element(s): ['O', 'Ti'] AFLOW prototype label: A5B3_mC32_12_5i_3i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['10.1217', '0.38359169', '1.4395902', '135', '0.038526907', '0.2643734', '0.82665039', '0.87914359', '0.56785249', '0.61169687', '0.61008107', '0.92442243', '0.25161229', '0.56166863', '0.43908321', '0.24570297', '0.92189657', '0.059019754', '0.30035526', '0.4359548'] Parameter values for parameter set 1: ['9.9021', '0.39211884', '0.97456095', '88.3345', '0.32222634', '0.060025239', '0.76336538', '0.24441305', '0.41094947', '0.34438608', '0.04711145', '0.15702864', '0.13497448', '0.44172838', '0.87400951', '0.043482899', '0.22236297', '0.26547103', '0.94622108', '0.36770786'] Parameter values for parameter set 2: ['10.2754', '0.38200946', '0.93255737', '89.2028', '0.23420874', '0.75166158', '0.044270641', '0.15390744', '0.11933653', '0.43332924', '0.31653263', '0.063396171', '0.40416166', '0.34867564', '0.77667883', '0.73651085', '0.13607711', '0.95252503', '0.062119092', '0.63318453'] model name: Sim_LAMMPS_Buckingham_MatsuiAkaogi_1991_TiO__SM_690504433912_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0.03852691 0. 0.2643734 ] [0.82665039 0. 0.87914359] [0.56785249 0. 0.61169687] [0.61008107 0. 0.92442243] [0.25161229 0. 0.56166863] [0.43908321 0. 0.24570297] [0.92189657 0. 0.05901975] [0.30035526 0. 0.4359548 ]] spacegroup = 12 cell = [[10.1217, 0, 0], [0, 3.8826, 0], [-10.303323619347, 0, 10.303323619347]] ========================================= Step Time Energy fmax BFGS: 0 00:05:27 -446.311809 3.9966 BFGS: 1 00:05:27 -448.394133 2.0627 BFGS: 2 00:05:27 -449.684088 1.7540 BFGS: 3 00:05:27 -450.152261 1.7256 BFGS: 4 00:05:27 -450.487990 1.6787 BFGS: 5 00:05:27 -450.800454 1.6272 BFGS: 6 00:05:27 -451.087032 1.5748 BFGS: 7 00:05:27 -451.348352 1.5231 BFGS: 8 00:05:27 -451.588385 1.4722 BFGS: 9 00:05:27 -451.811633 1.4222 BFGS: 10 00:05:27 -452.021477 1.3730 BFGS: 11 00:05:27 -452.220687 1.3242 BFGS: 12 00:05:27 -452.409725 1.2759 BFGS: 13 00:05:27 -452.590118 1.2277 BFGS: 14 00:05:27 -452.763192 1.1796 BFGS: 15 00:05:27 -452.929994 1.1315 BFGS: 16 00:05:27 -453.091285 1.0831 BFGS: 17 00:05:27 -453.246264 1.0343 BFGS: 18 00:05:27 -453.396010 0.9851 BFGS: 19 00:05:27 -453.540685 0.9128 BFGS: 20 00:05:27 -453.682292 0.8851 BFGS: 21 00:05:27 -453.815902 0.8341 BFGS: 22 00:05:27 -453.945470 0.7595 BFGS: 23 00:05:27 -454.072549 0.7299 BFGS: 24 00:05:27 -454.190733 0.6765 BFGS: 25 00:05:27 -454.304382 0.6222 BFGS: 26 00:05:27 -454.412294 0.5670 BFGS: 27 00:05:27 -454.515226 0.5108 BFGS: 28 00:05:27 -454.612870 0.4536 BFGS: 29 00:05:27 -454.704670 0.3955 BFGS: 30 00:05:27 -454.791339 0.3364 BFGS: 31 00:05:27 -454.873114 0.2765 BFGS: 32 00:05:27 -454.949021 0.2291 BFGS: 33 00:05:27 -455.018819 0.2442 BFGS: 34 00:05:27 -455.083354 0.2469 BFGS: 35 00:05:27 -455.142328 0.2290 BFGS: 36 00:05:27 -455.185133 0.1764 BFGS: 37 00:05:27 -455.197500 0.1588 BFGS: 38 00:05:27 -455.186275 0.1158 BFGS: 39 00:05:27 -455.169051 0.0929 BFGS: 40 00:05:27 -455.162299 0.0877 BFGS: 41 00:05:27 -455.164104 0.0893 BFGS: 42 00:05:27 -455.175434 0.0970 BFGS: 43 00:05:27 -455.188807 0.1050 BFGS: 44 00:05:27 -455.198649 0.1088 BFGS: 45 00:05:27 -455.206118 0.1078 BFGS: 46 00:05:27 -455.210456 0.0979 BFGS: 47 00:05:27 -455.207106 0.0758 BFGS: 48 00:05:28 -455.195665 0.0635 BFGS: 49 00:05:28 -455.184490 0.0660 BFGS: 50 00:05:28 -455.178238 0.0577 BFGS: 51 00:05:28 -455.176595 0.0415 BFGS: 52 00:05:28 -455.181158 0.0435 BFGS: 53 00:05:28 -455.188105 0.0389 BFGS: 54 00:05:28 -455.191676 0.0250 BFGS: 55 00:05:28 -455.192189 0.0179 BFGS: 56 00:05:28 -455.190961 0.0147 BFGS: 57 00:05:28 -455.189447 0.0115 BFGS: 58 00:05:28 -455.188648 0.0080 BFGS: 59 00:05:28 -455.188531 0.0045 BFGS: 60 00:05:28 -455.188870 0.0272 BFGS: 61 00:05:28 -455.187767 0.0234 BFGS: 62 00:05:28 -455.188271 0.0045 BFGS: 63 00:05:28 -455.188349 0.0045 BFGS: 64 00:05:28 -455.188461 0.0044 BFGS: 65 00:05:28 -455.188752 0.0040 BFGS: 66 00:05:28 -455.189091 0.0034 BFGS: 67 00:05:28 -455.189482 0.0035 BFGS: 68 00:05:28 -455.189880 0.0032 BFGS: 69 00:05:28 -455.190281 0.0033 BFGS: 70 00:05:28 -455.190520 0.0033 BFGS: 71 00:05:28 -455.190582 0.0033 BFGS: 72 00:05:28 -455.190561 0.0031 BFGS: 73 00:05:28 -455.190450 0.0028 BFGS: 74 00:05:28 -455.190287 0.0023 BFGS: 75 00:05:28 -455.190089 0.0022 BFGS: 76 00:05:28 -455.189889 0.0023 BFGS: 77 00:05:28 -455.189674 0.0016 BFGS: 78 00:05:28 -455.189499 0.0011 BFGS: 79 00:05:28 -455.189423 0.0006 BFGS: 80 00:05:28 -455.189411 0.0003 BFGS: 81 00:05:28 -455.189407 0.0003 BFGS: 82 00:05:28 -455.189412 0.0001 BFGS: 83 00:05:28 -455.189283 0.0248 BFGS: 84 00:05:28 -455.189323 0.0123 BFGS: 85 00:05:28 -455.189403 0.0002 BFGS: 86 00:05:28 -455.189407 0.0001 BFGS: 87 00:05:28 -455.189403 0.0001 BFGS: 88 00:05:28 -455.189411 0.0001 BFGS: 89 00:05:28 -455.189414 0.0001 BFGS: 90 00:05:28 -455.189402 0.0001 BFGS: 91 00:05:28 -455.189407 0.0001 BFGS: 92 00:05:28 -455.189404 0.0001 BFGS: 93 00:05:28 -455.189407 0.0001 BFGS: 94 00:05:28 -455.189381 0.0000 BFGS: 95 00:05:28 -455.189403 0.0000 BFGS: 96 00:05:28 -455.189399 0.0000 BFGS: 97 00:05:28 -455.189409 0.0000 BFGS: 98 00:05:28 -455.189402 0.0000 BFGS: 99 00:05:28 -455.189410 0.0000 BFGS: 100 00:05:28 -455.189404 0.0000 BFGS: 101 00:05:28 -455.189405 0.0000 BFGS: 102 00:05:28 -455.189417 0.0000 BFGS: 103 00:05:28 -455.189408 0.0000 BFGS: 104 00:05:28 -455.189408 0.0000 BFGS: 105 00:05:28 -455.189409 0.0000 BFGS: 106 00:05:28 -455.189285 0.0249 BFGS: 107 00:05:28 -455.189388 0.0005 BFGS: 108 00:05:28 -455.189389 0.0003 BFGS: 109 00:05:28 -455.189397 0.0001 BFGS: 110 00:05:28 -455.189391 0.0000 BFGS: 111 00:05:28 -455.189392 0.0000 BFGS: 112 00:05:28 -455.189386 0.0000 BFGS: 113 00:05:28 -455.189382 0.0000 BFGS: 114 00:05:28 -455.189395 0.0000 BFGS: 115 00:05:28 -455.189392 0.0000 BFGS: 116 00:05:28 -455.189393 0.0000 BFGS: 117 00:05:28 -455.189397 0.0000 BFGS: 118 00:05:28 -455.189391 0.0000 BFGS: 119 00:05:28 -455.189390 0.0000 BFGS: 120 00:05:28 -455.189269 0.0249 BFGS: 121 00:05:28 -455.189388 0.0001 BFGS: 122 00:05:28 -455.189409 0.0000 BFGS: 123 00:05:28 -455.189277 0.0249 BFGS: 124 00:05:28 -455.189390 0.0000 BFGS: 125 00:05:28 -455.189408 0.0000 BFGS: 126 00:05:29 -455.189413 0.0000 BFGS: 127 00:05:29 -455.189398 0.0000 BFGS: 128 00:05:29 -455.189408 0.0000 BFGS: 129 00:05:29 -455.189409 0.0000 BFGS: 130 00:05:29 -455.189404 0.0000 BFGS: 131 00:05:29 -455.189405 0.0000 BFGS: 132 00:05:29 -455.189402 0.0000 BFGS: 133 00:05:29 -455.189407 0.0000 BFGS: 134 00:05:29 -455.189282 0.0249 BFGS: 135 00:05:29 -455.189412 0.0002 BFGS: 136 00:05:29 -455.189413 0.0000 BFGS: 137 00:05:29 -455.189411 0.0000 BFGS: 138 00:05:29 -455.189408 0.0000 BFGS: 139 00:05:29 -455.189407 0.0000 BFGS: 140 00:05:29 -455.189284 0.0249 BFGS: 141 00:05:29 -455.189413 0.0000 BFGS: 142 00:05:29 -455.189290 0.0249 BFGS: 143 00:05:29 -455.189408 0.0000 BFGS: 144 00:05:29 -455.189412 0.0000 BFGS: 145 00:05:29 -455.189413 0.0000 BFGS: 146 00:05:29 -455.189409 0.0000 BFGS: 147 00:05:29 -455.189408 0.0000 BFGS: 148 00:05:29 -455.189410 0.0000 BFGS: 149 00:05:29 -455.189411 0.0000 BFGS: 150 00:05:29 -455.189404 0.0000 BFGS: 151 00:05:29 -455.189403 0.0000 BFGS: 152 00:05:29 -455.189405 0.0000 BFGS: 153 00:05:29 -455.189286 0.0249 BFGS: 154 00:05:29 -455.189406 0.0000 BFGS: 155 00:05:29 -455.189407 0.0000 BFGS: 156 00:05:29 -455.189406 0.0000 BFGS: 157 00:05:29 -455.189403 0.0000 BFGS: 158 00:05:29 -455.189407 0.0000 BFGS: 159 00:05:29 -455.189408 0.0000 BFGS: 160 00:05:29 -455.189405 0.0000 BFGS: 161 00:05:29 -455.189414 0.0000 BFGS: 162 00:05:29 -455.189405 0.0000 BFGS: 163 00:05:30 -455.189413 0.0000 BFGS: 164 00:05:30 -455.189401 0.0000 BFGS: 165 00:05:30 -455.189286 0.0249 BFGS: 166 00:05:30 -455.189406 0.0000 BFGS: 167 00:05:30 -455.189412 0.0000 BFGS: 168 00:05:30 -455.189407 0.0000 BFGS: 169 00:05:30 -455.189409 0.0000 BFGS: 170 00:05:30 -455.189409 0.0000 BFGS: 171 00:05:30 -455.189411 0.0000 BFGS: 172 00:05:30 -455.189407 0.0000 BFGS: 173 00:05:30 -455.189414 0.0000 BFGS: 174 00:05:30 -455.189407 0.0000 BFGS: 175 00:05:30 -455.189409 0.0000 BFGS: 176 00:05:30 -455.189281 0.0249 BFGS: 177 00:05:30 -455.189407 0.0000 BFGS: 178 00:05:30 -455.189410 0.0000 BFGS: 179 00:05:30 -455.189408 0.0000 BFGS: 180 00:05:30 -455.189404 0.0000 BFGS: 181 00:05:30 -455.189284 0.0249 BFGS: 182 00:05:30 -455.189410 0.0000 BFGS: 183 00:05:30 -455.189281 0.0249 BFGS: 184 00:05:31 -455.189407 0.0000 BFGS: 185 00:05:31 -455.189409 0.0000 BFGS: 186 00:05:31 -455.189399 0.0000 BFGS: 187 00:05:31 -455.189410 0.0000 BFGS: 188 00:05:31 -455.189405 0.0000 BFGS: 189 00:05:31 -455.189407 0.0000 BFGS: 190 00:05:31 -455.189411 0.0000 BFGS: 191 00:05:31 -455.189409 0.0000 BFGS: 192 00:05:31 -455.189410 0.0000 BFGS: 193 00:05:31 -455.189403 0.0000 BFGS: 194 00:05:31 -455.189408 0.0000 BFGS: 195 00:05:31 -455.189406 0.0000 BFGS: 196 00:05:31 -455.189409 0.0000 BFGS: 197 00:05:31 -455.189279 0.0249 BFGS: 198 00:05:31 -455.189406 0.0000 BFGS: 199 00:05:31 -455.189407 0.0000 BFGS: 200 00:05:31 -455.189401 0.0000 BFGS: 201 00:05:31 -455.189406 0.0000 BFGS: 202 00:05:31 -455.189409 0.0000 BFGS: 203 00:05:31 -455.189407 0.0000 BFGS: 204 00:05:31 -455.189404 0.0000 BFGS: 205 00:05:32 -455.189284 0.0249 BFGS: 206 00:05:32 -455.189405 0.0000 BFGS: 207 00:05:32 -455.189407 0.0000 BFGS: 208 00:05:32 -455.189285 0.0249 BFGS: 209 00:05:32 -455.189409 0.0000 BFGS: 210 00:05:32 -455.189405 0.0000 BFGS: 211 00:05:32 -455.189404 0.0000 BFGS: 212 00:05:32 -455.189408 0.0000 BFGS: 213 00:05:32 -455.189408 0.0000 BFGS: 214 00:05:32 -455.189409 0.0000 BFGS: 215 00:05:32 -455.189402 0.0000 BFGS: 216 00:05:32 -455.189408 0.0000 BFGS: 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0.0000 BFGS: 270 00:05:34 -455.189403 0.0000 BFGS: 271 00:05:34 -455.189408 0.0000 BFGS: 272 00:05:34 -455.189403 0.0000 BFGS: 273 00:05:34 -455.189405 0.0000 BFGS: 274 00:05:34 -455.189288 0.0249 BFGS: 275 00:05:34 -455.189402 0.0000 BFGS: 276 00:05:34 -455.189408 0.0000 BFGS: 277 00:05:34 -455.189401 0.0000 BFGS: 278 00:05:34 -455.189400 0.0000 BFGS: 279 00:05:34 -455.189408 0.0000 BFGS: 280 00:05:34 -455.189403 0.0000 BFGS: 281 00:05:34 -455.189400 0.0000 BFGS: 282 00:05:34 -455.189406 0.0000 BFGS: 283 00:05:34 -455.189402 0.0000 BFGS: 284 00:05:34 -455.189404 0.0000 BFGS: 285 00:05:34 -455.189401 0.0000 BFGS: 286 00:05:34 -455.189405 0.0000 BFGS: 287 00:05:34 -455.189404 0.0000 BFGS: 288 00:05:34 -455.189405 0.0000 BFGS: 289 00:05:34 -455.189408 0.0000 BFGS: 290 00:05:34 -455.189404 0.0000 BFGS: 291 00:05:34 -455.189277 0.0249 BFGS: 292 00:05:34 -455.189410 0.0000 BFGS: 293 00:05:34 -455.189409 0.0000 BFGS: 294 00:05:34 -455.189285 0.0249 BFGS: 295 00:05:34 -455.189408 0.0000 BFGS: 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0.0000 BFGS: 9983 00:08:09 -455.189407 0.0000 BFGS: 9984 00:08:09 -455.189405 0.0000 BFGS: 9985 00:08:09 -455.189409 0.0000 BFGS: 9986 00:08:09 -455.189409 0.0000 BFGS: 9987 00:08:09 -455.189286 0.0249 BFGS: 9988 00:08:09 -455.189401 0.0000 BFGS: 9989 00:08:09 -455.189408 0.0000 BFGS: 9990 00:08:09 -455.189406 0.0000 BFGS: 9991 00:08:09 -455.189412 0.0000 BFGS: 9992 00:08:10 -455.189406 0.0000 BFGS: 9993 00:08:10 -455.189408 0.0000 BFGS: 9994 00:08:10 -455.189406 0.0000 BFGS: 9995 00:08:10 -455.189406 0.0000 BFGS: 9996 00:08:10 -455.189410 0.0000 BFGS: 9997 00:08:10 -455.189406 0.0000 BFGS: 9998 00:08:10 -455.189408 0.0000 BFGS: 9999 00:08:10 -455.189406 0.0000 BFGS: 10000 00:08:10 -455.189287 0.0249 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.00021737094729393637 eV/Angstrom Maximum stress component: 0.002133648909440298 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', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[1.54770011e-02 2.08463060e-32 2.50000006e-01] [9.84522999e-01 0.00000000e+00 7.49999994e-01] [5.15477001e-01 5.00000000e-01 2.50000006e-01] [4.84522999e-01 5.00000000e-01 7.49999994e-01] [8.36320622e-01 1.29710349e-31 8.86673181e-01] [1.63679378e-01 6.13807899e-32 1.13326819e-01] [3.36320622e-01 5.00000000e-01 8.86673181e-01] [6.63679378e-01 5.00000000e-01 1.13326819e-01] [5.62974243e-01 2.73739372e-32 6.13326811e-01] [4.37025757e-01 6.31706243e-32 3.86673189e-01] [6.29742433e-02 5.00000000e-01 6.13326811e-01] [9.37025757e-01 5.00000000e-01 3.86673189e-01] [6.24516348e-01 0.00000000e+00 9.25852258e-01] [3.75483652e-01 4.06397683e-32 7.41477421e-02] [1.24516348e-01 5.00000000e-01 9.25852258e-01] [8.75483652e-01 5.00000000e-01 7.41477421e-02] [2.72811812e-01 8.88600115e-32 5.74147739e-01] [7.27188188e-01 1.27604661e-31 4.25852261e-01] [7.72811812e-01 5.00000000e-01 5.74147739e-01] [2.27188188e-01 5.00000000e-01 4.25852261e-01] [4.34751888e-01 1.81089123e-32 2.50000010e-01] [5.65248112e-01 9.18079739e-32 7.49999990e-01] [9.34751888e-01 5.00000000e-01 2.50000010e-01] [6.52481117e-02 5.00000000e-01 7.49999990e-01] [9.29873063e-01 7.33832085e-32 6.61143169e-02] [7.01269366e-02 2.86373497e-32 9.33885683e-01] [4.29873063e-01 5.00000000e-01 6.61143169e-02] [5.70126937e-01 5.00000000e-01 9.33885683e-01] [2.97644435e-01 4.00080620e-32 4.33885684e-01] [7.02355565e-01 4.25348870e-32 5.66114316e-01] [7.97644435e-01 5.00000000e-01 4.33885684e-01] [2.02355565e-01 5.00000000e-01 5.66114316e-01]] cellpar = Cell([[9.810630441550716, 2.1737673396777217e-18, 0.08705659900540695], [8.578972532268429e-19, 3.658529514080591, 7.74276680011923e-18], [-9.897954682421705, 1.8294235686677816e-17, 9.753773999194893]]) forces = [[-8.83222496e-06 -7.13061506e-23 -3.33919620e-05] [ 8.83222496e-06 7.13061506e-23 3.33919620e-05] [-8.83222496e-06 -7.13061506e-23 -3.33919620e-05] [ 8.83222496e-06 7.13061506e-23 3.33919620e-05] [-9.88484452e-05 -1.97480648e-23 1.57598017e-07] [ 9.88484452e-05 1.97480648e-23 -1.57598017e-07] [-9.88484452e-05 -1.97480648e-23 1.57598017e-07] [ 9.88484452e-05 1.97480648e-23 -1.57598017e-07] [ 1.07603050e-05 -6.71781371e-23 -3.33204981e-05] [-1.07603050e-05 6.71781371e-23 3.33204981e-05] [ 1.07603050e-05 -6.71781371e-23 -3.33204981e-05] [-1.07603050e-05 6.71781371e-23 3.33204981e-05] [ 7.00451348e-05 2.91166111e-23 7.15298637e-06] [-7.00451348e-05 -2.91166111e-23 -7.15298637e-06] [ 7.00451348e-05 2.91166111e-23 7.15298637e-06] [-7.00451348e-05 -2.91166111e-23 -7.15298637e-06] [ 5.18537157e-05 4.58496941e-23 1.69659673e-05] [-5.18537157e-05 -4.58496941e-23 -1.69659673e-05] [ 5.18537157e-05 4.58496941e-23 1.69659673e-05] [-5.18537157e-05 -4.58496941e-23 -1.69659673e-05] [-8.51270309e-05 5.77237739e-23 3.60343908e-05] [ 8.51270309e-05 -5.77237739e-23 -3.60343908e-05] [-8.51270309e-05 5.77237739e-23 3.60343908e-05] [ 8.51270309e-05 -5.77237739e-23 -3.60343908e-05] [ 2.17370947e-04 1.69362821e-22 6.01499939e-05] [-2.17370947e-04 -1.69362821e-22 -6.01499939e-05] [ 2.17370947e-04 1.69362821e-22 6.01499939e-05] [-2.17370947e-04 -1.69362821e-22 -6.01499939e-05] [-7.91103475e-05 -1.61128388e-22 -6.96836644e-05] [ 7.91103475e-05 1.61128388e-22 6.96836644e-05] [-7.91103475e-05 -1.61128388e-22 -6.96836644e-05] [ 7.91103475e-05 1.61128388e-22 6.96836644e-05]] stress = [-2.11631219e-03 -2.12241230e-03 -2.13364891e-03 -1.71569816e-22 -7.32277221e-08 4.47786797e-22] energy per atom = -14.224665231508162 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0.67777366 0. 0.93997476] [0.23663462 0. 0.75558695] [0.58905053 0. 0.65561392] [0.95288855 0. 0.84297136] [0.86502552 0. 0.55827162] [0.12599049 0. 0.9565171 ] [0.77763703 0. 0.73452897] [0.05377892 0. 0.63229214]] spacegroup = 12 cell = [[9.9021, 0, 0], [0, 3.8828, 0], [0.28047693682812, 0, 9.6461231968033]] ========================================= Step Time Energy fmax BFGS: 0 00:08:11 -444.169497 3.3156 BFGS: 1 00:08:11 -446.578458 2.5477 BFGS: 2 00:08:11 -448.032663 1.7175 BFGS: 3 00:08:11 -448.931907 1.2844 BFGS: 4 00:08:11 -449.524513 1.2986 BFGS: 5 00:08:11 -449.960103 1.3132 BFGS: 6 00:08:11 -450.329723 1.0693 BFGS: 7 00:08:11 -450.651637 0.8172 BFGS: 8 00:08:11 -450.917303 0.9427 BFGS: 9 00:08:11 -451.147554 0.9146 BFGS: 10 00:08:11 -451.357989 0.8588 BFGS: 11 00:08:11 -451.546540 0.7717 BFGS: 12 00:08:11 -451.725071 0.7147 BFGS: 13 00:08:11 -451.881777 0.6931 BFGS: 14 00:08:11 -452.025019 0.6416 BFGS: 15 00:08:11 -452.155199 0.6097 BFGS: 16 00:08:11 -452.273496 0.5529 BFGS: 17 00:08:11 -452.381390 0.4768 BFGS: 18 00:08:11 -452.479195 0.5191 BFGS: 19 00:08:11 -452.566477 0.5718 BFGS: 20 00:08:11 -452.646018 0.5765 BFGS: 21 00:08:11 -452.710231 0.6022 BFGS: 22 00:08:11 -452.765762 0.6197 BFGS: 23 00:08:11 -452.814051 0.6310 BFGS: 24 00:08:11 -452.858803 0.6362 BFGS: 25 00:08:11 -452.902820 0.6356 BFGS: 26 00:08:12 -452.943100 0.6313 BFGS: 27 00:08:12 -452.979470 0.6258 BFGS: 28 00:08:12 -453.014537 0.6203 BFGS: 29 00:08:12 -453.050278 0.6334 BFGS: 30 00:08:12 -453.082871 0.6044 BFGS: 31 00:08:12 -453.120610 0.6001 BFGS: 32 00:08:12 -453.158206 0.5924 BFGS: 33 00:08:12 -453.197044 0.5830 BFGS: 34 00:08:12 -453.236458 0.5720 BFGS: 35 00:08:12 -453.277502 0.5590 BFGS: 36 00:08:12 -453.319347 0.5695 BFGS: 37 00:08:12 -453.361876 0.6327 BFGS: 38 00:08:12 -453.405898 0.6990 BFGS: 39 00:08:12 -453.450721 0.7686 BFGS: 40 00:08:12 -453.493778 0.8395 BFGS: 41 00:08:12 -453.540137 0.9159 BFGS: 42 00:08:12 -453.585318 0.9931 BFGS: 43 00:08:12 -453.630775 1.0720 BFGS: 44 00:08:12 -453.678414 1.1543 BFGS: 45 00:08:12 -453.725813 1.2363 BFGS: 46 00:08:12 -453.773172 1.3158 BFGS: 47 00:08:12 -453.820493 1.3911 BFGS: 48 00:08:12 -453.867218 1.4599 BFGS: 49 00:08:12 -453.913119 1.5198 BFGS: 50 00:08:12 -453.957601 1.5683 BFGS: 51 00:08:12 -453.998118 1.6014 BFGS: 52 00:08:12 -454.038900 1.6204 BFGS: 53 00:08:12 -454.076328 1.6233 BFGS: 54 00:08:12 -454.111317 1.6099 BFGS: 55 00:08:12 -454.142971 1.5817 BFGS: 56 00:08:12 -454.172783 1.5405 BFGS: 57 00:08:12 -454.201318 1.4878 BFGS: 58 00:08:12 -454.229677 1.4253 BFGS: 59 00:08:12 -454.258434 1.3539 BFGS: 60 00:08:12 -454.288126 1.2748 BFGS: 61 00:08:13 -454.318696 1.1886 BFGS: 62 00:08:13 -454.351468 1.0957 BFGS: 63 00:08:13 -454.386559 0.9964 BFGS: 64 00:08:13 -454.423261 0.8905 BFGS: 65 00:08:13 -454.462373 0.7770 BFGS: 66 00:08:13 -454.503443 0.6544 BFGS: 67 00:08:13 -454.546291 0.5186 BFGS: 68 00:08:13 -454.590306 0.4866 BFGS: 69 00:08:13 -454.623354 0.4863 BFGS: 70 00:08:13 -454.660570 0.4596 BFGS: 71 00:08:13 -454.700088 0.4258 BFGS: 72 00:08:13 -454.735912 0.3948 BFGS: 73 00:08:13 -454.770745 0.3651 BFGS: 74 00:08:13 -454.805131 0.3362 BFGS: 75 00:08:13 -454.839518 0.3203 BFGS: 76 00:08:13 -454.873676 0.3330 BFGS: 77 00:08:13 -454.908492 0.3228 BFGS: 78 00:08:13 -454.943125 0.3245 BFGS: 79 00:08:13 -454.975902 0.3264 BFGS: 80 00:08:13 -455.009033 0.3161 BFGS: 81 00:08:13 -455.038977 0.3130 BFGS: 82 00:08:13 -455.070491 0.2908 BFGS: 83 00:08:13 -455.098010 0.2786 BFGS: 84 00:08:13 -455.126438 0.2461 BFGS: 85 00:08:13 -455.150233 0.2219 BFGS: 86 00:08:13 -455.173909 0.1866 BFGS: 87 00:08:13 -455.192150 0.1717 BFGS: 88 00:08:13 -455.207898 0.1427 BFGS: 89 00:08:13 -455.215123 0.1075 BFGS: 90 00:08:13 -455.214318 0.0746 BFGS: 91 00:08:13 -455.209180 0.0844 BFGS: 92 00:08:13 -455.201851 0.0647 BFGS: 93 00:08:13 -455.198687 0.0772 BFGS: 94 00:08:13 -455.189178 0.0512 BFGS: 95 00:08:13 -455.193705 0.0504 BFGS: 96 00:08:13 -455.198387 0.0431 BFGS: 97 00:08:13 -455.197890 0.0365 BFGS: 98 00:08:13 -455.195454 0.0274 BFGS: 99 00:08:13 -455.193095 0.0218 BFGS: 100 00:08:13 -455.188372 0.0177 BFGS: 101 00:08:14 -455.183791 0.0216 BFGS: 102 00:08:14 -455.181158 0.0253 BFGS: 103 00:08:14 -455.181073 0.0230 BFGS: 104 00:08:14 -455.181649 0.0195 BFGS: 105 00:08:14 -455.176079 0.0316 BFGS: 106 00:08:14 -455.179887 0.0130 BFGS: 107 00:08:14 -455.180436 0.0132 BFGS: 108 00:08:14 -455.180763 0.0130 BFGS: 109 00:08:14 -455.181051 0.0125 BFGS: 110 00:08:14 -455.181321 0.0177 BFGS: 111 00:08:14 -455.180902 0.0184 BFGS: 112 00:08:14 -455.180977 0.0129 BFGS: 113 00:08:14 -455.181158 0.0080 BFGS: 114 00:08:14 -455.181495 0.0069 BFGS: 115 00:08:14 -455.181670 0.0060 BFGS: 116 00:08:14 -455.181862 0.0054 BFGS: 117 00:08:14 -455.182168 0.0052 BFGS: 118 00:08:14 -455.182531 0.0048 BFGS: 119 00:08:14 -455.183105 0.0048 BFGS: 120 00:08:14 -455.183921 0.0057 BFGS: 121 00:08:14 -455.184870 0.0044 BFGS: 122 00:08:14 -455.185384 0.0017 BFGS: 123 00:08:14 -455.185394 0.0003 BFGS: 124 00:08:14 -455.185342 0.0002 BFGS: 125 00:08:14 -455.185329 0.0002 BFGS: 126 00:08:14 -455.185324 0.0002 BFGS: 127 00:08:14 -455.185341 0.0002 BFGS: 128 00:08:15 -455.185343 0.0002 BFGS: 129 00:08:15 -455.185348 0.0002 BFGS: 130 00:08:15 -455.185358 0.0002 BFGS: 131 00:08:15 -455.185363 0.0002 BFGS: 132 00:08:15 -455.185372 0.0003 BFGS: 133 00:08:15 -455.185364 0.0002 BFGS: 134 00:08:15 -455.185272 0.0196 BFGS: 135 00:08:15 -455.181049 0.1272 BFGS: 136 00:08:15 -455.185372 0.0001 BFGS: 137 00:08:15 -455.185366 0.0000 BFGS: 138 00:08:15 -455.185367 0.0000 BFGS: 139 00:08:15 -455.185270 0.0196 BFGS: 140 00:08:15 -455.185110 0.0260 BFGS: 141 00:08:15 -455.185367 0.0000 BFGS: 142 00:08:15 -455.185370 0.0000 BFGS: 143 00:08:15 -455.185373 0.0000 BFGS: 144 00:08:15 -455.185366 0.0000 BFGS: 145 00:08:15 -455.185373 0.0000 BFGS: 146 00:08:15 -455.185367 0.0000 BFGS: 147 00:08:15 -455.185366 0.0000 BFGS: 148 00:08:15 -455.185367 0.0000 BFGS: 149 00:08:15 -455.185365 0.0000 BFGS: 150 00:08:15 -455.185367 0.0000 BFGS: 151 00:08:15 -455.185365 0.0000 BFGS: 152 00:08:15 -455.185365 0.0000 BFGS: 153 00:08:15 -455.185366 0.0000 BFGS: 154 00:08:15 -455.185365 0.0000 BFGS: 155 00:08:15 -455.185365 0.0000 BFGS: 156 00:08:15 -455.185365 0.0000 BFGS: 157 00:08:15 -455.185366 0.0000 BFGS: 158 00:08:15 -455.185365 0.0000 BFGS: 159 00:08:15 -455.185366 0.0000 BFGS: 160 00:08:15 -455.185364 0.0000 BFGS: 161 00:08:15 -455.185366 0.0000 BFGS: 162 00:08:15 -455.185366 0.0000 BFGS: 163 00:08:15 -455.185365 0.0000 BFGS: 164 00:08:15 -455.185365 0.0000 BFGS: 165 00:08:15 -455.185270 0.0196 BFGS: 166 00:08:15 -455.185365 0.0000 BFGS: 167 00:08:15 -455.185368 0.0000 BFGS: 168 00:08:15 -455.185368 0.0000 BFGS: 169 00:08:15 -455.185368 0.0000 BFGS: 170 00:08:15 -455.185370 0.0000 BFGS: 171 00:08:15 -455.185367 0.0000 BFGS: 172 00:08:15 -455.185368 0.0000 BFGS: 173 00:08:15 -455.185370 0.0000 BFGS: 174 00:08:15 -455.185366 0.0000 BFGS: 175 00:08:15 -455.185366 0.0000 BFGS: 176 00:08:15 -455.185367 0.0000 BFGS: 177 00:08:15 -455.185367 0.0000 BFGS: 178 00:08:15 -455.185270 0.0196 BFGS: 179 00:08:15 -455.185370 0.0000 BFGS: 180 00:08:15 -455.185370 0.0000 BFGS: 181 00:08:16 -455.185360 0.0000 BFGS: 182 00:08:16 -455.185365 0.0000 BFGS: 183 00:08:16 -455.185371 0.0000 BFGS: 184 00:08:16 -455.185277 0.0196 BFGS: 185 00:08:16 -455.185371 0.0001 BFGS: 186 00:08:16 -455.185370 0.0000 BFGS: 187 00:08:16 -455.185371 0.0000 BFGS: 188 00:08:16 -455.185368 0.0000 BFGS: 189 00:08:16 -455.185373 0.0000 BFGS: 190 00:08:16 -455.185369 0.0000 BFGS: 191 00:08:16 -455.185370 0.0000 BFGS: 192 00:08:16 -455.185369 0.0000 BFGS: 193 00:08:16 -455.185370 0.0000 BFGS: 194 00:08:16 -455.185369 0.0000 BFGS: 195 00:08:16 -455.185370 0.0000 BFGS: 196 00:08:16 -455.185370 0.0000 BFGS: 197 00:08:16 -455.185368 0.0000 BFGS: 198 00:08:16 -455.185371 0.0000 BFGS: 199 00:08:16 -455.185371 0.0000 BFGS: 200 00:08:16 -455.185368 0.0000 BFGS: 201 00:08:16 -455.185370 0.0000 BFGS: 202 00:08:16 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00:11:01 -455.185363 0.0000 BFGS: 9842 00:11:01 -455.185364 0.0000 BFGS: 9843 00:11:01 -455.185364 0.0000 BFGS: 9844 00:11:01 -455.185270 0.0196 BFGS: 9845 00:11:01 -455.185362 0.0000 BFGS: 9846 00:11:01 -455.185365 0.0000 BFGS: 9847 00:11:01 -455.185364 0.0000 BFGS: 9848 00:11:01 -455.185364 0.0000 BFGS: 9849 00:11:01 -455.185365 0.0000 BFGS: 9850 00:11:01 -455.185364 0.0000 BFGS: 9851 00:11:01 -455.185366 0.0000 BFGS: 9852 00:11:01 -455.185363 0.0000 BFGS: 9853 00:11:01 -455.185365 0.0000 BFGS: 9854 00:11:01 -455.185363 0.0000 BFGS: 9855 00:11:01 -455.185363 0.0000 BFGS: 9856 00:11:01 -455.185363 0.0000 BFGS: 9857 00:11:01 -455.185365 0.0000 BFGS: 9858 00:11:01 -455.185365 0.0000 BFGS: 9859 00:11:01 -455.185268 0.0196 BFGS: 9860 00:11:01 -455.185269 0.0196 BFGS: 9861 00:11:01 -455.185363 0.0000 BFGS: 9862 00:11:01 -455.185363 0.0000 BFGS: 9863 00:11:01 -455.185365 0.0000 BFGS: 9864 00:11:01 -455.185364 0.0000 BFGS: 9865 00:11:01 -455.185365 0.0000 BFGS: 9866 00:11:01 -455.185363 0.0000 BFGS: 9867 00:11:01 -455.185366 0.0000 BFGS: 9868 00:11:01 -455.185363 0.0000 BFGS: 9869 00:11:01 -455.185365 0.0000 BFGS: 9870 00:11:01 -455.185365 0.0000 BFGS: 9871 00:11:01 -455.185362 0.0000 BFGS: 9872 00:11:01 -455.185366 0.0000 BFGS: 9873 00:11:01 -455.185361 0.0000 BFGS: 9874 00:11:01 -455.185364 0.0000 BFGS: 9875 00:11:01 -455.185362 0.0000 BFGS: 9876 00:11:01 -455.185366 0.0000 BFGS: 9877 00:11:01 -455.185363 0.0000 BFGS: 9878 00:11:01 -455.185366 0.0000 BFGS: 9879 00:11:01 -455.185362 0.0000 BFGS: 9880 00:11:01 -455.185366 0.0000 BFGS: 9881 00:11:01 -455.185268 0.0196 BFGS: 9882 00:11:01 -455.185365 0.0000 BFGS: 9883 00:11:01 -455.185267 0.0196 BFGS: 9884 00:11:01 -455.185365 0.0000 BFGS: 9885 00:11:01 -455.185363 0.0000 BFGS: 9886 00:11:01 -455.185366 0.0000 BFGS: 9887 00:11:01 -455.185363 0.0000 BFGS: 9888 00:11:01 -455.185365 0.0000 BFGS: 9889 00:11:01 -455.185363 0.0000 BFGS: 9890 00:11:01 -455.185366 0.0000 BFGS: 9891 00:11:01 -455.185363 0.0000 BFGS: 9892 00:11:01 -455.185366 0.0000 BFGS: 9893 00:11:01 -455.185362 0.0000 BFGS: 9894 00:11:01 -455.185268 0.0196 BFGS: 9895 00:11:01 -455.185365 0.0000 BFGS: 9896 00:11:01 -455.185362 0.0000 BFGS: 9897 00:11:01 -455.185366 0.0000 BFGS: 9898 00:11:01 -455.185361 0.0000 BFGS: 9899 00:11:01 -455.185366 0.0000 BFGS: 9900 00:11:01 -455.185364 0.0000 BFGS: 9901 00:11:01 -455.185365 0.0000 BFGS: 9902 00:11:01 -455.185364 0.0000 BFGS: 9903 00:11:01 -455.185364 0.0000 BFGS: 9904 00:11:01 -455.185364 0.0000 BFGS: 9905 00:11:02 -455.185365 0.0000 BFGS: 9906 00:11:02 -455.185364 0.0000 BFGS: 9907 00:11:02 -455.185364 0.0000 BFGS: 9908 00:11:02 -455.185362 0.0000 BFGS: 9909 00:11:02 -455.185365 0.0000 BFGS: 9910 00:11:02 -455.185363 0.0000 BFGS: 9911 00:11:02 -455.185366 0.0000 BFGS: 9912 00:11:02 -455.185363 0.0000 BFGS: 9913 00:11:02 -455.185366 0.0000 BFGS: 9914 00:11:02 -455.185362 0.0000 BFGS: 9915 00:11:02 -455.185366 0.0000 BFGS: 9916 00:11:02 -455.185363 0.0000 BFGS: 9917 00:11:02 -455.185366 0.0000 BFGS: 9918 00:11:02 -455.185362 0.0000 BFGS: 9919 00:11:02 -455.185366 0.0000 BFGS: 9920 00:11:02 -455.185363 0.0000 BFGS: 9921 00:11:02 -455.185270 0.0196 BFGS: 9922 00:11:02 -455.185363 0.0000 BFGS: 9923 00:11:02 -455.185267 0.0196 BFGS: 9924 00:11:02 -455.185270 0.0196 BFGS: 9925 00:11:02 -455.185363 0.0000 BFGS: 9926 00:11:02 -455.185364 0.0000 BFGS: 9927 00:11:02 -455.185365 0.0000 BFGS: 9928 00:11:02 -455.185363 0.0000 BFGS: 9929 00:11:02 -455.185364 0.0000 BFGS: 9930 00:11:02 -455.185364 0.0000 BFGS: 9931 00:11:02 -455.185365 0.0000 BFGS: 9932 00:11:02 -455.185363 0.0000 BFGS: 9933 00:11:02 -455.185364 0.0000 BFGS: 9934 00:11:02 -455.185364 0.0000 BFGS: 9935 00:11:02 -455.185365 0.0000 BFGS: 9936 00:11:02 -455.185363 0.0000 BFGS: 9937 00:11:02 -455.185365 0.0000 BFGS: 9938 00:11:02 -455.185361 0.0000 BFGS: 9939 00:11:02 -455.185366 0.0000 BFGS: 9940 00:11:02 -455.185362 0.0000 BFGS: 9941 00:11:02 -455.185366 0.0000 BFGS: 9942 00:11:02 -455.185363 0.0000 BFGS: 9943 00:11:02 -455.185366 0.0000 BFGS: 9944 00:11:02 -455.185362 0.0000 BFGS: 9945 00:11:02 -455.185366 0.0000 BFGS: 9946 00:11:02 -455.185364 0.0000 BFGS: 9947 00:11:02 -455.185365 0.0000 BFGS: 9948 00:11:02 -455.185362 0.0000 BFGS: 9949 00:11:02 -455.185365 0.0000 BFGS: 9950 00:11:02 -455.185364 0.0000 BFGS: 9951 00:11:02 -455.185365 0.0000 BFGS: 9952 00:11:02 -455.185363 0.0000 BFGS: 9953 00:11:02 -455.185364 0.0000 BFGS: 9954 00:11:02 -455.185362 0.0000 BFGS: 9955 00:11:02 -455.185364 0.0000 BFGS: 9956 00:11:02 -455.185364 0.0000 BFGS: 9957 00:11:02 -455.185366 0.0000 BFGS: 9958 00:11:02 -455.185362 0.0000 BFGS: 9959 00:11:02 -455.185366 0.0000 BFGS: 9960 00:11:02 -455.185363 0.0000 BFGS: 9961 00:11:02 -455.185366 0.0000 BFGS: 9962 00:11:02 -455.185362 0.0000 BFGS: 9963 00:11:02 -455.185366 0.0000 BFGS: 9964 00:11:02 -455.185364 0.0000 BFGS: 9965 00:11:02 -455.185365 0.0000 BFGS: 9966 00:11:02 -455.185364 0.0000 BFGS: 9967 00:11:02 -455.185268 0.0196 BFGS: 9968 00:11:02 -455.185363 0.0000 BFGS: 9969 00:11:02 -455.185365 0.0000 BFGS: 9970 00:11:02 -455.185363 0.0000 BFGS: 9971 00:11:02 -455.185365 0.0000 BFGS: 9972 00:11:02 -455.185364 0.0000 BFGS: 9973 00:11:02 -455.185364 0.0000 BFGS: 9974 00:11:02 -455.185268 0.0196 BFGS: 9975 00:11:02 -455.185267 0.0196 BFGS: 9976 00:11:02 -455.185365 0.0000 BFGS: 9977 00:11:02 -455.185366 0.0000 BFGS: 9978 00:11:02 -455.185363 0.0000 BFGS: 9979 00:11:02 -455.185366 0.0000 BFGS: 9980 00:11:02 -455.185362 0.0000 BFGS: 9981 00:11:02 -455.185366 0.0000 BFGS: 9982 00:11:02 -455.185363 0.0000 BFGS: 9983 00:11:02 -455.185366 0.0000 BFGS: 9984 00:11:03 -455.185362 0.0000 BFGS: 9985 00:11:03 -455.185364 0.0000 BFGS: 9986 00:11:03 -455.185363 0.0000 BFGS: 9987 00:11:03 -455.185365 0.0000 BFGS: 9988 00:11:03 -455.185364 0.0000 BFGS: 9989 00:11:03 -455.185365 0.0000 BFGS: 9990 00:11:03 -455.185267 0.0196 BFGS: 9991 00:11:03 -455.185366 0.0000 BFGS: 9992 00:11:03 -455.185363 0.0000 BFGS: 9993 00:11:03 -455.185362 0.0000 BFGS: 9994 00:11:03 -455.185365 0.0000 BFGS: 9995 00:11:03 -455.185363 0.0000 BFGS: 9996 00:11:03 -455.185364 0.0000 BFGS: 9997 00:11:03 -455.185364 0.0000 BFGS: 9998 00:11:03 -455.185365 0.0000 BFGS: 9999 00:11:03 -455.185364 0.0000 BFGS: 10000 00:11:03 -455.185364 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 5.086234670664632e-07 eV/Angstrom Maximum stress component: 8.394607955501595e-07 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', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[6.98681196e-01 1.81910219e-31 9.25844862e-01] [3.01318804e-01 3.98560238e-31 7.41551378e-02] [1.98681196e-01 5.00000000e-01 9.25844862e-01] [8.01318804e-01 5.00000000e-01 7.41551378e-02] [2.34528717e-01 4.27825886e-31 7.49999979e-01] [7.65471283e-01 9.51659944e-32 2.50000021e-01] [7.34528717e-01 5.00000000e-01 7.49999979e-01] [2.65471283e-01 5.00000000e-01 2.50000021e-01] [6.98681260e-01 2.44231313e-31 5.74155135e-01] [3.01318740e-01 3.77295270e-31 4.25844865e-01] [1.98681260e-01 5.00000000e-01 5.74155135e-01] [8.01318740e-01 5.00000000e-01 4.25844865e-01] [9.49649895e-01 1.34748311e-31 8.86682369e-01] [5.03501055e-02 6.69530668e-32 1.13317631e-01] [4.49649895e-01 5.00000000e-01 8.86682369e-01] [5.50350105e-01 5.00000000e-01 1.13317631e-01] [9.49649966e-01 1.53276203e-31 6.13317740e-01] [5.03500344e-02 1.75172804e-31 3.86682260e-01] [4.49649966e-01 5.00000000e-01 6.13317740e-01] [5.50350034e-01 5.00000000e-01 3.86682260e-01] [1.36242572e-01 4.91831334e-31 9.33886291e-01] [8.63757428e-01 2.88445602e-32 6.61137086e-02] [6.36242572e-01 5.00000000e-01 9.33886291e-01] [3.63757428e-01 5.00000000e-01 6.61137086e-02] [8.15267186e-01 2.35809544e-31 7.50000045e-01] [1.84732814e-01 1.35590488e-31 2.49999955e-01] [3.15267186e-01 5.00000000e-01 7.50000045e-01] [6.84732814e-01 5.00000000e-01 2.49999955e-01] [1.36242590e-01 2.17281651e-31 5.66113559e-01] [8.63757410e-01 2.45915667e-31 4.33886441e-01] [6.36242590e-01 5.00000000e-01 5.66113559e-01] [3.63757410e-01 5.00000000e-01 4.33886441e-01]] cellpar = Cell([[9.811466235881552, -3.194992168096007e-18, -0.1387071353324049], [-1.185141695254923e-18, 3.6589554513746507, 3.032234731287249e-17], [0.13913236996555425, 7.910061623906494e-17, 9.841667400835743]]) forces = [[-9.04970090e-08 -1.05770804e-24 -1.33936384e-07] [ 9.04970090e-08 1.05770804e-24 1.33936384e-07] [-9.04970090e-08 -1.05770804e-24 -1.33936384e-07] [ 9.04970090e-08 1.05770804e-24 1.33936384e-07] [ 2.04977636e-07 -1.68853781e-25 -1.55969674e-08] [-2.04977636e-07 1.68853781e-25 1.55969674e-08] [ 2.04977636e-07 -1.68853781e-25 -1.55969674e-08] [-2.04977636e-07 1.68853781e-25 1.55969674e-08] [-1.89435271e-08 5.43556950e-25 6.71045180e-08] [ 1.89435271e-08 -5.43556950e-25 -6.71045180e-08] [-1.89435271e-08 5.43556950e-25 6.71045180e-08] [ 1.89435271e-08 -5.43556950e-25 -6.71045180e-08] [-4.54253615e-08 -7.44907851e-26 -1.04622303e-08] [ 4.54253615e-08 7.44907851e-26 1.04622303e-08] [-4.54253615e-08 -7.44907851e-26 -1.04622303e-08] [ 4.54253615e-08 7.44907851e-26 1.04622303e-08] [-3.00032762e-08 7.23320857e-25 8.91707629e-08] [ 3.00032762e-08 -7.23320857e-25 -8.91707629e-08] [-3.00032762e-08 7.23320857e-25 8.91707629e-08] [ 3.00032762e-08 -7.23320857e-25 -8.91707629e-08] [ 2.15532266e-08 1.67962715e-25 2.14582839e-08] [-2.15532266e-08 -1.67962715e-25 -2.14582839e-08] [ 2.15532266e-08 1.67962715e-25 2.14582839e-08] [-2.15532266e-08 -1.67962715e-25 -2.14582839e-08] [-2.62446857e-07 5.73117645e-25 6.43614827e-08] [ 2.62446857e-07 -5.73117645e-25 -6.43614827e-08] [-2.62446857e-07 5.73117645e-25 6.43614827e-08] [ 2.62446857e-07 -5.73117645e-25 -6.43614827e-08] [ 5.08623467e-07 -8.25492700e-26 3.14216379e-09] [-5.08623467e-07 8.25492700e-26 -3.14216379e-09] [ 5.08623467e-07 -8.25492700e-26 3.14216379e-09] [-5.08623467e-07 8.25492700e-26 -3.14216379e-09]] stress = [ 8.25305529e-07 8.38927921e-07 8.39460796e-07 1.90830837e-21 2.03572085e-09 -8.59007528e-25] energy per atom = -14.224542618751506 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0.76579126 0. 0.24833842] [0.95572936 0. 0.84609256] [0.88066347 0. 0.56667076] [0.68346737 0. 0.93660383] [0.59583834 0. 0.65132436] [0.22332117 0. 0.26348915] [0.86392289 0. 0.04747497] [0.93788091 0. 0.36681547]] spacegroup = 12 cell = [[10.2754, 0, 0], [0, 3.9253, 0], [0.13332295796406, 0, 9.5814724728968]] ========================================= Step Time Energy fmax BFGS: 0 00:11:04 -444.758074 3.7245 BFGS: 1 00:11:04 -446.600763 1.8098 BFGS: 2 00:11:04 -447.796187 1.6974 BFGS: 3 00:11:04 -448.384911 1.5536 BFGS: 4 00:11:04 -448.821800 1.6069 BFGS: 5 00:11:04 -449.181547 1.4294 BFGS: 6 00:11:04 -449.474113 1.2030 BFGS: 7 00:11:04 -449.712676 1.1261 BFGS: 8 00:11:04 -449.917635 1.0656 BFGS: 9 00:11:04 -450.103767 1.0167 BFGS: 10 00:11:04 -450.278283 0.9755 BFGS: 11 00:11:04 -450.445875 0.9393 BFGS: 12 00:11:04 -450.607903 0.9061 BFGS: 13 00:11:04 -450.766109 0.8744 BFGS: 14 00:11:04 -450.920087 0.8432 BFGS: 15 00:11:04 -451.070140 0.8119 BFGS: 16 00:11:04 -451.215299 0.7798 BFGS: 17 00:11:05 -451.355298 0.7652 BFGS: 18 00:11:05 -451.489686 0.7474 BFGS: 19 00:11:05 -451.618862 0.7190 BFGS: 20 00:11:05 -451.742199 0.6815 BFGS: 21 00:11:05 -451.859006 0.6363 BFGS: 22 00:11:05 -451.969145 0.5844 BFGS: 23 00:11:05 -452.073256 0.5266 BFGS: 24 00:11:05 -452.170964 0.5357 BFGS: 25 00:11:05 -452.262171 0.5764 BFGS: 26 00:11:05 -452.346437 0.6140 BFGS: 27 00:11:05 -452.424136 0.6482 BFGS: 28 00:11:05 -452.495767 0.6787 BFGS: 29 00:11:05 -452.560184 0.7053 BFGS: 30 00:11:05 -452.618694 0.7273 BFGS: 31 00:11:05 -452.671989 0.7439 BFGS: 32 00:11:05 -452.720217 0.7540 BFGS: 33 00:11:05 -452.765850 0.7557 BFGS: 34 00:11:05 -452.810073 0.7470 BFGS: 35 00:11:05 -452.846411 0.7306 BFGS: 36 00:11:05 -452.877051 0.7108 BFGS: 37 00:11:05 -452.905398 0.6896 BFGS: 38 00:11:05 -452.932545 0.6679 BFGS: 39 00:11:05 -452.959223 0.6464 BFGS: 40 00:11:05 -452.985831 0.6251 BFGS: 41 00:11:05 -453.012618 0.6044 BFGS: 42 00:11:05 -453.039277 0.5840 BFGS: 43 00:11:05 -453.066452 0.5640 BFGS: 44 00:11:05 -453.093611 0.5444 BFGS: 45 00:11:05 -453.121317 0.5248 BFGS: 46 00:11:05 -453.149383 0.5054 BFGS: 47 00:11:05 -453.177398 0.4861 BFGS: 48 00:11:05 -453.205633 0.4897 BFGS: 49 00:11:05 -453.234329 0.5003 BFGS: 50 00:11:05 -453.262688 0.5097 BFGS: 51 00:11:05 -453.291752 0.5181 BFGS: 52 00:11:05 -453.320459 0.5256 BFGS: 53 00:11:05 -453.349816 0.5323 BFGS: 54 00:11:05 -453.379168 0.5383 BFGS: 55 00:11:05 -453.408589 0.5438 BFGS: 56 00:11:05 -453.438299 0.5487 BFGS: 57 00:11:05 -453.468061 0.5532 BFGS: 58 00:11:05 -453.498409 0.5573 BFGS: 59 00:11:05 -453.528877 0.5610 BFGS: 60 00:11:05 -453.559175 0.5646 BFGS: 61 00:11:05 -453.589468 0.5679 BFGS: 62 00:11:05 -453.620582 0.5711 BFGS: 63 00:11:06 -453.652014 0.5741 BFGS: 64 00:11:06 -453.683576 0.5770 BFGS: 65 00:11:06 -453.715513 0.5799 BFGS: 66 00:11:06 -453.747763 0.5827 BFGS: 67 00:11:06 -453.780619 0.5854 BFGS: 68 00:11:06 -453.813662 0.5881 BFGS: 69 00:11:06 -453.847383 0.5907 BFGS: 70 00:11:06 -453.878383 0.5919 BFGS: 71 00:11:06 -453.912308 0.5945 BFGS: 72 00:11:06 -453.946510 0.5967 BFGS: 73 00:11:06 -453.980884 0.5981 BFGS: 74 00:11:06 -454.014984 0.5988 BFGS: 75 00:11:06 -454.050090 0.5985 BFGS: 76 00:11:06 -454.085142 0.6062 BFGS: 77 00:11:06 -454.120301 0.6119 BFGS: 78 00:11:06 -454.156047 0.6154 BFGS: 79 00:11:06 -454.191534 0.6158 BFGS: 80 00:11:06 -454.226845 0.6123 BFGS: 81 00:11:06 -454.261816 0.6040 BFGS: 82 00:11:06 -454.296136 0.5893 BFGS: 83 00:11:06 -454.329748 0.5667 BFGS: 84 00:11:06 -454.362272 0.5337 BFGS: 85 00:11:06 -454.393412 0.5083 BFGS: 86 00:11:06 -454.422647 0.5262 BFGS: 87 00:11:06 -454.444712 0.5812 BFGS: 88 00:11:06 -454.464712 0.6167 BFGS: 89 00:11:06 -454.489576 0.6211 BFGS: 90 00:11:06 -454.539776 0.6048 BFGS: 91 00:11:06 -454.584224 0.5814 BFGS: 92 00:11:06 -454.626647 0.5550 BFGS: 93 00:11:06 -454.667380 0.5271 BFGS: 94 00:11:06 -454.706000 0.4986 BFGS: 95 00:11:06 -454.743081 0.4699 BFGS: 96 00:11:06 -454.778708 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0.0000 BFGS: 9969 00:13:06 -455.185361 0.0000 BFGS: 9970 00:13:06 -455.185360 0.0000 BFGS: 9971 00:13:06 -455.185360 0.0000 BFGS: 9972 00:13:06 -455.185356 0.0000 BFGS: 9973 00:13:06 -455.185361 0.0000 BFGS: 9974 00:13:06 -455.185360 0.0000 BFGS: 9975 00:13:06 -455.185362 0.0000 BFGS: 9976 00:13:06 -455.185360 0.0000 BFGS: 9977 00:13:06 -455.185361 0.0000 BFGS: 9978 00:13:06 -455.185360 0.0000 BFGS: 9979 00:13:06 -455.185264 0.0199 BFGS: 9980 00:13:06 -455.185362 0.0000 BFGS: 9981 00:13:06 -455.185360 0.0000 BFGS: 9982 00:13:06 -455.185357 0.0000 BFGS: 9983 00:13:06 -455.185360 0.0000 BFGS: 9984 00:13:06 -455.185362 0.0000 BFGS: 9985 00:13:06 -455.185362 0.0000 BFGS: 9986 00:13:06 -455.185356 0.0000 BFGS: 9987 00:13:06 -455.185361 0.0000 BFGS: 9988 00:13:06 -455.185360 0.0000 BFGS: 9989 00:13:06 -455.185360 0.0000 BFGS: 9990 00:13:06 -455.185356 0.0000 BFGS: 9991 00:13:06 -455.185265 0.0199 BFGS: 9992 00:13:06 -455.185361 0.0000 BFGS: 9993 00:13:06 -455.185361 0.0000 BFGS: 9994 00:13:06 -455.185263 0.0199 BFGS: 9995 00:13:06 -455.185363 0.0000 BFGS: 9996 00:13:06 -455.185360 0.0000 BFGS: 9997 00:13:06 -455.185357 0.0000 BFGS: 9998 00:13:07 -455.185264 0.0199 BFGS: 9999 00:13:07 -455.185362 0.0000 BFGS: 10000 00:13:07 -455.185264 0.0199 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 7.067343925593907e-05 eV/Angstrom Maximum stress component: 0.0016860681165459049 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', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[7.65471282e-01 2.56863983e-32 2.50000019e-01] [2.34528718e-01 0.00000000e+00 7.49999981e-01] [2.65471282e-01 5.00000000e-01 2.50000019e-01] [7.34528718e-01 5.00000000e-01 7.49999981e-01] [9.49649896e-01 1.63382337e-31 8.86682363e-01] [5.03501043e-02 8.00068145e-33 1.13317637e-01] [4.49649896e-01 5.00000000e-01 8.86682363e-01] [5.50350104e-01 5.00000000e-01 1.13317637e-01] [9.49649962e-01 6.19000091e-32 6.13317742e-01] [5.03500380e-02 3.17921815e-32 3.86682258e-01] [4.49649962e-01 5.00000000e-01 6.13317742e-01] [5.50350038e-01 5.00000000e-01 3.86682258e-01] [6.98681188e-01 1.14536071e-31 9.25844868e-01] [3.01318812e-01 9.73767150e-33 7.41551324e-02] [1.98681188e-01 5.00000000e-01 9.25844868e-01] [8.01318812e-01 5.00000000e-01 7.41551324e-02] [6.98681254e-01 1.38959204e-32 5.74155135e-01] [3.01318746e-01 2.02122479e-32 4.25844865e-01] [1.98681254e-01 5.00000000e-01 5.74155135e-01] [8.01318746e-01 5.00000000e-01 4.25844865e-01] [1.84732821e-01 7.36904870e-33 2.49999954e-01] [8.15267179e-01 6.31632746e-32 7.50000046e-01] [6.84732821e-01 5.00000000e-01 2.49999954e-01] [3.15267179e-01 5.00000000e-01 7.50000046e-01] [8.63757431e-01 0.00000000e+00 6.61137053e-02] [1.36242569e-01 2.24019081e-31 9.33886295e-01] [3.63757431e-01 5.00000000e-01 6.61137053e-02] [6.36242569e-01 5.00000000e-01 9.33886295e-01] [8.63757410e-01 3.49503453e-32 4.33886440e-01] [1.36242590e-01 2.14755134e-32 5.66113560e-01] [3.63757410e-01 5.00000000e-01 4.33886440e-01] [6.36242590e-01 5.00000000e-01 5.66113560e-01]] cellpar = Cell([[9.81221395298823, -2.457252439475616e-18, -0.06749109924322833], [-8.369602131540719e-19, 3.6589552206804394, 6.3559559053832925e-18], [0.06769721579703265, 1.762565738377705e-17, 9.84241732876402]]) forces = [[-1.72160678e-05 2.57954686e-24 -8.47782156e-07] [ 1.72160678e-05 -2.57954686e-24 8.47782156e-07] [-1.72160678e-05 2.57954686e-24 -8.47782156e-07] [ 1.72160678e-05 -2.57954686e-24 8.47782156e-07] [-6.24465088e-05 3.10149283e-23 9.00817870e-06] [ 6.24465088e-05 -3.10149283e-23 -9.00817870e-06] [-6.24465088e-05 3.10149283e-23 9.00817870e-06] [ 6.24465088e-05 -3.10149283e-23 -9.00817870e-06] [-6.19244565e-05 -3.24978213e-24 -1.00388926e-05] [ 6.19244565e-05 3.24978213e-24 1.00388926e-05] [-6.19244565e-05 -3.24978213e-24 -1.00388926e-05] [ 6.19244565e-05 3.24978213e-24 1.00388926e-05] [ 6.47237267e-05 -1.66955107e-23 -7.16820817e-07] [-6.47237267e-05 1.66955107e-23 7.16820817e-07] [ 6.47237267e-05 -1.66955107e-23 -7.16820817e-07] [-6.47237267e-05 1.66955107e-23 7.16820817e-07] [ 6.37508248e-05 -1.83244046e-23 -1.75482411e-06] [-6.37508248e-05 1.83244046e-23 1.75482411e-06] [ 6.37508248e-05 -1.83244046e-23 -1.75482411e-06] [-6.37508248e-05 1.83244046e-23 1.75482411e-06] [-6.32947914e-05 2.11913305e-23 3.41487134e-06] [ 6.32947914e-05 -2.11913305e-23 -3.41487134e-06] [-6.32947914e-05 2.11913305e-23 3.41487134e-06] [ 6.32947914e-05 -2.11913305e-23 -3.41487134e-06] [ 3.15883179e-05 1.12950301e-22 6.72115050e-05] [-3.15883179e-05 -1.12950301e-22 -6.72115050e-05] [ 3.15883179e-05 1.12950301e-22 6.72115050e-05] [-3.15883179e-05 -1.12950301e-22 -6.72115050e-05] [ 2.98908820e-05 -1.33793698e-22 -7.06734393e-05] [-2.98908820e-05 1.33793698e-22 7.06734393e-05] [ 2.98908820e-05 -1.33793698e-22 -7.06734393e-05] [-2.98908820e-05 1.33793698e-22 7.06734393e-05]] stress = [-1.67128181e-03 -1.67616549e-03 -1.68606812e-03 -8.80241207e-18 -1.56925552e-07 -3.73577379e-22] energy per atom = -14.224539513949697 =============================================== Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A5B3_mC32_12_5i_3i, while relaxed is A5B3_oC32_63_c2f_cf. Skipping parameter set 0. Prototype label changed during relaxation: test template prototype is A5B3_mC32_12_5i_3i, while relaxed is A5B3_oC32_63_c2f_cf. Skipping parameter set 1. Prototype label changed during relaxation: test template prototype is A5B3_mC32_12_5i_3i, while relaxed is A5B3_oC32_63_c2f_cf. Skipping parameter set 2. No parameter sets in this group successfully added a property instance. Skipping this group.