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 16:12:36 48.041345 23.0910 BFGS: 1 16:12:36 29.859105 22.4809 BFGS: 2 16:12:36 12.094498 21.9181 BFGS: 3 16:12:36 -5.118985 21.4441 BFGS: 4 16:12:36 -21.798366 21.1364 BFGS: 5 16:12:36 -36.245467 20.9729 BFGS: 6 16:12:36 -47.748564 16.3677 BFGS: 7 16:12:36 -53.846268 12.0012 BFGS: 8 16:12:36 -58.064968 8.9902 BFGS: 9 16:12:36 -61.302764 6.9347 BFGS: 10 16:12:36 -63.894491 5.2967 BFGS: 11 16:12:36 -65.971145 4.0655 BFGS: 12 16:12:37 -67.647915 3.1839 BFGS: 13 16:12:37 -69.008679 2.5493 BFGS: 14 16:12:37 -70.133250 2.1658 BFGS: 15 16:12:37 -71.012749 1.7972 BFGS: 16 16:12:37 -71.636244 1.4190 BFGS: 17 16:12:37 -72.028525 1.0592 BFGS: 18 16:12:37 -72.257215 1.0806 BFGS: 19 16:12:37 -72.406855 1.1310 BFGS: 20 16:12:37 -72.526887 1.1620 BFGS: 21 16:12:37 -72.644991 1.1830 BFGS: 22 16:12:37 -72.767199 1.1776 BFGS: 23 16:12:37 -72.890839 1.1406 BFGS: 24 16:12:37 -73.012581 1.0710 BFGS: 25 16:12:37 -73.127487 0.9754 BFGS: 26 16:12:37 -73.228655 0.8612 BFGS: 27 16:12:37 -73.312529 0.7346 BFGS: 28 16:12:37 -73.379147 0.6266 BFGS: 29 16:12:37 -73.432493 0.5228 BFGS: 30 16:12:37 -73.479089 0.4927 BFGS: 31 16:12:37 -73.523147 0.5921 BFGS: 32 16:12:37 -73.567792 0.6475 BFGS: 33 16:12:37 -73.613980 0.6571 BFGS: 34 16:12:37 -73.661297 0.6232 BFGS: 35 16:12:37 -73.708818 0.5638 BFGS: 36 16:12:37 -73.754615 0.5588 BFGS: 37 16:12:37 -73.791011 0.4927 BFGS: 38 16:12:37 -73.805133 0.4328 BFGS: 39 16:12:37 -73.821659 0.3579 BFGS: 40 16:12:37 -73.838495 0.3087 BFGS: 41 16:12:37 -73.859879 0.2766 BFGS: 42 16:12:37 -73.879880 0.2798 BFGS: 43 16:12:37 -73.898301 0.2835 BFGS: 44 16:12:37 -73.915622 0.2870 BFGS: 45 16:12:37 -73.931857 0.2929 BFGS: 46 16:12:37 -73.947132 0.2953 BFGS: 47 16:12:37 -73.961783 0.2938 BFGS: 48 16:12:37 -73.975913 0.2893 BFGS: 49 16:12:37 -73.989670 0.2834 BFGS: 50 16:12:37 -74.003177 0.3083 BFGS: 51 16:12:37 -74.016514 0.3493 BFGS: 52 16:12:37 -74.029771 0.3944 BFGS: 53 16:12:37 -74.043015 0.4421 BFGS: 54 16:12:37 -74.056194 0.4889 BFGS: 55 16:12:37 -74.069533 0.5345 BFGS: 56 16:12:37 -74.083329 0.5774 BFGS: 57 16:12:37 -74.097681 0.6170 BFGS: 58 16:12:37 -74.112673 0.6531 BFGS: 59 16:12:37 -74.128458 0.6864 BFGS: 60 16:12:37 -74.145135 0.7168 BFGS: 61 16:12:37 -74.162915 0.7444 BFGS: 62 16:12:37 -74.181671 0.7711 BFGS: 63 16:12:37 -74.200957 0.7961 BFGS: 64 16:12:37 -74.220442 0.8196 BFGS: 65 16:12:37 -74.240212 0.8410 BFGS: 66 16:12:37 -74.260238 0.8603 BFGS: 67 16:12:37 -74.280475 0.8775 BFGS: 68 16:12:37 -74.300966 0.8899 BFGS: 69 16:12:37 -74.321710 0.8907 BFGS: 70 16:12:37 -74.342341 0.8880 BFGS: 71 16:12:37 -74.362870 0.8817 BFGS: 72 16:12:37 -74.383355 0.8715 BFGS: 73 16:12:37 -74.403818 0.8579 BFGS: 74 16:12:37 -74.424215 0.8407 BFGS: 75 16:12:37 -74.444386 0.8197 BFGS: 76 16:12:37 -74.464260 0.7943 BFGS: 77 16:12:37 -74.483769 0.7641 BFGS: 78 16:12:38 -74.503095 0.7283 BFGS: 79 16:12:38 -74.523123 0.7076 BFGS: 80 16:12:38 -74.545280 0.7181 BFGS: 81 16:12:38 -74.570669 0.7308 BFGS: 82 16:12:38 -74.602246 0.7467 BFGS: 83 16:12:38 -74.648078 0.7530 BFGS: 84 16:12:38 -74.726806 0.7374 BFGS: 85 16:12:38 -74.778303 0.7104 BFGS: 86 16:12:38 -74.823773 0.6748 BFGS: 87 16:12:38 -74.866541 0.6305 BFGS: 88 16:12:38 -74.908179 0.5754 BFGS: 89 16:12:38 -74.949628 0.5064 BFGS: 90 16:12:38 -74.991432 0.4202 BFGS: 91 16:12:38 -75.033701 0.3128 BFGS: 92 16:12:38 -75.072447 0.2657 BFGS: 93 16:12:38 -75.093527 0.2141 BFGS: 94 16:12:38 -75.114805 0.1397 BFGS: 95 16:12:38 -75.123753 0.1103 BFGS: 96 16:12:38 -75.126359 0.1210 BFGS: 97 16:12:38 -75.130082 0.1266 BFGS: 98 16:12:38 -75.133134 0.1232 BFGS: 99 16:12:38 -75.136202 0.1169 BFGS: 100 16:12:38 -75.138632 0.1178 BFGS: 101 16:12:38 -75.140909 0.1148 BFGS: 102 16:12:38 -75.143531 0.1095 BFGS: 103 16:12:38 -75.149173 0.0967 BFGS: 104 16:12:38 -75.157409 0.0844 BFGS: 105 16:12:38 -75.162216 0.0940 BFGS: 106 16:12:38 -75.166032 0.0657 BFGS: 107 16:12:38 -75.168881 0.0586 BFGS: 108 16:12:38 -75.169790 0.0605 BFGS: 109 16:12:38 -75.170313 0.0674 BFGS: 110 16:12:38 -75.170685 0.0706 BFGS: 111 16:12:38 -75.171521 0.0740 BFGS: 112 16:12:38 -75.173433 0.0775 BFGS: 113 16:12:38 -75.176155 0.0991 BFGS: 114 16:12:38 -75.179063 0.1049 BFGS: 115 16:12:38 -75.182006 0.1006 BFGS: 116 16:12:38 -75.184796 0.0906 BFGS: 117 16:12:38 -75.187333 0.0961 BFGS: 118 16:12:38 -75.189701 0.1109 BFGS: 119 16:12:38 -75.192750 0.1214 BFGS: 120 16:12:38 -75.195647 0.1382 BFGS: 121 16:12:38 -75.199743 0.1553 BFGS: 122 16:12:38 -75.205320 0.1767 BFGS: 123 16:12:38 -75.212730 0.2009 BFGS: 124 16:12:38 -75.222373 0.2275 BFGS: 125 16:12:38 -75.234085 0.2454 BFGS: 126 16:12:38 -75.243827 0.2590 BFGS: 127 16:12:38 -75.254391 0.2541 BFGS: 128 16:12:38 -75.264325 0.2555 BFGS: 129 16:12:39 -75.274377 0.2586 BFGS: 130 16:12:39 -75.284609 0.2629 BFGS: 131 16:12:39 -75.295252 0.2681 BFGS: 132 16:12:39 -75.306652 0.2742 BFGS: 133 16:12:39 -75.319194 0.2813 BFGS: 134 16:12:39 -75.333344 0.2896 BFGS: 135 16:12:39 -75.349658 0.2995 BFGS: 136 16:12:39 -75.368785 0.3113 BFGS: 137 16:12:39 -75.391456 0.3254 BFGS: 138 16:12:39 -75.418462 0.3421 BFGS: 139 16:12:39 -75.449753 0.3506 BFGS: 140 16:12:39 -75.483472 0.3542 BFGS: 141 16:12:39 -75.521176 0.3595 BFGS: 142 16:12:39 -75.562144 0.3649 BFGS: 143 16:12:39 -75.606527 0.3698 BFGS: 144 16:12:39 -75.654779 0.3755 BFGS: 145 16:12:39 -75.703503 0.3889 BFGS: 146 16:12:39 -75.751835 0.4002 BFGS: 147 16:12:39 -75.799936 0.4080 BFGS: 148 16:12:39 -75.845989 0.4098 BFGS: 149 16:12:39 -75.886009 0.4069 BFGS: 150 16:12:39 -75.931186 0.4029 BFGS: 151 16:12:39 -75.967215 0.3954 BFGS: 152 16:12:39 -76.011697 0.3870 BFGS: 153 16:12:39 -76.048474 0.3867 BFGS: 154 16:12:39 -76.091334 0.3820 BFGS: 155 16:12:39 -76.128084 0.3788 BFGS: 156 16:12:39 -76.166813 0.3713 BFGS: 157 16:12:39 -76.198871 0.3662 BFGS: 158 16:12:39 -76.230429 0.3586 BFGS: 159 16:12:39 -76.257322 0.3530 BFGS: 160 16:12:39 -76.283157 0.3464 BFGS: 161 16:12:39 -76.305818 0.3412 BFGS: 162 16:12:39 -76.327403 0.3354 BFGS: 163 16:12:39 -76.346837 0.3307 BFGS: 164 16:12:39 -76.365401 0.3257 BFGS: 165 16:12:39 -76.382570 0.3215 BFGS: 166 16:12:39 -76.399240 0.3164 BFGS: 167 16:12:39 -76.414985 0.3104 BFGS: 168 16:12:39 -76.430402 0.3029 BFGS: 169 16:12:39 -76.445279 0.2947 BFGS: 170 16:12:39 -76.460085 0.2848 BFGS: 171 16:12:39 -76.474828 0.2729 BFGS: 172 16:12:39 -76.489304 0.2589 BFGS: 173 16:12:39 -76.501568 0.2442 BFGS: 174 16:12:39 -76.510928 0.2334 BFGS: 175 16:12:39 -76.517802 0.2186 BFGS: 176 16:12:39 -76.523886 0.2070 BFGS: 177 16:12:39 -76.531901 0.2037 BFGS: 178 16:12:39 -76.543169 0.1899 BFGS: 179 16:12:39 -76.548201 0.1916 BFGS: 180 16:12:39 -76.553895 0.1813 BFGS: 181 16:12:39 -76.558468 0.1732 BFGS: 182 16:12:39 -76.566657 0.1574 BFGS: 183 16:12:39 -76.577149 0.1423 BFGS: 184 16:12:39 -76.587141 0.1606 BFGS: 185 16:12:39 -76.596037 0.1600 BFGS: 186 16:12:39 -76.604039 0.1437 BFGS: 187 16:12:40 -76.610994 0.1582 BFGS: 188 16:12:40 -76.617206 0.1583 BFGS: 189 16:12:40 -76.626283 0.1432 BFGS: 190 16:12:40 -76.635469 0.1304 BFGS: 191 16:12:40 -76.643094 0.1040 BFGS: 192 16:12:40 -76.651032 0.0906 BFGS: 193 16:12:40 -76.660596 0.0662 BFGS: 194 16:12:40 -76.665674 0.0590 BFGS: 195 16:12:40 -76.668514 0.0797 BFGS: 196 16:12:40 -76.670047 0.0743 BFGS: 197 16:12:40 -76.671232 0.0615 BFGS: 198 16:12:40 -76.671795 0.0626 BFGS: 199 16:12:40 -76.672324 0.0595 BFGS: 200 16:12:40 -76.672951 0.0525 BFGS: 201 16:12:40 -76.673937 0.0383 BFGS: 202 16:12:40 -76.674969 0.0317 BFGS: 203 16:12:40 -76.675710 0.0276 BFGS: 204 16:12:40 -76.676136 0.0270 BFGS: 205 16:12:40 -76.676473 0.0306 BFGS: 206 16:12:40 -76.677029 0.0369 BFGS: 207 16:12:40 -76.677834 0.0362 BFGS: 208 16:12:40 -76.678668 0.0248 BFGS: 209 16:12:40 -76.679208 0.0099 BFGS: 210 16:12:40 -76.679392 0.0044 BFGS: 211 16:12:40 -76.679419 0.0035 BFGS: 212 16:12:40 -76.679427 0.0029 BFGS: 213 16:12:40 -76.679430 0.0024 BFGS: 214 16:12:40 -76.679431 0.0025 BFGS: 215 16:12:40 -76.679433 0.0024 BFGS: 216 16:12:40 -76.679435 0.0023 BFGS: 217 16:12:40 -76.679439 0.0025 BFGS: 218 16:12:40 -76.679446 0.0025 BFGS: 219 16:12:40 -76.679454 0.0018 BFGS: 220 16:12:40 -76.679459 0.0008 BFGS: 221 16:12:40 -76.679461 0.0002 BFGS: 222 16:12:40 -76.679461 0.0000 BFGS: 223 16:12:40 -76.679461 0.0000 BFGS: 224 16:12:40 -76.679461 0.0000 BFGS: 225 16:12:40 -76.679461 0.0000 BFGS: 226 16:12:40 -76.679461 0.0000 BFGS: 227 16:12:40 -76.679461 0.0000 BFGS: 228 16:12:40 -76.679461 0.0000 Minimization converged after 228 steps. Maximum force component: 3.0804196072481994e-09 eV/Angstrom Maximum stress component: 1.3011672557872632e-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] [1.65423231e-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] [1.65401026e-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([[10.114376697495015, -6.1497952863016e-16, -0.9325203224397111], [-1.3275423839630318e-16, 5.86430473435384, -4.790110794646844e-16], [-2.9318646018006564, 5.78397611407535e-17, 5.078803006662883]]) forces = [[ 4.00803204e-10 -2.18192462e-26 -1.38796731e-10] [-4.00803204e-10 2.18192462e-26 1.38796731e-10] [ 4.00803204e-10 -2.18192642e-26 -1.38796731e-10] [-4.00803204e-10 2.18192642e-26 1.38796731e-10] [-1.52347233e-09 1.90019394e-26 3.08041961e-09] [ 1.52347233e-09 -1.90019394e-26 -3.08041961e-09] [-1.52347233e-09 1.90019394e-26 3.08041961e-09] [ 1.52347233e-09 -1.90019394e-26 -3.08041961e-09] [ 8.33328455e-10 8.73468870e-12 6.97885591e-10] [-8.33328455e-10 8.73468870e-12 -6.97885591e-10] [ 8.33328455e-10 8.73468870e-12 6.97885591e-10] [-8.33328455e-10 8.73468870e-12 -6.97885591e-10] [-8.33328455e-10 -8.73468870e-12 -6.97885591e-10] [ 8.33328455e-10 -8.73468870e-12 6.97885591e-10] [-8.33328455e-10 -8.73468870e-12 -6.97885591e-10] [ 8.33328455e-10 -8.73468870e-12 6.97885591e-10]] stress = [ 1.53745335e-11 -1.30116726e-10 -5.57653826e-11 -2.08439763e-26 2.74881990e-11 -1.14537531e-26] energy per atom = -4.792466289739819 =============================================== 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.