element(s): ['Ti'] AFLOW prototype label: A_hP3_191_ad Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.7179', '0.60942368'] model name: Sim_LAMMPS_Buckingham_MatsuiAkaogi_1991_TiO__SM_690504433912_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ti', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0.33333333 0.66666667 0.5 ]] spacegroup = 191 cell = [[4.7179, 0, 0], [-2.35895, 4.0858212525146, 0], [0, 0, 2.8752]] ========================================= Step Time Energy fmax BFGS: 0 15:21:40 -113.781521 32.983917 BFGS: 1 15:21:40 -111.913111 30.735730 BFGS: 2 15:21:40 -110.106804 27.150971 BFGS: 3 15:21:40 -108.363973 25.318535 BFGS: 4 15:21:40 -106.675846 23.626318 BFGS: 5 15:21:40 -105.040135 22.061909 BFGS: 6 15:21:40 -103.454247 20.614122 BFGS: 7 15:21:40 -101.916058 19.272882 BFGS: 8 15:21:40 -100.423558 18.029133 BFGS: 9 15:21:40 -98.974621 16.874644 BFGS: 10 15:21:40 -97.567328 15.801937 BFGS: 11 15:21:40 -96.200036 15.794825 BFGS: 12 15:21:40 -94.868296 13.874882 BFGS: 13 15:21:40 -93.576266 13.914523 BFGS: 14 15:21:40 -92.316765 12.202936 BFGS: 15 15:21:40 -91.093637 11.450975 BFGS: 16 15:21:40 -89.902811 10.748766 BFGS: 17 15:21:40 -88.743015 10.108312 BFGS: 18 15:21:40 -87.612976 8.925894 BFGS: 19 15:21:40 -86.513211 8.373751 BFGS: 20 15:21:40 -85.440993 7.856933 BFGS: 21 15:21:40 -84.395165 7.372885 BFGS: 22 15:21:40 -83.374799 6.918984 BFGS: 23 15:21:40 -82.379021 6.493621 BFGS: 24 15:21:40 -81.406925 6.094437 BFGS: 25 15:21:40 -80.457692 5.719707 BFGS: 26 15:21:40 -79.530500 5.367697 BFGS: 27 15:21:40 -78.624608 5.036766 BFGS: 28 15:21:40 -77.739291 4.725667 BFGS: 29 15:21:40 -76.873847 4.441684 BFGS: 30 15:21:40 -76.027596 4.164740 BFGS: 31 15:21:40 -75.199914 3.904076 BFGS: 32 15:21:40 -74.390198 3.658618 BFGS: 33 15:21:40 -73.597884 3.427365 BFGS: 34 15:21:40 -72.822405 3.209395 BFGS: 35 15:21:40 -72.063203 2.664790 BFGS: 36 15:21:40 -71.320846 2.481912 BFGS: 37 15:21:40 -70.593767 2.309421 BFGS: 38 15:21:40 -69.881482 2.146613 BFGS: 39 15:21:40 -69.183557 1.992990 BFGS: 40 15:21:40 -68.499560 1.847932 BFGS: 41 15:21:40 -67.829081 1.710922 BFGS: 42 15:21:40 -67.171716 1.581477 BFGS: 43 15:21:40 -66.527091 1.459143 BFGS: 44 15:21:40 -65.894842 1.343499 BFGS: 45 15:21:40 -65.274610 1.234153 BFGS: 46 15:21:40 -64.666067 1.135483 BFGS: 47 15:21:40 -64.068887 1.036846 BFGS: 48 15:21:40 -63.482710 0.943749 BFGS: 49 15:21:40 -62.907284 0.855682 BFGS: 50 15:21:40 -62.342351 0.686375 BFGS: 51 15:21:40 -61.787912 0.610493 BFGS: 52 15:21:40 -61.243415 0.618712 BFGS: 53 15:21:40 -60.708244 0.470728 BFGS: 54 15:21:40 -60.182855 0.410101 BFGS: 55 15:21:40 -59.666638 0.348715 BFGS: 56 15:21:40 -59.159373 0.290626 BFGS: 57 15:21:40 -58.660868 0.235643 BFGS: 58 15:21:40 -58.170923 0.183598 BFGS: 59 15:21:40 -57.689314 0.196228 BFGS: 60 15:21:41 -57.215627 0.087633 BFGS: 61 15:21:41 -56.869481 0.054598 BFGS: 62 15:21:41 -56.411054 0.069563 BFGS: 63 15:21:41 -55.959989 0.045587 BFGS: 64 15:21:41 -56.114442 0.032441 BFGS: 65 15:21:41 -56.348642 0.012032 BFGS: 66 15:21:41 -56.343656 0.012329 BFGS: 67 15:21:41 -56.324242 0.060376 BFGS: 68 15:21:41 -56.304433 0.013693 BFGS: 69 15:21:41 -56.305003 0.012076 BFGS: 70 15:21:41 -56.309258 0.003031 BFGS: 71 15:21:41 -56.310291 0.002943 BFGS: 72 15:21:41 -56.342331 0.000010 BFGS: 73 15:21:41 -56.342390 0.057294 BFGS: 74 15:21:41 -56.342331 0.000009 BFGS: 75 15:21:41 -56.342331 0.000008 BFGS: 76 15:21:41 -56.342299 0.057285 BFGS: 77 15:21:41 -56.342186 0.000472 BFGS: 78 15:21:41 -56.342195 0.000168 BFGS: 79 15:21:41 -56.342199 0.000020 BFGS: 80 15:21:41 -56.342198 0.000020 BFGS: 81 15:21:41 -56.342199 0.000021 BFGS: 82 15:21:41 -56.342207 0.000024 BFGS: 83 15:21:41 -56.342213 0.000025 BFGS: 84 15:21:41 -56.342251 0.000027 BFGS: 85 15:21:41 -56.342284 0.057271 BFGS: 86 15:21:41 -56.342251 0.000023 BFGS: 87 15:21:41 -56.342251 0.000020 BFGS: 88 15:21:41 -56.342251 0.000015 BFGS: 89 15:21:41 -56.342251 0.000015 BFGS: 90 15:21:41 -56.342251 0.000015 BFGS: 91 15:21:41 -56.342251 0.000015 BFGS: 92 15:21:41 -56.342219 0.057278 BFGS: 93 15:21:41 -56.342184 0.000120 BFGS: 94 15:21:41 -56.342153 0.057270 BFGS: 95 15:21:41 -56.342126 0.063435 BFGS: 96 15:21:41 -56.342184 0.000074 BFGS: 97 15:21:41 -56.342184 0.000022 BFGS: 98 15:21:41 -56.342152 0.057272 BFGS: 99 15:21:41 -56.342183 0.000075 BFGS: 100 15:21:41 -56.342183 0.000040 BFGS: 101 15:21:41 -56.342183 0.000022 BFGS: 102 15:21:41 -56.342183 0.000022 BFGS: 103 15:21:41 -56.342183 0.000022 BFGS: 104 15:21:42 -56.342183 0.000022 BFGS: 105 15:21:42 -56.342183 0.000022 BFGS: 106 15:21:42 -56.342183 0.000022 BFGS: 107 15:21:42 -56.342183 0.000022 BFGS: 108 15:21:42 -56.342183 0.000022 BFGS: 109 15:21:42 -56.342151 0.057272 BFGS: 110 15:21:42 -56.342181 0.000056 BFGS: 111 15:21:42 -56.342181 0.000041 BFGS: 112 15:21:42 -56.342182 0.000022 BFGS: 113 15:21:42 -56.342182 0.000022 BFGS: 114 15:21:42 -56.342182 0.000022 BFGS: 115 15:21:42 -56.342182 0.000022 BFGS: 116 15:21:42 -56.342182 0.000022 BFGS: 117 15:21:42 -56.342181 0.000022 BFGS: 118 15:21:42 -56.342182 0.000022 BFGS: 119 15:21:42 -56.342182 0.000022 BFGS: 120 15:21:42 -56.342181 0.000022 BFGS: 121 15:21:42 -56.342182 0.000022 BFGS: 122 15:21:42 -56.342182 0.000022 BFGS: 123 15:21:42 -56.342181 0.000022 BFGS: 124 15:21:42 -56.342182 0.000022 BFGS: 125 15:21:42 -56.342182 0.000022 BFGS: 126 15:21:42 -56.342181 0.000022 BFGS: 127 15:21:42 -56.342182 0.000022 BFGS: 128 15:21:42 -56.342182 0.000022 BFGS: 129 15:21:42 -56.342149 0.057271 BFGS: 130 15:21:42 -56.342180 0.000045 BFGS: 131 15:21:42 -56.342180 0.000030 BFGS: 132 15:21:42 -56.342180 0.000022 BFGS: 133 15:21:42 -56.342180 0.000022 BFGS: 134 15:21:42 -56.342147 0.057271 BFGS: 135 15:21:42 -56.342145 0.057331 BFGS: 136 15:21:42 -56.342149 0.000459 BFGS: 137 15:21:42 -56.342158 0.000224 BFGS: 138 15:21:42 -56.342167 0.000023 BFGS: 139 15:21:42 -56.342167 0.000023 BFGS: 140 15:21:42 -56.342135 0.057270 BFGS: 141 15:21:42 -56.342138 0.000415 BFGS: 142 15:21:42 -56.342146 0.000181 BFGS: 143 15:21:42 -56.342152 0.000025 BFGS: 144 15:21:42 -56.342152 0.000025 BFGS: 145 15:21:42 -56.342152 0.000025 BFGS: 146 15:21:42 -56.342152 0.000025 BFGS: 147 15:21:42 -56.342152 0.000024 BFGS: 148 15:21:42 -56.342153 0.000025 BFGS: 149 15:21:42 -56.342153 0.000024 BFGS: 150 15:21:42 -56.342153 0.000024 BFGS: 151 15:21:42 -56.342155 0.000025 BFGS: 152 15:21:42 -56.342162 0.000028 BFGS: 153 15:21:42 -56.342174 0.000030 BFGS: 154 15:21:42 -56.342225 0.000032 BFGS: 155 15:21:42 -56.342299 0.000028 BFGS: 156 15:21:42 -56.342398 0.000015 BFGS: 157 15:21:42 -56.342438 0.000003 BFGS: 158 15:21:42 -56.342398 0.057294 BFGS: 159 15:21:42 -56.342424 0.000070 BFGS: 160 15:21:42 -56.342411 0.000951 BFGS: 161 15:21:42 -56.342423 0.000000 BFGS: 162 15:21:42 -56.342423 0.000000 BFGS: 163 15:21:42 -56.342423 0.000000 BFGS: 164 15:21:42 -56.342423 0.000000 BFGS: 165 15:21:43 -56.342423 0.000000 BFGS: 166 15:21:43 -56.342391 0.057294 BFGS: 167 15:21:43 -56.342415 0.000067 BFGS: 168 15:21:43 -56.342383 0.057288 BFGS: 169 15:21:43 -56.342416 0.001244 BFGS: 170 15:21:43 -56.342382 0.057343 BFGS: 171 15:21:43 -56.342414 0.000052 BFGS: 172 15:21:43 -56.342414 0.000001 BFGS: 173 15:21:43 -56.342382 0.057293 BFGS: 174 15:21:43 -56.342403 0.001425 BFGS: 175 15:21:43 -56.342414 0.000001 BFGS: 176 15:21:43 -56.342414 0.000001 BFGS: 177 15:21:43 -56.342382 0.057293 BFGS: 178 15:21:43 -56.342382 0.057293 BFGS: 179 15:21:43 -56.342414 0.000002 BFGS: 180 15:21:43 -56.342414 0.000002 BFGS: 181 15:21:43 -56.342414 0.000001 BFGS: 182 15:21:43 -56.342414 0.000001 BFGS: 183 15:21:43 -56.342414 0.000001 BFGS: 184 15:21:43 -56.342414 0.000001 BFGS: 185 15:21:43 -56.342414 0.000001 BFGS: 186 15:21:43 -56.342414 0.000001 BFGS: 187 15:21:43 -56.342414 0.000001 BFGS: 188 15:21:43 -56.342414 0.000001 BFGS: 189 15:21:43 -56.342414 0.000001 BFGS: 190 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0.000001 BFGS: 216 15:21:43 -56.342414 0.000001 BFGS: 217 15:21:43 -56.342382 0.057293 BFGS: 218 15:21:43 -56.342414 0.000002 BFGS: 219 15:21:43 -56.342414 0.000001 BFGS: 220 15:21:43 -56.342414 0.000001 BFGS: 221 15:21:43 -56.342414 0.000001 BFGS: 222 15:21:43 -56.342414 0.000001 BFGS: 223 15:21:43 -56.342414 0.000001 BFGS: 224 15:21:43 -56.342414 0.000001 BFGS: 225 15:21:43 -56.342414 0.000001 BFGS: 226 15:21:43 -56.342414 0.000001 BFGS: 227 15:21:43 -56.342414 0.000001 BFGS: 228 15:21:43 -56.342414 0.000001 BFGS: 229 15:21:43 -56.342414 0.000001 BFGS: 230 15:21:43 -56.342414 0.000001 BFGS: 231 15:21:43 -56.342414 0.000001 BFGS: 232 15:21:43 -56.342414 0.000001 BFGS: 233 15:21:43 -56.342414 0.000001 BFGS: 234 15:21:43 -56.342414 0.000001 BFGS: 235 15:21:43 -56.342382 0.057293 BFGS: 236 15:21:43 -56.342414 0.000001 BFGS: 237 15:21:43 -56.342414 0.000001 BFGS: 238 15:21:44 -56.342414 0.000001 BFGS: 239 15:21:44 -56.342414 0.000001 BFGS: 240 15:21:44 -56.342414 0.000001 BFGS: 241 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15:22:40 -56.342414 0.000001 BFGS: 9982 15:22:40 -56.342414 0.000001 BFGS: 9983 15:22:40 -56.342414 0.000001 BFGS: 9984 15:22:40 -56.342414 0.000001 BFGS: 9985 15:22:40 -56.342414 0.000001 BFGS: 9986 15:22:40 -56.342414 0.000001 BFGS: 9987 15:22:40 -56.342414 0.000001 BFGS: 9988 15:22:40 -56.342414 0.000001 BFGS: 9989 15:22:40 -56.342414 0.000001 BFGS: 9990 15:22:40 -56.342414 0.000001 BFGS: 9991 15:22:40 -56.342414 0.000001 BFGS: 9992 15:22:40 -56.342414 0.000001 BFGS: 9993 15:22:40 -56.342414 0.000001 BFGS: 9994 15:22:40 -56.342414 0.000001 BFGS: 9995 15:22:40 -56.342414 0.000001 BFGS: 9996 15:22:40 -56.342414 0.000001 BFGS: 9997 15:22:40 -56.342414 0.000001 BFGS: 9998 15:22:40 -56.342414 0.000001 BFGS: 9999 15:22:40 -56.342414 0.000001 BFGS: 10000 15:22:40 -56.342414 0.000001 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.4666975480262706e-22 eV/Angstrom Maximum stress component: 1.0853449141389971e-08 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ti', 'Ti', 'Ti'] basis = [[0. 0. 0. ] [0.33333333 0.66666667 0.5 ] [0.66666667 0.33333333 0.5 ]] cellpar = Cell([[9.597339723808009, -1.7832225435536685e-16, 3.094992922577044e-36], [-4.7986698619040045, 8.311540009567622, 1.4435645041737526e-34], [-1.6280678023625485e-33, 1.0728814452229234e-33, 5.700137631501662]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.27019734e-22 1.46669755e-22 2.53373499e-57] [ 1.27019734e-22 -1.46669755e-22 -2.53373499e-57]] stress = [ 1.08534491e-08 1.08534491e-08 1.08315192e-08 2.87945923e-36 -4.40062129e-36 -6.84476458e-25] energy per atom = -18.780804685741643 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0