element(s): ['O'] AFLOW prototype label: A_mC16_12_2ij Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.8714', '0.72872376', '0.90691435', '149.5346', '0.035798797', '0.8320927', '0.27785058', '0.13359954', '0.37903066', '0.26389389', '0.84925787'] model name: MEAM_LAMMPS_ZhangTrinkle_2016_TiO__MO_612732924171_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O'] representative atom coordinates = [[0.7962939 0. 0.76049511] [0.85574896 0. 0.57789838] [0.97022721 0.76389389 0.09119655]] spacegroup = 12 cell = [[9.5678, 0, 0], [0, 6.4648, 0], [-2.4667174184809, 0, 3.7823205228224]] ========================================= Step Time Energy fmax BFGS: 0 15:20:22 24.881604 4.005666 BFGS: 1 15:20:22 22.009301 4.306596 BFGS: 2 15:20:23 19.031773 4.584020 BFGS: 3 15:20:23 15.976660 4.838407 BFGS: 4 15:20:23 12.867331 5.058696 BFGS: 5 15:20:23 9.721646 5.236475 BFGS: 6 15:20:23 6.538791 5.364359 BFGS: 7 15:20:23 1.697012 6.174316 BFGS: 8 15:20:23 -5.477036 12.905471 BFGS: 9 15:20:23 -13.569194 12.850661 BFGS: 10 15:20:23 -22.273839 12.797570 BFGS: 11 15:20:23 -31.330126 12.735400 BFGS: 12 15:20:23 -38.848871 12.666064 BFGS: 13 15:20:23 -45.039701 12.613412 BFGS: 14 15:20:23 -52.254310 12.488772 BFGS: 15 15:20:23 -61.145494 12.225046 BFGS: 16 15:20:24 -69.634151 11.914852 BFGS: 17 15:20:24 -77.792077 11.581417 BFGS: 18 15:20:24 -85.676348 11.268191 BFGS: 19 15:20:24 -93.372928 10.995042 BFGS: 20 15:20:24 -100.960556 10.772453 BFGS: 21 15:20:24 -108.506824 10.692701 BFGS: 22 15:20:24 -116.079913 10.722762 BFGS: 23 15:20:24 -123.740715 10.755758 BFGS: 24 15:20:24 -131.620958 10.770880 BFGS: 25 15:20:24 -139.411110 10.764861 BFGS: 26 15:20:24 -146.858808 10.722448 BFGS: 27 15:20:24 -153.924623 10.634585 BFGS: 28 15:20:24 -160.705792 10.736524 BFGS: 29 15:20:24 -167.397133 10.873626 BFGS: 30 15:20:24 -174.226239 11.005456 BFGS: 31 15:20:25 -181.133984 11.145317 BFGS: 32 15:20:25 -188.185786 11.303501 BFGS: 33 15:20:25 -195.415999 11.497127 BFGS: 34 15:20:25 -202.859828 11.760430 BFGS: 35 15:20:25 -210.627270 12.154258 BFGS: 36 15:20:25 -217.837557 12.802637 BFGS: 37 15:20:25 -223.216555 13.159390 BFGS: 38 15:20:25 -221.717605 11.766241 BFGS: 39 15:20:25 -220.745546 13.790114 BFGS: 40 15:20:25 -222.805957 13.375831 BFGS: 41 15:20:25 -222.914223 12.927853 BFGS: 42 15:20:25 -222.116660 12.644916 BFGS: 43 15:20:25 -222.343000 12.293226 BFGS: 44 15:20:25 -222.929583 11.059045 BFGS: 45 15:20:25 -220.603092 12.481905 BFGS: 46 15:20:25 -224.487123 11.346640 BFGS: 47 15:20:25 -220.821483 12.284733 BFGS: 48 15:20:25 -224.241777 11.873245 BFGS: 49 15:20:25 -221.254828 12.223415 BFGS: 50 15:20:25 -224.454194 12.434905 BFGS: 51 15:20:25 -221.238754 12.113143 BFGS: 52 15:20:25 -224.193118 11.913553 BFGS: 53 15:20:25 -221.576376 12.232437 BFGS: 54 15:20:26 -224.579425 12.380297 BFGS: 55 15:20:26 -221.357358 12.215500 BFGS: 56 15:20:26 -224.380209 12.064963 BFGS: 57 15:20:26 -221.714160 12.351402 BFGS: 58 15:20:26 -224.706412 12.506792 BFGS: 59 15:20:26 -221.504481 12.285891 BFGS: 60 15:20:26 -224.497616 12.137132 BFGS: 61 15:20:26 -221.832486 12.415775 BFGS: 62 15:20:26 -224.789854 12.558418 BFGS: 63 15:20:26 -221.625906 12.320361 BFGS: 64 15:20:26 -224.586353 12.182635 BFGS: 65 15:20:26 -221.923741 12.440057 BFGS: 66 15:20:26 -224.860313 12.566657 BFGS: 67 15:20:26 -221.724338 12.335199 BFGS: 68 15:20:26 -224.669291 12.198466 BFGS: 69 15:20:26 -222.000268 12.447814 BFGS: 70 15:20:26 -224.929942 12.554152 BFGS: 71 15:20:26 -221.812009 12.342434 BFGS: 72 15:20:26 -224.753177 12.206236 BFGS: 73 15:20:26 -222.073455 12.450853 BFGS: 74 15:20:26 -225.002981 12.552526 BFGS: 75 15:20:26 -221.899204 12.346425 BFGS: 76 15:20:26 -224.841304 12.215710 BFGS: 77 15:20:26 -222.150121 12.456614 BFGS: 78 15:20:26 -225.081482 12.563806 BFGS: 79 15:20:26 -221.990155 12.349575 BFGS: 80 15:20:26 -224.935026 12.221971 BFGS: 81 15:20:26 -222.232675 12.467693 BFGS: 82 15:20:26 -225.166605 12.584470 BFGS: 83 15:20:26 -222.086587 12.353330 BFGS: 84 15:20:26 -225.035298 12.221967 BFGS: 85 15:20:26 -222.321736 12.482282 BFGS: 86 15:20:26 -225.258687 12.611859 BFGS: 87 15:20:26 -222.189508 12.355557 BFGS: 88 15:20:26 -225.142706 12.215125 BFGS: 89 15:20:26 -222.417637 12.498978 BFGS: 90 15:20:27 -225.357851 12.643542 BFGS: 91 15:20:27 -222.299463 12.356326 BFGS: 92 15:20:27 -225.257698 12.202107 BFGS: 93 15:20:27 -222.520234 12.517743 BFGS: 94 15:20:27 -225.464127 12.676582 BFGS: 95 15:20:27 -222.416467 12.356862 BFGS: 96 15:20:27 -225.380590 12.182576 BFGS: 97 15:20:27 -222.628713 12.536939 BFGS: 98 15:20:27 -225.577234 12.708173 BFGS: 99 15:20:27 -222.540398 12.354284 BFGS: 100 15:20:27 -225.511598 12.156232 BFGS: 101 15:20:28 -222.742537 12.553563 BFGS: 102 15:20:28 -225.696922 12.736562 BFGS: 103 15:20:28 -222.671895 12.348715 BFGS: 104 15:20:28 -225.651304 12.123599 BFGS: 105 15:20:28 -222.861328 12.566743 BFGS: 106 15:20:28 -225.822855 12.760658 BFGS: 107 15:20:28 -222.812082 12.340056 BFGS: 108 15:20:28 -225.800387 12.086373 BFGS: 109 15:20:28 -222.985129 12.574780 BFGS: 110 15:20:28 -225.954663 12.780203 BFGS: 111 15:20:28 -222.962460 12.329017 BFGS: 112 15:20:28 -225.959527 12.047268 BFGS: 113 15:20:28 -223.114302 12.577532 BFGS: 114 15:20:28 -226.092032 12.795367 BFGS: 115 15:20:28 -223.124108 12.317625 BFGS: 116 15:20:28 -226.128998 12.009109 BFGS: 117 15:20:28 -223.249177 12.576112 BFGS: 118 15:20:28 -226.234674 12.806278 BFGS: 119 15:20:29 -223.296894 12.306834 BFGS: 120 15:20:29 -226.308219 11.974343 BFGS: 121 15:20:29 -223.390057 12.571727 BFGS: 122 15:20:29 -226.382418 12.813090 BFGS: 123 15:20:29 -223.479402 12.296510 BFGS: 124 15:20:29 -226.495678 11.944927 BFGS: 125 15:20:29 -223.537137 12.565877 BFGS: 126 15:20:29 -226.535155 12.816144 BFGS: 127 15:20:29 -223.669295 12.286893 BFGS: 128 15:20:29 -226.689163 11.921878 BFGS: 129 15:20:29 -223.690017 12.559909 BFGS: 130 15:20:29 -226.692448 12.816058 BFGS: 131 15:20:29 -223.863764 12.278385 BFGS: 132 15:20:29 -226.886082 11.905249 BFGS: 133 15:20:29 -223.847505 12.554454 BFGS: 134 15:20:29 -226.853247 12.813659 BFGS: 135 15:20:29 -224.059859 12.271484 BFGS: 136 15:20:29 -227.083687 11.894703 BFGS: 137 15:20:29 -224.007700 12.549801 BFGS: 138 15:20:29 -227.015835 12.809643 BFGS: 139 15:20:29 -224.254566 12.266668 BFGS: 140 15:20:29 -227.279124 11.890048 BFGS: 141 15:20:29 -224.168178 12.546094 BFGS: 142 15:20:29 -227.177945 12.804363 BFGS: 143 15:20:29 -224.444839 12.264418 BFGS: 144 15:20:29 -227.469455 11.891457 BFGS: 145 15:20:29 -224.326191 12.543391 BFGS: 146 15:20:30 -227.336944 12.797740 BFGS: 147 15:20:30 -224.627649 12.265280 BFGS: 148 15:20:30 -227.651727 11.899540 BFGS: 149 15:20:30 -224.478872 12.541658 BFGS: 150 15:20:30 -227.490058 12.789059 BFGS: 151 15:20:30 -224.800068 12.269915 BFGS: 152 15:20:30 -227.823074 11.915490 BFGS: 153 15:20:30 -224.623417 12.540650 BFGS: 154 15:20:30 -227.634685 12.775564 BFGS: 155 15:20:30 -224.959485 12.278754 BFGS: 156 15:20:30 -227.980791 11.940909 BFGS: 157 15:20:30 -224.757193 12.539102 BFGS: 158 15:20:30 -227.768906 12.732091 BFGS: 159 15:20:30 -225.106670 12.281372 BFGS: 160 15:20:30 -228.122931 11.969677 BFGS: 161 15:20:30 -224.877702 12.529769 BFGS: 162 15:20:30 -227.889865 12.745737 BFGS: 163 15:20:30 -225.226647 12.289197 BFGS: 164 15:20:30 -228.246485 11.982197 BFGS: 165 15:20:30 -224.980729 12.530818 BFGS: 166 15:20:30 -227.995064 12.706244 BFGS: 167 15:20:30 -225.333706 12.297599 BFGS: 168 15:20:30 -228.353806 12.015344 BFGS: 169 15:20:30 -225.068956 12.524602 BFGS: 170 15:20:30 -228.087773 12.704968 BFGS: 171 15:20:30 -225.425488 12.308835 BFGS: 172 15:20:30 -228.445819 12.042177 BFGS: 173 15:20:30 -225.145086 12.522564 BFGS: 174 15:20:30 -228.165918 12.674139 BFGS: 175 15:20:30 -225.503054 12.325553 BFGS: 176 15:20:30 -228.521380 12.092531 BFGS: 177 15:20:30 -225.212230 12.517634 BFGS: 178 15:20:30 -228.232006 12.647867 BFGS: 179 15:20:30 -225.565979 12.356503 BFGS: 180 15:20:31 -228.583301 12.168126 BFGS: 181 15:20:31 -225.259312 12.499857 BFGS: 182 15:20:31 -228.280480 12.590197 BFGS: 183 15:20:31 -225.613971 12.374726 BFGS: 184 15:20:31 -228.633842 12.227923 BFGS: 185 15:20:31 -225.296399 12.481227 BFGS: 186 15:20:31 -228.319572 12.539369 BFGS: 187 15:20:31 -225.654532 12.398989 Minimization stalled after 188 steps. Maximum force component: 10.407125816065161 eV/Angstrom Maximum stress component: 0.029542676692072587 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'] basis = [[1.32253546e-03 0.00000000e+00 2.20718675e-03] [9.98677465e-01 1.00000000e+00 9.97792813e-01] [5.01322535e-01 5.00000000e-01 2.20718675e-03] [4.98677465e-01 5.00000000e-01 9.97792813e-01] [9.99999999e-01 4.14887310e-18 2.76566595e-07] [8.41647800e-10 1.00000000e+00 9.99999723e-01] [4.99999999e-01 5.00000000e-01 2.76566594e-07] [5.00000001e-01 5.00000000e-01 9.99999723e-01] [9.31184256e-04 5.38010010e-04 1.46425756e-04] [9.99068816e-01 5.38010010e-04 9.99853574e-01] [5.00931184e-01 5.00538010e-01 1.46425756e-04] [4.99068816e-01 5.00538010e-01 9.99853574e-01] [9.99068816e-01 9.99461990e-01 9.99853574e-01] [9.31184256e-04 9.99461990e-01 1.46425756e-04] [4.99068816e-01 4.99461990e-01 9.99853574e-01] [5.00931184e-01 4.99461990e-01 1.46425756e-04]] cellpar = Cell([[9.832019401680348, -3.676759155305277e-16, -0.9183043315882752], [-3.672215707204211e-18, 6.43608570998805, -1.0912510252820082e-16], [-2.8946462860240096, 1.5957240186689695e-16, 4.548884955161385]]) forces = [[-5.93943634e+00 9.06120831e-17 -1.04071258e+01] [ 5.93943634e+00 -9.06120831e-17 1.04071258e+01] [-5.93943634e+00 9.06120831e-17 -1.04071258e+01] [ 5.93943634e+00 -9.06120831e-17 1.04071258e+01] [-1.87590916e+00 6.02352321e-17 -6.51391367e-01] [ 1.87590916e+00 -6.02352321e-17 6.51391367e-01] [-1.87590916e+00 6.02352321e-17 -6.51391367e-01] [ 1.87590916e+00 -6.02352321e-17 6.51391367e-01] [-9.63115217e+00 -5.18398954e+00 9.83459824e-01] [ 9.63115217e+00 -5.18398954e+00 -9.83459824e-01] [-9.63115217e+00 -5.18398954e+00 9.83459824e-01] [ 9.63115217e+00 -5.18398954e+00 -9.83459824e-01] [ 9.63115217e+00 5.18398954e+00 -9.83459824e-01] [-9.63115217e+00 5.18398954e+00 9.83459824e-01] [ 9.63115217e+00 5.18398954e+00 -9.83459824e-01] [-9.63115217e+00 5.18398954e+00 9.83459824e-01]] stress = [-9.44131186e-03 5.30404833e-04 -2.95426767e-02 -2.22648445e-19 2.03745026e-02 4.08476215e-19] energy per atom = -14.103408267470357 ===============================================