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 16:12:44 24.881604 4.0057 BFGS: 1 16:12:44 22.009301 4.3066 BFGS: 2 16:12:44 19.031773 4.5840 BFGS: 3 16:12:44 15.976660 4.8384 BFGS: 4 16:12:44 12.867331 5.0587 BFGS: 5 16:12:44 9.721646 5.2365 BFGS: 6 16:12:44 6.538791 5.3644 BFGS: 7 16:12:44 1.697012 6.1743 BFGS: 8 16:12:44 -5.477036 12.9055 BFGS: 9 16:12:44 -13.569194 12.8507 BFGS: 10 16:12:44 -22.273839 12.7976 BFGS: 11 16:12:44 -31.330126 12.7354 BFGS: 12 16:12:44 -38.848871 12.6661 BFGS: 13 16:12:44 -45.039701 12.6134 BFGS: 14 16:12:44 -52.254310 12.4888 BFGS: 15 16:12:44 -61.145494 12.2250 BFGS: 16 16:12:44 -69.634151 11.9149 BFGS: 17 16:12:44 -77.792077 11.5814 BFGS: 18 16:12:44 -85.676348 11.2682 BFGS: 19 16:12:45 -93.372928 10.9950 BFGS: 20 16:12:45 -100.960556 10.7725 BFGS: 21 16:12:45 -108.506824 10.6927 BFGS: 22 16:12:45 -116.079913 10.7228 BFGS: 23 16:12:45 -123.740715 10.7558 BFGS: 24 16:12:45 -131.620958 10.7709 BFGS: 25 16:12:45 -139.411110 10.7649 BFGS: 26 16:12:45 -146.858808 10.7224 BFGS: 27 16:12:45 -153.924623 10.6346 BFGS: 28 16:12:45 -160.705792 10.7365 BFGS: 29 16:12:45 -167.397133 10.8736 BFGS: 30 16:12:45 -174.226239 11.0055 BFGS: 31 16:12:45 -181.133984 11.1453 BFGS: 32 16:12:45 -188.185786 11.3035 BFGS: 33 16:12:45 -195.415999 11.4971 BFGS: 34 16:12:45 -202.859828 11.7604 BFGS: 35 16:12:45 -210.627270 12.1543 BFGS: 36 16:12:45 -217.837557 12.8026 BFGS: 37 16:12:45 -223.216555 13.1594 BFGS: 38 16:12:45 -221.717605 11.7662 BFGS: 39 16:12:45 -220.745546 13.7901 BFGS: 40 16:12:45 -222.805957 13.3758 BFGS: 41 16:12:45 -222.914223 12.9279 BFGS: 42 16:12:45 -222.116660 12.6449 BFGS: 43 16:12:45 -222.343000 12.2932 BFGS: 44 16:12:45 -222.929583 11.0590 BFGS: 45 16:12:45 -220.603092 12.4819 BFGS: 46 16:12:45 -224.487123 11.3466 BFGS: 47 16:12:46 -220.821483 12.2847 BFGS: 48 16:12:46 -224.241777 11.8732 BFGS: 49 16:12:46 -221.254828 12.2234 BFGS: 50 16:12:46 -224.454194 12.4349 BFGS: 51 16:12:46 -221.238754 12.1131 BFGS: 52 16:12:46 -224.193118 11.9136 BFGS: 53 16:12:46 -221.576376 12.2324 BFGS: 54 16:12:46 -224.579425 12.3803 BFGS: 55 16:12:46 -221.357358 12.2155 BFGS: 56 16:12:46 -224.380209 12.0650 BFGS: 57 16:12:46 -221.714160 12.3514 BFGS: 58 16:12:46 -224.706412 12.5068 BFGS: 59 16:12:46 -221.504481 12.2859 BFGS: 60 16:12:46 -224.497616 12.1371 BFGS: 61 16:12:46 -221.832486 12.4158 BFGS: 62 16:12:46 -224.789854 12.5584 BFGS: 63 16:12:46 -221.625906 12.3204 BFGS: 64 16:12:46 -224.586353 12.1826 BFGS: 65 16:12:46 -221.923741 12.4401 BFGS: 66 16:12:46 -224.860313 12.5667 BFGS: 67 16:12:46 -221.724338 12.3352 BFGS: 68 16:12:46 -224.669291 12.1985 BFGS: 69 16:12:46 -222.000268 12.4478 BFGS: 70 16:12:46 -224.929942 12.5542 BFGS: 71 16:12:46 -221.812009 12.3424 BFGS: 72 16:12:47 -224.753177 12.2062 BFGS: 73 16:12:47 -222.073455 12.4509 BFGS: 74 16:12:47 -225.002981 12.5525 BFGS: 75 16:12:47 -221.899204 12.3464 BFGS: 76 16:12:47 -224.841304 12.2157 BFGS: 77 16:12:47 -222.150121 12.4566 BFGS: 78 16:12:47 -225.081482 12.5638 BFGS: 79 16:12:47 -221.990155 12.3496 BFGS: 80 16:12:47 -224.935026 12.2220 BFGS: 81 16:12:47 -222.232675 12.4677 BFGS: 82 16:12:47 -225.166605 12.5845 BFGS: 83 16:12:47 -222.086587 12.3533 BFGS: 84 16:12:47 -225.035298 12.2220 BFGS: 85 16:12:47 -222.321736 12.4823 BFGS: 86 16:12:47 -225.258687 12.6119 BFGS: 87 16:12:47 -222.189508 12.3556 BFGS: 88 16:12:47 -225.142706 12.2151 BFGS: 89 16:12:47 -222.417637 12.4990 BFGS: 90 16:12:47 -225.357851 12.6435 BFGS: 91 16:12:47 -222.299463 12.3563 BFGS: 92 16:12:47 -225.257698 12.2021 BFGS: 93 16:12:47 -222.520234 12.5177 BFGS: 94 16:12:47 -225.464127 12.6766 BFGS: 95 16:12:47 -222.416467 12.3569 BFGS: 96 16:12:47 -225.380590 12.1826 BFGS: 97 16:12:47 -222.628713 12.5369 BFGS: 98 16:12:47 -225.577234 12.7082 BFGS: 99 16:12:47 -222.540398 12.3543 BFGS: 100 16:12:47 -225.511598 12.1562 BFGS: 101 16:12:48 -222.742537 12.5536 BFGS: 102 16:12:48 -225.696922 12.7366 BFGS: 103 16:12:48 -222.671895 12.3487 BFGS: 104 16:12:48 -225.651304 12.1236 BFGS: 105 16:12:48 -222.861328 12.5667 BFGS: 106 16:12:48 -225.822855 12.7607 BFGS: 107 16:12:48 -222.812082 12.3401 BFGS: 108 16:12:48 -225.800387 12.0864 BFGS: 109 16:12:48 -222.985129 12.5748 BFGS: 110 16:12:48 -225.954663 12.7802 BFGS: 111 16:12:48 -222.962460 12.3290 BFGS: 112 16:12:48 -225.959527 12.0473 BFGS: 113 16:12:48 -223.114302 12.5775 BFGS: 114 16:12:48 -226.092032 12.7954 BFGS: 115 16:12:48 -223.124108 12.3176 BFGS: 116 16:12:48 -226.128998 12.0091 BFGS: 117 16:12:48 -223.249177 12.5761 BFGS: 118 16:12:48 -226.234674 12.8063 BFGS: 119 16:12:48 -223.296894 12.3068 BFGS: 120 16:12:48 -226.308219 11.9743 BFGS: 121 16:12:48 -223.390057 12.5717 BFGS: 122 16:12:48 -226.382418 12.8131 BFGS: 123 16:12:48 -223.479402 12.2965 BFGS: 124 16:12:48 -226.495678 11.9449 BFGS: 125 16:12:48 -223.537137 12.5659 BFGS: 126 16:12:48 -226.535155 12.8161 BFGS: 127 16:12:48 -223.669295 12.2869 BFGS: 128 16:12:48 -226.689163 11.9219 BFGS: 129 16:12:49 -223.690017 12.5599 BFGS: 130 16:12:49 -226.692448 12.8161 BFGS: 131 16:12:49 -223.863764 12.2784 BFGS: 132 16:12:49 -226.886082 11.9052 BFGS: 133 16:12:49 -223.847505 12.5545 BFGS: 134 16:12:49 -226.853247 12.8137 BFGS: 135 16:12:49 -224.059859 12.2715 BFGS: 136 16:12:49 -227.083687 11.8947 BFGS: 137 16:12:49 -224.007700 12.5498 BFGS: 138 16:12:49 -227.015835 12.8096 BFGS: 139 16:12:49 -224.254566 12.2667 BFGS: 140 16:12:49 -227.279124 11.8900 BFGS: 141 16:12:49 -224.168178 12.5461 BFGS: 142 16:12:49 -227.177945 12.8044 BFGS: 143 16:12:49 -224.444839 12.2644 BFGS: 144 16:12:49 -227.469455 11.8915 BFGS: 145 16:12:49 -224.326191 12.5434 BFGS: 146 16:12:49 -227.336944 12.7977 BFGS: 147 16:12:49 -224.627649 12.2653 BFGS: 148 16:12:49 -227.651727 11.8995 BFGS: 149 16:12:49 -224.478872 12.5417 BFGS: 150 16:12:49 -227.490058 12.7891 BFGS: 151 16:12:49 -224.800068 12.2699 BFGS: 152 16:12:49 -227.823074 11.9155 BFGS: 153 16:12:50 -224.623417 12.5407 BFGS: 154 16:12:50 -227.634685 12.7756 BFGS: 155 16:12:50 -224.959485 12.2788 BFGS: 156 16:12:50 -227.980791 11.9409 BFGS: 157 16:12:50 -224.757193 12.5391 BFGS: 158 16:12:50 -227.768906 12.7321 BFGS: 159 16:12:50 -225.106670 12.2814 BFGS: 160 16:12:50 -228.122931 11.9697 BFGS: 161 16:12:50 -224.877702 12.5298 BFGS: 162 16:12:50 -227.889865 12.7457 BFGS: 163 16:12:50 -225.226647 12.2892 BFGS: 164 16:12:50 -228.246485 11.9822 BFGS: 165 16:12:50 -224.980729 12.5308 BFGS: 166 16:12:50 -227.995064 12.7062 BFGS: 167 16:12:50 -225.333706 12.2976 BFGS: 168 16:12:50 -228.353806 12.0153 BFGS: 169 16:12:50 -225.068956 12.5246 BFGS: 170 16:12:50 -228.087773 12.7050 BFGS: 171 16:12:50 -225.425488 12.3088 BFGS: 172 16:12:50 -228.445819 12.0422 BFGS: 173 16:12:50 -225.145086 12.5226 BFGS: 174 16:12:50 -228.165918 12.6741 BFGS: 175 16:12:50 -225.503054 12.3256 BFGS: 176 16:12:50 -228.521380 12.0925 BFGS: 177 16:12:50 -225.212230 12.5176 BFGS: 178 16:12:50 -228.232006 12.6479 BFGS: 179 16:12:50 -225.565979 12.3565 BFGS: 180 16:12:51 -228.583301 12.1681 BFGS: 181 16:12:51 -225.259312 12.4999 BFGS: 182 16:12:51 -228.280480 12.5902 BFGS: 183 16:12:51 -225.613971 12.3747 BFGS: 184 16:12:51 -228.633842 12.2279 BFGS: 185 16:12:51 -225.296399 12.4812 BFGS: 186 16:12:51 -228.319572 12.5394 BFGS: 187 16:12:51 -225.654532 12.3990 Minimization stalled after 188 steps. Maximum force component: 10.40712581419572 eV/Angstrom Maximum stress component: 0.029542676688400098 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 2.76566981e-07] [8.41428300e-10 1.00000000e+00 9.99999723e-01] [4.99999999e-01 5.00000000e-01 2.76566981e-07] [5.00000001e-01 5.00000000e-01 9.99999723e-01] [9.31184257e-04 5.38010011e-04 1.46425757e-04] [9.99068816e-01 5.38010011e-04 9.99853574e-01] [5.00931184e-01 5.00538010e-01 1.46425757e-04] [4.99068816e-01 5.00538010e-01 9.99853574e-01] [9.99068816e-01 9.99461990e-01 9.99853574e-01] [9.31184257e-04 9.99461990e-01 1.46425757e-04] [4.99068816e-01 4.99461990e-01 9.99853574e-01] [5.00931184e-01 4.99461990e-01 1.46425757e-04]] cellpar = Cell([[9.832019401753492, -3.635271449074519e-16, -0.9183043315211965], [-1.0944934776776243e-18, 6.436085710174316, -1.1225428042290384e-16], [-2.8946462860164144, 1.5664306418549153e-16, 4.548884955184261]]) forces = [[-5.93943634e+00 9.24815923e-17 -1.04071258e+01] [ 5.93943634e+00 -9.24815923e-17 1.04071258e+01] [-5.93943634e+00 9.24815923e-17 -1.04071258e+01] [ 5.93943634e+00 -9.24815923e-17 1.04071258e+01] [-1.87590895e+00 5.97736102e-17 -6.51391977e-01] [ 1.87590895e+00 -5.97736102e-17 6.51391977e-01] [-1.87590895e+00 5.97736102e-17 -6.51391977e-01] [ 1.87590895e+00 -5.97736102e-17 6.51391977e-01] [-9.63115217e+00 -5.18398954e+00 9.83459815e-01] [ 9.63115217e+00 -5.18398954e+00 -9.83459815e-01] [-9.63115217e+00 -5.18398954e+00 9.83459815e-01] [ 9.63115217e+00 -5.18398954e+00 -9.83459815e-01] [ 9.63115217e+00 5.18398954e+00 -9.83459815e-01] [-9.63115217e+00 5.18398954e+00 9.83459815e-01] [ 9.63115217e+00 5.18398954e+00 -9.83459815e-01] [-9.63115217e+00 5.18398954e+00 9.83459815e-01]] stress = [-9.44131186e-03 5.30404834e-04 -2.95426767e-02 1.85902162e-18 2.03745026e-02 -1.02891094e-18] energy per atom = -14.103408267411575 ===============================================