: 122 11:29:36 -317.625673 0.911570 BFGS: 123 11:29:36 -317.445240 0.921990 BFGS: 124 11:29:36 -317.265726 0.932241 BFGS: 125 11:29:36 -317.086937 0.942357 BFGS: 126 11:29:36 -316.909248 0.952305 BFGS: 127 11:29:36 -316.732699 0.962069 BFGS: 128 11:29:36 -316.556995 0.971642 BFGS: 129 11:29:36 -316.382477 0.981033 BFGS: 130 11:29:37 -316.209152 0.990226 BFGS: 131 11:29:37 -316.036719 1.046005 BFGS: 132 11:29:37 -315.864809 1.006067 BFGS: 133 11:29:37 -315.697128 1.011181 BFGS: 134 11:29:37 -315.530065 1.016597 BFGS: 135 11:29:37 -315.363744 1.022148 BFGS: 136 11:29:37 -315.198770 1.027662 BFGS: 137 11:29:37 -315.034900 1.033163 BFGS: 138 11:29:37 -314.871967 1.038613 BFGS: 139 11:29:37 -314.710039 1.043991 BFGS: 140 11:29:37 -314.548808 1.049306 BFGS: 141 11:29:38 -314.388600 1.054475 BFGS: 142 11:29:38 -314.229666 1.059576 BFGS: 143 11:29:38 -314.071757 1.064513 BFGS: 144 11:29:38 -313.914637 1.069400 BFGS: 145 11:29:38 -313.758719 1.074145 BFGS: 146 11:29:38 -313.603798 1.078794 BFGS: 147 11:29:38 -313.449891 1.083325 BFGS: 148 11:29:38 -313.296738 1.087721 BFGS: 149 11:29:38 -313.144743 1.092003 BFGS: 150 11:29:38 -312.993689 1.096207 BFGS: 151 11:29:39 -312.843462 1.139401 BFGS: 152 11:29:39 -312.694456 1.102269 BFGS: 153 11:29:39 -312.549611 1.102508 BFGS: 154 11:29:39 -312.405653 1.103089 BFGS: 155 11:29:39 -312.262287 1.103842 BFGS: 156 11:29:39 -312.119840 1.104719 BFGS: 157 11:29:39 -311.978471 1.142453 BFGS: 158 11:29:39 -311.838092 1.124900 BFGS: 159 11:29:39 -311.701536 1.133299 BFGS: 160 11:29:39 -311.565520 1.142363 BFGS: 161 11:29:40 -311.430167 1.151745 BFGS: 162 11:29:40 -311.295282 1.161420 BFGS: 163 11:29:40 -311.161856 1.171205 BFGS: 164 11:29:41 -311.029193 1.181075 BFGS: 165 11:29:41 -310.897285 1.190980 BFGS: 166 11:29:41 -310.766187 1.200939 BFGS: 167 11:29:41 -310.635924 1.210916 BFGS: 168 11:29:41 -310.506546 1.220868 BFGS: 169 11:29:41 -310.377497 1.231121 BFGS: 170 11:29:41 -310.252389 1.234491 BFGS: 171 11:29:41 -310.127874 1.238536 BFGS: 172 11:29:41 -310.004212 1.242951 BFGS: 173 11:29:41 -309.881256 1.247583 BFGS: 174 11:29:42 -309.758999 1.252372 BFGS: 175 11:29:42 -309.637304 1.257263 BFGS: 176 11:29:42 -309.516380 1.262242 BFGS: 177 11:29:42 -309.396242 1.267284 BFGS: 178 11:29:42 -309.276640 1.272403 BFGS: 179 11:29:42 -309.157850 1.277485 BFGS: 180 11:29:42 -309.039715 1.282597 BFGS: 181 11:29:42 -308.922369 1.287722 BFGS: 182 11:29:42 -308.805845 1.293296 BFGS: 183 11:29:43 -308.692409 1.292523 BFGS: 184 11:29:43 -308.579400 1.292373 BFGS: 185 11:29:43 -308.466885 1.292625 BFGS: 186 11:29:44 -308.355049 1.293114 BFGS: 187 11:29:44 -308.243953 1.293705 BFGS: 188 11:29:44 -308.133429 1.294396 BFGS: 189 11:29:44 -308.023517 1.295171 BFGS: 190 11:29:44 -307.914181 1.296004 BFGS: 191 11:29:44 -307.805467 1.296895 BFGS: 192 11:29:44 -307.697328 1.297800 BFGS: 193 11:29:44 -307.589784 1.298759 BFGS: 194 11:29:44 -307.482663 1.299704 BFGS: 195 11:29:45 -307.376294 1.300672 BFGS: 196 11:29:45 -307.270593 1.302319 BFGS: 197 11:29:45 -307.165279 1.302308 BFGS: 198 11:29:45 -307.062658 1.298133 BFGS: 199 11:29:45 -306.960654 1.294538 BFGS: 200 11:29:45 -306.859017 1.291512 BFGS: 201 11:29:45 -306.758020 1.288483 BFGS: 202 11:29:46 -306.657530 1.285690 BFGS: 203 11:29:46 -306.557674 1.283699 BFGS: 204 11:29:46 -306.460129 1.276414 BFGS: 205 11:29:46 -306.362951 1.269764 BFGS: 206 11:29:46 -306.266088 1.263575 BFGS: 207 11:29:46 -306.169340 1.257524 BFGS: 208 11:29:46 -306.073484 1.251684 BFGS: 209 11:29:46 -305.977869 1.245907 BFGS: 210 11:29:46 -305.882882 1.240269 BFGS: 211 11:29:46 -305.788362 1.234682 BFGS: 212 11:29:47 -305.694304 1.229191 BFGS: 213 11:29:47 -305.600536 1.223715 BFGS: 214 11:29:47 -305.507185 1.218329 BFGS: 215 11:29:47 -305.414176 1.212952 BFGS: 216 11:29:47 -305.321822 1.207633 BFGS: 217 11:29:47 -305.229917 1.202319 BFGS: 218 11:29:47 -305.138403 1.197041 BFGS: 219 11:29:47 -305.047361 1.191701 BFGS: 220 11:29:48 -304.956631 1.186418 BFGS: 221 11:29:48 -304.866513 1.181103 BFGS: 222 11:29:48 -304.776698 1.176881 BFGS: 223 11:29:48 -304.688590 1.168076 BFGS: 224 11:29:48 -304.603263 1.155229 BFGS: 225 11:29:48 -304.518250 1.142903 BFGS: 226 11:29:49 -304.433662 1.133536 BFGS: 227 11:29:49 -304.351286 1.116649 BFGS: 228 11:29:49 -304.269183 1.101419 BFGS: 229 11:29:49 -304.187293 1.086151 BFGS: 230 11:29:49 -304.105726 1.071561 BFGS: 231 11:29:49 -304.024358 1.056740 BFGS: 232 11:29:49 -303.943544 1.042455 BFGS: 233 11:29:49 -303.862671 1.030313 BFGS: 234 11:29:49 -303.783986 1.011403 BFGS: 235 11:29:49 -303.705593 0.992900 BFGS: 236 11:29:49 -303.627306 0.975222 BFGS: 237 11:29:49 -303.549467 0.957366 BFGS: 238 11:29:49 -303.471535 0.942338 BFGS: 239 11:29:49 -303.395428 0.921487 BFGS: 240 11:29:49 -303.319400 0.903848 BFGS: 241 11:29:49 -303.242991 0.883737 BFGS: 242 11:29:50 -303.168385 0.861185 BFGS: 243 11:29:50 -303.094326 0.838093 BFGS: 244 11:29:50 -303.020297 0.816471 BFGS: 245 11:29:50 -302.946349 0.794154 BFGS: 246 11:29:50 -302.872607 0.775282 BFGS: 247 11:29:50 -302.800067 0.750855 BFGS: 248 11:29:50 -302.727708 0.727600 BFGS: 249 11:29:50 -302.655218 0.706783 BFGS: 250 11:29:50 -302.583875 0.681750 BFGS: 251 11:29:50 -302.512376 0.659510 BFGS: 252 11:29:50 -302.441886 0.679757 BFGS: 253 11:29:50 -302.370986 0.649531 BFGS: 254 11:29:50 -302.301030 0.620191 BFGS: 255 11:29:51 -302.231703 0.609240 BFGS: 256 11:29:51 -302.162604 0.598427 BFGS: 257 11:29:51 -302.093432 0.613970 BFGS: 258 11:29:51 -302.024038 0.576541 BFGS: 259 11:29:51 -301.955556 0.565244 BFGS: 260 11:29:51 -301.887016 0.590617 BFGS: 261 11:29:51 -301.817792 0.542398 BFGS: 262 11:29:51 -301.749897 0.530734 BFGS: 263 11:29:51 -301.682137 0.518984 BFGS: 264 11:29:51 -301.614377 0.507321 BFGS: 265 11:29:51 -301.546449 0.495743 BFGS: 266 11:29:52 -301.478475 0.487867 BFGS: 267 11:29:52 -301.410479 0.502601 BFGS: 268 11:29:52 -301.342085 0.495752 BFGS: 269 11:29:52 -301.273684 0.489168 BFGS: 270 11:29:52 -301.205190 0.461205 BFGS: 271 11:29:52 -301.137393 0.454402 BFGS: 272 11:29:52 -301.069467 0.447438 BFGS: 273 11:29:52 -301.001484 0.440224 BFGS: 274 11:29:52 -300.933432 0.432963 BFGS: 275 11:29:52 -300.865311 0.425498 BFGS: 276 11:29:53 -300.797059 0.418010 BFGS: 277 11:29:53 -300.728802 0.410322 BFGS: 278 11:29:53 -300.660376 0.423346 BFGS: 279 11:29:53 -300.591470 0.394610 BFGS: 280 11:29:53 -300.523067 0.387042 BFGS: 281 11:29:53 -300.454389 0.379216 BFGS: 282 11:29:53 -300.385797 0.371255 BFGS: 283 11:29:54 -300.316790 0.383741 BFGS: 284 11:29:54 -300.247299 0.354971 BFGS: 285 11:29:54 -300.178400 0.358144 BFGS: 286 11:29:54 -300.109150 0.348719 BFGS: 287 11:29:54 -300.039952 0.369479 BFGS: 288 11:29:54 -299.970625 0.390785 BFGS: 289 11:29:54 -299.901394 0.410901 BFGS: 290 11:29:54 -299.831402 0.428168 BFGS: 291 11:29:54 -299.761769 0.447362 BFGS: 292 11:29:54 -299.691964 0.467437 BFGS: 293 11:29:54 -299.622237 0.485101 BFGS: 294 11:29:54 -299.551682 0.500889 BFGS: 295 11:29:55 -299.481613 0.517097 BFGS: 296 11:29:55 -299.410723 0.531544 BFGS: 297 11:29:55 -299.340105 0.545163 BFGS: 298 11:29:55 -299.269291 0.562660 BFGS: 299 11:29:55 -299.198570 0.574565 BFGS: 300 11:29:55 -299.127473 0.591147 BFGS: 301 11:29:55 -299.056669 0.600565 BFGS: 302 11:29:55 -298.986038 0.616600 BFGS: 303 11:29:55 -298.914405 0.619184 BFGS: 304 11:29:55 -298.843144 0.633229 BFGS: 305 11:29:55 -298.771578 0.639825 BFGS: 306 11:29:55 -298.700336 0.650380 BFGS: 307 11:29:56 -298.627827 0.650580 BFGS: 308 11:29:56 -298.555915 0.659432 BFGS: 309 11:29:56 -298.483934 0.662921 BFGS: 310 11:29:56 -298.411753 0.668825 BFGS: 311 11:29:56 -298.339621 0.673006 BFGS: 312 11:29:56 -298.267315 0.677878 BFGS: 313 11:29:56 -298.195037 0.681846 BFGS: 314 11:29:56 -298.122728 0.686041 BFGS: 315 11:29:56 -298.050360 0.689569 BFGS: 316 11:29:56 -297.977840 0.693094 BFGS: 317 11:29:56 -297.905528 0.696101 BFGS: 318 11:29:56 -297.831988 0.690793 BFGS: 319 11:29:56 -297.758916 0.692333 BFGS: 320 11:29:56 -297.685917 0.689627 BFGS: 321 11:29:57 -297.612862 0.688507 BFGS: 322 11:29:57 -297.539792 0.686451 BFGS: 323 11:29:57 -297.466666 0.684496 BFGS: 324 11:29:57 -297.392822 0.674022 BFGS: 325 11:29:57 -297.319212 0.671036 BFGS: 326 11:29:57 -297.245643 0.662944 BFGS: 327 11:29:57 -297.171746 0.657263 BFGS: 328 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9763 11:33:46 -294.605657 0.000453 BFGS: 9764 11:33:46 -294.605657 0.000453 BFGS: 9765 11:33:46 -294.605657 0.000453 BFGS: 9766 11:33:46 -294.605657 0.000453 BFGS: 9767 11:33:46 -294.605657 0.000453 BFGS: 9768 11:33:46 -294.605958 0.023595 BFGS: 9769 11:33:46 -294.605657 0.000453 BFGS: 9770 11:33:46 -294.605958 0.023595 BFGS: 9771 11:33:46 -294.605958 0.023595 BFGS: 9772 11:33:46 -294.605657 0.000453 BFGS: 9773 11:33:46 -294.605657 0.000453 BFGS: 9774 11:33:46 -294.605657 0.000453 BFGS: 9775 11:33:46 -294.605657 0.000453 BFGS: 9776 11:33:46 -294.605657 0.000453 BFGS: 9777 11:33:46 -294.605657 0.000453 BFGS: 9778 11:33:46 -294.605657 0.000453 BFGS: 9779 11:33:46 -294.605657 0.000453 BFGS: 9780 11:33:46 -294.605657 0.000453 BFGS: 9781 11:33:46 -294.605657 0.000453 BFGS: 9782 11:33:46 -294.605657 0.000453 BFGS: 9783 11:33:46 -294.605657 0.000453 BFGS: 9784 11:33:46 -294.605657 0.000453 BFGS: 9785 11:33:46 -294.605657 0.000453 BFGS: 9786 11:33:46 -294.605657 0.000453 BFGS: 9787 11:33:46 -294.605657 0.000453 BFGS: 9788 11:33:46 -294.605958 0.023595 BFGS: 9789 11:33:46 -294.605657 0.000453 BFGS: 9790 11:33:46 -294.605958 0.023595 BFGS: 9791 11:33:46 -294.605656 0.000453 BFGS: 9792 11:33:46 -294.605657 0.000453 BFGS: 9793 11:33:46 -294.605656 0.000453 BFGS: 9794 11:33:46 -294.605656 0.000453 BFGS: 9795 11:33:46 -294.605656 0.000453 BFGS: 9796 11:33:46 -294.605656 0.000453 BFGS: 9797 11:33:46 -294.605656 0.000453 BFGS: 9798 11:33:46 -294.605656 0.000453 BFGS: 9799 11:33:46 -294.605957 0.023595 BFGS: 9800 11:33:46 -294.605656 0.000453 BFGS: 9801 11:33:46 -294.605656 0.000453 BFGS: 9802 11:33:46 -294.605656 0.000453 BFGS: 9803 11:33:46 -294.605656 0.000453 BFGS: 9804 11:33:46 -294.605957 0.023595 BFGS: 9805 11:33:46 -294.605656 0.000453 BFGS: 9806 11:33:46 -294.605656 0.000453 BFGS: 9807 11:33:46 -294.605957 0.023595 BFGS: 9808 11:33:46 -294.605656 0.000453 BFGS: 9809 11:33:46 -294.605656 0.000453 BFGS: 9810 11:33:46 -294.605957 0.023595 BFGS: 9811 11:33:46 -294.605656 0.000453 BFGS: 9812 11:33:46 -294.605656 0.000453 BFGS: 9813 11:33:46 -294.605656 0.000453 BFGS: 9814 11:33:46 -294.605656 0.000453 BFGS: 9815 11:33:46 -294.605656 0.000453 BFGS: 9816 11:33:47 -294.605957 0.023595 BFGS: 9817 11:33:47 -294.605656 0.000453 BFGS: 9818 11:33:47 -294.605656 0.000453 BFGS: 9819 11:33:47 -294.605656 0.000453 BFGS: 9820 11:33:47 -294.605656 0.000453 BFGS: 9821 11:33:47 -294.605656 0.000453 BFGS: 9822 11:33:47 -294.605957 0.023595 BFGS: 9823 11:33:47 -294.605656 0.000453 BFGS: 9824 11:33:47 -294.605656 0.000453 BFGS: 9825 11:33:47 -294.605656 0.000453 BFGS: 9826 11:33:47 -294.605656 0.000453 BFGS: 9827 11:33:47 -294.605656 0.000453 BFGS: 9828 11:33:47 -294.605656 0.000453 BFGS: 9829 11:33:47 -294.605656 0.000453 BFGS: 9830 11:33:47 -294.605656 0.000453 BFGS: 9831 11:33:47 -294.605957 0.023595 BFGS: 9832 11:33:47 -294.605656 0.000453 BFGS: 9833 11:33:47 -294.605656 0.000453 BFGS: 9834 11:33:47 -294.605656 0.000453 BFGS: 9835 11:33:47 -294.605957 0.023595 BFGS: 9836 11:33:47 -294.605656 0.000453 BFGS: 9837 11:33:47 -294.605656 0.000453 BFGS: 9838 11:33:47 -294.605957 0.023595 BFGS: 9839 11:33:47 -294.605656 0.000453 BFGS: 9840 11:33:47 -294.605657 0.000453 BFGS: 9841 11:33:47 -294.605656 0.000453 BFGS: 9842 11:33:47 -294.605657 0.000453 BFGS: 9843 11:33:47 -294.605656 0.000453 BFGS: 9844 11:33:47 -294.605958 0.023595 BFGS: 9845 11:33:47 -294.605657 0.000453 BFGS: 9846 11:33:47 -294.605657 0.000453 BFGS: 9847 11:33:47 -294.605657 0.000453 BFGS: 9848 11:33:47 -294.605657 0.000453 BFGS: 9849 11:33:47 -294.605656 0.000453 BFGS: 9850 11:33:47 -294.605657 0.000453 BFGS: 9851 11:33:47 -294.605656 0.000453 BFGS: 9852 11:33:47 -294.605657 0.000453 BFGS: 9853 11:33:47 -294.605656 0.000453 BFGS: 9854 11:33:47 -294.605657 0.000453 BFGS: 9855 11:33:47 -294.605957 0.023595 BFGS: 9856 11:33:47 -294.605657 0.000453 BFGS: 9857 11:33:47 -294.605656 0.000453 BFGS: 9858 11:33:47 -294.605657 0.000453 BFGS: 9859 11:33:47 -294.605657 0.000453 BFGS: 9860 11:33:47 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9909 11:33:48 -294.605657 0.000453 BFGS: 9910 11:33:48 -294.605657 0.000453 BFGS: 9911 11:33:48 -294.605657 0.000453 BFGS: 9912 11:33:48 -294.605958 0.023595 BFGS: 9913 11:33:48 -294.605657 0.000453 BFGS: 9914 11:33:48 -294.605959 0.023595 BFGS: 9915 11:33:48 -294.605657 0.000453 BFGS: 9916 11:33:48 -294.605658 0.000453 BFGS: 9917 11:33:48 -294.605657 0.000453 BFGS: 9918 11:33:48 -294.605658 0.000453 BFGS: 9919 11:33:48 -294.605657 0.000453 BFGS: 9920 11:33:48 -294.605959 0.023595 BFGS: 9921 11:33:48 -294.605657 0.000453 BFGS: 9922 11:33:48 -294.605658 0.000453 BFGS: 9923 11:33:48 -294.605657 0.000453 BFGS: 9924 11:33:48 -294.605658 0.000453 BFGS: 9925 11:33:48 -294.605958 0.023595 BFGS: 9926 11:33:48 -294.605658 0.000453 BFGS: 9927 11:33:48 -294.605958 0.023595 BFGS: 9928 11:33:48 -294.605959 0.023595 BFGS: 9929 11:33:48 -294.605657 0.000453 BFGS: 9930 11:33:48 -294.605657 0.000453 BFGS: 9931 11:33:48 -294.605657 0.000453 BFGS: 9932 11:33:48 -294.605959 0.023595 BFGS: 9933 11:33:48 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9982 11:33:49 -294.605657 0.000453 BFGS: 9983 11:33:49 -294.605657 0.000453 BFGS: 9984 11:33:49 -294.605657 0.000453 BFGS: 9985 11:33:49 -294.605657 0.000453 BFGS: 9986 11:33:49 -294.605657 0.000453 BFGS: 9987 11:33:49 -294.605657 0.000453 BFGS: 9988 11:33:49 -294.605657 0.000453 BFGS: 9989 11:33:49 -294.605657 0.000453 BFGS: 9990 11:33:49 -294.605657 0.000453 BFGS: 9991 11:33:49 -294.605657 0.000453 BFGS: 9992 11:33:49 -294.605657 0.000453 BFGS: 9993 11:33:49 -294.605657 0.000453 BFGS: 9994 11:33:49 -294.605657 0.000453 BFGS: 9995 11:33:49 -294.605657 0.000453 BFGS: 9996 11:33:49 -294.605958 0.023595 BFGS: 9997 11:33:49 -294.605657 0.000453 BFGS: 9998 11:33:49 -294.605657 0.000453 BFGS: 9999 11:33:49 -294.605958 0.023595 BFGS: 10000 11:33:49 -294.605657 0.000453 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.1739943479944788e-06 eV/Angstrom Maximum stress component: 1.2935146418717375e-05 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 1.00000000e+00] [9.99999784e-01 0.00000000e+00 3.99999871e-01] [2.15563643e-07 0.00000000e+00 6.00000129e-01] [4.99999784e-01 5.00000000e-01 3.99999871e-01] [5.00000216e-01 5.00000000e-01 6.00000129e-01] [9.99999864e-01 0.00000000e+00 1.99999922e-01] [1.35535756e-07 0.00000000e+00 8.00000078e-01] [4.99999864e-01 5.00000000e-01 1.99999922e-01] [5.00000136e-01 5.00000000e-01 8.00000078e-01] [1.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [4.00853191e-08 0.00000000e+00 1.00000027e-01] [9.99999960e-01 1.17647901e-31 8.99999973e-01] [5.00000040e-01 5.00000000e-01 1.00000027e-01] [4.99999960e-01 5.00000000e-01 8.99999973e-01] [9.99999772e-01 0.00000000e+00 2.99999866e-01] [2.28490474e-07 0.00000000e+00 7.00000134e-01] [4.99999772e-01 5.00000000e-01 2.99999866e-01] [5.00000228e-01 5.00000000e-01 7.00000134e-01]] cellpar = Cell([[14.381448480893997, 2.5594063589764205e-17, -1.4431618096423329], [1.9451657547526892e-17, 5.723052440059196, -1.0350022397158267e-16], [-12.234615864712021, -1.5609219774234996e-16, 13.246475900251538]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.04472103e-07 -8.71404478e-24 7.97657946e-07] [-3.04472103e-07 8.71404478e-24 -7.97657946e-07] [ 3.04472103e-07 -8.71404478e-24 7.97657946e-07] [-3.04472103e-07 8.71404478e-24 -7.97657946e-07] [ 6.96030534e-07 2.01461893e-24 -1.39274845e-07] [-6.96030534e-07 -2.01461892e-24 1.39274845e-07] [ 6.96030534e-07 2.01461893e-24 -1.39274845e-07] [-6.96030534e-07 -2.01461892e-24 1.39274845e-07] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-6.41831095e-07 3.87727228e-24 -3.84735338e-07] [ 6.41831095e-07 -3.87727228e-24 3.84735338e-07] [-6.41831095e-07 3.87727228e-24 -3.84735338e-07] [ 6.41831095e-07 -3.87727228e-24 3.84735338e-07] [ 1.17399435e-06 -2.83908498e-24 3.23180143e-07] [-1.17399435e-06 2.83908498e-24 -3.23180143e-07] [ 1.17399435e-06 -2.83908498e-24 3.23180143e-07] [-1.17399435e-06 2.83908498e-24 -3.23180143e-07]] stress = [-1.23127059e-05 -1.23222772e-05 -1.29351464e-05 -2.75341659e-21 -8.90461354e-08 3.64029085e-23] energy per atom = -14.730282844626652 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_mC20_12_a2i_d2i, while relaxed is AB_oI4_71_a_b. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.