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_001 ==== 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 14:06:09 -25.172238 2.173702 BFGS: 1 14:06:09 -25.916239 2.148113 BFGS: 2 14:06:09 -27.101180 2.122885 BFGS: 3 14:06:09 -28.213619 2.489678 BFGS: 4 14:06:09 -29.231100 2.682805 BFGS: 5 14:06:09 -30.240902 2.803493 BFGS: 6 14:06:09 -31.242374 2.511971 BFGS: 7 14:06:09 -32.076266 2.054419 BFGS: 8 14:06:09 -32.838307 1.927130 BFGS: 9 14:06:09 -33.591039 1.986694 BFGS: 10 14:06:09 -34.363328 2.206999 BFGS: 11 14:06:09 -35.210510 2.589667 BFGS: 12 14:06:09 -36.202871 3.017083 BFGS: 13 14:06:09 -37.309367 3.355949 BFGS: 14 14:06:09 -38.442332 3.548240 BFGS: 15 14:06:09 -39.565153 3.587620 BFGS: 16 14:06:09 -40.660100 3.495105 BFGS: 17 14:06:09 -41.710945 3.306392 BFGS: 18 14:06:09 -42.706681 3.014140 BFGS: 19 14:06:09 -43.663984 2.655100 BFGS: 20 14:06:09 -44.558795 2.315421 BFGS: 21 14:06:09 -45.371455 2.120825 BFGS: 22 14:06:09 -46.116643 2.071967 BFGS: 23 14:06:09 -46.810291 2.016845 BFGS: 24 14:06:09 -47.465965 1.955134 BFGS: 25 14:06:09 -48.095813 1.889330 BFGS: 26 14:06:09 -48.711325 1.821252 BFGS: 27 14:06:09 -49.324076 1.758065 BFGS: 28 14:06:09 -49.936782 1.702178 BFGS: 29 14:06:09 -50.549034 1.654619 BFGS: 30 14:06:09 -51.159407 1.614570 BFGS: 31 14:06:09 -51.766165 1.591122 BFGS: 32 14:06:09 -52.367642 1.630909 BFGS: 33 14:06:09 -52.959601 1.706771 BFGS: 34 14:06:09 -53.532993 1.802560 BFGS: 35 14:06:09 -54.082582 1.905888 BFGS: 36 14:06:09 -54.606791 2.003824 BFGS: 37 14:06:09 -55.105495 2.090509 BFGS: 38 14:06:09 -55.577000 2.153931 BFGS: 39 14:06:09 -56.020695 2.153853 BFGS: 40 14:06:09 -56.432829 2.164495 BFGS: 41 14:06:09 -56.811668 2.173178 BFGS: 42 14:06:09 -57.159066 2.179050 BFGS: 43 14:06:09 -57.477902 2.181468 BFGS: 44 14:06:09 -57.771530 2.179767 BFGS: 45 14:06:10 -58.043470 2.173395 BFGS: 46 14:06:10 -58.297056 2.162536 BFGS: 47 14:06:10 -58.535244 2.147481 BFGS: 48 14:06:10 -58.760565 2.128573 BFGS: 49 14:06:10 -58.975149 2.106183 BFGS: 50 14:06:10 -59.180769 2.080693 BFGS: 51 14:06:10 -59.378896 2.052547 BFGS: 52 14:06:10 -59.570773 2.022343 BFGS: 53 14:06:10 -59.757442 1.990454 BFGS: 54 14:06:10 -59.939779 1.957178 BFGS: 55 14:06:10 -60.118940 1.922996 BFGS: 56 14:06:10 -60.295317 1.889680 BFGS: 57 14:06:10 -60.469254 1.857456 BFGS: 58 14:06:10 -60.641136 1.826031 BFGS: 59 14:06:10 -60.811251 1.795590 BFGS: 60 14:06:10 -60.979853 1.766314 BFGS: 61 14:06:10 -61.147173 1.738235 BFGS: 62 14:06:10 -61.313427 1.711333 BFGS: 63 14:06:10 -61.478810 1.685382 BFGS: 64 14:06:10 -61.643492 1.660248 BFGS: 65 14:06:10 -61.807626 1.635928 BFGS: 66 14:06:10 -61.971361 1.612410 BFGS: 67 14:06:10 -62.134835 1.589685 BFGS: 68 14:06:10 -62.298175 1.567239 BFGS: 69 14:06:10 -62.461450 1.544659 BFGS: 70 14:06:10 -62.624656 1.522716 BFGS: 71 14:06:10 -62.787734 1.502782 BFGS: 72 14:06:10 -62.951795 1.489772 BFGS: 73 14:06:10 -63.118731 1.479068 BFGS: 74 14:06:10 -63.288728 1.468685 BFGS: 75 14:06:10 -63.461767 1.458555 BFGS: 76 14:06:10 -63.637777 1.448635 BFGS: 77 14:06:10 -63.816638 1.459721 BFGS: 78 14:06:10 -63.998203 1.485576 BFGS: 79 14:06:10 -64.182377 1.508402 BFGS: 80 14:06:10 -64.368921 1.528255 BFGS: 81 14:06:11 -64.557538 1.555308 BFGS: 82 14:06:11 -64.747920 1.593782 BFGS: 83 14:06:11 -64.939777 1.631448 BFGS: 84 14:06:11 -65.133187 1.668497 BFGS: 85 14:06:11 -65.328171 1.704035 BFGS: 86 14:06:11 -65.524593 1.738027 BFGS: 87 14:06:11 -65.722185 1.775251 BFGS: 88 14:06:11 -65.921100 1.817285 BFGS: 89 14:06:11 -66.121261 1.858540 BFGS: 90 14:06:11 -66.322365 1.897887 BFGS: 91 14:06:11 -66.523959 1.935221 BFGS: 92 14:06:11 -66.725603 1.970475 BFGS: 93 14:06:11 -66.926846 2.003631 BFGS: 94 14:06:11 -67.127057 2.034786 BFGS: 95 14:06:11 -67.327268 2.064771 BFGS: 96 14:06:11 -67.526204 2.110570 BFGS: 97 14:06:11 -67.697687 2.169731 BFGS: 98 14:06:11 -67.879117 2.198725 BFGS: 99 14:06:11 -68.078394 2.256015 BFGS: 100 14:06:11 -68.367940 2.388225 BFGS: 101 14:06:11 -68.985430 3.891888 BFGS: 102 14:06:11 -69.896855 2.379432 BFGS: 103 14:06:11 -70.319772 2.192498 BFGS: 104 14:06:11 -70.650439 2.342050 BFGS: 105 14:06:11 -71.255729 2.620615 BFGS: 106 14:06:11 -72.095841 2.861605 BFGS: 107 14:06:11 -72.958545 3.021139 BFGS: 108 14:06:12 -73.800754 3.179039 BFGS: 109 14:06:12 -74.603503 3.344737 BFGS: 110 14:06:12 -75.382132 3.477455 BFGS: 111 14:06:12 -76.137340 3.592335 BFGS: 112 14:06:12 -76.877395 3.733059 BFGS: 113 14:06:12 -77.605932 3.848284 BFGS: 114 14:06:12 -78.321355 3.940766 BFGS: 115 14:06:12 -79.023439 4.012227 BFGS: 116 14:06:12 -79.712141 4.072949 BFGS: 117 14:06:12 -80.389042 4.127229 BFGS: 118 14:06:12 -81.056236 4.166597 BFGS: 119 14:06:12 -81.713140 4.192350 BFGS: 120 14:06:12 -82.359400 4.208719 BFGS: 121 14:06:12 -82.995170 4.218998 BFGS: 122 14:06:12 -83.619203 4.216052 BFGS: 123 14:06:12 -84.225138 6.821264 BFGS: 124 14:06:12 -84.653567 4.225293 BFGS: 125 14:06:12 -84.991240 4.374591 BFGS: 126 14:06:12 -85.306579 4.423761 BFGS: 127 14:06:12 -85.615946 4.450434 BFGS: 128 14:06:12 -85.923228 4.468812 BFGS: 129 14:06:12 -86.228355 4.477812 BFGS: 130 14:06:12 -86.531667 4.482300 BFGS: 131 14:06:12 -86.833316 4.483588 BFGS: 132 14:06:12 -87.133269 4.480804 BFGS: 133 14:06:12 -87.431360 4.473588 BFGS: 134 14:06:12 -87.727523 4.462161 BFGS: 135 14:06:12 -88.022104 4.448156 BFGS: 136 14:06:12 -88.315130 4.430558 BFGS: 137 14:06:12 -88.606664 4.409799 BFGS: 138 14:06:12 -88.896782 4.386321 BFGS: 139 14:06:12 -89.185613 4.359968 BFGS: 140 14:06:12 -89.473254 4.330628 BFGS: 141 14:06:12 -89.759692 4.298510 BFGS: 142 14:06:12 -90.044895 4.263906 BFGS: 143 14:06:12 -90.328966 4.226686 BFGS: 144 14:06:12 -90.612083 4.186291 BFGS: 145 14:06:12 -90.894480 4.142002 BFGS: 146 14:06:12 -91.176622 4.092007 BFGS: 147 14:06:12 -91.458148 4.038643 BFGS: 148 14:06:12 -91.738619 3.987424 BFGS: 149 14:06:12 -92.019832 3.925304 BFGS: 150 14:06:13 -92.302414 3.854262 BFGS: 151 14:06:13 -92.586702 3.773284 BFGS: 152 14:06:13 -92.872856 3.680752 BFGS: 153 14:06:13 -93.160624 3.572546 BFGS: 154 14:06:13 -93.449711 3.451732 BFGS: 155 14:06:13 -93.740148 3.315246 BFGS: 156 14:06:13 -94.031416 3.153635 BFGS: 157 14:06:13 -94.324945 3.027534 BFGS: 158 14:06:13 -94.621920 2.950927 BFGS: 159 14:06:13 -94.919484 2.872925 BFGS: 160 14:06:13 -95.218563 2.849913 BFGS: 161 14:06:13 -95.519691 3.028204 BFGS: 162 14:06:13 -95.823882 3.285166 BFGS: 163 14:06:13 -96.133118 3.658612 BFGS: 164 14:06:13 -96.451136 4.193728 BFGS: 165 14:06:13 -96.784804 4.838400 BFGS: 166 14:06:13 -97.141863 4.534052 BFGS: 167 14:06:13 -97.403513 12.235791 BFGS: 168 14:06:13 -97.828691 2.584233 BFGS: 169 14:06:13 -98.172851 2.657472 BFGS: 170 14:06:13 -98.494848 2.710038 BFGS: 171 14:06:14 -98.800468 2.764236 BFGS: 172 14:06:14 -99.093129 3.236946 BFGS: 173 14:06:14 -99.376578 3.579242 BFGS: 174 14:06:14 -99.653671 3.588413 BFGS: 175 14:06:14 -99.926827 3.171237 BFGS: 176 14:06:14 -100.197599 3.265463 BFGS: 177 14:06:14 -100.466540 3.391886 BFGS: 178 14:06:14 -100.733949 3.515219 BFGS: 179 14:06:14 -100.999865 4.247590 BFGS: 180 14:06:14 -101.264527 5.708752 BFGS: 181 14:06:14 -101.528396 7.067116 BFGS: 182 14:06:14 -101.791719 8.166233 BFGS: 183 14:06:14 -102.054387 10.794563 BFGS: 184 14:06:14 -102.312763 11.389283 BFGS: 185 14:06:14 -102.573061 11.575882 BFGS: 186 14:06:14 -102.826528 75.848486 BFGS: 187 14:06:15 -103.048328 708.297923 BFGS: 188 14:06:15 -103.282169 282.030301 BFGS: 189 14:06:15 -103.499338 369.183721 BFGS: 190 14:06:15 -103.720496 451.723629 BFGS: 191 14:06:15 -103.954042 678.442106 BFGS: 192 14:06:15 -104.181608 292.851051 BFGS: 193 14:06:15 -104.501769 527.510358 BFGS: 194 14:06:15 -104.787706 765.565616 BFGS: 195 14:06:15 -105.081806 1342.032668 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 ===============================================