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: Sim_LAMMPS_MEAM_ZhangTrinkle_2016_TiO__SM_513612626462_000 ==== 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 15:20:41 48.041345 23.091027 BFGS: 1 15:20:41 29.859105 22.480860 BFGS: 2 15:20:41 12.094498 21.918125 BFGS: 3 15:20:41 -5.118985 21.444148 BFGS: 4 15:20:41 -21.798366 21.136406 BFGS: 5 15:20:41 -36.245467 20.972916 BFGS: 6 15:20:41 -47.748564 16.367706 BFGS: 7 15:20:41 -53.846268 12.001213 BFGS: 8 15:20:41 -58.064968 8.990236 BFGS: 9 15:20:42 -61.302764 6.934719 BFGS: 10 15:20:42 -63.894491 5.296717 BFGS: 11 15:20:42 -65.971145 4.065533 BFGS: 12 15:20:42 -67.647915 3.183877 BFGS: 13 15:20:42 -69.008679 2.549274 BFGS: 14 15:20:42 -70.133250 2.165783 BFGS: 15 15:20:42 -71.012749 1.797185 BFGS: 16 15:20:42 -71.636244 1.418950 BFGS: 17 15:20:42 -72.028525 1.059163 BFGS: 18 15:20:42 -72.257215 1.080619 BFGS: 19 15:20:42 -72.406855 1.130953 BFGS: 20 15:20:42 -72.526887 1.161962 BFGS: 21 15:20:42 -72.644991 1.182993 BFGS: 22 15:20:42 -72.767199 1.177634 BFGS: 23 15:20:42 -72.890839 1.140629 BFGS: 24 15:20:42 -73.012581 1.071044 BFGS: 25 15:20:42 -73.127487 0.975428 BFGS: 26 15:20:42 -73.228655 0.861237 BFGS: 27 15:20:42 -73.312529 0.734572 BFGS: 28 15:20:42 -73.379147 0.626555 BFGS: 29 15:20:42 -73.432493 0.522762 BFGS: 30 15:20:42 -73.479089 0.492713 BFGS: 31 15:20:42 -73.523147 0.592084 BFGS: 32 15:20:42 -73.567792 0.647548 BFGS: 33 15:20:42 -73.613980 0.657078 BFGS: 34 15:20:42 -73.661297 0.623222 BFGS: 35 15:20:42 -73.708818 0.563820 BFGS: 36 15:20:42 -73.754615 0.558820 BFGS: 37 15:20:42 -73.791011 0.492727 BFGS: 38 15:20:42 -73.805133 0.432846 BFGS: 39 15:20:42 -73.821659 0.357937 BFGS: 40 15:20:42 -73.838495 0.308687 BFGS: 41 15:20:42 -73.859879 0.276572 BFGS: 42 15:20:42 -73.879880 0.279768 BFGS: 43 15:20:42 -73.898301 0.283451 BFGS: 44 15:20:42 -73.915622 0.287014 BFGS: 45 15:20:42 -73.931857 0.292943 BFGS: 46 15:20:42 -73.947132 0.295277 BFGS: 47 15:20:42 -73.961783 0.293815 BFGS: 48 15:20:42 -73.975913 0.289315 BFGS: 49 15:20:42 -73.989670 0.283435 BFGS: 50 15:20:42 -74.003177 0.308274 BFGS: 51 15:20:42 -74.016514 0.349318 BFGS: 52 15:20:42 -74.029771 0.394388 BFGS: 53 15:20:42 -74.043015 0.442131 BFGS: 54 15:20:42 -74.056194 0.488904 BFGS: 55 15:20:42 -74.069533 0.534528 BFGS: 56 15:20:42 -74.083329 0.577432 BFGS: 57 15:20:42 -74.097681 0.616996 BFGS: 58 15:20:42 -74.112673 0.653144 BFGS: 59 15:20:42 -74.128458 0.686439 BFGS: 60 15:20:42 -74.145135 0.716842 BFGS: 61 15:20:42 -74.162915 0.744412 BFGS: 62 15:20:42 -74.181671 0.771093 BFGS: 63 15:20:42 -74.200957 0.796113 BFGS: 64 15:20:42 -74.220442 0.819605 BFGS: 65 15:20:42 -74.240212 0.841036 BFGS: 66 15:20:42 -74.260238 0.860323 BFGS: 67 15:20:42 -74.280475 0.877537 BFGS: 68 15:20:42 -74.300966 0.889882 BFGS: 69 15:20:42 -74.321710 0.890697 BFGS: 70 15:20:42 -74.342341 0.888010 BFGS: 71 15:20:42 -74.362870 0.881713 BFGS: 72 15:20:42 -74.383355 0.871529 BFGS: 73 15:20:42 -74.403818 0.857895 BFGS: 74 15:20:42 -74.424215 0.840677 BFGS: 75 15:20:42 -74.444386 0.819679 BFGS: 76 15:20:42 -74.464260 0.794339 BFGS: 77 15:20:42 -74.483769 0.764100 BFGS: 78 15:20:42 -74.503095 0.728290 BFGS: 79 15:20:42 -74.523123 0.707571 BFGS: 80 15:20:42 -74.545280 0.718067 BFGS: 81 15:20:42 -74.570669 0.730792 BFGS: 82 15:20:42 -74.602246 0.746720 BFGS: 83 15:20:42 -74.648078 0.753005 BFGS: 84 15:20:42 -74.726806 0.737380 BFGS: 85 15:20:42 -74.778303 0.710389 BFGS: 86 15:20:42 -74.823773 0.674767 BFGS: 87 15:20:42 -74.866541 0.630471 BFGS: 88 15:20:42 -74.908179 0.575370 BFGS: 89 15:20:42 -74.949628 0.506405 BFGS: 90 15:20:42 -74.991432 0.420240 BFGS: 91 15:20:42 -75.033701 0.312773 BFGS: 92 15:20:42 -75.072447 0.265723 BFGS: 93 15:20:43 -75.093527 0.214090 BFGS: 94 15:20:43 -75.114805 0.139652 BFGS: 95 15:20:43 -75.123753 0.110282 BFGS: 96 15:20:43 -75.126359 0.120976 BFGS: 97 15:20:43 -75.130082 0.126553 BFGS: 98 15:20:43 -75.133134 0.123182 BFGS: 99 15:20:43 -75.136202 0.116890 BFGS: 100 15:20:43 -75.138632 0.117786 BFGS: 101 15:20:43 -75.140909 0.114799 BFGS: 102 15:20:43 -75.143531 0.109513 BFGS: 103 15:20:43 -75.149173 0.096716 BFGS: 104 15:20:43 -75.157409 0.084409 BFGS: 105 15:20:43 -75.162216 0.094025 BFGS: 106 15:20:43 -75.166032 0.065722 BFGS: 107 15:20:43 -75.168881 0.058641 BFGS: 108 15:20:43 -75.169790 0.060460 BFGS: 109 15:20:43 -75.170313 0.067424 BFGS: 110 15:20:43 -75.170685 0.070614 BFGS: 111 15:20:43 -75.171521 0.074000 BFGS: 112 15:20:43 -75.173433 0.077527 BFGS: 113 15:20:43 -75.176155 0.099121 BFGS: 114 15:20:43 -75.179063 0.104916 BFGS: 115 15:20:43 -75.182006 0.100551 BFGS: 116 15:20:43 -75.184796 0.090645 BFGS: 117 15:20:43 -75.187333 0.096059 BFGS: 118 15:20:43 -75.189701 0.110938 BFGS: 119 15:20:43 -75.192750 0.121430 BFGS: 120 15:20:43 -75.195647 0.138202 BFGS: 121 15:20:43 -75.199743 0.155315 BFGS: 122 15:20:43 -75.205320 0.176723 BFGS: 123 15:20:43 -75.212730 0.200946 BFGS: 124 15:20:43 -75.222373 0.227472 BFGS: 125 15:20:43 -75.234085 0.245394 BFGS: 126 15:20:43 -75.243827 0.259001 BFGS: 127 15:20:43 -75.254391 0.254071 BFGS: 128 15:20:43 -75.264325 0.255542 BFGS: 129 15:20:43 -75.274377 0.258650 BFGS: 130 15:20:43 -75.284609 0.262865 BFGS: 131 15:20:43 -75.295252 0.268084 BFGS: 132 15:20:43 -75.306652 0.274221 BFGS: 133 15:20:43 -75.319194 0.281281 BFGS: 134 15:20:43 -75.333344 0.289585 BFGS: 135 15:20:43 -75.349658 0.299483 BFGS: 136 15:20:43 -75.368785 0.311287 BFGS: 137 15:20:43 -75.391456 0.325389 BFGS: 138 15:20:43 -75.418462 0.342115 BFGS: 139 15:20:43 -75.449753 0.350602 BFGS: 140 15:20:43 -75.483472 0.354245 BFGS: 141 15:20:43 -75.521176 0.359489 BFGS: 142 15:20:43 -75.562144 0.364865 BFGS: 143 15:20:43 -75.606527 0.369753 BFGS: 144 15:20:43 -75.654779 0.375451 BFGS: 145 15:20:43 -75.703503 0.388894 BFGS: 146 15:20:43 -75.751835 0.400233 BFGS: 147 15:20:43 -75.799936 0.408030 BFGS: 148 15:20:43 -75.845989 0.409791 BFGS: 149 15:20:43 -75.886009 0.406913 BFGS: 150 15:20:43 -75.931186 0.402930 BFGS: 151 15:20:43 -75.967215 0.395404 BFGS: 152 15:20:43 -76.011697 0.386953 BFGS: 153 15:20:43 -76.048474 0.386703 BFGS: 154 15:20:43 -76.091334 0.382001 BFGS: 155 15:20:43 -76.128084 0.378846 BFGS: 156 15:20:43 -76.166813 0.371336 BFGS: 157 15:20:43 -76.198871 0.366153 BFGS: 158 15:20:43 -76.230429 0.358570 BFGS: 159 15:20:43 -76.257322 0.353046 BFGS: 160 15:20:43 -76.283157 0.346380 BFGS: 161 15:20:43 -76.305818 0.341195 BFGS: 162 15:20:43 -76.327403 0.335401 BFGS: 163 15:20:43 -76.346837 0.330692 BFGS: 164 15:20:43 -76.365401 0.325734 BFGS: 165 15:20:43 -76.382570 0.321541 BFGS: 166 15:20:43 -76.399240 0.316369 BFGS: 167 15:20:43 -76.414985 0.310360 BFGS: 168 15:20:43 -76.430402 0.302922 BFGS: 169 15:20:43 -76.445279 0.294673 BFGS: 170 15:20:43 -76.460085 0.284772 BFGS: 171 15:20:43 -76.474828 0.272862 BFGS: 172 15:20:43 -76.489304 0.258892 BFGS: 173 15:20:43 -76.501568 0.244188 BFGS: 174 15:20:43 -76.510928 0.233384 BFGS: 175 15:20:43 -76.517802 0.218609 BFGS: 176 15:20:43 -76.523886 0.206962 BFGS: 177 15:20:43 -76.531901 0.203734 BFGS: 178 15:20:43 -76.543169 0.189939 BFGS: 179 15:20:43 -76.548201 0.191552 BFGS: 180 15:20:43 -76.553895 0.181323 BFGS: 181 15:20:43 -76.558468 0.173246 BFGS: 182 15:20:43 -76.566657 0.157430 BFGS: 183 15:20:43 -76.577149 0.142334 BFGS: 184 15:20:43 -76.587141 0.160563 BFGS: 185 15:20:43 -76.596037 0.160018 BFGS: 186 15:20:43 -76.604039 0.143730 BFGS: 187 15:20:43 -76.610994 0.158179 BFGS: 188 15:20:43 -76.617206 0.158319 BFGS: 189 15:20:43 -76.626283 0.143230 BFGS: 190 15:20:43 -76.635469 0.130437 BFGS: 191 15:20:43 -76.643094 0.104036 BFGS: 192 15:20:43 -76.651032 0.090566 BFGS: 193 15:20:44 -76.660596 0.066161 BFGS: 194 15:20:44 -76.665674 0.059023 BFGS: 195 15:20:44 -76.668514 0.079685 BFGS: 196 15:20:44 -76.670047 0.074284 BFGS: 197 15:20:44 -76.671232 0.061503 BFGS: 198 15:20:44 -76.671795 0.062557 BFGS: 199 15:20:44 -76.672324 0.059527 BFGS: 200 15:20:44 -76.672951 0.052521 BFGS: 201 15:20:44 -76.673937 0.038278 BFGS: 202 15:20:44 -76.674969 0.031736 BFGS: 203 15:20:44 -76.675710 0.027623 BFGS: 204 15:20:44 -76.676136 0.027044 BFGS: 205 15:20:44 -76.676473 0.030575 BFGS: 206 15:20:44 -76.677029 0.036908 BFGS: 207 15:20:44 -76.677834 0.036201 BFGS: 208 15:20:44 -76.678668 0.024795 BFGS: 209 15:20:44 -76.679208 0.009910 BFGS: 210 15:20:44 -76.679392 0.004438 BFGS: 211 15:20:44 -76.679419 0.003489 BFGS: 212 15:20:44 -76.679427 0.002923 BFGS: 213 15:20:44 -76.679430 0.002443 BFGS: 214 15:20:44 -76.679431 0.002519 BFGS: 215 15:20:44 -76.679433 0.002440 BFGS: 216 15:20:44 -76.679435 0.002306 BFGS: 217 15:20:44 -76.679439 0.002541 BFGS: 218 15:20:44 -76.679446 0.002469 BFGS: 219 15:20:44 -76.679454 0.001766 BFGS: 220 15:20:44 -76.679459 0.000821 BFGS: 221 15:20:44 -76.679461 0.000211 BFGS: 222 15:20:44 -76.679461 0.000046 BFGS: 223 15:20:44 -76.679461 0.000010 BFGS: 224 15:20:44 -76.679461 0.000003 BFGS: 225 15:20:44 -76.679461 0.000001 BFGS: 226 15:20:44 -76.679461 0.000000 BFGS: 227 15:20:44 -76.679461 0.000000 BFGS: 228 15:20:44 -76.679461 0.000000 Minimization converged after 228 steps. Maximum force component: 3.080547979431681e-09 eV/Angstrom Maximum stress component: 1.3011193416171823e-10 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 = [[7.50000000e-01 0.00000000e+00 7.50000000e-01] [2.50000000e-01 1.00000000e+00 2.50000000e-01] [2.50000000e-01 5.00000000e-01 7.50000000e-01] [7.50000000e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 4.14887310e-18 2.49999999e-01] [2.50000000e-01 1.00000000e+00 7.50000001e-01] [2.50000000e-01 5.00000000e-01 2.49999999e-01] [7.50000000e-01 5.00000000e-01 7.50000001e-01] [1.64779301e-12 7.50000000e-01 2.50000000e-01] [1.00000000e+00 7.50000000e-01 7.50000000e-01] [5.00000000e-01 2.50000000e-01 2.50000000e-01] [5.00000000e-01 2.50000000e-01 7.50000000e-01] [1.00000000e+00 2.50000000e-01 7.50000000e-01] [1.64779301e-12 2.50000000e-01 2.50000000e-01] [5.00000000e-01 7.50000000e-01 7.50000000e-01] [5.00000000e-01 7.50000000e-01 2.50000000e-01]] cellpar = Cell([[10.114376697541301, -6.1161698212511e-16, -0.9325203219364087], [-1.302322593146107e-16, 5.86430473435391, -4.91311431430989e-16], [-2.931864602053282, 4.8701714129613254e-17, 5.078803006516933]]) forces = [[ 4.00877413e-10 -2.15143812e-26 -1.38922758e-10] [-4.00877413e-10 2.15143992e-26 1.38922758e-10] [ 4.00877413e-10 -2.15143992e-26 -1.38922758e-10] [-4.00877413e-10 2.15143992e-26 1.38922758e-10] [-1.52360046e-09 1.35089414e-26 3.08054798e-09] [ 1.52360046e-09 -1.35089414e-26 -3.08054798e-09] [-1.52360046e-09 1.35089414e-26 3.08054798e-09] [ 1.52360046e-09 -1.35089414e-26 -3.08054798e-09] [ 8.33434877e-10 8.71243239e-12 6.97987730e-10] [-8.33434877e-10 8.71243239e-12 -6.97987730e-10] [ 8.33434877e-10 8.71243239e-12 6.97987730e-10] [-8.33434877e-10 8.71243239e-12 -6.97987730e-10] [-8.33434877e-10 -8.71243239e-12 -6.97987730e-10] [ 8.33434877e-10 -8.71243239e-12 6.97987730e-10] [-8.33434877e-10 -8.71243239e-12 -6.97987730e-10] [ 8.33434877e-10 -8.71243239e-12 6.97987730e-10]] stress = [ 1.53637965e-11 -1.30111934e-10 -5.57778223e-11 -2.57426476e-26 2.74934854e-11 -9.07243796e-27] energy per atom = -4.79246628973982 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mC16_12_2ij, while relaxed is A_cF4_225_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.