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 03:01:44 198.480539 636.0482 BFGS: 1 03:01:44 119.025534 284.1306 BFGS: 2 03:01:44 94.438363 274.5536 BFGS: 3 03:01:44 77.814844 255.0117 BFGS: 4 03:01:44 61.832436 241.8812 BFGS: 5 03:01:44 46.654055 219.3769 BFGS: 6 03:01:44 37.247016 208.0418 BFGS: 7 03:01:44 27.734235 193.6534 BFGS: 8 03:01:44 19.055056 183.5884 BFGS: 9 03:01:44 11.596932 172.6772 BFGS: 10 03:01:44 4.011296 160.9539 BFGS: 11 03:01:44 -3.748637 147.6193 BFGS: 12 03:01:44 -11.714731 132.1969 BFGS: 13 03:01:44 -19.671754 114.9224 BFGS: 14 03:01:44 -27.170461 96.9360 BFGS: 15 03:01:44 -34.019382 79.0705 BFGS: 16 03:01:44 -40.060484 62.0863 BFGS: 17 03:01:44 -45.180745 46.6157 BFGS: 18 03:01:44 -49.317867 33.1083 BFGS: 19 03:01:44 -52.216944 22.7763 BFGS: 20 03:01:44 -54.028068 15.7227 BFGS: 21 03:01:44 -55.170696 10.9739 BFGS: 22 03:01:44 -55.940712 8.3035 BFGS: 23 03:01:44 -56.520544 6.6680 BFGS: 24 03:01:44 -57.011270 5.5386 BFGS: 25 03:01:44 -57.464878 4.7894 BFGS: 26 03:01:44 -57.906757 4.8659 BFGS: 27 03:01:44 -58.348384 4.9490 BFGS: 28 03:01:44 -58.791762 5.0365 BFGS: 29 03:01:44 -59.236966 5.1261 BFGS: 30 03:01:44 -59.682849 5.2219 BFGS: 31 03:01:44 -60.127811 5.3248 BFGS: 32 03:01:44 -60.570561 5.4372 BFGS: 33 03:01:44 -61.010264 5.5625 BFGS: 34 03:01:44 -61.446260 5.6904 BFGS: 35 03:01:44 -61.878729 5.8290 BFGS: 36 03:01:44 -62.308148 5.9698 BFGS: 37 03:01:44 -62.735799 6.1155 BFGS: 38 03:01:44 -63.163269 6.2717 BFGS: 39 03:01:44 -63.592206 6.4302 BFGS: 40 03:01:44 -64.023180 6.5916 BFGS: 41 03:01:44 -64.455706 6.7557 BFGS: 42 03:01:44 -64.900127 6.9319 BFGS: 43 03:01:44 -65.368176 7.1172 BFGS: 44 03:01:44 -65.868902 7.3036 BFGS: 45 03:01:44 -66.409317 7.4910 BFGS: 46 03:01:44 -66.994487 7.6689 BFGS: 47 03:01:44 -67.628782 7.8392 BFGS: 48 03:01:44 -68.317083 7.9892 BFGS: 49 03:01:44 -69.061094 8.1270 BFGS: 50 03:01:44 -69.862733 8.2560 BFGS: 51 03:01:44 -70.716433 8.3727 BFGS: 52 03:01:44 -71.608987 8.4795 BFGS: 53 03:01:44 -72.538430 8.5762 BFGS: 54 03:01:44 -73.501808 8.6658 BFGS: 55 03:01:44 -74.496400 8.7419 BFGS: 56 03:01:44 -75.518170 8.8758 BFGS: 57 03:01:44 -76.561890 9.0845 BFGS: 58 03:01:44 -77.621882 9.2825 BFGS: 59 03:01:44 -78.690233 9.4495 BFGS: 60 03:01:44 -79.758555 9.5899 BFGS: 61 03:01:44 -80.818098 9.6959 BFGS: 62 03:01:44 -81.833445 9.7843 BFGS: 63 03:01:45 -82.836719 9.8413 BFGS: 64 03:01:45 -83.824844 9.8610 BFGS: 65 03:01:45 -84.796305 9.8500 BFGS: 66 03:01:45 -85.749462 9.8077 BFGS: 67 03:01:45 -86.684744 9.7390 BFGS: 68 03:01:45 -87.604638 9.6568 BFGS: 69 03:01:45 -88.511987 9.5530 BFGS: 70 03:01:45 -89.410664 9.4462 BFGS: 71 03:01:45 -90.304881 9.3358 BFGS: 72 03:01:45 -91.198936 9.2300 BFGS: 73 03:01:45 -92.096511 9.1352 BFGS: 74 03:01:45 -93.000683 9.8586 BFGS: 75 03:01:45 -93.913767 10.6614 BFGS: 76 03:01:45 -94.834648 11.4472 BFGS: 77 03:01:45 -95.776350 12.1914 BFGS: 78 03:01:45 -96.746271 12.8563 BFGS: 79 03:01:45 -97.749176 13.4181 BFGS: 80 03:01:45 -98.786306 13.8630 BFGS: 81 03:01:45 -99.855454 14.1906 BFGS: 82 03:01:45 -100.954503 14.4080 BFGS: 83 03:01:45 -102.076916 14.5354 BFGS: 84 03:01:45 -103.218649 14.5918 BFGS: 85 03:01:45 -104.375908 14.5963 BFGS: 86 03:01:45 -105.545366 14.5636 BFGS: 87 03:01:45 -106.726738 14.5125 BFGS: 88 03:01:45 -107.917933 14.4267 BFGS: 89 03:01:45 -109.116378 14.3220 BFGS: 90 03:01:45 -110.317570 14.2018 BFGS: 91 03:01:45 -111.520516 14.0620 BFGS: 92 03:01:45 -112.716764 13.9083 BFGS: 93 03:01:45 -113.907554 13.7241 BFGS: 94 03:01:45 -115.084543 13.5178 BFGS: 95 03:01:45 -116.242048 13.2876 BFGS: 96 03:01:45 -117.372596 13.0358 BFGS: 97 03:01:45 -118.467622 12.7716 BFGS: 98 03:01:45 -119.519604 12.4754 BFGS: 99 03:01:45 -120.516383 12.1546 BFGS: 100 03:01:45 -121.447841 11.8141 BFGS: 101 03:01:45 -122.306128 11.4510 BFGS: 102 03:01:45 -123.086934 11.0679 BFGS: 103 03:01:45 -123.792156 10.6680 BFGS: 104 03:01:45 -124.434434 10.2427 BFGS: 105 03:01:45 -125.034683 9.8011 BFGS: 106 03:01:45 -125.626101 9.3217 BFGS: 107 03:01:45 -126.246156 9.4626 BFGS: 108 03:01:45 -126.935625 10.2714 BFGS: 109 03:01:45 -127.721040 11.0220 BFGS: 110 03:01:45 -128.496748 11.5821 BFGS: 111 03:01:45 -129.273324 11.9717 BFGS: 112 03:01:45 -130.046961 12.2061 BFGS: 113 03:01:45 -130.812947 12.2985 BFGS: 114 03:01:45 -131.563691 12.2758 BFGS: 115 03:01:45 -132.290349 12.1236 BFGS: 116 03:01:45 -132.989849 11.8632 BFGS: 117 03:01:45 -133.661555 11.5080 BFGS: 118 03:01:45 -134.307253 11.0768 BFGS: 119 03:01:45 -134.933217 12.0471 BFGS: 120 03:01:46 -135.545181 13.1682 BFGS: 121 03:01:46 -136.147765 14.1899 BFGS: 122 03:01:46 -136.746082 15.1394 BFGS: 123 03:01:46 -137.341879 16.0479 BFGS: 124 03:01:46 -137.939726 16.9463 BFGS: 125 03:01:46 -138.538559 17.8512 BFGS: 126 03:01:46 -139.139799 18.7700 BFGS: 127 03:01:46 -139.742650 19.6929 BFGS: 128 03:01:46 -140.347665 20.6093 BFGS: 129 03:01:46 -140.953709 21.4871 BFGS: 130 03:01:46 -141.563531 22.2984 BFGS: 131 03:01:46 -142.174623 23.0109 BFGS: 132 03:01:46 -142.787371 23.5778 BFGS: 133 03:01:46 -143.401321 23.9496 BFGS: 134 03:01:46 -144.017302 24.0605 BFGS: 135 03:01:46 -144.618491 23.8483 BFGS: 136 03:01:46 -145.185142 23.2562 BFGS: 137 03:01:46 -145.716679 22.2538 BFGS: 138 03:01:46 -146.215270 20.8422 BFGS: 139 03:01:46 -146.689642 19.0534 BFGS: 140 03:01:46 -147.156194 16.9627 BFGS: 141 03:01:46 -147.640460 15.5611 BFGS: 142 03:01:46 -148.180892 17.4903 BFGS: 143 03:01:46 -148.824592 19.3081 BFGS: 144 03:01:46 -149.576693 20.8110 BFGS: 145 03:01:46 -150.369188 21.8074 BFGS: 146 03:01:46 -151.218024 22.4159 BFGS: 147 03:01:46 -152.127887 22.7189 BFGS: 148 03:01:46 -153.098531 22.8035 BFGS: 149 03:01:46 -154.129846 22.7185 BFGS: 150 03:01:46 -155.190229 22.5037 BFGS: 151 03:01:46 -156.218363 22.1963 BFGS: 152 03:01:46 -157.234444 21.7982 BFGS: 153 03:01:46 -158.255764 21.3090 BFGS: 154 03:01:46 -159.263393 20.7480 BFGS: 155 03:01:46 -160.215393 20.1589 BFGS: 156 03:01:46 -161.132067 19.5555 BFGS: 157 03:01:46 -162.029305 18.9379 BFGS: 158 03:01:46 -162.915202 18.2985 BFGS: 159 03:01:46 -163.801850 17.6261 BFGS: 160 03:01:46 -164.691364 16.9104 BFGS: 161 03:01:46 -165.589905 16.1411 BFGS: 162 03:01:46 -166.500574 15.3081 BFGS: 163 03:01:47 -167.418561 14.4193 BFGS: 164 03:01:47 -168.342094 13.4802 BFGS: 165 03:01:47 -169.267664 12.4990 BFGS: 166 03:01:47 -170.190757 11.4875 BFGS: 167 03:01:47 -171.103440 10.4688 BFGS: 168 03:01:47 -171.997413 9.4687 BFGS: 169 03:01:47 -172.877330 8.9146 BFGS: 170 03:01:47 -173.732588 8.5815 BFGS: 171 03:01:47 -174.570395 8.2097 BFGS: 172 03:01:47 -175.388869 8.3925 BFGS: 173 03:01:47 -176.182044 8.7624 BFGS: 174 03:01:47 -176.961087 9.0996 BFGS: 175 03:01:47 -177.722999 9.3996 BFGS: 176 03:01:47 -178.472410 9.6457 BFGS: 177 03:01:47 -179.209304 9.8339 BFGS: 178 03:01:47 -179.939596 9.9453 BFGS: 179 03:01:47 -180.669741 9.9420 BFGS: 180 03:01:47 -181.373775 9.7689 BFGS: 181 03:01:47 -182.003706 9.3797 BFGS: 182 03:01:47 -182.567816 8.8619 BFGS: 183 03:01:47 -183.082689 8.3329 BFGS: 184 03:01:47 -183.571238 7.7348 BFGS: 185 03:01:47 -184.039532 7.1216 BFGS: 186 03:01:47 -184.447504 7.7583 BFGS: 187 03:01:47 -184.881603 8.0508 BFGS: 188 03:01:47 -185.349432 8.0316 BFGS: 189 03:01:47 -185.833089 7.7298 BFGS: 190 03:01:47 -186.273354 7.1583 BFGS: 191 03:01:47 -186.625580 6.3376 BFGS: 192 03:01:47 -186.892062 5.2217 BFGS: 193 03:01:47 -187.089973 4.1096 BFGS: 194 03:01:47 -187.313421 3.3895 BFGS: 195 03:01:47 -187.528249 2.9139 BFGS: 196 03:01:47 -187.671969 2.4148 BFGS: 197 03:01:47 -187.753764 1.7998 BFGS: 198 03:01:47 -187.817020 1.2163 BFGS: 199 03:01:47 -187.894066 0.8431 BFGS: 200 03:01:47 -187.920642 0.5777 BFGS: 201 03:01:47 -187.930012 0.5646 BFGS: 202 03:01:48 -187.933721 0.5969 BFGS: 203 03:01:48 -187.936434 0.6924 BFGS: 204 03:01:48 -187.938821 0.7416 BFGS: 205 03:01:48 -187.940938 0.7280 BFGS: 206 03:01:48 -187.942708 0.7020 BFGS: 207 03:01:48 -187.944502 0.6812 BFGS: 208 03:01:48 -187.946497 0.6943 BFGS: 209 03:01:48 -187.948224 0.7332 BFGS: 210 03:01:48 -187.949207 0.7725 BFGS: 211 03:01:48 -187.949666 0.7820 BFGS: 212 03:01:48 -187.949976 0.7728 BFGS: 213 03:01:48 -187.950342 0.7488 BFGS: 214 03:01:48 -187.950910 0.7128 BFGS: 215 03:01:48 -187.951965 0.6629 BFGS: 216 03:01:48 -187.954128 0.5983 BFGS: 217 03:01:48 -187.958642 0.5183 BFGS: 218 03:01:48 -187.967318 0.6074 BFGS: 219 03:01:48 -187.978075 0.6822 BFGS: 220 03:01:48 -187.989453 0.7085 BFGS: 221 03:01:48 -188.000056 0.6770 BFGS: 222 03:01:48 -188.005474 0.5559 BFGS: 223 03:01:48 -188.006524 0.4939 BFGS: 224 03:01:48 -188.008309 0.4367 BFGS: 225 03:01:48 -188.010502 0.5151 BFGS: 226 03:01:48 -188.014166 0.6285 BFGS: 227 03:01:48 -188.017987 0.6718 BFGS: 228 03:01:48 -188.020893 0.6132 BFGS: 229 03:01:48 -188.022716 0.5162 BFGS: 230 03:01:48 -188.024547 0.4569 BFGS: 231 03:01:48 -188.027944 0.5293 BFGS: 232 03:01:48 -188.034794 0.5662 BFGS: 233 03:01:48 -188.042477 0.5389 BFGS: 234 03:01:48 -188.050976 0.4782 BFGS: 235 03:01:48 -188.059798 0.4468 BFGS: 236 03:01:48 -188.068164 0.3695 BFGS: 237 03:01:48 -188.074812 0.2289 BFGS: 238 03:01:48 -188.077100 0.0606 BFGS: 239 03:01:49 -188.077302 0.0407 BFGS: 240 03:01:49 -188.077436 0.0088 BFGS: 241 03:01:49 -188.077438 0.0039 BFGS: 242 03:01:49 -188.077439 0.0011 BFGS: 243 03:01:49 -188.077439 0.0003 BFGS: 244 03:01:49 -188.077439 0.0001 BFGS: 245 03:01:49 -188.077439 0.0000 BFGS: 246 03:01:49 -188.077439 0.0000 BFGS: 247 03:01:49 -188.077439 0.0000 BFGS: 248 03:01:49 -188.077439 0.0000 BFGS: 249 03:01:49 -188.077439 0.0000 BFGS: 250 03:01:49 -188.077439 0.0000 BFGS: 251 03:01:49 -188.077439 0.0000 BFGS: 252 03:01:49 -188.077439 0.0000 BFGS: 253 03:01:49 -188.077439 0.0000 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.