element(s): ['O', 'Ti'] AFLOW prototype label: AB6_hP7_162_a_k Parameter names: ['a', 'c/a', 'x2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.2275', '0.9271736', '0.66829887', '0.73971907'] model name: Sim_LAMMPS_Buckingham_MatsuiAkaogi_1991_TiO__SM_690504433912_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0.66829887 0. 0.73971907]] spacegroup = 162 cell = [[5.2275, 0, 0], [-2.61375, 4.5271477982832, 0], [0, 0, 4.8468]] ========================================= Step Time Energy fmax BFGS: 0 17:51:15 -219.630132 23.205754 BFGS: 1 17:51:15 -218.554734 21.785465 BFGS: 2 17:51:15 -217.447916 21.721595 BFGS: 3 17:51:15 -216.244279 21.382695 BFGS: 4 17:51:15 -215.008878 19.771313 BFGS: 5 17:51:15 -213.843466 20.086637 BFGS: 6 17:51:15 -212.605143 18.558730 BFGS: 7 17:51:15 -211.440969 17.984723 BFGS: 8 17:51:15 -210.258680 17.432732 BFGS: 9 17:51:15 -209.069138 16.900369 BFGS: 10 17:51:15 -207.878213 16.386339 BFGS: 11 17:51:15 -206.689397 15.422586 BFGS: 12 17:51:16 -205.530228 14.956147 BFGS: 13 17:51:16 -204.366819 14.526933 BFGS: 14 17:51:16 -203.203256 14.088813 BFGS: 15 17:51:16 -202.043724 14.380473 BFGS: 16 17:51:16 -200.869202 13.953345 BFGS: 17 17:51:16 -199.707418 12.850635 BFGS: 18 17:51:16 -198.587056 12.469587 BFGS: 19 17:51:16 -197.465790 12.098945 BFGS: 20 17:51:16 -196.347533 11.739172 BFGS: 21 17:51:16 -195.234660 11.390317 BFGS: 22 17:51:16 -194.128296 11.052211 BFGS: 23 17:51:16 -193.029463 10.373171 BFGS: 24 17:51:16 -191.950707 10.065067 BFGS: 25 17:51:16 -190.876127 9.765723 BFGS: 26 17:51:16 -189.807862 9.490096 BFGS: 27 17:51:16 -188.746457 9.207103 BFGS: 28 17:51:16 -187.693121 8.932831 BFGS: 29 17:51:16 -186.648280 8.667029 BFGS: 30 17:51:16 -185.612142 8.409431 BFGS: 31 17:51:16 -184.584898 8.159716 BFGS: 32 17:51:16 -183.566629 7.917730 BFGS: 33 17:51:16 -182.557342 7.683160 BFGS: 34 17:51:16 -181.557123 7.455707 BFGS: 35 17:51:16 -180.565927 7.235219 BFGS: 36 17:51:16 -179.583754 7.021346 BFGS: 37 17:51:16 -178.610585 6.814000 BFGS: 38 17:51:16 -177.646346 6.612835 BFGS: 39 17:51:16 -176.691025 6.417747 BFGS: 40 17:51:16 -175.744577 6.228435 BFGS: 41 17:51:16 -174.806723 6.044783 BFGS: 42 17:51:16 -173.877722 5.866579 BFGS: 43 17:51:16 -172.957493 5.693562 BFGS: 44 17:51:16 -172.045881 5.525654 BFGS: 45 17:51:16 -171.142786 5.073435 BFGS: 46 17:51:16 -170.252419 4.920582 BFGS: 47 17:51:16 -169.369410 4.771873 BFGS: 48 17:51:17 -168.493833 4.627367 BFGS: 49 17:51:17 -167.625903 4.486980 BFGS: 50 17:51:17 -166.765739 4.350572 BFGS: 51 17:51:17 -165.913379 4.218599 BFGS: 52 17:51:17 -165.068832 4.090417 BFGS: 53 17:51:17 -164.232098 3.965878 BFGS: 54 17:51:17 -163.403101 3.844837 BFGS: 55 17:51:17 -162.581834 3.727253 BFGS: 56 17:51:17 -161.768046 3.613045 BFGS: 57 17:51:17 -160.962019 3.501969 BFGS: 58 17:51:17 -160.163425 3.393839 BFGS: 59 17:51:17 -159.372371 3.288883 BFGS: 60 17:51:17 -158.588562 2.845703 BFGS: 61 17:51:17 -157.815219 2.751925 BFGS: 62 17:51:17 -157.048382 2.660764 BFGS: 63 17:51:17 -156.288107 2.572168 BFGS: 64 17:51:17 -155.534505 2.486022 BFGS: 65 17:51:17 -154.787533 2.402229 BFGS: 66 17:51:17 -154.047188 2.320796 BFGS: 67 17:51:17 -153.313588 2.241546 BFGS: 68 17:51:17 -152.586624 2.164451 BFGS: 69 17:51:17 -151.866226 2.089451 BFGS: 70 17:51:17 -151.152304 2.016481 BFGS: 71 17:51:17 -150.444907 1.945473 BFGS: 72 17:51:17 -149.743860 1.876329 BFGS: 73 17:51:17 -149.049116 1.809093 BFGS: 74 17:51:17 -148.360669 1.743652 BFGS: 75 17:51:17 -147.678366 1.679961 BFGS: 76 17:51:17 -147.002180 1.617961 BFGS: 77 17:51:17 -146.332034 1.557548 BFGS: 78 17:51:17 -145.667845 1.504466 BFGS: 79 17:51:17 -145.009509 1.446876 BFGS: 80 17:51:17 -144.357007 1.390815 BFGS: 81 17:51:17 -143.710263 1.336239 BFGS: 82 17:51:17 -143.069205 1.283105 BFGS: 83 17:51:17 -142.433763 1.231372 BFGS: 84 17:51:17 -141.803867 1.180961 BFGS: 85 17:51:17 -141.179436 1.131916 BFGS: 86 17:51:17 -140.560398 1.084156 BFGS: 87 17:51:17 -139.946515 1.037730 BFGS: 88 17:51:17 -139.337996 0.992425 BFGS: 89 17:51:17 -138.734793 0.948298 BFGS: 90 17:51:17 -138.136763 0.905312 BFGS: 91 17:51:17 -137.543794 0.863442 BFGS: 92 17:51:17 -136.955842 0.822655 BFGS: 93 17:51:17 -136.372854 0.782917 BFGS: 94 17:51:17 -135.794755 0.744206 BFGS: 95 17:51:17 -135.221494 0.706489 BFGS: 96 17:51:17 -134.653017 0.669739 BFGS: 97 17:51:17 -134.089049 0.633989 BFGS: 98 17:51:17 -133.529963 0.599093 BFGS: 99 17:51:17 -132.975469 0.565089 BFGS: 100 17:51:17 -132.425546 0.531949 BFGS: 101 17:51:17 -131.880092 0.499656 BFGS: 102 17:51:17 -131.339145 0.468077 BFGS: 103 17:51:17 -130.802633 0.437349 BFGS: 104 17:51:17 -130.270314 0.407466 BFGS: 105 17:51:17 -129.742258 0.378339 BFGS: 106 17:51:17 -129.218448 0.349948 BFGS: 107 17:51:17 -128.698810 0.322273 BFGS: 108 17:51:17 -128.183296 0.295297 BFGS: 109 17:51:17 -127.671855 0.269002 BFGS: 110 17:51:17 -127.164449 0.243367 BFGS: 111 17:51:17 -126.661015 0.218377 BFGS: 112 17:51:17 -126.161503 0.194016 BFGS: 113 17:51:17 -125.665872 0.170265 BFGS: 114 17:51:17 -125.174142 0.147081 BFGS: 115 17:51:17 -124.686077 0.124509 BFGS: 116 17:51:17 -124.201746 0.102499 BFGS: 117 17:51:17 -123.721083 0.081039 BFGS: 118 17:51:17 -123.244024 0.060113 BFGS: 119 17:51:17 -122.770494 0.039705 BFGS: 120 17:51:17 -122.300393 0.019799 BFGS: 121 17:51:17 -121.869914 0.091503 BFGS: 122 17:51:17 -122.227113 0.016718 BFGS: 123 17:51:17 -122.175029 0.014530 BFGS: 124 17:51:17 -121.862208 0.091678 BFGS: 125 17:51:17 -122.135203 0.012839 BFGS: 126 17:51:17 -122.104311 0.082310 BFGS: 127 17:51:17 -122.131367 0.012668 BFGS: 128 17:51:17 -122.128054 0.012521 BFGS: 129 17:51:17 -121.860008 0.090563 BFGS: 130 17:51:17 -122.098144 0.082389 BFGS: 131 17:51:17 -122.552637 0.031540 BFGS: 132 17:51:17 -122.431386 0.026062 BFGS: 133 17:51:17 -121.978877 0.086373 BFGS: 134 17:51:17 -122.331594 0.021559 BFGS: 135 17:51:17 -122.264946 0.018561 BFGS: 136 17:51:17 -121.863356 0.090196 BFGS: 137 17:51:17 -122.200874 0.015679 BFGS: 138 17:51:18 -122.154412 0.013593 BFGS: 139 17:51:18 -121.860787 0.090230 BFGS: 140 17:51:18 -122.118811 0.081468 BFGS: 141 17:51:18 -122.570177 0.032368 BFGS: 142 17:51:18 -122.446502 0.026735 BFGS: 143 17:51:18 -121.997089 0.085485 BFGS: 144 17:51:18 -122.344624 0.022101 BFGS: 145 17:51:18 -122.276997 0.019034 BFGS: 146 17:51:18 -121.864213 0.000488 BFGS: 147 17:51:18 -121.858814 0.090495 BFGS: 148 17:51:18 -121.864131 0.090266 BFGS: 149 17:51:18 -122.312038 0.020593 BFGS: 150 17:51:18 -122.233659 0.017041 BFGS: 151 17:51:18 -121.863321 0.000469 BFGS: 152 17:51:18 -121.858998 0.090557 BFGS: 153 17:51:18 -121.863242 0.090374 BFGS: 154 17:51:18 -122.310713 0.020497 BFGS: 155 17:51:18 -122.232642 0.016956 BFGS: 156 17:51:18 -121.863495 0.090430 BFGS: 157 17:51:18 -122.177800 0.014464 BFGS: 158 17:51:18 -122.137084 0.080534 BFGS: 159 17:51:18 -122.171919 0.014189 BFGS: 160 17:51:18 -122.166973 0.013958 BFGS: 161 17:51:18 -121.863924 0.090986 BFGS: 162 17:51:18 -122.128777 0.080688 BFGS: 163 17:51:18 -122.564885 0.032654 BFGS: 164 17:51:18 -122.444764 0.026959 BFGS: 165 17:51:18 -122.010598 0.084480 BFGS: 166 17:51:18 -122.345524 0.022261 BFGS: 167 17:51:18 -122.279602 0.019150 BFGS: 168 17:51:19 -121.867936 0.090994 BFGS: 169 17:51:19 -122.211617 0.015946 BFGS: 170 17:51:19 -122.162882 0.013653 BFGS: 171 17:51:19 -121.865272 0.091169 BFGS: 172 17:51:19 -122.125854 0.080570 BFGS: 173 17:51:19 -122.559393 0.032400 BFGS: 174 17:51:19 -122.440758 0.026741 BFGS: 175 17:51:19 -122.009128 0.084736 BFGS: 176 17:51:19 -122.342685 0.022070 BFGS: 177 17:51:19 -122.277398 0.018970 BFGS: 178 17:51:19 -121.868823 0.001541 BFGS: 179 17:51:19 -121.863406 0.091428 BFGS: 180 17:51:19 -121.868738 0.091185 BFGS: 181 17:51:19 -122.298199 0.019977 BFGS: 182 17:51:19 -122.224616 0.016482 BFGS: 183 17:51:19 -121.867861 0.091285 BFGS: 184 17:51:19 -122.172430 0.014000 BFGS: 185 17:51:19 -122.133504 0.080151 BFGS: 186 17:51:20 -122.166883 0.013730 BFGS: 187 17:51:20 -122.162159 0.079280 BFGS: 188 17:51:20 -122.166215 0.013691 BFGS: 189 17:51:20 -122.165647 0.013657 BFGS: 190 17:51:20 -121.927114 0.091885 BFGS: 191 17:51:20 -122.135054 0.079500 BFGS: 192 17:51:20 -122.490109 0.032866 BFGS: 193 17:51:20 -122.390066 0.026866 BFGS: 194 17:51:20 -122.037179 0.085506 BFGS: 195 17:51:20 -122.308340 0.021968 BFGS: 196 17:51:20 -122.254612 0.018764 BFGS: 197 17:51:20 -121.930919 0.091943 BFGS: 198 17:51:20 -122.200927 0.015570 BFGS: 199 17:51:20 -122.162389 0.078893 BFGS: 200 17:51:20 -122.194677 0.015190 BFGS: 201 17:51:20 -122.189551 0.014878 BFGS: 202 17:51:20 -121.934118 0.092198 BFGS: 203 17:51:20 -122.154203 0.078853 BFGS: 204 17:51:20 -122.500421 0.033813 BFGS: 205 17:51:20 -122.399634 0.027596 BFGS: 206 17:51:20 -122.055563 0.084900 BFGS: 207 17:51:20 -122.317362 0.022527 BFGS: 208 17:51:21 -122.263743 0.019238 BFGS: 209 17:51:21 -121.939795 0.092141 BFGS: 210 17:51:21 -122.208591 0.015864 BFGS: 211 17:51:21 -122.169392 0.078451 BFGS: 212 17:51:21 -122.202080 0.015456 BFGS: 213 17:51:21 -122.196767 0.015125 BFGS: 214 17:51:21 -121.944452 0.092267 BFGS: 215 17:51:21 -122.161283 0.078505 BFGS: 216 17:51:21 -122.499552 0.034059 BFGS: 217 17:51:21 -122.399731 0.027736 BFGS: 218 17:51:21 -122.063553 0.084891 BFGS: 219 17:51:21 -122.318470 0.022594 BFGS: 220 17:51:21 -122.265759 0.019276 BFGS: 221 17:51:21 -121.950534 0.092165 BFGS: 222 17:51:21 -122.211698 0.015884 BFGS: 223 17:51:21 -122.173389 0.078039 BFGS: 224 17:51:21 -122.205291 0.015474 BFGS: 225 17:51:21 -122.200068 0.015141 BFGS: 226 17:51:21 -121.955632 0.012121 BFGS: 227 17:51:21 -121.952405 0.092351 BFGS: 228 17:51:21 -121.955502 0.091766 BFGS: 229 17:51:21 -122.053837 0.052361 BFGS: 230 17:51:21 -122.019504 0.087313 BFGS: 231 17:51:21 -122.036879 0.088440 BFGS: 232 17:51:21 -122.255649 0.032948 BFGS: 233 17:51:21 -122.164285 0.022458 BFGS: 234 17:51:21 -121.999805 0.087305 BFGS: 235 17:51:21 -122.114693 0.016304 BFGS: 236 17:51:21 -122.089216 0.086842 BFGS: 237 17:51:21 -122.107495 0.015029 BFGS: 238 17:51:21 -122.103410 0.014298 BFGS: 239 17:51:21 -122.058827 0.010972 BFGS: 240 17:51:21 -122.056298 0.084904 BFGS: 241 17:51:21 -122.058680 0.083502 BFGS: 242 17:51:21 -122.077643 0.087188 BFGS: 243 17:51:21 -122.119290 0.019978 BFGS: 244 17:51:21 -122.101356 0.014962 BFGS: 245 17:51:21 -122.072085 0.083524 BFGS: 246 17:51:21 -122.092021 0.084214 BFGS: 247 17:51:21 -122.169108 0.029987 BFGS: 248 17:51:21 -122.132909 0.018613 BFGS: 249 17:51:21 -122.081392 0.083773 BFGS: 250 17:51:21 -122.116327 0.083965 BFGS: 251 17:51:21 -122.226917 0.041751 BFGS: 252 17:51:21 -122.173403 0.023081 BFGS: 253 17:51:21 -122.097202 0.083464 BFGS: 254 17:51:21 -122.148528 0.015100 BFGS: 255 17:51:22 -122.137319 0.013215 BFGS: 256 17:51:22 -122.108359 0.082847 BFGS: 257 17:51:22 -122.131949 0.080403 BFGS: 258 17:51:22 -122.275289 0.046914 BFGS: 259 17:51:22 -122.208493 0.022258 BFGS: 260 17:51:22 -122.125527 0.082603 BFGS: 261 17:51:22 -122.182503 0.016320 BFGS: 262 17:51:22 -122.170138 0.014424 BFGS: 263 17:51:22 -122.135738 0.082167 BFGS: 264 17:51:22 -122.163866 0.078902 BFGS: 265 17:51:22 -122.333011 0.050228 BFGS: 266 17:51:22 -122.252910 0.023274 BFGS: 267 17:51:22 -122.152916 0.081998 BFGS: 268 17:51:22 -122.221210 0.017997 BFGS: 269 17:51:22 -122.205895 0.015871 BFGS: 270 17:51:22 -122.161347 0.081718 BFGS: 271 17:51:22 -122.197655 0.014693 BFGS: 272 17:51:22 -122.191960 0.013967 BFGS: 273 17:51:22 -122.155332 0.082223 BFGS: 274 17:51:22 -122.186826 0.078181 BFGS: 275 17:51:22 -122.391121 0.048293 BFGS: 276 17:51:22 -122.299956 0.024578 BFGS: 277 17:51:22 -122.171962 0.082031 BFGS: 278 17:51:22 -122.260738 0.019597 BFGS: 279 17:51:22 -122.240671 0.017215 BFGS: 280 17:51:22 -122.176564 0.081992 BFGS: 281 17:51:22 -122.228774 0.015826 BFGS: 282 17:51:22 -122.220473 0.015013 BFGS: 283 17:51:22 -122.162257 0.082981 BFGS: 284 17:51:22 -122.212217 0.015443 BFGS: 285 17:51:22 -122.205779 0.015693 BFGS: 286 17:51:22 -122.106323 0.086294 BFGS: 287 17:51:22 -122.193130 0.078984 BFGS: 288 17:51:22 -122.474492 0.034356 BFGS: 289 17:51:22 -122.379973 0.026451 BFGS: 290 17:51:22 -122.128426 0.020119 BFGS: 291 17:51:22 -122.108346 0.086899 BFGS: 292 17:51:22 -122.126404 0.083691 BFGS: 293 17:51:22 -122.297858 0.039994 BFGS: 294 17:51:22 -122.235199 0.019621 BFGS: 295 17:51:22 -122.171104 0.016649 BFGS: 296 17:51:22 -122.156027 0.081999 BFGS: 297 17:51:22 -122.169183 0.079768 BFGS: 298 17:51:22 -122.349404 0.041599 BFGS: 299 17:51:22 -122.282243 0.021950 BFGS: 300 17:51:22 -122.201986 0.080189 BFGS: 301 17:51:22 -122.261489 0.018246 BFGS: 302 17:51:22 -122.249906 0.016707 BFGS: 303 17:51:22 -122.199408 0.080706 BFGS: 304 17:51:22 -122.241327 0.015840 BFGS: 305 17:51:22 -122.234769 0.016045 BFGS: 306 17:51:22 -122.094586 0.086649 BFGS: 307 17:51:22 -122.213987 0.015846 BFGS: 308 17:51:22 -122.197637 0.078529 BFGS: 309 17:51:22 -122.211445 0.015422 BFGS: 310 17:51:22 -122.209351 0.015137 BFGS: 311 17:51:22 -122.102290 0.013862 BFGS: 312 17:51:22 -122.063031 0.015295 BFGS: 313 17:51:22 -121.900056 0.012329 BFGS: 314 17:51:22 -121.849884 0.092103 BFGS: 315 17:51:22 -121.902789 0.012139 BFGS: 316 17:51:22 -121.906160 0.090378 BFGS: 317 17:51:22 -121.942662 0.053910 BFGS: 318 17:51:22 -121.919540 0.092162 BFGS: 319 17:51:22 -121.927865 0.090579 BFGS: 320 17:51:22 -122.089633 0.087980 BFGS: 321 17:51:22 -122.315210 0.086081 BFGS: 322 17:51:22 -122.608922 0.061074 BFGS: 323 17:51:22 -122.501581 0.044656 BFGS: 324 17:51:22 -122.338074 0.023388 BFGS: 325 17:51:22 -122.141494 0.017442 BFGS: 326 17:51:22 -122.069620 0.018636 BFGS: 327 17:51:22 -121.872783 0.093102 BFGS: 328 17:51:22 -122.050734 0.083871 BFGS: 329 17:51:22 -122.475471 0.025723 BFGS: 330 17:51:22 -122.374633 0.021581 BFGS: 331 17:51:22 -121.909045 0.088672 BFGS: 332 17:51:22 -122.283562 0.017708 BFGS: 333 17:51:22 -122.221229 0.015080 BFGS: 334 17:51:22 -121.863698 0.000171 BFGS: 335 17:51:22 -121.859815 0.090806 BFGS: 336 17:51:22 -121.863622 0.090657 BFGS: 337 17:51:22 -122.333817 0.019806 BFGS: 338 17:51:23 -122.249261 0.016248 BFGS: 339 17:51:23 -121.864442 0.090627 BFGS: 340 17:51:23 -122.190614 0.013785 BFGS: 341 17:51:23 -122.147414 0.079492 BFGS: 342 17:51:23 -122.184185 0.078035 BFGS: 343 17:51:23 -122.656817 0.033497 BFGS: 344 17:51:23 -122.514519 0.027441 BFGS: 345 17:51:23 -122.042926 0.083621 BFGS: 346 17:51:23 -122.397667 0.022494 BFGS: 347 17:51:23 -122.322300 0.019315 BFGS: 348 17:51:23 -121.866130 0.090552 BFGS: 349 17:51:23 -122.241858 0.015935 BFGS: 350 17:51:23 -122.185493 0.013571 BFGS: 351 17:51:23 -121.862885 0.090680 BFGS: 352 17:51:23 -122.143369 0.079651 BFGS: 353 17:51:23 -122.615416 0.031727 BFGS: 354 17:51:23 -122.480580 0.026002 BFGS: 355 17:51:23 -122.009537 0.084929 BFGS: 356 17:51:23 -122.369856 0.021321 BFGS: 357 17:51:23 -122.297398 0.018267 BFGS: 358 17:51:23 -121.865684 0.090569 BFGS: 359 17:51:23 -122.224732 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-122.488590 0.026341 BFGS: 9770 17:55:43 -122.376424 0.021597 BFGS: 9771 17:55:43 -121.906233 0.088984 BFGS: 9772 17:55:43 -122.284317 0.017717 BFGS: 9773 17:55:43 -122.221383 0.015074 BFGS: 9774 17:55:43 -121.863608 0.090651 BFGS: 9775 17:55:43 -122.170197 0.078589 BFGS: 9776 17:55:43 -122.642433 0.032877 BFGS: 9777 17:55:43 -122.502776 0.026942 BFGS: 9778 17:55:43 -122.031589 0.084060 BFGS: 9779 17:55:43 -122.388089 0.022090 BFGS: 9780 17:55:43 -122.313742 0.018955 BFGS: 9781 17:55:43 -121.866033 0.090554 BFGS: 9782 17:55:43 -122.236018 0.015690 BFGS: 9783 17:55:43 -122.181197 0.078153 BFGS: 9784 17:55:43 -122.226862 0.015305 BFGS: 9785 17:55:43 -122.219392 0.014991 BFGS: 9786 17:55:43 -121.863260 0.090666 BFGS: 9787 17:55:43 -122.168690 0.078649 BFGS: 9788 17:55:43 -122.640949 0.032815 BFGS: 9789 17:55:43 -122.501547 0.026890 BFGS: 9790 17:55:43 -122.030326 0.084110 BFGS: 9791 17:55:43 -122.387073 0.022047 BFGS: 9792 17:55:43 -122.312825 0.018916 BFGS: 9793 17:55:43 -121.866017 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-121.862898 0.090680 BFGS: 9843 17:55:44 -122.332986 0.019773 BFGS: 9844 17:55:44 -122.248593 0.016220 BFGS: 9845 17:55:44 -121.864428 0.090628 BFGS: 9846 17:55:44 -122.190133 0.013765 BFGS: 9847 17:55:44 -122.147050 0.079506 BFGS: 9848 17:55:44 -122.183729 0.078053 BFGS: 9849 17:55:44 -122.656385 0.033479 BFGS: 9850 17:55:44 -122.514158 0.027426 BFGS: 9851 17:55:44 -122.042521 0.083637 BFGS: 9852 17:55:44 -122.397361 0.022481 BFGS: 9853 17:55:44 -122.322019 0.019303 BFGS: 9854 17:55:44 -121.866133 0.090554 BFGS: 9855 17:55:44 -122.241668 0.015927 BFGS: 9856 17:55:44 -122.185356 0.013565 BFGS: 9857 17:55:44 -121.862886 0.090680 BFGS: 9858 17:55:44 -122.143265 0.079655 BFGS: 9859 17:55:44 -122.615308 0.031722 BFGS: 9860 17:55:44 -122.480493 0.025998 BFGS: 9861 17:55:44 -122.009465 0.084931 BFGS: 9862 17:55:44 -122.369788 0.021318 BFGS: 9863 17:55:44 -122.297339 0.018264 BFGS: 9864 17:55:44 -121.865673 0.090571 BFGS: 9865 17:55:44 -122.224689 0.015213 BFGS: 9866 17:55:44 -122.172882 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-121.865875 0.090560 BFGS: 9916 17:55:44 -122.231172 0.015486 BFGS: 9917 17:55:44 -122.177649 0.078294 BFGS: 9918 17:55:44 -122.222343 0.015115 BFGS: 9919 17:55:44 -122.215118 0.014812 BFGS: 9920 17:55:44 -121.863099 0.090677 BFGS: 9921 17:55:44 -122.165522 0.078775 BFGS: 9922 17:55:44 -122.637862 0.032686 BFGS: 9923 17:55:44 -122.498985 0.026783 BFGS: 9924 17:55:44 -122.027742 0.006969 BFGS: 9925 17:55:44 -121.862774 0.090689 BFGS: 9926 17:55:44 -122.015892 0.084681 BFGS: 9927 17:55:44 -122.487026 0.026274 BFGS: 9928 17:55:44 -122.375144 0.021543 BFGS: 9929 17:55:44 -121.904978 0.089032 BFGS: 9930 17:55:44 -122.283268 0.017673 BFGS: 9931 17:55:44 -122.220460 0.015035 BFGS: 9932 17:55:44 -121.863610 0.090651 BFGS: 9933 17:55:44 -122.169519 0.078616 BFGS: 9934 17:55:44 -122.641746 0.032848 BFGS: 9935 17:55:44 -122.502211 0.026918 BFGS: 9936 17:55:44 -122.031034 0.084081 BFGS: 9937 17:55:45 -122.387628 0.022070 BFGS: 9938 17:55:45 -122.313329 0.018937 BFGS: 9939 17:55:45 -121.866032 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9964 17:55:45 -122.311678 0.018867 BFGS: 9965 17:55:45 -121.865988 0.090556 BFGS: 9966 17:55:45 -122.234600 0.015630 BFGS: 9967 17:55:45 -122.180159 0.078194 BFGS: 9968 17:55:45 -122.225539 0.015249 BFGS: 9969 17:55:45 -122.218143 0.014938 BFGS: 9970 17:55:45 -121.863390 0.000150 BFGS: 9971 17:55:45 -121.859807 0.090802 BFGS: 9972 17:55:45 -121.863316 0.090665 BFGS: 9973 17:55:45 -122.333500 0.019795 BFGS: 9974 17:55:45 -122.249001 0.016238 BFGS: 9975 17:55:45 -121.864437 0.090630 BFGS: 9976 17:55:45 -122.190427 0.013777 BFGS: 9977 17:55:45 -122.147274 0.079497 BFGS: 9978 17:55:45 -122.184008 0.078042 BFGS: 9979 17:55:45 -122.656692 0.033493 BFGS: 9980 17:55:45 -122.514403 0.027437 BFGS: 9981 17:55:45 -122.042705 0.083618 BFGS: 9982 17:55:45 -122.397542 0.022489 BFGS: 9983 17:55:45 -122.322170 0.019310 BFGS: 9984 17:55:45 -121.866130 0.090553 BFGS: 9985 17:55:45 -122.241770 0.015931 BFGS: 9986 17:55:45 -122.185430 0.013568 BFGS: 9987 17:55:45 -121.862956 0.000131 BFGS: 9988 17:55:45 -121.859801 0.090802 BFGS: 9989 17:55:45 -121.862882 0.090682 BFGS: 9990 17:55:45 -122.333120 0.019781 BFGS: 9991 17:55:45 -122.248681 0.016225 BFGS: 9992 17:55:45 -121.864438 0.090632 BFGS: 9993 17:55:45 -122.190198 0.013768 BFGS: 9994 17:55:45 -122.147099 0.079504 BFGS: 9995 17:55:45 -122.183790 0.078051 BFGS: 9996 17:55:45 -122.656479 0.033484 BFGS: 9997 17:55:45 -122.514228 0.027429 BFGS: 9998 17:55:45 -122.042551 0.083637 BFGS: 9999 17:55:45 -122.397411 0.022483 BFGS: 10000 17:55:45 -122.322057 0.019305 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.4732245318468338e-06 eV/Angstrom Maximum stress component: 0.00034694212484483666 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [7.01853977e-01 1.82719934e-28 7.71791179e-01] [1.00000000e+00 7.01853977e-01 7.71791179e-01] [2.98146023e-01 2.98146023e-01 7.71791179e-01] [1.00000000e+00 2.98146023e-01 2.28208821e-01] [2.98146023e-01 0.00000000e+00 2.28208821e-01] [7.01853977e-01 7.01853977e-01 2.28208821e-01]] cellpar = Cell([[9.56506880605876, -3.4642827586466956e-16, -1.5756221160008281e-35], [-4.78253440302938, 8.283592574992971, -2.1626995780220765e-35], [-4.0071896977287386e-35, 9.065647540042004e-35, 8.994972607823373]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.26317241e-06 4.57496593e-23 1.47322453e-06] [ 6.31586204e-07 -1.09393939e-06 1.47322453e-06] [ 6.31586204e-07 1.09393939e-06 1.47322453e-06] [-6.31586204e-07 1.09393939e-06 -1.47322453e-06] [ 1.26317241e-06 5.38956660e-22 -1.47322453e-06] [-6.31586204e-07 -1.09393939e-06 -1.47322453e-06]] stress = [-3.46942125e-04 -3.46942125e-04 -3.46864972e-04 -2.96040074e-25 -3.85709084e-39 -4.48647680e-20] energy per atom = -17.474579642202126 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0