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 15:55:13 -68.332623 52.399065 BFGS: 1 15:55:14 -79.305930 27.337427 BFGS: 2 15:55:14 -84.592630 23.456278 BFGS: 3 15:55:15 -88.522295 20.562350 BFGS: 4 15:55:15 -91.499838 17.903513 BFGS: 5 15:55:16 -94.567817 15.731290 BFGS: 6 15:55:16 -97.478361 12.895138 BFGS: 7 15:55:17 -100.473185 11.019475 BFGS: 8 15:55:17 -103.565539 9.228567 BFGS: 9 15:55:17 -106.224638 7.510569 BFGS: 10 15:55:18 -108.320610 6.198017 BFGS: 11 15:55:18 -110.081822 4.761577 BFGS: 12 15:55:19 -111.478845 3.942617 BFGS: 13 15:55:19 -112.600721 3.369072 BFGS: 14 15:55:19 -113.499493 3.214650 BFGS: 15 15:55:19 -114.264001 4.537259 BFGS: 16 15:55:19 -114.975078 5.755678 BFGS: 17 15:55:19 -115.704091 6.913308 BFGS: 18 15:55:19 -116.491775 8.025147 BFGS: 19 15:55:19 -117.427991 8.452690 BFGS: 20 15:55:19 -118.272707 8.476636 BFGS: 21 15:55:19 -119.338245 9.062426 BFGS: 22 15:55:19 -120.563469 9.684800 BFGS: 23 15:55:19 -121.999105 10.355299 BFGS: 24 15:55:19 -123.710930 11.098641 BFGS: 25 15:55:19 -125.780462 11.926750 BFGS: 26 15:55:19 -128.296489 12.796737 BFGS: 27 15:55:19 -131.314543 13.597714 BFGS: 28 15:55:19 -134.669198 13.893967 BFGS: 29 15:55:19 -137.319379 12.997309 BFGS: 30 15:55:19 -138.560574 11.893645 BFGS: 31 15:55:20 -139.439914 11.330367 BFGS: 32 15:55:20 -140.281816 11.024267 BFGS: 33 15:55:20 -141.126754 10.827152 BFGS: 34 15:55:20 -141.981704 10.687466 BFGS: 35 15:55:20 -142.837467 10.559236 BFGS: 36 15:55:20 -143.696632 10.458857 BFGS: 37 15:55:20 -144.560063 10.347750 BFGS: 38 15:55:20 -145.434365 10.258714 BFGS: 39 15:55:20 -146.326528 10.180213 BFGS: 40 15:55:20 -147.247620 10.131496 BFGS: 41 15:55:20 -148.216930 10.263623 BFGS: 42 15:55:20 -149.262337 11.154427 BFGS: 43 15:55:20 -150.430559 12.119312 BFGS: 44 15:55:20 -151.785242 13.101740 BFGS: 45 15:55:20 -153.394748 13.982040 BFGS: 46 15:55:20 -155.316232 14.670316 BFGS: 47 15:55:20 -157.620366 15.093728 BFGS: 48 15:55:20 -160.388962 15.167198 BFGS: 49 15:55:20 -163.675099 14.634532 BFGS: 50 15:55:20 -167.363211 13.000483 BFGS: 51 15:55:20 -170.599017 13.220070 BFGS: 52 15:55:21 -172.399183 13.220471 BFGS: 53 15:55:21 -173.667582 13.142437 BFGS: 54 15:55:21 -174.784798 13.020317 BFGS: 55 15:55:22 -175.841687 12.878527 BFGS: 56 15:55:22 -176.864453 12.704863 BFGS: 57 15:55:22 -177.860146 12.484231 BFGS: 58 15:55:22 -178.833122 12.232684 BFGS: 59 15:55:23 -179.783656 11.941120 BFGS: 60 15:55:23 -180.711089 11.610736 BFGS: 61 15:55:23 -181.614343 11.228560 BFGS: 62 15:55:23 -182.491616 10.807082 BFGS: 63 15:55:24 -183.340419 10.333280 BFGS: 64 15:55:24 -184.159243 9.801987 BFGS: 65 15:55:24 -184.945541 9.206299 BFGS: 66 15:55:25 -185.696348 8.541219 BFGS: 67 15:55:25 -186.407657 7.795266 BFGS: 68 15:55:25 -187.075276 6.959657 BFGS: 69 15:55:25 -187.693239 6.017233 BFGS: 70 15:55:26 -188.255088 4.954534 BFGS: 71 15:55:26 -188.752377 3.738692 BFGS: 72 15:55:26 -189.176508 2.983089 BFGS: 73 15:55:26 -189.492922 2.792446 BFGS: 74 15:55:27 -189.710612 2.586954 BFGS: 75 15:55:27 -189.869882 2.382827 BFGS: 76 15:55:28 -190.028431 2.597273 BFGS: 77 15:55:28 -190.215795 2.775688 BFGS: 78 15:55:28 -190.399198 2.464347 BFGS: 79 15:55:29 -190.562444 2.585728 BFGS: 80 15:55:29 -190.697624 2.837640 BFGS: 81 15:55:29 -190.802602 3.257787 BFGS: 82 15:55:29 -190.882830 3.550400 BFGS: 83 15:55:30 -190.951242 4.010129 BFGS: 84 15:55:30 -191.018720 4.209809 BFGS: 85 15:55:30 -191.089234 4.561717 BFGS: 86 15:55:30 -191.159700 4.622546 BFGS: 87 15:55:31 -191.226574 4.664052 BFGS: 88 15:55:31 -191.281017 4.530743 BFGS: 89 15:55:31 -191.326425 4.309994 BFGS: 90 15:55:31 -191.363191 4.111843 BFGS: 91 15:55:32 -191.398081 4.009478 BFGS: 92 15:55:32 -191.436273 3.963350 BFGS: 93 15:55:33 -191.477429 3.970512 BFGS: 94 15:55:33 -191.590619 4.810554 BFGS: 95 15:55:34 -191.705005 5.571489 BFGS: 96 15:55:34 -191.822778 6.279553 BFGS: 97 15:55:34 -191.944061 6.921331 BFGS: 98 15:55:35 -192.070282 7.503706 BFGS: 99 15:55:35 -192.201117 8.005434 BFGS: 100 15:55:35 -192.333966 8.438366 BFGS: 101 15:55:36 -192.466659 8.780382 BFGS: 102 15:55:36 -192.598197 9.049930 BFGS: 103 15:55:37 -192.727499 9.252865 BFGS: 104 15:55:37 -192.855514 9.391525 BFGS: 105 15:55:38 -192.981722 9.474939 BFGS: 106 15:55:38 -193.108043 9.513124 BFGS: 107 15:55:38 -193.237944 9.486161 BFGS: 108 15:55:38 -193.369991 9.427592 BFGS: 109 15:55:38 -193.505533 9.320429 BFGS: 110 15:55:39 -193.646872 9.177410 BFGS: 111 15:55:39 -193.791759 9.008163 BFGS: 112 15:55:39 -193.941555 8.806651 BFGS: 113 15:55:39 -194.095598 8.583919 BFGS: 114 15:55:39 -194.253172 8.335977 BFGS: 115 15:55:40 -194.414038 8.081945 BFGS: 116 15:55:40 -194.576016 7.894615 BFGS: 117 15:55:40 -194.736959 7.766536 BFGS: 118 15:55:40 -194.897561 7.626332 BFGS: 119 15:55:41 -195.054198 7.486184 BFGS: 120 15:55:41 -195.208789 7.317453 BFGS: 121 15:55:41 -195.350053 7.165368 BFGS: 122 15:55:41 -195.483122 6.960336 BFGS: 123 15:55:42 -195.594619 6.763680 BFGS: 124 15:55:42 -195.687542 6.473274 BFGS: 125 15:55:42 -195.747166 6.175952 BFGS: 126 15:55:42 -195.775945 5.755613 BFGS: 127 15:55:43 -195.792604 5.599395 BFGS: 128 15:55:43 -195.826213 5.292909 BFGS: 129 15:55:43 -195.874632 5.054474 BFGS: 130 15:55:43 -195.917641 4.976098 BFGS: 131 15:55:44 -195.959636 4.991316 BFGS: 132 15:55:44 -196.004537 5.030166 BFGS: 133 15:55:44 -196.051513 5.069146 BFGS: 134 15:55:44 -196.100669 5.098855 BFGS: 135 15:55:45 -196.151461 5.117489 BFGS: 136 15:55:45 -196.203658 5.126200 BFGS: 137 15:55:45 -196.256988 5.125042 BFGS: 138 15:55:46 -196.311253 5.120894 BFGS: 139 15:55:46 -196.366303 5.109132 BFGS: 140 15:55:46 -196.421861 5.091852 BFGS: 141 15:55:46 -196.477856 5.070332 BFGS: 142 15:55:46 -196.534148 5.045534 BFGS: 143 15:55:46 -196.590647 5.017961 BFGS: 144 15:55:46 -196.647236 4.988044 BFGS: 145 15:55:46 -196.703827 4.956420 BFGS: 146 15:55:46 -196.760362 4.923569 BFGS: 147 15:55:46 -196.816691 4.888764 BFGS: 148 15:55:47 -196.872769 4.852903 BFGS: 149 15:55:47 -196.928526 4.816042 BFGS: 150 15:55:47 -196.983911 4.778414 BFGS: 151 15:55:47 -197.038868 4.740151 BFGS: 152 15:55:47 -197.093355 4.701388 BFGS: 153 15:55:47 -197.147330 4.662227 BFGS: 154 15:55:47 -197.200780 4.622760 BFGS: 155 15:55:47 -197.253598 4.582796 BFGS: 156 15:55:47 -197.305831 4.542871 BFGS: 157 15:55:47 -197.357454 4.502961 BFGS: 158 15:55:47 -197.408452 4.462972 BFGS: 159 15:55:47 -197.458814 4.422955 BFGS: 160 15:55:48 -197.508469 4.382779 BFGS: 161 15:55:48 -197.557500 4.342794 BFGS: 162 15:55:48 -197.605848 4.303959 BFGS: 163 15:55:48 -197.653483 4.263818 BFGS: 164 15:55:48 -197.700430 4.224066 BFGS: 165 15:55:48 -197.746732 4.185060 BFGS: 166 15:55:48 -197.792269 4.145152 BFGS: 167 15:55:48 -197.837167 4.106067 BFGS: 168 15:55:48 -197.881373 4.067869 BFGS: 169 15:55:48 -197.924888 4.029270 BFGS: 170 15:55:48 -197.967686 3.990619 BFGS: 171 15:55:48 -198.009802 3.952174 BFGS: 172 15:55:48 -198.051216 3.914196 BFGS: 173 15:55:49 -198.091941 3.876186 BFGS: 174 15:55:49 -198.131973 3.838331 BFGS: 175 15:55:49 -198.171241 3.800108 BFGS: 176 15:55:49 -198.209871 3.762765 BFGS: 177 15:55:49 -198.247841 3.725712 BFGS: 178 15:55:49 -198.285152 3.688818 BFGS: 179 15:55:49 -198.321773 3.652198 BFGS: 180 15:55:49 -198.357740 3.615774 BFGS: 181 15:55:50 -198.393067 3.579553 BFGS: 182 15:55:50 -198.427744 3.543440 BFGS: 183 15:55:50 -198.461788 3.507489 BFGS: 184 15:55:50 -198.495203 3.471664 BFGS: 185 15:55:50 -198.528002 3.435974 BFGS: 186 15:55:50 -198.560194 3.400391 BFGS: 187 15:55:51 -198.591803 3.364902 BFGS: 188 15:55:51 -198.622820 3.329308 BFGS: 189 15:55:51 -198.653287 3.294663 BFGS: 190 15:55:51 -198.683257 3.259486 BFGS: 191 15:55:51 -198.712619 3.223480 BFGS: 192 15:55:52 -198.741549 3.188033 BFGS: 193 15:55:52 -198.769980 3.152236 BFGS: 194 15:55:52 -198.797980 3.116372 BFGS: 195 15:55:52 -198.825477 3.111060 BFGS: 196 15:55:53 -198.852637 3.119659 BFGS: 197 15:55:53 -198.879458 3.127638 BFGS: 198 15:55:53 -198.905948 3.132124 BFGS: 199 15:55:53 -198.932163 3.135427 BFGS: 200 15:55:53 -198.958110 3.137969 BFGS: 201 15:55:54 -198.983819 3.138589 BFGS: 202 15:55:54 -199.009343 3.138697 BFGS: 203 15:55:54 -199.034801 3.135697 BFGS: 204 15:55:54 -199.060135 3.132822 BFGS: 205 15:55:54 -199.085554 3.137766 BFGS: 206 15:55:54 -199.111126 3.127465 BFGS: 207 15:55:54 -199.136679 3.120748 BFGS: 208 15:55:54 -199.162456 3.111467 BFGS: 209 15:55:54 -199.188445 3.102824 BFGS: 210 15:55:54 -199.214798 3.092516 BFGS: 211 15:55:54 -199.241492 3.083706 BFGS: 212 15:55:54 -199.268557 3.075198 BFGS: 213 15:55:55 -199.296357 3.065207 BFGS: 214 15:55:55 -199.325547 3.050219 BFGS: 215 15:55:55 -199.356854 3.030039 BFGS: 216 15:55:55 -199.391211 2.987263 BFGS: 217 15:55:55 -199.428658 2.943844 BFGS: 218 15:55:55 -199.471239 2.876101 BFGS: 219 15:55:55 -199.519811 2.802383 BFGS: 220 15:55:55 -199.577007 2.700500 BFGS: 221 15:55:55 -199.645675 2.590141 BFGS: 222 15:55:55 -199.729998 2.431447 BFGS: 223 15:55:55 -199.833876 2.263223 BFGS: 224 15:55:55 -199.956968 2.304868 BFGS: 225 15:55:55 -200.090665 2.501442 BFGS: 226 15:55:55 -200.208792 2.796948 BFGS: 227 15:55:55 -200.296437 2.972964 BFGS: 228 15:55:55 -200.359151 3.077113 BFGS: 229 15:55:55 -200.408825 3.059625 BFGS: 230 15:55:55 -200.451664 2.999715 BFGS: 231 15:55:55 -200.492194 2.859145 BFGS: 232 15:55:55 -200.531303 2.708930 BFGS: 233 15:55:55 -200.569885 2.508650 BFGS: 234 15:55:55 -200.606943 2.303450 BFGS: 235 15:55:55 -200.642864 2.060948 BFGS: 236 15:55:55 -200.676192 1.813531 BFGS: 237 15:55:55 -200.706922 1.541293 BFGS: 238 15:55:55 -200.733742 1.274286 BFGS: 239 15:55:55 -200.756458 0.984147 BFGS: 240 15:55:55 -200.774166 0.774416 BFGS: 241 15:55:55 -200.787050 0.668067 BFGS: 242 15:55:55 -200.795129 0.616633 BFGS: 243 15:55:55 -200.799943 0.559843 BFGS: 244 15:55:55 -200.807590 0.509885 BFGS: 245 15:55:55 -200.812339 0.322241 BFGS: 246 15:55:55 -200.815403 0.259765 BFGS: 247 15:55:55 -200.817472 0.227902 BFGS: 248 15:55:55 -200.818886 0.209284 BFGS: 249 15:55:55 -200.819533 0.178636 BFGS: 250 15:55:55 -200.819702 0.195139 BFGS: 251 15:55:55 -200.819758 0.202765 BFGS: 252 15:55:55 -200.819793 0.199748 BFGS: 253 15:55:55 -200.819806 0.190411 BFGS: 254 15:55:56 -200.819817 0.183536 BFGS: 255 15:55:56 -200.819837 0.175315 BFGS: 256 15:55:56 -200.819883 0.163742 BFGS: 257 15:55:56 -200.819996 0.160482 BFGS: 258 15:55:56 -200.820264 0.187984 BFGS: 259 15:55:57 -200.820847 0.218675 BFGS: 260 15:55:57 -200.821870 0.223013 BFGS: 261 15:55:57 -200.823040 0.160517 BFGS: 262 15:55:57 -200.823672 0.057691 BFGS: 263 15:55:58 -200.823786 0.012738 BFGS: 264 15:55:58 -200.823795 0.005120 BFGS: 265 15:55:58 -200.823796 0.002148 BFGS: 266 15:55:58 -200.823796 0.000947 BFGS: 267 15:55:58 -200.823796 0.000250 BFGS: 268 15:55:58 -200.823796 0.000117 BFGS: 269 15:55:58 -200.823796 0.000045 BFGS: 270 15:55:58 -200.823796 0.000007 BFGS: 271 15:55:58 -200.823796 0.000001 BFGS: 272 15:55:58 -200.823796 0.000001 BFGS: 273 15:55:58 -200.823796 0.000000 BFGS: 274 15:55:58 -200.823796 0.000000 BFGS: 275 15:55:58 -200.823796 0.000000 BFGS: 276 15:55:58 -200.823796 0.000000 BFGS: 277 15:55:58 -200.823796 0.000000 Minimization converged after 277 steps. Maximum force component: 3.7466173399944465e-09 eV/Angstrom Maximum stress component: 3.06739051400727e-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([[3.4114936203258805, 3.6605045468927546e-17, 2.5512639549332423], [-2.8597228152221376e-17, 4.255162013071288, 1.9759846383230246e-17], [-1.1041234489042397, 1.7782948903067336e-17, 5.2044519244165075]]) forces = [[-2.01400137e-09 -2.52999478e-09 3.05845031e-09] [ 2.01400137e-09 -2.52999478e-09 -3.05845031e-09] [ 2.01400137e-09 2.52999478e-09 -3.05845031e-09] [-2.01400137e-09 2.52999478e-09 3.05845031e-09] [-6.90319468e-10 3.69723374e-09 2.96088312e-09] [ 6.90319468e-10 3.69723374e-09 -2.96088312e-09] [ 6.90319468e-10 -3.69723374e-09 -2.96088312e-09] [-6.90319468e-10 -3.69723374e-09 2.96088312e-09] [ 9.99832654e-10 -3.74661734e-09 -2.29575529e-09] [-9.99832654e-10 -3.74661734e-09 2.29575529e-09] [-9.99832654e-10 3.74661734e-09 2.29575529e-09] [ 9.99832654e-10 3.74661734e-09 -2.29575529e-09]] stress = [ 2.29146011e-11 -3.06739051e-10 -5.08838786e-11 -3.91714236e-28 -7.63363436e-11 2.74368962e-27] energy per atom = -16.73531633480476 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0