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 15:28:04 -25.172238 2.1737 BFGS: 1 15:28:04 -25.916239 2.1481 BFGS: 2 15:28:04 -27.101180 2.1229 BFGS: 3 15:28:04 -28.213619 2.4897 BFGS: 4 15:28:04 -29.231100 2.6828 BFGS: 5 15:28:05 -30.240902 2.8035 BFGS: 6 15:28:05 -31.242374 2.5120 BFGS: 7 15:28:05 -32.076266 2.0544 BFGS: 8 15:28:05 -32.838307 1.9271 BFGS: 9 15:28:05 -33.591039 1.9867 BFGS: 10 15:28:05 -34.363328 2.2070 BFGS: 11 15:28:05 -35.210510 2.5897 BFGS: 12 15:28:05 -36.202871 3.0171 BFGS: 13 15:28:05 -37.309367 3.3559 BFGS: 14 15:28:05 -38.442332 3.5482 BFGS: 15 15:28:05 -39.565153 3.5876 BFGS: 16 15:28:05 -40.660100 3.4951 BFGS: 17 15:28:05 -41.710945 3.3064 BFGS: 18 15:28:06 -42.706681 3.0141 BFGS: 19 15:28:06 -43.663984 2.6551 BFGS: 20 15:28:06 -44.558795 2.3154 BFGS: 21 15:28:06 -45.371455 2.1208 BFGS: 22 15:28:06 -46.116643 2.0720 BFGS: 23 15:28:06 -46.810291 2.0168 BFGS: 24 15:28:06 -47.465965 1.9551 BFGS: 25 15:28:06 -48.095813 1.8893 BFGS: 26 15:28:06 -48.711325 1.8213 BFGS: 27 15:28:06 -49.324076 1.7581 BFGS: 28 15:28:06 -49.936782 1.7022 BFGS: 29 15:28:06 -50.549034 1.6546 BFGS: 30 15:28:07 -51.159407 1.6146 BFGS: 31 15:28:07 -51.766165 1.5911 BFGS: 32 15:28:07 -52.367642 1.6309 BFGS: 33 15:28:07 -52.959601 1.7068 BFGS: 34 15:28:07 -53.532993 1.8026 BFGS: 35 15:28:07 -54.082582 1.9059 BFGS: 36 15:28:07 -54.606791 2.0038 BFGS: 37 15:28:07 -55.105495 2.0905 BFGS: 38 15:28:07 -55.577000 2.1539 BFGS: 39 15:28:07 -56.020695 2.1539 BFGS: 40 15:28:07 -56.432829 2.1645 BFGS: 41 15:28:07 -56.811668 2.1732 BFGS: 42 15:28:07 -57.159066 2.1791 BFGS: 43 15:28:07 -57.477902 2.1815 BFGS: 44 15:28:07 -57.771530 2.1798 BFGS: 45 15:28:08 -58.043470 2.1734 BFGS: 46 15:28:08 -58.297056 2.1625 BFGS: 47 15:28:08 -58.535244 2.1475 BFGS: 48 15:28:08 -58.760565 2.1286 BFGS: 49 15:28:08 -58.975149 2.1062 BFGS: 50 15:28:08 -59.180769 2.0807 BFGS: 51 15:28:08 -59.378896 2.0525 BFGS: 52 15:28:08 -59.570773 2.0223 BFGS: 53 15:28:08 -59.757442 1.9905 BFGS: 54 15:28:08 -59.939779 1.9572 BFGS: 55 15:28:08 -60.118940 1.9230 BFGS: 56 15:28:08 -60.295317 1.8897 BFGS: 57 15:28:08 -60.469254 1.8575 BFGS: 58 15:28:09 -60.641136 1.8260 BFGS: 59 15:28:09 -60.811251 1.7956 BFGS: 60 15:28:09 -60.979853 1.7663 BFGS: 61 15:28:09 -61.147173 1.7382 BFGS: 62 15:28:09 -61.313427 1.7113 BFGS: 63 15:28:09 -61.478810 1.6854 BFGS: 64 15:28:09 -61.643492 1.6602 BFGS: 65 15:28:09 -61.807626 1.6359 BFGS: 66 15:28:09 -61.971361 1.6124 BFGS: 67 15:28:09 -62.134835 1.5897 BFGS: 68 15:28:09 -62.298175 1.5672 BFGS: 69 15:28:09 -62.461450 1.5447 BFGS: 70 15:28:09 -62.624656 1.5227 BFGS: 71 15:28:10 -62.787734 1.5028 BFGS: 72 15:28:10 -62.951795 1.4898 BFGS: 73 15:28:10 -63.118731 1.4791 BFGS: 74 15:28:10 -63.288728 1.4687 BFGS: 75 15:28:10 -63.461767 1.4586 BFGS: 76 15:28:10 -63.637777 1.4486 BFGS: 77 15:28:10 -63.816638 1.4597 BFGS: 78 15:28:10 -63.998203 1.4856 BFGS: 79 15:28:10 -64.182377 1.5084 BFGS: 80 15:28:10 -64.368921 1.5283 BFGS: 81 15:28:10 -64.557538 1.5553 BFGS: 82 15:28:10 -64.747920 1.5938 BFGS: 83 15:28:10 -64.939777 1.6314 BFGS: 84 15:28:10 -65.133187 1.6685 BFGS: 85 15:28:10 -65.328171 1.7040 BFGS: 86 15:28:10 -65.524593 1.7380 BFGS: 87 15:28:11 -65.722185 1.7753 BFGS: 88 15:28:11 -65.921100 1.8173 BFGS: 89 15:28:11 -66.121261 1.8585 BFGS: 90 15:28:11 -66.322365 1.8979 BFGS: 91 15:28:11 -66.523959 1.9352 BFGS: 92 15:28:11 -66.725603 1.9705 BFGS: 93 15:28:11 -66.926846 2.0036 BFGS: 94 15:28:11 -67.127057 2.0348 BFGS: 95 15:28:11 -67.327268 2.0648 BFGS: 96 15:28:11 -67.526204 2.1106 BFGS: 97 15:28:11 -67.697687 2.1697 BFGS: 98 15:28:11 -67.879117 2.1987 BFGS: 99 15:28:11 -68.078394 2.2560 BFGS: 100 15:28:11 -68.367940 2.3882 BFGS: 101 15:28:11 -68.985430 3.8919 BFGS: 102 15:28:11 -69.896855 2.3794 BFGS: 103 15:28:11 -70.319772 2.1925 BFGS: 104 15:28:12 -70.650439 2.3421 BFGS: 105 15:28:12 -71.255729 2.6206 BFGS: 106 15:28:12 -72.095841 2.8616 BFGS: 107 15:28:12 -72.958545 3.0211 BFGS: 108 15:28:12 -73.800754 3.1790 BFGS: 109 15:28:12 -74.603503 3.3447 BFGS: 110 15:28:12 -75.382132 3.4775 BFGS: 111 15:28:12 -76.137340 3.5923 BFGS: 112 15:28:12 -76.877395 3.7331 BFGS: 113 15:28:12 -77.605932 3.8483 BFGS: 114 15:28:12 -78.321355 3.9408 BFGS: 115 15:28:12 -79.023439 4.0122 BFGS: 116 15:28:12 -79.712141 4.0729 BFGS: 117 15:28:12 -80.389042 4.1272 BFGS: 118 15:28:12 -81.056236 4.1666 BFGS: 119 15:28:12 -81.713140 4.1923 BFGS: 120 15:28:13 -82.359400 4.2087 BFGS: 121 15:28:13 -82.995170 4.2190 BFGS: 122 15:28:13 -83.619203 4.2161 BFGS: 123 15:28:13 -84.225138 6.8213 BFGS: 124 15:28:13 -84.653567 4.2253 BFGS: 125 15:28:13 -84.991240 4.3746 BFGS: 126 15:28:13 -85.306579 4.4238 BFGS: 127 15:28:13 -85.615946 4.4504 BFGS: 128 15:28:13 -85.923228 4.4688 BFGS: 129 15:28:13 -86.228355 4.4778 BFGS: 130 15:28:13 -86.531667 4.4823 BFGS: 131 15:28:13 -86.833316 4.4836 BFGS: 132 15:28:13 -87.133269 4.4808 BFGS: 133 15:28:13 -87.431360 4.4736 BFGS: 134 15:28:13 -87.727523 4.4622 BFGS: 135 15:28:14 -88.022104 4.4482 BFGS: 136 15:28:14 -88.315130 4.4306 BFGS: 137 15:28:14 -88.606664 4.4098 BFGS: 138 15:28:14 -88.896782 4.3863 BFGS: 139 15:28:14 -89.185613 4.3600 BFGS: 140 15:28:14 -89.473254 4.3306 BFGS: 141 15:28:14 -89.759692 4.2985 BFGS: 142 15:28:14 -90.044895 4.2639 BFGS: 143 15:28:14 -90.328966 4.2267 BFGS: 144 15:28:14 -90.612083 4.1863 BFGS: 145 15:28:14 -90.894480 4.1420 BFGS: 146 15:28:14 -91.176622 4.0920 BFGS: 147 15:28:14 -91.458148 4.0386 BFGS: 148 15:28:14 -91.738619 3.9874 BFGS: 149 15:28:14 -92.019832 3.9253 BFGS: 150 15:28:15 -92.302414 3.8543 BFGS: 151 15:28:15 -92.586702 3.7733 BFGS: 152 15:28:15 -92.872856 3.6808 BFGS: 153 15:28:15 -93.160624 3.5725 BFGS: 154 15:28:15 -93.449711 3.4517 BFGS: 155 15:28:15 -93.740148 3.3152 BFGS: 156 15:28:15 -94.031416 3.1536 BFGS: 157 15:28:15 -94.324945 3.0275 BFGS: 158 15:28:15 -94.621920 2.9509 BFGS: 159 15:28:15 -94.919484 2.8729 BFGS: 160 15:28:15 -95.218563 2.8499 BFGS: 161 15:28:15 -95.519691 3.0282 BFGS: 162 15:28:15 -95.823882 3.2852 BFGS: 163 15:28:15 -96.133118 3.6586 BFGS: 164 15:28:15 -96.451136 4.1937 BFGS: 165 15:28:15 -96.784804 4.8384 BFGS: 166 15:28:15 -97.141863 4.5341 BFGS: 167 15:28:16 -97.403513 12.2358 BFGS: 168 15:28:16 -97.828691 2.5842 BFGS: 169 15:28:16 -98.172851 2.6575 BFGS: 170 15:28:16 -98.494848 2.7100 BFGS: 171 15:28:16 -98.800468 2.7642 BFGS: 172 15:28:16 -99.093129 3.2369 BFGS: 173 15:28:16 -99.376578 3.5792 BFGS: 174 15:28:16 -99.653671 3.5884 BFGS: 175 15:28:16 -99.926827 3.1712 BFGS: 176 15:28:16 -100.197599 3.2655 BFGS: 177 15:28:16 -100.466540 3.3919 BFGS: 178 15:28:16 -100.733949 3.5152 BFGS: 179 15:28:16 -100.999865 4.2476 BFGS: 180 15:28:16 -101.264527 5.7088 BFGS: 181 15:28:16 -101.528396 7.0671 BFGS: 182 15:28:17 -101.791719 8.1662 BFGS: 183 15:28:17 -102.054387 10.7946 BFGS: 184 15:28:17 -102.312763 11.3893 BFGS: 185 15:28:17 -102.573061 11.5759 BFGS: 186 15:28:17 -102.826528 75.8485 BFGS: 187 15:28:17 -103.048328 708.2979 BFGS: 188 15:28:17 -103.282169 282.0303 BFGS: 189 15:28:17 -103.499338 369.1837 BFGS: 190 15:28:17 -103.720496 451.7236 BFGS: 191 15:28:17 -103.954042 678.4421 BFGS: 192 15:28:17 -104.181608 292.8511 BFGS: 193 15:28:17 -104.501769 527.5104 BFGS: 194 15:28:17 -104.787706 765.5656 BFGS: 195 15:28:17 -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 ===============================================