element(s): ['O', 'Ti'] AFLOW prototype label: A2B_oC24_35_abdf_de Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'x3', 'z3', 'x4', 'z4', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.6007', '0.54915652', '0.98312171', '0.14015442', '0.1416429', '0.75108352', '0.14490343', '0.74996982', '0.99996516', '0.74921509', '0.060671503', '0.13491541', '0.74867083', '0.96715562'] model name: MEAM_LAMMPS_ZhangTrinkle_2016_TiO__MO_612732924171_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Ti', 'Ti'] representative atom coordinates = [[0. 0. 0.14015442] [0. 0.5 0.1416429 ] [0.75108352 0. 0.14490343] [0.13491541 0.74867083 0.96715562] [0.74996982 0. 0.99996516] [0. 0.74921509 0.0606715 ]] spacegroup = 35 cell = [[11.6007, 0, 0], [0, 6.3706, 0], [0, 0, 11.4049]] ========================================= Step Time Energy fmax BFGS: 0 18:07:31 -25.172238 2.1737 BFGS: 1 18:07:31 -25.916239 2.1481 BFGS: 2 18:07:31 -27.101180 2.1229 BFGS: 3 18:07:31 -28.213619 2.4897 BFGS: 4 18:07:31 -29.231100 2.6828 BFGS: 5 18:07:31 -30.240902 2.8035 BFGS: 6 18:07:31 -31.242374 2.5120 BFGS: 7 18:07:31 -32.076266 2.0544 BFGS: 8 18:07:31 -32.838307 1.9271 BFGS: 9 18:07:31 -33.591039 1.9867 BFGS: 10 18:07:32 -34.363328 2.2070 BFGS: 11 18:07:32 -35.210510 2.5897 BFGS: 12 18:07:32 -36.202871 3.0171 BFGS: 13 18:07:32 -37.309367 3.3559 BFGS: 14 18:07:32 -38.442332 3.5482 BFGS: 15 18:07:32 -39.565153 3.5876 BFGS: 16 18:07:32 -40.660100 3.4951 BFGS: 17 18:07:32 -41.710945 3.3064 BFGS: 18 18:07:32 -42.706681 3.0141 BFGS: 19 18:07:32 -43.663984 2.6551 BFGS: 20 18:07:32 -44.558795 2.3154 BFGS: 21 18:07:32 -45.371455 2.1208 BFGS: 22 18:07:32 -46.116643 2.0720 BFGS: 23 18:07:32 -46.810291 2.0168 BFGS: 24 18:07:32 -47.465965 1.9551 BFGS: 25 18:07:32 -48.095813 1.8893 BFGS: 26 18:07:32 -48.711325 1.8213 BFGS: 27 18:07:32 -49.324076 1.7581 BFGS: 28 18:07:32 -49.936782 1.7022 BFGS: 29 18:07:32 -50.549034 1.6546 BFGS: 30 18:07:32 -51.159407 1.6146 BFGS: 31 18:07:32 -51.766165 1.5911 BFGS: 32 18:07:32 -52.367642 1.6309 BFGS: 33 18:07:32 -52.959601 1.7068 BFGS: 34 18:07:32 -53.532993 1.8026 BFGS: 35 18:07:32 -54.082582 1.9059 BFGS: 36 18:07:32 -54.606791 2.0038 BFGS: 37 18:07:32 -55.105495 2.0905 BFGS: 38 18:07:32 -55.577000 2.1539 BFGS: 39 18:07:32 -56.020695 2.1539 BFGS: 40 18:07:32 -56.432829 2.1645 BFGS: 41 18:07:32 -56.811668 2.1732 BFGS: 42 18:07:32 -57.159066 2.1791 BFGS: 43 18:07:32 -57.477902 2.1815 BFGS: 44 18:07:32 -57.771530 2.1798 BFGS: 45 18:07:32 -58.043470 2.1734 BFGS: 46 18:07:32 -58.297056 2.1625 BFGS: 47 18:07:32 -58.535244 2.1475 BFGS: 48 18:07:32 -58.760565 2.1286 BFGS: 49 18:07:32 -58.975149 2.1062 BFGS: 50 18:07:32 -59.180769 2.0807 BFGS: 51 18:07:32 -59.378896 2.0525 BFGS: 52 18:07:32 -59.570773 2.0223 BFGS: 53 18:07:32 -59.757442 1.9905 BFGS: 54 18:07:32 -59.939779 1.9572 BFGS: 55 18:07:32 -60.118940 1.9230 BFGS: 56 18:07:32 -60.295317 1.8897 BFGS: 57 18:07:32 -60.469254 1.8575 BFGS: 58 18:07:32 -60.641136 1.8260 BFGS: 59 18:07:32 -60.811251 1.7956 BFGS: 60 18:07:32 -60.979853 1.7663 BFGS: 61 18:07:32 -61.147173 1.7382 BFGS: 62 18:07:32 -61.313427 1.7113 BFGS: 63 18:07:32 -61.478810 1.6854 BFGS: 64 18:07:32 -61.643492 1.6602 BFGS: 65 18:07:32 -61.807626 1.6359 BFGS: 66 18:07:32 -61.971361 1.6124 BFGS: 67 18:07:32 -62.134835 1.5897 BFGS: 68 18:07:32 -62.298175 1.5672 BFGS: 69 18:07:32 -62.461450 1.5447 BFGS: 70 18:07:32 -62.624656 1.5227 BFGS: 71 18:07:32 -62.787734 1.5028 BFGS: 72 18:07:32 -62.951795 1.4898 BFGS: 73 18:07:32 -63.118731 1.4791 BFGS: 74 18:07:32 -63.288728 1.4687 BFGS: 75 18:07:32 -63.461767 1.4586 BFGS: 76 18:07:32 -63.637777 1.4486 BFGS: 77 18:07:32 -63.816638 1.4597 BFGS: 78 18:07:32 -63.998203 1.4856 BFGS: 79 18:07:32 -64.182377 1.5084 BFGS: 80 18:07:32 -64.368921 1.5283 BFGS: 81 18:07:32 -64.557538 1.5553 BFGS: 82 18:07:32 -64.747920 1.5938 BFGS: 83 18:07:32 -64.939777 1.6314 BFGS: 84 18:07:32 -65.133187 1.6685 BFGS: 85 18:07:32 -65.328171 1.7040 BFGS: 86 18:07:32 -65.524593 1.7380 BFGS: 87 18:07:32 -65.722185 1.7753 BFGS: 88 18:07:32 -65.921100 1.8173 BFGS: 89 18:07:32 -66.121261 1.8585 BFGS: 90 18:07:32 -66.322365 1.8979 BFGS: 91 18:07:32 -66.523959 1.9352 BFGS: 92 18:07:32 -66.725603 1.9705 BFGS: 93 18:07:32 -66.926846 2.0036 BFGS: 94 18:07:32 -67.127057 2.0348 BFGS: 95 18:07:32 -67.327268 2.0648 BFGS: 96 18:07:32 -67.526204 2.1106 BFGS: 97 18:07:32 -67.697687 2.1697 BFGS: 98 18:07:32 -67.879117 2.1987 BFGS: 99 18:07:32 -68.078394 2.2560 BFGS: 100 18:07:32 -68.367940 2.3882 BFGS: 101 18:07:32 -68.985430 3.8919 BFGS: 102 18:07:32 -69.896855 2.3794 BFGS: 103 18:07:32 -70.319772 2.1925 BFGS: 104 18:07:32 -70.650439 2.3421 BFGS: 105 18:07:32 -71.255729 2.6206 BFGS: 106 18:07:32 -72.095841 2.8616 BFGS: 107 18:07:32 -72.958545 3.0211 BFGS: 108 18:07:32 -73.800754 3.1790 BFGS: 109 18:07:32 -74.603503 3.3447 BFGS: 110 18:07:32 -75.382132 3.4775 BFGS: 111 18:07:33 -76.137340 3.5923 BFGS: 112 18:07:33 -76.877395 3.7331 BFGS: 113 18:07:33 -77.605932 3.8483 BFGS: 114 18:07:33 -78.321355 3.9408 BFGS: 115 18:07:33 -79.023439 4.0122 BFGS: 116 18:07:33 -79.712141 4.0729 BFGS: 117 18:07:33 -80.389042 4.1272 BFGS: 118 18:07:33 -81.056236 4.1666 BFGS: 119 18:07:33 -81.713140 4.1923 BFGS: 120 18:07:33 -82.359400 4.2087 BFGS: 121 18:07:33 -82.995170 4.2190 BFGS: 122 18:07:33 -83.619203 4.2161 BFGS: 123 18:07:33 -84.225138 6.8213 BFGS: 124 18:07:33 -84.653567 4.2253 BFGS: 125 18:07:33 -84.991240 4.3746 BFGS: 126 18:07:33 -85.306579 4.4238 BFGS: 127 18:07:33 -85.615946 4.4504 BFGS: 128 18:07:33 -85.923228 4.4688 BFGS: 129 18:07:33 -86.228355 4.4778 BFGS: 130 18:07:33 -86.531667 4.4823 BFGS: 131 18:07:33 -86.833316 4.4836 BFGS: 132 18:07:33 -87.133269 4.4808 BFGS: 133 18:07:33 -87.431360 4.4736 BFGS: 134 18:07:33 -87.727523 4.4622 BFGS: 135 18:07:33 -88.022104 4.4482 BFGS: 136 18:07:33 -88.315130 4.4306 BFGS: 137 18:07:33 -88.606664 4.4098 BFGS: 138 18:07:33 -88.896782 4.3863 BFGS: 139 18:07:33 -89.185613 4.3600 BFGS: 140 18:07:33 -89.473254 4.3306 BFGS: 141 18:07:33 -89.759692 4.2985 BFGS: 142 18:07:33 -90.044895 4.2639 BFGS: 143 18:07:33 -90.328966 4.2267 BFGS: 144 18:07:33 -90.612083 4.1863 BFGS: 145 18:07:33 -90.894480 4.1420 BFGS: 146 18:07:33 -91.176622 4.0920 BFGS: 147 18:07:33 -91.458148 4.0386 BFGS: 148 18:07:33 -91.738619 3.9874 BFGS: 149 18:07:33 -92.019832 3.9253 BFGS: 150 18:07:33 -92.302414 3.8543 BFGS: 151 18:07:33 -92.586702 3.7733 BFGS: 152 18:07:33 -92.872856 3.6808 BFGS: 153 18:07:33 -93.160624 3.5725 BFGS: 154 18:07:33 -93.449711 3.4517 BFGS: 155 18:07:33 -93.740148 3.3152 BFGS: 156 18:07:33 -94.031416 3.1536 BFGS: 157 18:07:33 -94.324945 3.0275 BFGS: 158 18:07:33 -94.621920 2.9509 BFGS: 159 18:07:33 -94.919484 2.8729 BFGS: 160 18:07:33 -95.218563 2.8499 BFGS: 161 18:07:33 -95.519691 3.0282 BFGS: 162 18:07:33 -95.823882 3.2852 BFGS: 163 18:07:33 -96.133118 3.6586 BFGS: 164 18:07:33 -96.451136 4.1937 BFGS: 165 18:07:33 -96.784804 4.8384 BFGS: 166 18:07:33 -97.141863 4.5341 BFGS: 167 18:07:33 -97.403513 12.2358 BFGS: 168 18:07:33 -97.828691 2.5842 BFGS: 169 18:07:33 -98.172851 2.6575 BFGS: 170 18:07:33 -98.494848 2.7100 BFGS: 171 18:07:34 -98.800468 2.7642 BFGS: 172 18:07:34 -99.093129 3.2369 BFGS: 173 18:07:34 -99.376578 3.5792 BFGS: 174 18:07:34 -99.653671 3.5884 BFGS: 175 18:07:34 -99.926827 3.1712 BFGS: 176 18:07:34 -100.197599 3.2655 BFGS: 177 18:07:34 -100.466540 3.3919 BFGS: 178 18:07:34 -100.733949 3.5152 BFGS: 179 18:07:34 -100.999865 4.2476 BFGS: 180 18:07:34 -101.264527 5.7088 BFGS: 181 18:07:34 -101.528396 7.0671 BFGS: 182 18:07:34 -101.791719 8.1662 BFGS: 183 18:07:34 -102.054387 10.7946 BFGS: 184 18:07:34 -102.312763 11.3893 BFGS: 185 18:07:34 -102.573061 11.5759 BFGS: 186 18:07:34 -102.826528 75.8485 BFGS: 187 18:07:34 -103.048328 708.2979 BFGS: 188 18:07:34 -103.282169 282.0303 BFGS: 189 18:07:34 -103.499338 369.1837 BFGS: 190 18:07:34 -103.720496 451.7236 BFGS: 191 18:07:34 -103.954042 678.4421 BFGS: 192 18:07:34 -104.181608 292.8511 BFGS: 193 18:07:34 -104.501769 527.5104 BFGS: 194 18:07:34 -104.787706 765.5656 BFGS: 195 18:07:34 -105.081806 1342.0327 Minimization stalled after 196 steps. Maximum force component: 1969.3668722101304 eV/Angstrom Maximum stress component: 0.15105869174866768 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 0.00000000e+00 2.85051824e-01] [5.00000000e-01 5.00000000e-01 2.85051824e-01] [0.00000000e+00 5.00000000e-01 2.85216022e-01] [5.00000000e-01 0.00000000e+00 2.85216022e-01] [7.36731445e-01 0.00000000e+00 3.00675961e-01] [2.63268555e-01 7.97982503e-33 3.00675961e-01] [2.36731445e-01 5.00000000e-01 3.00675961e-01] [7.63268555e-01 5.00000000e-01 3.00675961e-01] [2.49999786e-01 7.49999853e-01 8.01292838e-01] [7.50000214e-01 2.50000147e-01 8.01292838e-01] [2.49999786e-01 2.50000147e-01 8.01292838e-01] [7.50000214e-01 7.49999853e-01 8.01292838e-01] [7.49999786e-01 2.49999853e-01 8.01292838e-01] [2.50000214e-01 7.50000147e-01 8.01292838e-01] [7.49999786e-01 7.50000147e-01 8.01292838e-01] [2.50000214e-01 2.49999853e-01 8.01292838e-01] [7.05562356e-01 0.00000000e+00 9.93868659e-01] [2.94437644e-01 2.00715660e-36 9.93868659e-01] [2.05562356e-01 5.00000000e-01 9.93868659e-01] [7.94437644e-01 5.00000000e-01 9.93868659e-01] [2.68416788e-36 7.42941721e-01 9.84857731e-02] [0.00000000e+00 2.57058279e-01 9.84857731e-02] [5.00000000e-01 2.42941721e-01 9.84857731e-02] [5.00000000e-01 7.57058279e-01 9.84857731e-02]] cellpar = Cell([7.660320422788886, 4.049895333904025, 12.064627364761236]) forces = [[ 0.00000000e+00 0.00000000e+00 -4.03328355e-01] [ 0.00000000e+00 0.00000000e+00 -4.03328355e-01] [ 0.00000000e+00 0.00000000e+00 -7.67027162e-01] [ 0.00000000e+00 0.00000000e+00 -7.67027162e-01] [-2.60556604e-01 3.11992588e-33 2.06905636e+00] [ 2.60556604e-01 0.00000000e+00 2.06905636e+00] [-2.60556604e-01 0.00000000e+00 2.06905636e+00] [ 2.60556604e-01 0.00000000e+00 2.06905636e+00] [-7.14063086e+02 -1.96936687e+03 1.18950728e+00] [ 7.14063086e+02 1.96936687e+03 1.18950728e+00] [-7.14063086e+02 1.96936687e+03 1.18950728e+00] [ 7.14063086e+02 -1.96936687e+03 1.18950728e+00] [-7.14063086e+02 -1.96936687e+03 1.18950728e+00] [ 7.14063086e+02 1.96936687e+03 1.18950728e+00] [-7.14063086e+02 1.96936687e+03 1.18950728e+00] [ 7.14063086e+02 -1.96936687e+03 1.18950728e+00] [-2.79701902e+00 0.00000000e+00 3.19381656e-01] [ 2.79701902e+00 0.00000000e+00 3.19381656e-01] [-2.79701902e+00 0.00000000e+00 3.19381656e-01] [ 2.79701902e+00 0.00000000e+00 3.19381656e-01] [ 0.00000000e+00 1.02590618e+00 -4.18227483e+00] [ 0.00000000e+00 -1.02590618e+00 -4.18227483e+00] [ 0.00000000e+00 1.02590618e+00 -4.18227483e+00] [ 0.00000000e+00 -1.02590618e+00 -4.18227483e+00]] stress = [0.08392264 0.15105869 0.05561378 0. 0. 0. ] energy per atom = -4.378408582157447 ===============================================