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 16:31:18 -68.332623 52.3991 BFGS: 1 16:31:19 -79.305930 27.3374 BFGS: 2 16:31:19 -84.592630 23.4563 BFGS: 3 16:31:19 -88.522295 20.5623 BFGS: 4 16:31:19 -91.499838 17.9035 BFGS: 5 16:31:20 -94.567817 15.7313 BFGS: 6 16:31:20 -97.478361 12.8951 BFGS: 7 16:31:21 -100.473185 11.0195 BFGS: 8 16:31:21 -103.565539 9.2286 BFGS: 9 16:31:21 -106.224638 7.5106 BFGS: 10 16:31:21 -108.320610 6.1980 BFGS: 11 16:31:21 -110.081822 4.7616 BFGS: 12 16:31:22 -111.478845 3.9426 BFGS: 13 16:31:22 -112.600721 3.3691 BFGS: 14 16:31:22 -113.499493 3.2146 BFGS: 15 16:31:23 -114.264001 4.5373 BFGS: 16 16:31:23 -114.975078 5.7557 BFGS: 17 16:31:23 -115.704091 6.9133 BFGS: 18 16:31:23 -116.491775 8.0251 BFGS: 19 16:31:23 -117.427991 8.4527 BFGS: 20 16:31:24 -118.272707 8.4766 BFGS: 21 16:31:24 -119.338245 9.0624 BFGS: 22 16:31:24 -120.563469 9.6848 BFGS: 23 16:31:24 -121.999105 10.3553 BFGS: 24 16:31:24 -123.710930 11.0986 BFGS: 25 16:31:24 -125.780462 11.9268 BFGS: 26 16:31:25 -128.296489 12.7967 BFGS: 27 16:31:25 -131.314543 13.5977 BFGS: 28 16:31:26 -134.669198 13.8940 BFGS: 29 16:31:26 -137.319379 12.9973 BFGS: 30 16:31:26 -138.560574 11.8936 BFGS: 31 16:31:26 -139.439914 11.3304 BFGS: 32 16:31:27 -140.281816 11.0243 BFGS: 33 16:31:27 -141.126754 10.8272 BFGS: 34 16:31:27 -141.981704 10.6875 BFGS: 35 16:31:27 -142.837467 10.5592 BFGS: 36 16:31:27 -143.696632 10.4589 BFGS: 37 16:31:27 -144.560063 10.3477 BFGS: 38 16:31:28 -145.434365 10.2587 BFGS: 39 16:31:28 -146.326528 10.1802 BFGS: 40 16:31:28 -147.247620 10.1315 BFGS: 41 16:31:29 -148.216930 10.2636 BFGS: 42 16:31:29 -149.262337 11.1544 BFGS: 43 16:31:29 -150.430559 12.1193 BFGS: 44 16:31:30 -151.785242 13.1017 BFGS: 45 16:31:30 -153.394748 13.9820 BFGS: 46 16:31:30 -155.316232 14.6703 BFGS: 47 16:31:30 -157.620366 15.0937 BFGS: 48 16:31:31 -160.388962 15.1672 BFGS: 49 16:31:31 -163.675099 14.6345 BFGS: 50 16:31:31 -167.363211 13.0005 BFGS: 51 16:31:32 -170.599017 13.2201 BFGS: 52 16:31:32 -172.399183 13.2205 BFGS: 53 16:31:32 -173.667582 13.1424 BFGS: 54 16:31:33 -174.784798 13.0203 BFGS: 55 16:31:33 -175.841687 12.8785 BFGS: 56 16:31:33 -176.864453 12.7049 BFGS: 57 16:31:34 -177.860146 12.4842 BFGS: 58 16:31:34 -178.833122 12.2327 BFGS: 59 16:31:34 -179.783656 11.9411 BFGS: 60 16:31:35 -180.711089 11.6107 BFGS: 61 16:31:35 -181.614343 11.2286 BFGS: 62 16:31:35 -182.491616 10.8071 BFGS: 63 16:31:36 -183.340419 10.3333 BFGS: 64 16:31:36 -184.159243 9.8020 BFGS: 65 16:31:37 -184.945541 9.2063 BFGS: 66 16:31:37 -185.696348 8.5412 BFGS: 67 16:31:37 -186.407657 7.7953 BFGS: 68 16:31:38 -187.075276 6.9597 BFGS: 69 16:31:38 -187.693239 6.0172 BFGS: 70 16:31:38 -188.255088 4.9545 BFGS: 71 16:31:39 -188.752377 3.7387 BFGS: 72 16:31:39 -189.176508 2.9831 BFGS: 73 16:31:40 -189.492922 2.7924 BFGS: 74 16:31:40 -189.710612 2.5870 BFGS: 75 16:31:41 -189.869882 2.3828 BFGS: 76 16:31:41 -190.028431 2.5973 BFGS: 77 16:31:41 -190.215795 2.7757 BFGS: 78 16:31:41 -190.399198 2.4643 BFGS: 79 16:31:42 -190.562444 2.5857 BFGS: 80 16:31:42 -190.697624 2.8376 BFGS: 81 16:31:42 -190.802602 3.2578 BFGS: 82 16:31:43 -190.882830 3.5504 BFGS: 83 16:31:43 -190.951242 4.0101 BFGS: 84 16:31:43 -191.018720 4.2098 BFGS: 85 16:31:44 -191.089234 4.5617 BFGS: 86 16:31:44 -191.159700 4.6225 BFGS: 87 16:31:44 -191.226574 4.6641 BFGS: 88 16:31:45 -191.281017 4.5307 BFGS: 89 16:31:45 -191.326425 4.3100 BFGS: 90 16:31:46 -191.363191 4.1118 BFGS: 91 16:31:46 -191.398081 4.0095 BFGS: 92 16:31:46 -191.436273 3.9634 BFGS: 93 16:31:47 -191.477429 3.9705 BFGS: 94 16:31:47 -191.590619 4.8106 BFGS: 95 16:31:48 -191.705004 5.5715 BFGS: 96 16:31:49 -191.822778 6.2796 BFGS: 97 16:31:49 -191.944059 6.9213 BFGS: 98 16:31:49 -192.070278 7.5037 BFGS: 99 16:31:50 -192.201111 8.0054 BFGS: 100 16:31:50 -192.333957 8.4384 BFGS: 101 16:31:51 -192.466647 8.7804 BFGS: 102 16:31:51 -192.598180 9.0500 BFGS: 103 16:31:51 -192.727478 9.2529 BFGS: 104 16:31:52 -192.855488 9.3916 BFGS: 105 16:31:52 -192.981690 9.4750 BFGS: 106 16:31:52 -193.108004 9.5132 BFGS: 107 16:31:53 -193.237899 9.4862 BFGS: 108 16:31:53 -193.369938 9.4277 BFGS: 109 16:31:54 -193.505473 9.3205 BFGS: 110 16:31:54 -193.646805 9.1775 BFGS: 111 16:31:54 -193.791685 9.0083 BFGS: 112 16:31:55 -193.941473 8.8067 BFGS: 113 16:31:55 -194.095509 8.5840 BFGS: 114 16:31:56 -194.253076 8.3361 BFGS: 115 16:31:56 -194.413934 8.0820 BFGS: 116 16:31:57 -194.575904 7.8947 BFGS: 117 16:31:57 -194.736838 7.7667 BFGS: 118 16:31:57 -194.897433 7.6264 BFGS: 119 16:31:58 -195.054062 7.4863 BFGS: 120 16:31:58 -195.208648 7.3176 BFGS: 121 16:31:59 -195.349905 7.1655 BFGS: 122 16:31:59 -195.482970 6.9604 BFGS: 123 16:32:00 -195.594464 6.7637 BFGS: 124 16:32:00 -195.687387 6.4733 BFGS: 125 16:32:00 -195.747012 6.1760 BFGS: 126 16:32:01 -195.775797 5.7556 BFGS: 127 16:32:01 -195.792459 5.5994 BFGS: 128 16:32:02 -195.826065 5.2930 BFGS: 129 16:32:02 -195.874492 5.0547 BFGS: 130 16:32:02 -195.917505 4.9764 BFGS: 131 16:32:02 -195.959500 4.9916 BFGS: 132 16:32:03 -196.004401 5.0305 BFGS: 133 16:32:03 -196.051376 5.0694 BFGS: 134 16:32:04 -196.100532 5.0991 BFGS: 135 16:32:04 -196.151324 5.1178 BFGS: 136 16:32:04 -196.203520 5.1265 BFGS: 137 16:32:05 -196.256850 5.1253 BFGS: 138 16:32:05 -196.311115 5.1212 BFGS: 139 16:32:06 -196.366165 5.1094 BFGS: 140 16:32:07 -196.421723 5.0921 BFGS: 141 16:32:07 -196.477718 5.0706 BFGS: 142 16:32:07 -196.534009 5.0458 BFGS: 143 16:32:08 -196.590507 5.0182 BFGS: 144 16:32:08 -196.647096 4.9883 BFGS: 145 16:32:08 -196.703687 4.9567 BFGS: 146 16:32:09 -196.760222 4.9238 BFGS: 147 16:32:09 -196.816550 4.8890 BFGS: 148 16:32:10 -196.872626 4.8532 BFGS: 149 16:32:10 -196.928383 4.8163 BFGS: 150 16:32:10 -196.983766 4.7787 BFGS: 151 16:32:11 -197.038722 4.7404 BFGS: 152 16:32:11 -197.093208 4.7016 BFGS: 153 16:32:11 -197.147181 4.6625 BFGS: 154 16:32:12 -197.200629 4.6230 BFGS: 155 16:32:12 -197.253445 4.5831 BFGS: 156 16:32:12 -197.305676 4.5431 BFGS: 157 16:32:13 -197.357296 4.5032 BFGS: 158 16:32:13 -197.408291 4.4632 BFGS: 159 16:32:14 -197.458651 4.4232 BFGS: 160 16:32:14 -197.508303 4.3830 BFGS: 161 16:32:15 -197.557330 4.3431 BFGS: 162 16:32:15 -197.605675 4.3042 BFGS: 163 16:32:16 -197.653306 4.2641 BFGS: 164 16:32:16 -197.700250 4.2243 BFGS: 165 16:32:16 -197.746548 4.1853 BFGS: 166 16:32:17 -197.792080 4.1454 BFGS: 167 16:32:17 -197.836974 4.1063 BFGS: 168 16:32:18 -197.881176 4.0681 BFGS: 169 16:32:18 -197.924687 4.0296 BFGS: 170 16:32:18 -197.967480 3.9909 BFGS: 171 16:32:19 -198.009591 3.9525 BFGS: 172 16:32:19 -198.051001 3.9145 BFGS: 173 16:32:19 -198.091721 3.8765 BFGS: 174 16:32:20 -198.131747 3.8386 BFGS: 175 16:32:20 -198.171010 3.8004 BFGS: 176 16:32:21 -198.209634 3.7631 BFGS: 177 16:32:21 -198.247598 3.7260 BFGS: 178 16:32:21 -198.284903 3.6892 BFGS: 179 16:32:22 -198.321519 3.6525 BFGS: 180 16:32:22 -198.357479 3.6161 BFGS: 181 16:32:22 -198.392800 3.5799 BFGS: 182 16:32:23 -198.427472 3.5438 BFGS: 183 16:32:23 -198.461509 3.5079 BFGS: 184 16:32:23 -198.494917 3.4720 BFGS: 185 16:32:24 -198.527709 3.4364 BFGS: 186 16:32:24 -198.559895 3.4008 BFGS: 187 16:32:25 -198.591497 3.3653 BFGS: 188 16:32:25 -198.622507 3.3297 BFGS: 189 16:32:25 -198.652967 3.2951 BFGS: 190 16:32:26 -198.682930 3.2599 BFGS: 191 16:32:26 -198.712326 3.2243 BFGS: 192 16:32:26 -198.741221 3.1885 BFGS: 193 16:32:27 -198.769638 3.1527 BFGS: 194 16:32:27 -198.797630 3.1169 BFGS: 195 16:32:27 -198.825117 3.1115 BFGS: 196 16:32:28 -198.852269 3.1201 BFGS: 197 16:32:28 -198.879081 3.1281 BFGS: 198 16:32:28 -198.905562 3.1326 BFGS: 199 16:32:29 -198.931768 3.1359 BFGS: 200 16:32:29 -198.957707 3.1384 BFGS: 201 16:32:29 -198.983408 3.1391 BFGS: 202 16:32:29 -199.008923 3.1392 BFGS: 203 16:32:30 -199.034372 3.1362 BFGS: 204 16:32:30 -199.059698 3.1333 BFGS: 205 16:32:30 -199.085106 3.1382 BFGS: 206 16:32:31 -199.110668 3.1279 BFGS: 207 16:32:31 -199.136211 3.1212 BFGS: 208 16:32:31 -199.161979 3.1119 BFGS: 209 16:32:32 -199.187957 3.1033 BFGS: 210 16:32:32 -199.214299 3.0930 BFGS: 211 16:32:32 -199.240982 3.0842 BFGS: 212 16:32:33 -199.268037 3.0756 BFGS: 213 16:32:33 -199.295830 3.0656 BFGS: 214 16:32:33 -199.325021 3.0504 BFGS: 215 16:32:33 -199.356339 3.0300 BFGS: 216 16:32:34 -199.390737 2.9868 BFGS: 217 16:32:34 -199.428249 2.9430 BFGS: 218 16:32:35 -199.470952 2.8744 BFGS: 219 16:32:35 -199.519712 2.8000 BFGS: 220 16:32:35 -199.577217 2.6964 BFGS: 221 16:32:36 -199.646357 2.5852 BFGS: 222 16:32:36 -199.731407 2.4230 BFGS: 223 16:32:36 -199.836327 2.2547 BFGS: 224 16:32:37 -199.960550 2.3223 BFGS: 225 16:32:37 -200.049609 2.6981 BFGS: 226 16:32:38 -200.197040 2.9335 BFGS: 227 16:32:38 -200.293303 3.1079 BFGS: 228 16:32:39 -200.358361 3.1519 BFGS: 229 16:32:39 -200.407223 3.1000 BFGS: 230 16:32:39 -200.449354 2.9973 BFGS: 231 16:32:40 -200.490473 2.8287 BFGS: 232 16:32:40 -200.530536 2.6562 BFGS: 233 16:32:40 -200.570608 2.4549 BFGS: 234 16:32:40 -200.608786 2.2997 BFGS: 235 16:32:41 -200.645882 2.0691 BFGS: 236 16:32:41 -200.679749 1.8569 BFGS: 237 16:32:41 -200.710600 1.5794 BFGS: 238 16:32:42 -200.736918 1.3133 BFGS: 239 16:32:42 -200.758555 1.0044 BFGS: 240 16:32:43 -200.774908 0.7149 BFGS: 241 16:32:43 -200.786226 0.6854 BFGS: 242 16:32:43 -200.793710 0.6695 BFGS: 243 16:32:43 -200.799879 0.5904 BFGS: 244 16:32:44 -200.808652 0.4939 BFGS: 245 16:32:44 -200.813220 0.3174 BFGS: 246 16:32:45 -200.816175 0.2579 BFGS: 247 16:32:45 -200.818098 0.2118 BFGS: 248 16:32:46 -200.819312 0.1851 BFGS: 249 16:32:46 -200.819767 0.1754 BFGS: 250 16:32:46 -200.819866 0.1980 BFGS: 251 16:32:47 -200.819898 0.1985 BFGS: 252 16:32:47 -200.819919 0.1912 BFGS: 253 16:32:47 -200.819930 0.1846 BFGS: 254 16:32:48 -200.819945 0.1771 BFGS: 255 16:32:48 -200.819973 0.1673 BFGS: 256 16:32:48 -200.820047 0.1538 BFGS: 257 16:32:48 -200.820224 0.1673 BFGS: 258 16:32:48 -200.820638 0.1818 BFGS: 259 16:32:48 -200.821455 0.1802 BFGS: 260 16:32:49 -200.822617 0.1471 BFGS: 261 16:32:49 -200.823509 0.0829 BFGS: 262 16:32:49 -200.823770 0.0227 BFGS: 263 16:32:49 -200.823794 0.0042 BFGS: 264 16:32:49 -200.823796 0.0019 BFGS: 265 16:32:50 -200.823796 0.0011 BFGS: 266 16:32:50 -200.823796 0.0004 BFGS: 267 16:32:50 -200.823796 0.0002 BFGS: 268 16:32:50 -200.823796 0.0000 BFGS: 269 16:32:51 -200.823796 0.0000 BFGS: 270 16:32:51 -200.823796 0.0000 BFGS: 271 16:32:51 -200.823796 0.0000 BFGS: 272 16:32:52 -200.823796 0.0000 BFGS: 273 16:32:52 -200.823796 0.0000 BFGS: 274 16:32:52 -200.823796 0.0000 BFGS: 275 16:32:52 -200.823796 0.0000 BFGS: 276 16:32:53 -200.823796 0.0000 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