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 14:57:55 198.480539 636.048198 BFGS: 1 14:57:56 119.025534 284.130587 BFGS: 2 14:57:56 94.438363 274.553585 BFGS: 3 14:57:56 77.814844 255.011711 BFGS: 4 14:57:57 61.832436 241.881238 BFGS: 5 14:57:57 46.654055 219.376883 BFGS: 6 14:57:57 37.247016 208.041812 BFGS: 7 14:57:58 27.734235 193.653407 BFGS: 8 14:57:58 19.055056 183.588412 BFGS: 9 14:57:58 11.596932 172.677173 BFGS: 10 14:57:59 4.011296 160.953920 BFGS: 11 14:57:59 -3.748637 147.619327 BFGS: 12 14:57:59 -11.714731 132.196897 BFGS: 13 14:58:00 -19.671754 114.922437 BFGS: 14 14:58:00 -27.170461 96.935987 BFGS: 15 14:58:01 -34.019382 79.070522 BFGS: 16 14:58:01 -40.060484 62.086333 BFGS: 17 14:58:01 -45.180745 46.615703 BFGS: 18 14:58:01 -49.317867 33.108292 BFGS: 19 14:58:02 -52.216944 22.776289 BFGS: 20 14:58:02 -54.028068 15.722725 BFGS: 21 14:58:02 -55.170696 10.973920 BFGS: 22 14:58:03 -55.940712 8.303478 BFGS: 23 14:58:03 -56.520544 6.668019 BFGS: 24 14:58:03 -57.011270 5.538615 BFGS: 25 14:58:04 -57.464878 4.789417 BFGS: 26 14:58:04 -57.906757 4.865897 BFGS: 27 14:58:05 -58.348384 4.949019 BFGS: 28 14:58:05 -58.791762 5.036521 BFGS: 29 14:58:05 -59.236966 5.126122 BFGS: 30 14:58:06 -59.682849 5.221942 BFGS: 31 14:58:06 -60.127811 5.324796 BFGS: 32 14:58:06 -60.570561 5.437184 BFGS: 33 14:58:07 -61.010264 5.562462 BFGS: 34 14:58:07 -61.446260 5.690389 BFGS: 35 14:58:08 -61.878729 5.828989 BFGS: 36 14:58:08 -62.308148 5.969805 BFGS: 37 14:58:08 -62.735799 6.115515 BFGS: 38 14:58:09 -63.163269 6.271711 BFGS: 39 14:58:09 -63.592206 6.430220 BFGS: 40 14:58:09 -64.023180 6.591600 BFGS: 41 14:58:10 -64.455706 6.755709 BFGS: 42 14:58:10 -64.900127 6.931861 BFGS: 43 14:58:10 -65.368176 7.117246 BFGS: 44 14:58:11 -65.868902 7.303556 BFGS: 45 14:58:11 -66.409317 7.490962 BFGS: 46 14:58:12 -66.994487 7.668906 BFGS: 47 14:58:12 -67.628782 7.839224 BFGS: 48 14:58:12 -68.317083 7.989243 BFGS: 49 14:58:13 -69.061094 8.126993 BFGS: 50 14:58:13 -69.862733 8.255985 BFGS: 51 14:58:13 -70.716433 8.372735 BFGS: 52 14:58:14 -71.608987 8.479537 BFGS: 53 14:58:14 -72.538430 8.576165 BFGS: 54 14:58:15 -73.501808 8.665815 BFGS: 55 14:58:15 -74.496400 8.741903 BFGS: 56 14:58:16 -75.518170 8.875832 BFGS: 57 14:58:16 -76.561890 9.084529 BFGS: 58 14:58:17 -77.621882 9.282492 BFGS: 59 14:58:17 -78.690233 9.449513 BFGS: 60 14:58:18 -79.758555 9.589906 BFGS: 61 14:58:18 -80.818098 9.695933 BFGS: 62 14:58:18 -81.833445 9.784255 BFGS: 63 14:58:19 -82.836719 9.841280 BFGS: 64 14:58:19 -83.824844 9.860985 BFGS: 65 14:58:20 -84.796305 9.849988 BFGS: 66 14:58:20 -85.749462 9.807747 BFGS: 67 14:58:21 -86.684744 9.738952 BFGS: 68 14:58:21 -87.604638 9.656766 BFGS: 69 14:58:21 -88.511987 9.552981 BFGS: 70 14:58:22 -89.410664 9.446181 BFGS: 71 14:58:22 -90.304881 9.335835 BFGS: 72 14:58:23 -91.198936 9.230002 BFGS: 73 14:58:23 -92.096511 9.135184 BFGS: 74 14:58:24 -93.000683 9.858582 BFGS: 75 14:58:24 -93.913767 10.661366 BFGS: 76 14:58:24 -94.834648 11.447236 BFGS: 77 14:58:25 -95.776350 12.191397 BFGS: 78 14:58:25 -96.746271 12.856280 BFGS: 79 14:58:26 -97.749176 13.418131 BFGS: 80 14:58:26 -98.786306 13.863019 BFGS: 81 14:58:27 -99.855454 14.190587 BFGS: 82 14:58:27 -100.954503 14.407964 BFGS: 83 14:58:28 -102.076916 14.535427 BFGS: 84 14:58:28 -103.218649 14.591817 BFGS: 85 14:58:29 -104.375908 14.596312 BFGS: 86 14:58:29 -105.545366 14.563584 BFGS: 87 14:58:30 -106.726738 14.512463 BFGS: 88 14:58:30 -107.917933 14.426694 BFGS: 89 14:58:31 -109.116378 14.322025 BFGS: 90 14:58:32 -110.317570 14.201772 BFGS: 91 14:58:32 -111.520516 14.062029 BFGS: 92 14:58:33 -112.716764 13.908325 BFGS: 93 14:58:34 -113.907554 13.724148 BFGS: 94 14:58:34 -115.084543 13.517819 BFGS: 95 14:58:35 -116.242048 13.287564 BFGS: 96 14:58:35 -117.372596 13.035824 BFGS: 97 14:58:36 -118.467622 12.771597 BFGS: 98 14:58:36 -119.519604 12.475391 BFGS: 99 14:58:37 -120.516383 12.154626 BFGS: 100 14:58:38 -121.447841 11.814116 BFGS: 101 14:58:38 -122.306128 11.450950 BFGS: 102 14:58:39 -123.086934 11.067884 BFGS: 103 14:58:40 -123.792156 10.668027 BFGS: 104 14:58:41 -124.434434 10.242693 BFGS: 105 14:58:41 -125.034683 9.801133 BFGS: 106 14:58:42 -125.626101 9.321686 BFGS: 107 14:58:43 -126.246156 9.462644 BFGS: 108 14:58:43 -126.935625 10.271368 BFGS: 109 14:58:44 -127.721040 11.022018 BFGS: 110 14:58:45 -128.496748 11.582126 BFGS: 111 14:58:45 -129.273324 11.971712 BFGS: 112 14:58:46 -130.046961 12.206082 BFGS: 113 14:58:47 -130.812947 12.298506 BFGS: 114 14:58:47 -131.563691 12.275766 BFGS: 115 14:58:48 -132.290349 12.123625 BFGS: 116 14:58:49 -132.989849 11.863157 BFGS: 117 14:58:49 -133.661555 11.507952 BFGS: 118 14:58:50 -134.307253 11.076775 BFGS: 119 14:58:51 -134.933217 12.047108 BFGS: 120 14:58:52 -135.545181 13.168214 BFGS: 121 14:58:52 -136.147765 14.189948 BFGS: 122 14:58:53 -136.746082 15.139390 BFGS: 123 14:58:54 -137.341879 16.047947 BFGS: 124 14:58:55 -137.939726 16.946263 BFGS: 125 14:58:55 -138.538559 17.851179 BFGS: 126 14:58:56 -139.139799 18.769960 BFGS: 127 14:58:57 -139.742650 19.692880 BFGS: 128 14:58:57 -140.347665 20.609327 BFGS: 129 14:58:58 -140.953709 21.487104 BFGS: 130 14:58:59 -141.563531 22.298399 BFGS: 131 14:59:00 -142.174623 23.010904 BFGS: 132 14:59:01 -142.787371 23.577807 BFGS: 133 14:59:01 -143.401321 23.949650 BFGS: 134 14:59:02 -144.017302 24.060468 BFGS: 135 14:59:03 -144.618491 23.848348 BFGS: 136 14:59:04 -145.185142 23.256166 BFGS: 137 14:59:04 -145.716679 22.253809 BFGS: 138 14:59:05 -146.215270 20.842154 BFGS: 139 14:59:06 -146.689642 19.053361 BFGS: 140 14:59:07 -147.156194 16.962661 BFGS: 141 14:59:07 -147.640460 15.561057 BFGS: 142 14:59:08 -148.180892 17.490314 BFGS: 143 14:59:09 -148.824592 19.308069 BFGS: 144 14:59:10 -149.576693 20.811033 BFGS: 145 14:59:10 -150.369188 21.807449 BFGS: 146 14:59:11 -151.218024 22.415937 BFGS: 147 14:59:12 -152.127887 22.718862 BFGS: 148 14:59:13 -153.098531 22.803516 BFGS: 149 14:59:14 -154.129846 22.718461 BFGS: 150 14:59:14 -155.190229 22.503686 BFGS: 151 14:59:15 -156.218363 22.196268 BFGS: 152 14:59:16 -157.234444 21.798231 BFGS: 153 14:59:17 -158.255764 21.309028 BFGS: 154 14:59:18 -159.263393 20.748007 BFGS: 155 14:59:19 -160.215393 20.158932 BFGS: 156 14:59:20 -161.132067 19.555456 BFGS: 157 14:59:21 -162.029305 18.937905 BFGS: 158 14:59:22 -162.915202 18.298548 BFGS: 159 14:59:23 -163.801850 17.626067 BFGS: 160 14:59:24 -164.691364 16.910404 BFGS: 161 14:59:25 -165.589905 16.141090 BFGS: 162 14:59:26 -166.500574 15.308092 BFGS: 163 14:59:27 -167.418561 14.419335 BFGS: 164 14:59:28 -168.342094 13.480215 BFGS: 165 14:59:29 -169.267664 12.499021 BFGS: 166 14:59:30 -170.190757 11.487533 BFGS: 167 14:59:31 -171.103440 10.468799 BFGS: 168 14:59:32 -171.997413 9.468725 BFGS: 169 14:59:33 -172.877330 8.914576 BFGS: 170 14:59:33 -173.732588 8.581545 BFGS: 171 14:59:34 -174.570395 8.209672 BFGS: 172 14:59:35 -175.388869 8.392452 BFGS: 173 14:59:37 -176.182044 8.762427 BFGS: 174 14:59:38 -176.961087 9.099584 BFGS: 175 14:59:38 -177.722999 9.399612 BFGS: 176 14:59:39 -178.472410 9.645733 BFGS: 177 14:59:40 -179.209304 9.833944 BFGS: 178 14:59:42 -179.939596 9.945304 BFGS: 179 14:59:43 -180.669741 9.942024 BFGS: 180 14:59:44 -181.373775 9.768922 BFGS: 181 14:59:45 -182.003706 9.379749 BFGS: 182 14:59:46 -182.567816 8.861937 BFGS: 183 14:59:47 -183.082689 8.332919 BFGS: 184 14:59:48 -183.571238 7.734767 BFGS: 185 14:59:49 -184.039532 7.121596 BFGS: 186 14:59:50 -184.447504 7.758278 BFGS: 187 14:59:51 -184.881603 8.050806 BFGS: 188 14:59:52 -185.349432 8.031634 BFGS: 189 14:59:53 -185.833089 7.729783 BFGS: 190 14:59:54 -186.273354 7.158293 BFGS: 191 14:59:55 -186.625580 6.337550 BFGS: 192 14:59:56 -186.892062 5.221661 BFGS: 193 14:59:57 -187.089973 4.109565 BFGS: 194 14:59:58 -187.313421 3.389510 BFGS: 195 14:59:59 -187.528249 2.913926 BFGS: 196 15:00:00 -187.671969 2.414766 BFGS: 197 15:00:01 -187.753764 1.799762 BFGS: 198 15:00:02 -187.817020 1.216314 BFGS: 199 15:00:03 -187.894066 0.843149 BFGS: 200 15:00:04 -187.920642 0.577675 BFGS: 201 15:00:05 -187.930012 0.564640 BFGS: 202 15:00:06 -187.933721 0.596928 BFGS: 203 15:00:07 -187.936434 0.692363 BFGS: 204 15:00:08 -187.938821 0.741563 BFGS: 205 15:00:09 -187.940938 0.728027 BFGS: 206 15:00:10 -187.942708 0.702047 BFGS: 207 15:00:11 -187.944502 0.681246 BFGS: 208 15:00:12 -187.946497 0.694315 BFGS: 209 15:00:13 -187.948224 0.733228 BFGS: 210 15:00:14 -187.949207 0.772472 BFGS: 211 15:00:15 -187.949666 0.782040 BFGS: 212 15:00:16 -187.949976 0.772783 BFGS: 213 15:00:17 -187.950342 0.748782 BFGS: 214 15:00:18 -187.950910 0.712799 BFGS: 215 15:00:18 -187.951965 0.662941 BFGS: 216 15:00:19 -187.954128 0.598253 BFGS: 217 15:00:20 -187.958642 0.518296 BFGS: 218 15:00:21 -187.967318 0.607448 BFGS: 219 15:00:22 -187.978075 0.682188 BFGS: 220 15:00:24 -187.989453 0.708467 BFGS: 221 15:00:25 -188.000056 0.677023 BFGS: 222 15:00:26 -188.005474 0.555859 BFGS: 223 15:00:27 -188.006524 0.493853 BFGS: 224 15:00:29 -188.008309 0.436663 BFGS: 225 15:00:29 -188.010502 0.515090 BFGS: 226 15:00:30 -188.014166 0.628476 BFGS: 227 15:00:32 -188.017987 0.671776 BFGS: 228 15:00:32 -188.020893 0.613238 BFGS: 229 15:00:34 -188.022716 0.516212 BFGS: 230 15:00:35 -188.024547 0.456863 BFGS: 231 15:00:36 -188.027944 0.529264 BFGS: 232 15:00:37 -188.034794 0.566227 BFGS: 233 15:00:38 -188.042477 0.538867 BFGS: 234 15:00:40 -188.050976 0.478217 BFGS: 235 15:00:41 -188.059798 0.446787 BFGS: 236 15:00:42 -188.068164 0.369498 BFGS: 237 15:00:43 -188.074812 0.228877 BFGS: 238 15:00:44 -188.077100 0.060569 BFGS: 239 15:00:45 -188.077302 0.040678 BFGS: 240 15:00:46 -188.077436 0.008768 BFGS: 241 15:00:47 -188.077438 0.003885 BFGS: 242 15:00:48 -188.077439 0.001143 BFGS: 243 15:00:49 -188.077439 0.000319 BFGS: 244 15:00:50 -188.077439 0.000110 BFGS: 245 15:00:52 -188.077439 0.000039 BFGS: 246 15:00:53 -188.077439 0.000008 BFGS: 247 15:00:54 -188.077439 0.000003 BFGS: 248 15:00:55 -188.077439 0.000001 BFGS: 249 15:00:56 -188.077439 0.000000 BFGS: 250 15:00:58 -188.077439 0.000000 BFGS: 251 15:00:59 -188.077439 0.000000 BFGS: 252 15:01:00 -188.077439 0.000000 BFGS: 253 15:01:01 -188.077439 0.000000 Minimization converged after 253 steps. Maximum force component: 5.658114987064541e-09 eV/Angstrom Maximum stress component: 3.1382395839995933e-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([[4.217136282817602, -8.874060029761073e-19, -0.634600889141784], [-3.2846408612984937e-17, 2.7241447652227597, 2.3467714999108394e-17], [1.1894827701365018, 8.601924537342904e-17, 7.904512953550599]]) forces = [[-4.92790020e-09 9.90380088e-27 1.57319039e-09] [ 4.92790020e-09 -9.90380088e-27 -1.57319039e-09] [-4.13532530e-09 -4.88555006e-27 8.29735089e-11] [ 4.13532530e-09 4.88555006e-27 -8.29735089e-11] [ 7.19694583e-10 6.13808233e-26 5.65811499e-09] [-7.19694583e-10 -6.13808233e-26 -5.65811499e-09] [ 8.44158976e-10 1.37291606e-26 1.17685023e-09] [-8.44158976e-10 -1.37291606e-26 -1.17685023e-09] [ 5.46611257e-09 -1.08547635e-26 -1.73186962e-09] [-5.46611257e-09 1.08547635e-26 1.73186962e-09] [ 3.51211792e-09 -3.10112903e-26 -3.36463297e-09] [-3.51211792e-09 3.10112903e-26 3.36463297e-09]] stress = [-3.13823958e-10 2.07386252e-10 -4.12055917e-11 -1.96000441e-28 -1.81856595e-11 -4.79981207e-27] energy per atom = -15.673119897805078 =============================================== 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.