element(s): ['O', 'Ti'] AFLOW prototype label: A2B_mP12_14_2e_e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.4475', '0.76966266', '0.79196588', '131.3381', '0.067313924', '0.67126273', '0.71991331', '0.44497439', '0.24200099', '0.96871002', '0.27644306', '0.95369266', '0.070423732'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Ti'] representative atom coordinates = [[0.93268608 0.67126273 0.34740061] [0.55502561 0.24200099 0.47626437] [0.72355694 0.95369266 0.20601933]] spacegroup = 14 cell = [[4.9146, 0, 0], [0, 4.9624, 0], [0.88066971681062, 0, 5.0296818278985]] ========================================= Step Time Energy fmax BFGS: 0 13:54:19 -68.332623 52.399065 BFGS: 1 13:54:19 -79.305930 27.337427 BFGS: 2 13:54:19 -84.592630 23.456278 BFGS: 3 13:54:19 -88.522295 20.562350 BFGS: 4 13:54:20 -91.499838 17.903513 BFGS: 5 13:54:20 -94.567817 15.731290 BFGS: 6 13:54:20 -97.478361 12.895138 BFGS: 7 13:54:20 -100.473185 11.019475 BFGS: 8 13:54:20 -103.565539 9.228567 BFGS: 9 13:54:20 -106.224638 7.510569 BFGS: 10 13:54:20 -108.320610 6.198017 BFGS: 11 13:54:20 -110.081822 4.761577 BFGS: 12 13:54:21 -111.478845 3.942617 BFGS: 13 13:54:21 -112.600721 3.369072 BFGS: 14 13:54:21 -113.499493 3.214650 BFGS: 15 13:54:21 -114.264001 4.537259 BFGS: 16 13:54:21 -114.975078 5.755678 BFGS: 17 13:54:22 -115.704091 6.913308 BFGS: 18 13:54:22 -116.491775 8.025147 BFGS: 19 13:54:22 -117.427991 8.452690 BFGS: 20 13:54:22 -118.272707 8.476636 BFGS: 21 13:54:22 -119.338245 9.062426 BFGS: 22 13:54:23 -120.563469 9.684800 BFGS: 23 13:54:23 -121.999105 10.355299 BFGS: 24 13:54:23 -123.710930 11.098641 BFGS: 25 13:54:23 -125.780462 11.926750 BFGS: 26 13:54:23 -128.296489 12.796737 BFGS: 27 13:54:23 -131.314543 13.597714 BFGS: 28 13:54:23 -134.669198 13.893967 BFGS: 29 13:54:23 -137.319379 12.997309 BFGS: 30 13:54:24 -138.560574 11.893645 BFGS: 31 13:54:24 -139.439914 11.330367 BFGS: 32 13:54:24 -140.281816 11.024267 BFGS: 33 13:54:24 -141.126754 10.827152 BFGS: 34 13:54:24 -141.981704 10.687466 BFGS: 35 13:54:24 -142.837467 10.559236 BFGS: 36 13:54:24 -143.696632 10.458857 BFGS: 37 13:54:24 -144.560063 10.347750 BFGS: 38 13:54:25 -145.434365 10.258714 BFGS: 39 13:54:25 -146.326528 10.180213 BFGS: 40 13:54:25 -147.247620 10.131496 BFGS: 41 13:54:25 -148.216930 10.263623 BFGS: 42 13:54:25 -149.262337 11.154427 BFGS: 43 13:54:25 -150.430559 12.119312 BFGS: 44 13:54:25 -151.785242 13.101740 BFGS: 45 13:54:26 -153.394748 13.982040 BFGS: 46 13:54:26 -155.316232 14.670316 BFGS: 47 13:54:26 -157.620366 15.093728 BFGS: 48 13:54:26 -160.388962 15.167198 BFGS: 49 13:54:26 -163.675099 14.634532 BFGS: 50 13:54:26 -167.363211 13.000483 BFGS: 51 13:54:26 -170.599017 13.220070 BFGS: 52 13:54:27 -172.399183 13.220471 BFGS: 53 13:54:27 -173.667582 13.142437 BFGS: 54 13:54:27 -174.784798 13.020317 BFGS: 55 13:54:27 -175.841687 12.878527 BFGS: 56 13:54:27 -176.864453 12.704863 BFGS: 57 13:54:27 -177.860146 12.484231 BFGS: 58 13:54:28 -178.833122 12.232684 BFGS: 59 13:54:28 -179.783656 11.941120 BFGS: 60 13:54:28 -180.711089 11.610736 BFGS: 61 13:54:28 -181.614343 11.228560 BFGS: 62 13:54:28 -182.491616 10.807082 BFGS: 63 13:54:28 -183.340419 10.333280 BFGS: 64 13:54:28 -184.159243 9.801987 BFGS: 65 13:54:28 -184.945541 9.206299 BFGS: 66 13:54:28 -185.696348 8.541219 BFGS: 67 13:54:28 -186.407657 7.795266 BFGS: 68 13:54:28 -187.075276 6.959657 BFGS: 69 13:54:28 -187.693239 6.017233 BFGS: 70 13:54:28 -188.255088 4.954534 BFGS: 71 13:54:28 -188.752377 3.738692 BFGS: 72 13:54:29 -189.176508 2.983089 BFGS: 73 13:54:29 -189.492922 2.792446 BFGS: 74 13:54:29 -189.710612 2.586954 BFGS: 75 13:54:29 -189.869882 2.382827 BFGS: 76 13:54:29 -190.028431 2.597273 BFGS: 77 13:54:29 -190.215795 2.775688 BFGS: 78 13:54:29 -190.399198 2.464347 BFGS: 79 13:54:29 -190.562444 2.585728 BFGS: 80 13:54:29 -190.697624 2.837640 BFGS: 81 13:54:29 -190.802602 3.257787 BFGS: 82 13:54:29 -190.882830 3.550400 BFGS: 83 13:54:29 -190.951242 4.010129 BFGS: 84 13:54:30 -191.018720 4.209809 BFGS: 85 13:54:30 -191.089234 4.561717 BFGS: 86 13:54:30 -191.159700 4.622546 BFGS: 87 13:54:30 -191.226574 4.664052 BFGS: 88 13:54:31 -191.281017 4.530743 BFGS: 89 13:54:31 -191.326425 4.309994 BFGS: 90 13:54:31 -191.363191 4.111843 BFGS: 91 13:54:31 -191.398081 4.009478 BFGS: 92 13:54:31 -191.436273 3.963350 BFGS: 93 13:54:31 -191.477429 3.970512 BFGS: 94 13:54:31 -191.590619 4.810552 BFGS: 95 13:54:31 -191.705004 5.571489 BFGS: 96 13:54:31 -191.822778 6.279555 BFGS: 97 13:54:31 -191.944059 6.921336 BFGS: 98 13:54:31 -192.070278 7.503717 BFGS: 99 13:54:31 -192.201111 8.005450 BFGS: 100 13:54:31 -192.333957 8.438388 BFGS: 101 13:54:32 -192.466647 8.780412 BFGS: 102 13:54:32 -192.598180 9.049968 BFGS: 103 13:54:32 -192.727478 9.252911 BFGS: 104 13:54:32 -192.855488 9.391578 BFGS: 105 13:54:32 -192.981690 9.475000 BFGS: 106 13:54:32 -193.108004 9.513193 BFGS: 107 13:54:32 -193.237899 9.486237 BFGS: 108 13:54:32 -193.369938 9.427675 BFGS: 109 13:54:32 -193.505473 9.320516 BFGS: 110 13:54:32 -193.646805 9.177501 BFGS: 111 13:54:32 -193.791685 9.008258 BFGS: 112 13:54:32 -193.941473 8.806747 BFGS: 113 13:54:32 -194.095509 8.584018 BFGS: 114 13:54:32 -194.253076 8.336077 BFGS: 115 13:54:32 -194.413934 8.082046 BFGS: 116 13:54:32 -194.575904 7.894735 BFGS: 117 13:54:32 -194.736838 7.766655 BFGS: 118 13:54:32 -194.897433 7.626447 BFGS: 119 13:54:32 -195.054062 7.486296 BFGS: 120 13:54:32 -195.208648 7.317559 BFGS: 121 13:54:32 -195.349905 7.165458 BFGS: 122 13:54:32 -195.482970 6.960420 BFGS: 123 13:54:32 -195.594464 6.763732 BFGS: 124 13:54:33 -195.687387 6.473311 BFGS: 125 13:54:33 -195.747012 6.175955 BFGS: 126 13:54:33 -195.775797 5.755598 BFGS: 127 13:54:33 -195.792459 5.599377 BFGS: 128 13:54:33 -195.826065 5.293032 BFGS: 129 13:54:33 -195.874492 5.054700 BFGS: 130 13:54:33 -195.917505 4.976375 BFGS: 131 13:54:33 -195.959500 4.991610 BFGS: 132 13:54:33 -196.004401 5.030462 BFGS: 133 13:54:33 -196.051376 5.069439 BFGS: 134 13:54:33 -196.100532 5.099145 BFGS: 135 13:54:33 -196.151324 5.117776 BFGS: 136 13:54:33 -196.203520 5.126484 BFGS: 137 13:54:33 -196.256850 5.125322 BFGS: 138 13:54:33 -196.311115 5.121172 BFGS: 139 13:54:33 -196.366165 5.109408 BFGS: 140 13:54:33 -196.421723 5.092126 BFGS: 141 13:54:33 -196.477718 5.070604 BFGS: 142 13:54:33 -196.534009 5.045804 BFGS: 143 13:54:33 -196.590507 5.018228 BFGS: 144 13:54:33 -196.647096 4.988309 BFGS: 145 13:54:33 -196.703687 4.956683 BFGS: 146 13:54:33 -196.760222 4.923831 BFGS: 147 13:54:33 -196.816550 4.889025 BFGS: 148 13:54:33 -196.872626 4.853162 BFGS: 149 13:54:33 -196.928383 4.816300 BFGS: 150 13:54:33 -196.983766 4.778671 BFGS: 151 13:54:34 -197.038722 4.740408 BFGS: 152 13:54:34 -197.093208 4.701644 BFGS: 153 13:54:34 -197.147181 4.662482 BFGS: 154 13:54:34 -197.200629 4.623016 BFGS: 155 13:54:34 -197.253445 4.583051 BFGS: 156 13:54:34 -197.305676 4.543127 BFGS: 157 13:54:34 -197.357296 4.503218 BFGS: 158 13:54:34 -197.408291 4.463229 BFGS: 159 13:54:34 -197.458651 4.423213 BFGS: 160 13:54:34 -197.508303 4.383038 BFGS: 161 13:54:34 -197.557330 4.343055 BFGS: 162 13:54:34 -197.605675 4.304222 BFGS: 163 13:54:34 -197.653306 4.264083 BFGS: 164 13:54:34 -197.700250 4.224333 BFGS: 165 13:54:34 -197.746548 4.185329 BFGS: 166 13:54:34 -197.792080 4.145424 BFGS: 167 13:54:34 -197.836974 4.106342 BFGS: 168 13:54:34 -197.881176 4.068148 BFGS: 169 13:54:34 -197.924687 4.029553 BFGS: 170 13:54:34 -197.967480 3.990906 BFGS: 171 13:54:34 -198.009591 3.952466 BFGS: 172 13:54:34 -198.051001 3.914492 BFGS: 173 13:54:34 -198.091721 3.876487 BFGS: 174 13:54:35 -198.131747 3.838638 BFGS: 175 13:54:35 -198.171010 3.800421 BFGS: 176 13:54:35 -198.209634 3.763084 BFGS: 177 13:54:35 -198.247598 3.726037 BFGS: 178 13:54:35 -198.284903 3.689151 BFGS: 179 13:54:35 -198.321519 3.652538 BFGS: 180 13:54:35 -198.357479 3.616122 BFGS: 181 13:54:35 -198.392800 3.579910 BFGS: 182 13:54:35 -198.427472 3.543805 BFGS: 183 13:54:35 -198.461509 3.507864 BFGS: 184 13:54:35 -198.494917 3.472048 BFGS: 185 13:54:35 -198.527709 3.436369 BFGS: 186 13:54:35 -198.559895 3.400797 BFGS: 187 13:54:35 -198.591497 3.365319 BFGS: 188 13:54:35 -198.622507 3.329738 BFGS: 189 13:54:35 -198.652967 3.295105 BFGS: 190 13:54:35 -198.682930 3.259941 BFGS: 191 13:54:35 -198.712326 3.224267 BFGS: 192 13:54:35 -198.741221 3.188467 BFGS: 193 13:54:35 -198.769638 3.152677 BFGS: 194 13:54:35 -198.797630 3.116864 BFGS: 195 13:54:36 -198.825117 3.111543 BFGS: 196 13:54:36 -198.852269 3.120120 BFGS: 197 13:54:36 -198.879081 3.128113 BFGS: 198 13:54:36 -198.905562 3.132586 BFGS: 199 13:54:36 -198.931768 3.135900 BFGS: 200 13:54:36 -198.957707 3.138433 BFGS: 201 13:54:36 -198.983408 3.139062 BFGS: 202 13:54:36 -199.008923 3.139163 BFGS: 203 13:54:36 -199.034372 3.136172 BFGS: 204 13:54:36 -199.059698 3.133289 BFGS: 205 13:54:36 -199.085106 3.138240 BFGS: 206 13:54:36 -199.110668 3.127930 BFGS: 207 13:54:36 -199.136211 3.121223 BFGS: 208 13:54:36 -199.161979 3.111929 BFGS: 209 13:54:36 -199.187957 3.103293 BFGS: 210 13:54:36 -199.214299 3.092968 BFGS: 211 13:54:36 -199.240982 3.084155 BFGS: 212 13:54:36 -199.268037 3.075596 BFGS: 213 13:54:36 -199.295830 3.065555 BFGS: 214 13:54:36 -199.325021 3.050389 BFGS: 215 13:54:36 -199.356339 3.030009 BFGS: 216 13:54:37 -199.390737 2.986783 BFGS: 217 13:54:37 -199.428249 2.942965 BFGS: 218 13:54:37 -199.470952 2.874353 BFGS: 219 13:54:37 -199.519712 2.799975 BFGS: 220 13:54:37 -199.577217 2.696428 BFGS: 221 13:54:37 -199.646357 2.585216 BFGS: 222 13:54:37 -199.731407 2.422957 BFGS: 223 13:54:37 -199.836327 2.254698 BFGS: 224 13:54:37 -199.960550 2.322314 BFGS: 225 13:54:37 -200.049609 2.698057 BFGS: 226 13:54:37 -200.197040 2.933454 BFGS: 227 13:54:37 -200.293303 3.107898 BFGS: 228 13:54:37 -200.358361 3.151866 BFGS: 229 13:54:37 -200.407223 3.100048 BFGS: 230 13:54:37 -200.449354 2.997258 BFGS: 231 13:54:37 -200.490473 2.828731 BFGS: 232 13:54:37 -200.530536 2.656241 BFGS: 233 13:54:37 -200.570608 2.454910 BFGS: 234 13:54:37 -200.608786 2.299726 BFGS: 235 13:54:37 -200.645882 2.069084 BFGS: 236 13:54:37 -200.679749 1.856934 BFGS: 237 13:54:37 -200.710600 1.579380 BFGS: 238 13:54:37 -200.736918 1.313258 BFGS: 239 13:54:37 -200.758555 1.004442 BFGS: 240 13:54:38 -200.774908 0.714918 BFGS: 241 13:54:38 -200.786226 0.685366 BFGS: 242 13:54:38 -200.793710 0.669462 BFGS: 243 13:54:38 -200.799879 0.590406 BFGS: 244 13:54:38 -200.808652 0.493860 BFGS: 245 13:54:38 -200.813220 0.317352 BFGS: 246 13:54:38 -200.816175 0.257867 BFGS: 247 13:54:38 -200.818098 0.211804 BFGS: 248 13:54:38 -200.819312 0.185122 BFGS: 249 13:54:38 -200.819767 0.175379 BFGS: 250 13:54:38 -200.819866 0.197983 BFGS: 251 13:54:38 -200.819898 0.198516 BFGS: 252 13:54:38 -200.819919 0.191155 BFGS: 253 13:54:38 -200.819930 0.184608 BFGS: 254 13:54:38 -200.819945 0.177083 BFGS: 255 13:54:38 -200.819973 0.167309 BFGS: 256 13:54:38 -200.820047 0.153783 BFGS: 257 13:54:38 -200.820224 0.167268 BFGS: 258 13:54:38 -200.820638 0.181805 BFGS: 259 13:54:38 -200.821455 0.180161 BFGS: 260 13:54:39 -200.822617 0.147093 BFGS: 261 13:54:39 -200.823509 0.082933 BFGS: 262 13:54:39 -200.823770 0.022719 BFGS: 263 13:54:39 -200.823794 0.004238 BFGS: 264 13:54:39 -200.823796 0.001860 BFGS: 265 13:54:39 -200.823796 0.001077 BFGS: 266 13:54:39 -200.823796 0.000363 BFGS: 267 13:54:39 -200.823796 0.000152 BFGS: 268 13:54:39 -200.823796 0.000045 BFGS: 269 13:54:39 -200.823796 0.000011 BFGS: 270 13:54:39 -200.823796 0.000002 BFGS: 271 13:54:39 -200.823796 0.000000 BFGS: 272 13:54:39 -200.823796 0.000000 BFGS: 273 13:54:39 -200.823796 0.000000 BFGS: 274 13:54:39 -200.823796 0.000000 BFGS: 275 13:54:39 -200.823796 0.000000 BFGS: 276 13:54:39 -200.823796 0.000000 Minimization converged after 276 steps. Maximum force component: 4.239950803471069e-09 eV/Angstrom Maximum stress component: 2.4841094519270097e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.13608991 0.90443418 0.41263619] [0.86391009 0.40443418 0.08736381] [0.86391009 0.09556582 0.58736381] [0.13608991 0.59556582 0.91263619] [0.69999607 0.38535563 0.37011798] [0.30000393 0.88535563 0.12988202] [0.30000393 0.61464437 0.62988202] [0.69999607 0.11464437 0.87011798] [0.73860258 0.8862877 0.24641084] [0.26139742 0.3862877 0.25358916] [0.26139742 0.1137123 0.75358916] [0.73860258 0.6137123 0.74641084]] cellpar = Cell([[3.4119485493234682, 1.315070583745231e-17, 2.5506555208439132], [-2.0564372807034408e-17, 4.255162013077052, 2.3942343375685048e-17], [-1.1031952880597364, 2.0851904524844805e-17, 5.2046487470616185]]) forces = [[-2.23752725e-09 -1.60782125e-09 2.37686125e-09] [ 2.23752725e-09 -1.60782125e-09 -2.37686125e-09] [ 2.23752725e-09 1.60782125e-09 -2.37686125e-09] [-2.23752725e-09 1.60782125e-09 2.37686125e-09] [-5.32073495e-10 3.51543423e-09 2.44909715e-09] [ 5.32073495e-10 3.51543423e-09 -2.44909715e-09] [ 5.32073495e-10 -3.51543423e-09 -2.44909715e-09] [-5.32073495e-10 -3.51543423e-09 2.44909715e-09] [ 9.45163730e-10 -4.23995080e-09 -2.29611993e-09] [-9.45163730e-10 -4.23995080e-09 2.29611993e-09] [-9.45163730e-10 4.23995080e-09 2.29611993e-09] [ 9.45163730e-10 4.23995080e-09 -2.29611993e-09]] stress = [-3.02384457e-11 -2.48410945e-10 -8.17664533e-11 -9.98880700e-29 -1.56853742e-11 1.46942626e-27] energy per atom = -16.73531633480472 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0