element(s): ['O', 'Ti'] AFLOW prototype label: A2B_mP12_11_4e_2e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', '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: ['11.508', '0.34392596', '0.53848627', '92.1894', '0.85707112', '0.83755525', '0.78207661', '0.34399313', '0.064152503', '0.46367014', '0.60563977', '0.95200051', '0.74243766', '0.044480606', '0.90065783', '0.55167874'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Ti', 'Ti'] representative atom coordinates = [[0.16244475 0.25 0.85707112] [0.65600687 0.25 0.78207661] [0.53632986 0.25 0.0641525 ] [0.04799949 0.25 0.60563977] [0.95551939 0.25 0.74243766] [0.44832126 0.25 0.90065783]] spacegroup = 11 cell = [[6.1969, 0, 0], [0, 3.9579, 0], [0.43963943231158, 0, 11.4995991743]] ========================================= Step Time Energy fmax BFGS: 0 15:55:13 198.480539 636.048198 BFGS: 1 15:55:14 119.025534 284.130587 BFGS: 2 15:55:14 94.438363 274.553585 BFGS: 3 15:55:14 77.814844 255.011711 BFGS: 4 15:55:14 61.832436 241.881238 BFGS: 5 15:55:15 46.654055 219.376883 BFGS: 6 15:55:15 37.247016 208.041812 BFGS: 7 15:55:15 27.734235 193.653407 BFGS: 8 15:55:15 19.055056 183.588412 BFGS: 9 15:55:16 11.596932 172.677173 BFGS: 10 15:55:16 4.011296 160.953920 BFGS: 11 15:55:16 -3.748637 147.619327 BFGS: 12 15:55:16 -11.714731 132.196897 BFGS: 13 15:55:17 -19.671754 114.922437 BFGS: 14 15:55:17 -27.170461 96.935987 BFGS: 15 15:55:17 -34.019382 79.070522 BFGS: 16 15:55:17 -40.060484 62.086333 BFGS: 17 15:55:17 -45.180745 46.615703 BFGS: 18 15:55:18 -49.317867 33.108292 BFGS: 19 15:55:18 -52.216944 22.776289 BFGS: 20 15:55:18 -54.028068 15.722725 BFGS: 21 15:55:18 -55.170696 10.973920 BFGS: 22 15:55:18 -55.940712 8.303478 BFGS: 23 15:55:18 -56.520544 6.668019 BFGS: 24 15:55:18 -57.011270 5.538615 BFGS: 25 15:55:18 -57.464878 4.789417 BFGS: 26 15:55:18 -57.906757 4.865897 BFGS: 27 15:55:18 -58.348384 4.949019 BFGS: 28 15:55:18 -58.791762 5.036521 BFGS: 29 15:55:18 -59.236966 5.126122 BFGS: 30 15:55:18 -59.682849 5.221942 BFGS: 31 15:55:18 -60.127811 5.324796 BFGS: 32 15:55:18 -60.570561 5.437184 BFGS: 33 15:55:18 -61.010264 5.562462 BFGS: 34 15:55:18 -61.446260 5.690389 BFGS: 35 15:55:18 -61.878729 5.828989 BFGS: 36 15:55:18 -62.308148 5.969805 BFGS: 37 15:55:18 -62.735799 6.115515 BFGS: 38 15:55:18 -63.163269 6.271711 BFGS: 39 15:55:19 -63.592206 6.430220 BFGS: 40 15:55:19 -64.023180 6.591600 BFGS: 41 15:55:19 -64.455706 6.755709 BFGS: 42 15:55:19 -64.900127 6.931861 BFGS: 43 15:55:19 -65.368176 7.117246 BFGS: 44 15:55:19 -65.868902 7.303556 BFGS: 45 15:55:19 -66.409317 7.490962 BFGS: 46 15:55:19 -66.994487 7.668906 BFGS: 47 15:55:19 -67.628782 7.839224 BFGS: 48 15:55:19 -68.317083 7.989243 BFGS: 49 15:55:19 -69.061094 8.126993 BFGS: 50 15:55:19 -69.862733 8.255985 BFGS: 51 15:55:19 -70.716433 8.372735 BFGS: 52 15:55:19 -71.608987 8.479537 BFGS: 53 15:55:19 -72.538430 8.576165 BFGS: 54 15:55:19 -73.501808 8.665815 BFGS: 55 15:55:19 -74.496400 8.741903 BFGS: 56 15:55:19 -75.518170 8.875832 BFGS: 57 15:55:19 -76.561890 9.084529 BFGS: 58 15:55:19 -77.621882 9.282492 BFGS: 59 15:55:19 -78.690233 9.449513 BFGS: 60 15:55:19 -79.758555 9.589906 BFGS: 61 15:55:20 -80.818098 9.695933 BFGS: 62 15:55:20 -81.833445 9.784255 BFGS: 63 15:55:20 -82.836719 9.841280 BFGS: 64 15:55:20 -83.824844 9.860985 BFGS: 65 15:55:20 -84.796305 9.849988 BFGS: 66 15:55:20 -85.749462 9.807747 BFGS: 67 15:55:20 -86.684744 9.738952 BFGS: 68 15:55:20 -87.604638 9.656766 BFGS: 69 15:55:20 -88.511987 9.552981 BFGS: 70 15:55:20 -89.410664 9.446181 BFGS: 71 15:55:20 -90.304881 9.335835 BFGS: 72 15:55:20 -91.198936 9.230002 BFGS: 73 15:55:20 -92.096511 9.135184 BFGS: 74 15:55:20 -93.000683 9.858582 BFGS: 75 15:55:20 -93.913767 10.661366 BFGS: 76 15:55:20 -94.834648 11.447236 BFGS: 77 15:55:20 -95.776350 12.191397 BFGS: 78 15:55:20 -96.746271 12.856280 BFGS: 79 15:55:21 -97.749176 13.418131 BFGS: 80 15:55:21 -98.786306 13.863019 BFGS: 81 15:55:21 -99.855454 14.190587 BFGS: 82 15:55:21 -100.954503 14.407964 BFGS: 83 15:55:21 -102.076916 14.535427 BFGS: 84 15:55:21 -103.218649 14.591817 BFGS: 85 15:55:21 -104.375908 14.596312 BFGS: 86 15:55:21 -105.545366 14.563584 BFGS: 87 15:55:21 -106.726738 14.512463 BFGS: 88 15:55:21 -107.917933 14.426694 BFGS: 89 15:55:21 -109.116378 14.322025 BFGS: 90 15:55:21 -110.317570 14.201772 BFGS: 91 15:55:21 -111.520516 14.062029 BFGS: 92 15:55:21 -112.716764 13.908325 BFGS: 93 15:55:22 -113.907554 13.724148 BFGS: 94 15:55:22 -115.084543 13.517819 BFGS: 95 15:55:22 -116.242048 13.287564 BFGS: 96 15:55:22 -117.372596 13.035824 BFGS: 97 15:55:23 -118.467622 12.771597 BFGS: 98 15:55:23 -119.519604 12.475391 BFGS: 99 15:55:23 -120.516383 12.154626 BFGS: 100 15:55:24 -121.447841 11.814116 BFGS: 101 15:55:24 -122.306128 11.450950 BFGS: 102 15:55:24 -123.086934 11.067884 BFGS: 103 15:55:25 -123.792156 10.668027 BFGS: 104 15:55:25 -124.434434 10.242693 BFGS: 105 15:55:25 -125.034683 9.801133 BFGS: 106 15:55:25 -125.626101 9.321686 BFGS: 107 15:55:25 -126.246156 9.462644 BFGS: 108 15:55:25 -126.935625 10.271368 BFGS: 109 15:55:26 -127.721040 11.022018 BFGS: 110 15:55:26 -128.496748 11.582126 BFGS: 111 15:55:26 -129.273324 11.971712 BFGS: 112 15:55:27 -130.046961 12.206082 BFGS: 113 15:55:27 -130.812947 12.298506 BFGS: 114 15:55:27 -131.563691 12.275766 BFGS: 115 15:55:28 -132.290349 12.123625 BFGS: 116 15:55:28 -132.989849 11.863157 BFGS: 117 15:55:28 -133.661555 11.507952 BFGS: 118 15:55:29 -134.307253 11.076775 BFGS: 119 15:55:29 -134.933217 12.047108 BFGS: 120 15:55:29 -135.545181 13.168214 BFGS: 121 15:55:30 -136.147765 14.189948 BFGS: 122 15:55:30 -136.746082 15.139390 BFGS: 123 15:55:30 -137.341879 16.047947 BFGS: 124 15:55:31 -137.939726 16.946263 BFGS: 125 15:55:31 -138.538559 17.851179 BFGS: 126 15:55:31 -139.139799 18.769960 BFGS: 127 15:55:32 -139.742650 19.692880 BFGS: 128 15:55:32 -140.347665 20.609327 BFGS: 129 15:55:32 -140.953709 21.487104 BFGS: 130 15:55:33 -141.563531 22.298399 BFGS: 131 15:55:33 -142.174623 23.010904 BFGS: 132 15:55:33 -142.787371 23.577807 BFGS: 133 15:55:33 -143.401321 23.949650 BFGS: 134 15:55:34 -144.017302 24.060468 BFGS: 135 15:55:34 -144.618491 23.848348 BFGS: 136 15:55:34 -145.185142 23.256166 BFGS: 137 15:55:35 -145.716679 22.253809 BFGS: 138 15:55:35 -146.215270 20.842154 BFGS: 139 15:55:36 -146.689642 19.053361 BFGS: 140 15:55:36 -147.156194 16.962661 BFGS: 141 15:55:36 -147.640460 15.561057 BFGS: 142 15:55:36 -148.180892 17.490314 BFGS: 143 15:55:37 -148.824592 19.308068 BFGS: 144 15:55:37 -149.576693 20.811033 BFGS: 145 15:55:37 -150.369188 21.807449 BFGS: 146 15:55:37 -151.218024 22.415937 BFGS: 147 15:55:38 -152.127887 22.718862 BFGS: 148 15:55:38 -153.098530 22.803516 BFGS: 149 15:55:38 -154.129846 22.718461 BFGS: 150 15:55:39 -155.190229 22.503686 BFGS: 151 15:55:39 -156.218363 22.196268 BFGS: 152 15:55:39 -157.234444 21.798231 BFGS: 153 15:55:39 -158.255764 21.309028 BFGS: 154 15:55:40 -159.263393 20.748007 BFGS: 155 15:55:40 -160.215393 20.158932 BFGS: 156 15:55:40 -161.132067 19.555456 BFGS: 157 15:55:40 -162.029305 18.937905 BFGS: 158 15:55:40 -162.915202 18.298548 BFGS: 159 15:55:41 -163.801850 17.626067 BFGS: 160 15:55:41 -164.691364 16.910404 BFGS: 161 15:55:41 -165.589905 16.141090 BFGS: 162 15:55:41 -166.500574 15.308092 BFGS: 163 15:55:41 -167.418561 14.419335 BFGS: 164 15:55:42 -168.342094 13.480215 BFGS: 165 15:55:42 -169.267664 12.499021 BFGS: 166 15:55:42 -170.190757 11.487533 BFGS: 167 15:55:43 -171.103440 10.468800 BFGS: 168 15:55:43 -171.997413 9.468725 BFGS: 169 15:55:43 -172.877330 8.914576 BFGS: 170 15:55:43 -173.732588 8.581545 BFGS: 171 15:55:44 -174.570395 8.209672 BFGS: 172 15:55:44 -175.388868 8.392452 BFGS: 173 15:55:44 -176.182044 8.762427 BFGS: 174 15:55:45 -176.961087 9.099584 BFGS: 175 15:55:45 -177.722999 9.399612 BFGS: 176 15:55:45 -178.472410 9.645733 BFGS: 177 15:55:46 -179.209304 9.833944 BFGS: 178 15:55:46 -179.939596 9.945304 BFGS: 179 15:55:46 -180.669741 9.942024 BFGS: 180 15:55:47 -181.373775 9.768922 BFGS: 181 15:55:47 -182.003706 9.379749 BFGS: 182 15:55:47 -182.567816 8.861937 BFGS: 183 15:55:47 -183.082689 8.332919 BFGS: 184 15:55:48 -183.571238 7.734767 BFGS: 185 15:55:48 -184.039532 7.121596 BFGS: 186 15:55:48 -184.447504 7.758278 BFGS: 187 15:55:49 -184.881603 8.050806 BFGS: 188 15:55:49 -185.349432 8.031634 BFGS: 189 15:55:49 -185.833089 7.729783 BFGS: 190 15:55:50 -186.273354 7.158293 BFGS: 191 15:55:50 -186.625580 6.337550 BFGS: 192 15:55:50 -186.892062 5.221661 BFGS: 193 15:55:51 -187.089973 4.109565 BFGS: 194 15:55:51 -187.313421 3.389510 BFGS: 195 15:55:51 -187.528249 2.913926 BFGS: 196 15:55:52 -187.671969 2.414766 BFGS: 197 15:55:52 -187.753764 1.799762 BFGS: 198 15:55:52 -187.817020 1.216314 BFGS: 199 15:55:52 -187.894066 0.843149 BFGS: 200 15:55:53 -187.920642 0.577675 BFGS: 201 15:55:53 -187.930012 0.564640 BFGS: 202 15:55:53 -187.933721 0.596928 BFGS: 203 15:55:53 -187.936434 0.692363 BFGS: 204 15:55:54 -187.938821 0.741563 BFGS: 205 15:55:54 -187.940938 0.728027 BFGS: 206 15:55:55 -187.942708 0.702047 BFGS: 207 15:55:55 -187.944502 0.681246 BFGS: 208 15:55:56 -187.946497 0.694315 BFGS: 209 15:55:56 -187.948224 0.733228 BFGS: 210 15:55:56 -187.949207 0.772472 BFGS: 211 15:55:56 -187.949666 0.782040 BFGS: 212 15:55:57 -187.949976 0.772783 BFGS: 213 15:55:57 -187.950342 0.748782 BFGS: 214 15:55:57 -187.950910 0.712799 BFGS: 215 15:55:57 -187.951965 0.662941 BFGS: 216 15:55:58 -187.954128 0.598253 BFGS: 217 15:55:58 -187.958642 0.518296 BFGS: 218 15:55:58 -187.967318 0.607448 BFGS: 219 15:55:59 -187.978075 0.682188 BFGS: 220 15:55:59 -187.989453 0.708467 BFGS: 221 15:55:59 -188.000056 0.677023 BFGS: 222 15:56:00 -188.005474 0.555859 BFGS: 223 15:56:00 -188.006524 0.493853 BFGS: 224 15:56:00 -188.008309 0.436663 BFGS: 225 15:56:01 -188.010502 0.515090 BFGS: 226 15:56:01 -188.014166 0.628476 BFGS: 227 15:56:01 -188.017987 0.671776 BFGS: 228 15:56:02 -188.020893 0.613238 BFGS: 229 15:56:02 -188.022716 0.516212 BFGS: 230 15:56:02 -188.024547 0.456863 BFGS: 231 15:56:03 -188.027944 0.529264 BFGS: 232 15:56:03 -188.034794 0.566227 BFGS: 233 15:56:03 -188.042477 0.538867 BFGS: 234 15:56:03 -188.050976 0.478217 BFGS: 235 15:56:03 -188.059798 0.446787 BFGS: 236 15:56:04 -188.068164 0.369498 BFGS: 237 15:56:04 -188.074812 0.228877 BFGS: 238 15:56:04 -188.077100 0.060569 BFGS: 239 15:56:04 -188.077302 0.040678 BFGS: 240 15:56:04 -188.077436 0.008768 BFGS: 241 15:56:04 -188.077438 0.003885 BFGS: 242 15:56:04 -188.077439 0.001143 BFGS: 243 15:56:04 -188.077439 0.000319 BFGS: 244 15:56:05 -188.077439 0.000110 BFGS: 245 15:56:05 -188.077439 0.000039 BFGS: 246 15:56:05 -188.077439 0.000008 BFGS: 247 15:56:05 -188.077439 0.000003 BFGS: 248 15:56:06 -188.077439 0.000001 BFGS: 249 15:56:06 -188.077439 0.000000 BFGS: 250 15:56:06 -188.077439 0.000000 BFGS: 251 15:56:06 -188.077439 0.000000 BFGS: 252 15:56:07 -188.077439 0.000000 BFGS: 253 15:56:07 -188.077439 0.000000 Minimization converged after 253 steps. Maximum force component: 5.657969540801e-09 eV/Angstrom Maximum stress component: 3.1383115580483016e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.25 0.25 0.89165733] [0.75 0.75 0.10834267] [0.75 0.25 0.60834267] [0.25 0.75 0.39165733] [0.75 0.25 0.15222267] [0.25 0.75 0.84777733] [0.25 0.25 0.34777733] [0.75 0.75 0.65222267] [0.25 0.25 0.61890034] [0.75 0.75 0.38109966] [0.75 0.25 0.88109966] [0.25 0.75 0.11890034]] cellpar = Cell([[4.21713628232535, -4.5717473501625953e-17, -0.6346008924129601], [-1.2024495501950997e-17, 2.7241447652227593, -5.332146188848789e-18], [1.1894827762679279, -4.165532032111393e-17, 7.904512952627936]]) forces = [[-4.92806349e-09 5.04658066e-26 1.57318180e-09] [ 4.92806349e-09 -5.04658066e-26 -1.57318180e-09] [-4.13498867e-09 4.67287328e-26 8.28744322e-11] [ 4.13498867e-09 -4.67287328e-26 -8.28744322e-11] [ 7.19661427e-10 -2.83347263e-26 5.65796954e-09] [-7.19661427e-10 2.83347263e-26 -5.65796954e-09] [ 8.44155583e-10 -1.37905228e-26 1.17686803e-09] [-8.44155583e-10 1.37905228e-26 -1.17686803e-09] [ 5.46567928e-09 -5.60178426e-26 -1.73171114e-09] [-5.46567928e-09 5.60178426e-26 1.73171114e-09] [ 3.51235397e-09 -2.79872662e-26 -3.36441877e-09] [-3.51235397e-09 2.79872662e-26 3.36441877e-09]] stress = [-3.13831156e-10 2.07377553e-10 -4.11870456e-11 -7.17262130e-29 -1.81814224e-11 -1.75714178e-27] energy per atom = -15.673119897805087 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mP12_11_4e_2e, while relaxed is A2B_oC12_63_2c_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.