element(s): ['Al', 'O'] AFLOW prototype label: A2B3_mC10_12_i_ai Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x2', 'z2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0966', '0.55937292', '1.8579445', '137.3322', '0.63777595', '0.20969923', '0.10555709', '0.31221351'] model name: Sim_LAMMPS_Buckingham_SunStirnerHagston_2006_AlO__SM_466046725502_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'O', 'O'] representative atom coordinates = [[0.36222405 0. 0.79030077] [0. 0. 0. ] [0.89444291 0. 0.68778649]] spacegroup = 12 cell = [[5.0966, 0, 0], [0, 2.8509, 0], [-6.9626611154732, 0, 6.4177175717756]] ========================================= Step Time Energy fmax BFGS: 0 13:16:44 -315.316753 11.517119 BFGS: 1 13:16:44 -318.204556 6.299312 BFGS: 2 13:16:44 -319.192071 2.674981 BFGS: 3 13:16:44 -319.567925 1.720383 BFGS: 4 13:16:44 -319.829524 1.988091 BFGS: 5 13:16:44 -320.041497 1.388483 BFGS: 6 13:16:44 -320.136771 1.521382 BFGS: 7 13:16:44 -320.201122 1.487451 BFGS: 8 13:16:44 -320.259471 1.416902 BFGS: 9 13:16:44 -320.318132 1.342602 BFGS: 10 13:16:44 -320.375848 1.270763 BFGS: 11 13:16:44 -320.432568 1.202643 BFGS: 12 13:16:44 -320.487040 1.138486 BFGS: 13 13:16:44 -320.537954 1.077980 BFGS: 14 13:16:44 -320.588370 1.021036 BFGS: 15 13:16:44 -320.637042 0.967353 BFGS: 16 13:16:44 -320.683971 0.916726 BFGS: 17 13:16:44 -320.729094 0.868971 BFGS: 18 13:16:44 -320.772436 0.823922 BFGS: 19 13:16:44 -320.814017 0.781432 BFGS: 20 13:16:44 -320.854024 0.776958 BFGS: 21 13:16:44 -320.893727 0.792228 BFGS: 22 13:16:44 -320.932490 0.803900 BFGS: 23 13:16:44 -320.969750 0.812207 BFGS: 24 13:16:44 -321.006402 0.817425 BFGS: 25 13:16:44 -321.042007 0.819739 BFGS: 26 13:16:44 -321.076804 0.819370 BFGS: 27 13:16:44 -321.110736 0.816460 BFGS: 28 13:16:44 -321.143849 0.811158 BFGS: 29 13:16:44 -321.175515 0.803646 BFGS: 30 13:16:44 -321.207115 0.794053 BFGS: 31 13:16:44 -321.236626 0.782466 BFGS: 32 13:16:44 -321.265506 0.768998 BFGS: 33 13:16:44 -321.294191 0.753804 BFGS: 34 13:16:44 -321.322075 0.736971 BFGS: 35 13:16:44 -321.348937 0.718554 BFGS: 36 13:16:44 -321.374871 0.698668 BFGS: 37 13:16:44 -321.400022 0.677437 BFGS: 38 13:16:44 -321.423405 0.654865 BFGS: 39 13:16:44 -321.446624 0.631122 BFGS: 40 13:16:44 -321.469135 0.606232 BFGS: 41 13:16:44 -321.490441 0.580348 BFGS: 42 13:16:44 -321.510308 0.553405 BFGS: 43 13:16:44 -321.529714 0.525549 BFGS: 44 13:16:44 -321.548124 0.496854 BFGS: 45 13:16:44 -321.565129 0.467382 BFGS: 46 13:16:44 -321.581415 0.437194 BFGS: 47 13:16:44 -321.596577 0.406401 BFGS: 48 13:16:44 -321.611028 0.375008 BFGS: 49 13:16:44 -321.623122 0.343201 BFGS: 50 13:16:44 -321.635544 0.310938 BFGS: 51 13:16:44 -321.647091 0.278381 BFGS: 52 13:16:44 -321.657435 0.245574 BFGS: 53 13:16:44 -321.667094 0.212630 BFGS: 54 13:16:44 -321.675824 0.179615 BFGS: 55 13:16:44 -321.683750 0.156453 BFGS: 56 13:16:44 -321.689576 0.146844 BFGS: 57 13:16:44 -321.695820 0.137833 BFGS: 58 13:16:44 -321.701064 0.129375 BFGS: 59 13:16:44 -321.705851 0.121539 BFGS: 60 13:16:44 -321.709894 0.114349 BFGS: 61 13:16:44 -321.712709 0.107840 BFGS: 62 13:16:44 -321.715623 0.103728 BFGS: 63 13:16:44 -321.718079 0.101939 BFGS: 64 13:16:44 -321.720125 0.122690 BFGS: 65 13:16:44 -321.721883 0.145335 BFGS: 66 13:16:44 -321.723407 0.165320 BFGS: 67 13:16:44 -321.725010 0.182279 BFGS: 68 13:16:44 -321.726602 0.196088 BFGS: 69 13:16:44 -321.728292 0.206743 BFGS: 70 13:16:45 -321.730178 0.214428 BFGS: 71 13:16:45 -321.732202 0.219413 BFGS: 72 13:16:45 -321.734436 0.221956 BFGS: 73 13:16:45 -321.736812 0.222344 BFGS: 74 13:16:45 -321.739335 0.220827 BFGS: 75 13:16:45 -321.741994 0.217648 BFGS: 76 13:16:45 -321.744748 0.213001 BFGS: 77 13:16:45 -321.747421 0.207159 BFGS: 78 13:16:45 -321.750205 0.200335 BFGS: 79 13:16:45 -321.753076 0.192692 BFGS: 80 13:16:45 -321.755932 0.184338 BFGS: 81 13:16:45 -321.758785 0.175465 BFGS: 82 13:16:45 -321.761592 0.166210 BFGS: 83 13:16:45 -321.764263 0.156732 BFGS: 84 13:16:45 -321.766856 0.147126 BFGS: 85 13:16:45 -321.769443 0.137491 BFGS: 86 13:16:45 -321.771918 0.127949 BFGS: 87 13:16:45 -321.774200 0.118585 BFGS: 88 13:16:45 -321.776439 0.109443 BFGS: 89 13:16:46 -321.778475 0.100599 BFGS: 90 13:16:46 -321.780424 0.092071 BFGS: 91 13:16:46 -321.782334 0.083906 BFGS: 92 13:16:46 -321.783328 0.076204 BFGS: 93 13:16:46 -321.784799 0.068946 BFGS: 94 13:16:46 -321.786235 0.062141 BFGS: 95 13:16:46 -321.787274 0.055768 BFGS: 96 13:16:46 -321.787943 0.049790 BFGS: 97 13:16:46 -321.788751 0.044303 BFGS: 98 13:16:46 -321.789670 0.039273 BFGS: 99 13:16:46 -321.790585 0.034880 BFGS: 100 13:16:46 -321.791408 0.034711 BFGS: 101 13:16:46 -321.792185 0.034609 BFGS: 102 13:16:46 -321.792838 0.034585 BFGS: 103 13:16:46 -321.793520 0.034601 BFGS: 104 13:16:46 -321.794012 0.034688 BFGS: 105 13:16:46 -321.794420 0.034772 BFGS: 106 13:16:46 -321.794739 0.034872 BFGS: 107 13:16:46 -321.795113 0.034943 BFGS: 108 13:16:46 -321.795473 0.035006 BFGS: 109 13:16:46 -321.795794 0.035000 BFGS: 110 13:16:46 -321.796030 0.034977 BFGS: 111 13:16:46 -321.796243 0.034830 BFGS: 112 13:16:46 -321.796096 0.034677 BFGS: 113 13:16:46 -321.796248 0.034381 BFGS: 114 13:16:46 -321.796390 0.033991 BFGS: 115 13:16:46 -321.796538 0.033514 BFGS: 116 13:16:46 -321.796688 0.032897 BFGS: 117 13:16:46 -321.796475 0.032222 BFGS: 118 13:16:47 -321.796564 0.031402 BFGS: 119 13:16:47 -321.796684 0.030654 BFGS: 120 13:16:47 -321.796759 0.029570 BFGS: 121 13:16:47 -321.796863 0.028853 BFGS: 122 13:16:47 -321.796973 0.027476 BFGS: 123 13:16:47 -321.797111 0.026594 BFGS: 124 13:16:47 -321.797222 0.025020 BFGS: 125 13:16:47 -321.797321 0.023803 BFGS: 126 13:16:47 -321.797425 0.022238 BFGS: 127 13:16:47 -321.797492 0.020763 BFGS: 128 13:16:47 -321.797597 0.019301 BFGS: 129 13:16:47 -321.797346 0.017558 BFGS: 130 13:16:47 -321.797393 0.016008 BFGS: 131 13:16:47 -321.797442 0.014271 BFGS: 132 13:16:47 -321.797189 0.012634 BFGS: 133 13:16:47 -321.797298 0.011508 BFGS: 134 13:16:47 -321.797385 0.011453 BFGS: 135 13:16:47 -321.797295 0.011315 BFGS: 136 13:16:47 -321.797335 0.011095 BFGS: 137 13:16:47 -321.797398 0.010859 BFGS: 138 13:16:47 -321.797473 0.010524 BFGS: 139 13:16:47 -321.797543 0.010101 BFGS: 140 13:16:47 -321.797598 0.009495 BFGS: 141 13:16:47 -321.797628 0.008844 BFGS: 142 13:16:47 -321.797641 0.008054 BFGS: 143 13:16:47 -321.797661 0.007236 BFGS: 144 13:16:47 -321.797647 0.006430 BFGS: 145 13:16:47 -321.797646 0.005505 BFGS: 146 13:16:47 -321.797652 0.004581 BFGS: 147 13:16:47 -321.797663 0.004730 BFGS: 148 13:16:47 -321.797670 0.004529 BFGS: 149 13:16:47 -321.797659 0.004212 BFGS: 150 13:16:47 -321.797688 0.003494 BFGS: 151 13:16:47 -321.797348 0.002702 BFGS: 152 13:16:47 -321.788832 0.395201 BFGS: 153 13:16:47 -321.797338 0.003337 BFGS: 154 13:16:47 -321.797353 0.002253 BFGS: 155 13:16:47 -321.797302 0.001708 BFGS: 156 13:16:47 -321.797330 0.001426 BFGS: 157 13:16:47 -321.797339 0.001223 BFGS: 158 13:16:47 -321.797333 0.001039 BFGS: 159 13:16:47 -321.797331 0.000194 BFGS: 160 13:16:47 -321.797328 0.000324 BFGS: 161 13:16:47 -321.797331 0.000322 BFGS: 162 13:16:47 -321.797327 0.000310 BFGS: 163 13:16:47 -321.797333 0.000306 BFGS: 164 13:16:47 -321.797335 0.000331 BFGS: 165 13:16:47 -321.797341 0.000352 BFGS: 166 13:16:47 -321.797344 0.000384 BFGS: 167 13:16:47 -321.797327 0.000463 BFGS: 168 13:16:47 -321.797343 0.000506 BFGS: 169 13:16:47 -321.797331 0.000817 BFGS: 170 13:16:47 -321.797332 0.001797 BFGS: 171 13:16:47 -321.797335 0.002898 BFGS: 172 13:16:47 -321.797352 0.004856 BFGS: 173 13:16:47 -321.797365 0.007356 BFGS: 174 13:16:47 -321.797342 0.009537 BFGS: 175 13:16:47 -321.797363 0.010310 BFGS: 176 13:16:47 -321.797367 0.008881 BFGS: 177 13:16:47 -321.797365 0.005962 BFGS: 178 13:16:47 -321.797356 0.003124 BFGS: 179 13:16:47 -321.797364 0.000088 BFGS: 180 13:16:47 -321.797354 0.000552 BFGS: 181 13:16:47 -321.797355 0.000213 BFGS: 182 13:16:47 -321.797347 0.000052 BFGS: 183 13:16:47 -321.797346 0.000007 BFGS: 184 13:16:47 -321.797355 0.000006 BFGS: 185 13:16:47 -321.797351 0.000006 BFGS: 186 13:16:47 -321.797345 0.000006 BFGS: 187 13:16:47 -321.797354 0.000007 BFGS: 188 13:16:47 -321.797361 0.000025 BFGS: 189 13:16:47 -321.797356 0.000042 BFGS: 190 13:16:47 -321.797345 0.000511 BFGS: 191 13:16:47 -321.797349 0.000090 BFGS: 192 13:16:48 -321.797345 0.000062 BFGS: 193 13:16:48 -321.797361 0.000019 BFGS: 194 13:16:48 -321.797352 0.000086 BFGS: 195 13:16:48 -321.797341 0.000247 BFGS: 196 13:16:48 -321.797347 0.000445 BFGS: 197 13:16:48 -321.797358 0.000752 BFGS: 198 13:16:48 -321.797353 0.001079 BFGS: 199 13:16:48 -321.797348 0.001731 BFGS: 200 13:16:48 -321.797363 0.002102 BFGS: 201 13:16:48 -321.797342 0.001124 BFGS: 202 13:16:48 -321.797359 0.000579 BFGS: 203 13:16:48 -321.797349 0.000214 BFGS: 204 13:16:48 -321.797357 0.000104 BFGS: 205 13:16:48 -321.797354 0.000069 BFGS: 206 13:16:48 -321.797352 0.000265 BFGS: 207 13:16:48 -321.797354 0.000358 BFGS: 208 13:16:48 -321.797352 0.000703 BFGS: 209 13:16:48 -321.797361 0.000220 BFGS: 210 13:16:48 -321.797348 0.000135 BFGS: 211 13:16:48 -321.797360 0.000033 BFGS: 212 13:16:48 -321.797356 0.000012 BFGS: 213 13:16:48 -321.797346 0.000003 BFGS: 214 13:16:48 -321.797359 0.000008 BFGS: 215 13:16:48 -321.797348 0.000211 BFGS: 216 13:16:48 -321.797368 0.000006 BFGS: 217 13:16:48 -321.797358 0.000001 BFGS: 218 13:16:48 -321.797350 0.000004 BFGS: 219 13:16:48 -321.797362 0.000143 BFGS: 220 13:16:48 -321.797349 0.000005 BFGS: 221 13:16:48 -321.797358 0.000003 BFGS: 222 13:16:48 -321.797354 0.000005 BFGS: 223 13:16:48 -321.797365 0.000003 BFGS: 224 13:16:48 -321.797355 0.000003 BFGS: 225 13:16:48 -321.797354 0.000004 BFGS: 226 13:16:48 -321.797348 0.000032 BFGS: 227 13:16:48 -321.797366 0.000043 BFGS: 228 13:16:48 -321.797355 0.000013 BFGS: 229 13:16:48 -321.797349 0.000003 BFGS: 230 13:16:48 -321.797356 0.000001 BFGS: 231 13:16:48 -321.797360 0.000001 BFGS: 232 13:16:48 -321.797358 0.000002 BFGS: 233 13:16:48 -321.797353 0.000003 BFGS: 234 13:16:48 -321.797363 0.000001 BFGS: 235 13:16:48 -321.797361 0.000001 BFGS: 236 13:16:48 -321.797363 0.000001 BFGS: 237 13:16:48 -321.797353 0.000003 BFGS: 238 13:16:48 -321.797360 0.000001 BFGS: 239 13:16:48 -321.797363 0.000002 BFGS: 240 13:16:48 -321.797363 0.000001 BFGS: 241 13:16:48 -321.797362 0.000001 BFGS: 242 13:16:48 -321.797359 0.000002 BFGS: 243 13:16:48 -321.797361 0.000001 BFGS: 244 13:16:48 -321.797362 0.000001 BFGS: 245 13:16:48 -321.797358 0.000001 BFGS: 246 13:16:48 -321.797361 0.000005 BFGS: 247 13:16:48 -321.797358 0.000001 BFGS: 248 13:16:48 -321.797361 0.000000 BFGS: 249 13:16:48 -321.797365 0.000001 BFGS: 250 13:16:48 -321.797361 0.000000 BFGS: 251 13:16:48 -321.797364 0.000001 BFGS: 252 13:16:48 -321.797362 0.000001 BFGS: 253 13:16:48 -321.797364 0.000001 BFGS: 254 13:16:48 -321.797364 0.000001 BFGS: 255 13:16:48 -321.797358 0.000001 BFGS: 256 13:16:48 -321.797357 0.000005 BFGS: 257 13:16:48 -321.797359 0.000005 BFGS: 258 13:16:48 -321.797359 0.000005 BFGS: 259 13:16:48 -321.797351 0.000003 BFGS: 260 13:16:48 -321.797358 0.000001 BFGS: 261 13:16:48 -321.797364 0.000001 BFGS: 262 13:16:48 -321.797361 0.000001 BFGS: 263 13:16:48 -321.797353 0.000003 BFGS: 264 13:16:48 -321.797358 0.000001 BFGS: 265 13:16:48 -321.797360 0.000001 BFGS: 266 13:16:48 -321.797361 0.000001 BFGS: 267 13:16:48 -321.797359 0.000005 BFGS: 268 13:16:48 -321.797360 0.000044 BFGS: 269 13:16:48 -321.797360 0.000001 BFGS: 270 13:16:48 -321.797357 0.000001 BFGS: 271 13:16:49 -321.797357 0.000002 BFGS: 272 13:16:49 -321.797350 0.000003 BFGS: 273 13:16:49 -321.797360 0.000001 BFGS: 274 13:16:49 -321.797357 0.000001 BFGS: 275 13:16:49 -321.797357 0.000001 BFGS: 276 13:16:49 -321.797351 0.000003 BFGS: 277 13:16:49 -321.797360 0.000001 BFGS: 278 13:16:49 -321.797357 0.000001 BFGS: 279 13:16:49 -321.797357 0.000001 BFGS: 280 13:16:49 -321.797360 0.000001 BFGS: 281 13:16:49 -321.797360 0.000001 BFGS: 282 13:16:49 -321.797360 0.000001 BFGS: 283 13:16:49 -321.797352 0.000003 BFGS: 284 13:16:49 -321.797360 0.000002 BFGS: 285 13:16:49 -321.797360 0.000001 BFGS: 286 13:16:49 -321.797360 0.000001 BFGS: 287 13:16:49 -321.797357 0.000002 BFGS: 288 13:16:49 -321.797357 0.000002 BFGS: 289 13:16:49 -321.797360 0.000001 BFGS: 290 13:16:49 -321.797353 0.000003 BFGS: 291 13:16:49 -321.797360 0.000001 BFGS: 292 13:16:49 -321.797360 0.000001 BFGS: 293 13:16:49 -321.797356 0.000004 BFGS: 294 13:16:49 -321.797357 0.000002 BFGS: 295 13:16:49 -321.797357 0.000002 BFGS: 296 13:16:49 -321.797356 0.000003 BFGS: 297 13:16:49 -321.797360 0.000001 BFGS: 298 13:16:49 -321.797356 0.000003 BFGS: 299 13:16:49 -321.797360 0.000001 BFGS: 300 13:16:49 -321.797353 0.000003 BFGS: 301 13:16:49 -321.797357 0.000001 BFGS: 302 13:16:49 -321.797360 0.000001 BFGS: 303 13:16:49 -321.797360 0.000001 BFGS: 304 13:16:49 -321.797357 0.000001 BFGS: 305 13:16:49 -321.797357 0.000001 BFGS: 306 13:16:49 -321.797360 0.000001 BFGS: 307 13:16:49 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9767 13:18:27 -321.797361 0.000001 BFGS: 9768 13:18:27 -321.797354 0.000004 BFGS: 9769 13:18:27 -321.797359 0.000001 BFGS: 9770 13:18:27 -321.797361 0.000001 BFGS: 9771 13:18:27 -321.797354 0.000004 BFGS: 9772 13:18:27 -321.797361 0.000001 BFGS: 9773 13:18:27 -321.797359 0.000001 BFGS: 9774 13:18:27 -321.797359 0.000001 BFGS: 9775 13:18:27 -321.797357 0.000004 BFGS: 9776 13:18:27 -321.797359 0.000001 BFGS: 9777 13:18:27 -321.797360 0.000000 BFGS: 9778 13:18:27 -321.797359 0.000001 BFGS: 9779 13:18:27 -321.797357 0.000004 BFGS: 9780 13:18:27 -321.797359 0.000001 BFGS: 9781 13:18:27 -321.797361 0.000000 BFGS: 9782 13:18:27 -321.797354 0.000004 BFGS: 9783 13:18:28 -321.797361 0.000001 BFGS: 9784 13:18:28 -321.797359 0.000001 BFGS: 9785 13:18:28 -321.797354 0.000004 BFGS: 9786 13:18:28 -321.797361 0.000001 BFGS: 9787 13:18:28 -321.797359 0.000001 BFGS: 9788 13:18:28 -321.797361 0.000000 BFGS: 9789 13:18:28 -321.797359 0.000001 BFGS: 9790 13:18:28 -321.797360 0.000000 BFGS: 9791 13:18:28 -321.797354 0.000004 BFGS: 9792 13:18:28 -321.797357 0.000004 BFGS: 9793 13:18:28 -321.797359 0.000001 BFGS: 9794 13:18:28 -321.797361 0.000001 BFGS: 9795 13:18:28 -321.797359 0.000001 BFGS: 9796 13:18:28 -321.797354 0.000004 BFGS: 9797 13:18:28 -321.797361 0.000001 BFGS: 9798 13:18:28 -321.797359 0.000001 BFGS: 9799 13:18:28 -321.797361 0.000001 BFGS: 9800 13:18:28 -321.797359 0.000001 BFGS: 9801 13:18:28 -321.797359 0.000001 BFGS: 9802 13:18:28 -321.797361 0.000001 BFGS: 9803 13:18:28 -321.797359 0.000001 BFGS: 9804 13:18:28 -321.797359 0.000001 BFGS: 9805 13:18:28 -321.797361 0.000001 BFGS: 9806 13:18:28 -321.797359 0.000001 BFGS: 9807 13:18:28 -321.797361 0.000000 BFGS: 9808 13:18:28 -321.797359 0.000001 BFGS: 9809 13:18:28 -321.797361 0.000000 BFGS: 9810 13:18:28 -321.797354 0.000004 BFGS: 9811 13:18:28 -321.797361 0.000001 BFGS: 9812 13:18:28 -321.797359 0.000001 BFGS: 9813 13:18:28 -321.797359 0.000001 BFGS: 9814 13:18:28 -321.797361 0.000001 BFGS: 9815 13:18:28 -321.797359 0.000001 BFGS: 9816 13:18:28 -321.797361 0.000001 BFGS: 9817 13:18:28 -321.797359 0.000001 BFGS: 9818 13:18:28 -321.797359 0.000001 BFGS: 9819 13:18:28 -321.797361 0.000001 BFGS: 9820 13:18:28 -321.797359 0.000001 BFGS: 9821 13:18:28 -321.797357 0.000004 BFGS: 9822 13:18:28 -321.797359 0.000001 BFGS: 9823 13:18:28 -321.797356 0.000004 BFGS: 9824 13:18:28 -321.797361 0.000000 BFGS: 9825 13:18:28 -321.797359 0.000001 BFGS: 9826 13:18:28 -321.797360 0.000000 BFGS: 9827 13:18:28 -321.797359 0.000001 BFGS: 9828 13:18:28 -321.797361 0.000001 BFGS: 9829 13:18:28 -321.797359 0.000001 BFGS: 9830 13:18:28 -321.797359 0.000001 BFGS: 9831 13:18:28 -321.797361 0.000001 BFGS: 9832 13:18:28 -321.797359 0.000001 BFGS: 9833 13:18:28 -321.797361 0.000001 BFGS: 9834 13:18:28 -321.797359 0.000001 BFGS: 9835 13:18:28 -321.797359 0.000001 BFGS: 9836 13:18:28 -321.797361 0.000001 BFGS: 9837 13:18:28 -321.797354 0.000004 BFGS: 9838 13:18:28 -321.797361 0.000001 BFGS: 9839 13:18:28 -321.797359 0.000001 BFGS: 9840 13:18:28 -321.797359 0.000001 BFGS: 9841 13:18:29 -321.797361 0.000001 BFGS: 9842 13:18:29 -321.797359 0.000001 BFGS: 9843 13:18:29 -321.797360 0.000000 BFGS: 9844 13:18:29 -321.797359 0.000001 BFGS: 9845 13:18:29 -321.797361 0.000001 BFGS: 9846 13:18:29 -321.797359 0.000001 BFGS: 9847 13:18:29 -321.797360 0.000000 BFGS: 9848 13:18:29 -321.797359 0.000001 BFGS: 9849 13:18:29 -321.797361 0.000001 BFGS: 9850 13:18:29 -321.797359 0.000001 BFGS: 9851 13:18:29 -321.797356 0.000004 BFGS: 9852 13:18:29 -321.797359 0.000001 BFGS: 9853 13:18:29 -321.797361 0.000001 BFGS: 9854 13:18:29 -321.797359 0.000001 BFGS: 9855 13:18:29 -321.797359 0.000001 BFGS: 9856 13:18:29 -321.797357 0.000004 BFGS: 9857 13:18:29 -321.797359 0.000001 BFGS: 9858 13:18:29 -321.797361 0.000001 BFGS: 9859 13:18:29 -321.797359 0.000001 BFGS: 9860 13:18:29 -321.797359 0.000001 BFGS: 9861 13:18:29 -321.797361 0.000001 BFGS: 9862 13:18:29 -321.797354 0.000004 BFGS: 9863 13:18:29 -321.797361 0.000001 BFGS: 9864 13:18:29 -321.797359 0.000001 BFGS: 9865 13:18:29 -321.797359 0.000001 BFGS: 9866 13:18:29 -321.797361 0.000001 BFGS: 9867 13:18:29 -321.797359 0.000001 BFGS: 9868 13:18:29 -321.797361 0.000001 BFGS: 9869 13:18:29 -321.797359 0.000001 BFGS: 9870 13:18:29 -321.797359 0.000001 BFGS: 9871 13:18:29 -321.797361 0.000001 BFGS: 9872 13:18:29 -321.797359 0.000001 BFGS: 9873 13:18:29 -321.797361 0.000000 BFGS: 9874 13:18:29 -321.797354 0.000004 BFGS: 9875 13:18:29 -321.797361 0.000001 BFGS: 9876 13:18:29 -321.797359 0.000001 BFGS: 9877 13:18:29 -321.797360 0.000000 BFGS: 9878 13:18:29 -321.797359 0.000001 BFGS: 9879 13:18:29 -321.797357 0.000004 BFGS: 9880 13:18:29 -321.797359 0.000001 BFGS: 9881 13:18:29 -321.797361 0.000001 BFGS: 9882 13:18:29 -321.797359 0.000001 BFGS: 9883 13:18:29 -321.797354 0.000004 BFGS: 9884 13:18:29 -321.797361 0.000001 BFGS: 9885 13:18:29 -321.797359 0.000001 BFGS: 9886 13:18:29 -321.797361 0.000001 BFGS: 9887 13:18:29 -321.797359 0.000001 BFGS: 9888 13:18:29 -321.797359 0.000001 BFGS: 9889 13:18:29 -321.797361 0.000001 BFGS: 9890 13:18:29 -321.797359 0.000001 BFGS: 9891 13:18:29 -321.797359 0.000001 BFGS: 9892 13:18:29 -321.797361 0.000001 BFGS: 9893 13:18:29 -321.797359 0.000001 BFGS: 9894 13:18:29 -321.797361 0.000001 BFGS: 9895 13:18:29 -321.797359 0.000001 BFGS: 9896 13:18:29 -321.797359 0.000001 BFGS: 9897 13:18:29 -321.797361 0.000001 BFGS: 9898 13:18:29 -321.797354 0.000004 BFGS: 9899 13:18:29 -321.797361 0.000001 BFGS: 9900 13:18:29 -321.797354 0.000004 BFGS: 9901 13:18:29 -321.797361 0.000000 BFGS: 9902 13:18:29 -321.797359 0.000001 BFGS: 9903 13:18:29 -321.797361 0.000000 BFGS: 9904 13:18:29 -321.797359 0.000001 BFGS: 9905 13:18:29 -321.797360 0.000000 BFGS: 9906 13:18:30 -321.797359 0.000001 BFGS: 9907 13:18:30 -321.797361 0.000001 BFGS: 9908 13:18:30 -321.797359 0.000001 BFGS: 9909 13:18:30 -321.797360 0.000000 BFGS: 9910 13:18:30 -321.797354 0.000004 BFGS: 9911 13:18:30 -321.797361 0.000001 BFGS: 9912 13:18:30 -321.797354 0.000004 BFGS: 9913 13:18:30 -321.797361 0.000001 BFGS: 9914 13:18:30 -321.797359 0.000001 BFGS: 9915 13:18:30 -321.797361 0.000000 BFGS: 9916 13:18:30 -321.797359 0.000001 BFGS: 9917 13:18:30 -321.797360 0.000000 BFGS: 9918 13:18:30 -321.797359 0.000001 BFGS: 9919 13:18:30 -321.797361 0.000001 BFGS: 9920 13:18:30 -321.797359 0.000001 BFGS: 9921 13:18:30 -321.797360 0.000000 BFGS: 9922 13:18:30 -321.797360 0.000000 BFGS: 9923 13:18:30 -321.797354 0.000004 BFGS: 9924 13:18:30 -321.797361 0.000001 BFGS: 9925 13:18:30 -321.797359 0.000001 BFGS: 9926 13:18:30 -321.797361 0.000001 BFGS: 9927 13:18:30 -321.797359 0.000001 BFGS: 9928 13:18:30 -321.797359 0.000001 BFGS: 9929 13:18:30 -321.797361 0.000001 BFGS: 9930 13:18:30 -321.797354 0.000004 BFGS: 9931 13:18:30 -321.797361 0.000001 BFGS: 9932 13:18:30 -321.797359 0.000001 BFGS: 9933 13:18:30 -321.797359 0.000001 BFGS: 9934 13:18:30 -321.797361 0.000001 BFGS: 9935 13:18:30 -321.797359 0.000001 BFGS: 9936 13:18:30 -321.797361 0.000000 BFGS: 9937 13:18:30 -321.797359 0.000001 BFGS: 9938 13:18:30 -321.797361 0.000000 BFGS: 9939 13:18:30 -321.797359 0.000001 BFGS: 9940 13:18:30 -321.797361 0.000000 BFGS: 9941 13:18:30 -321.797354 0.000004 BFGS: 9942 13:18:30 -321.797361 0.000001 BFGS: 9943 13:18:30 -321.797359 0.000001 BFGS: 9944 13:18:30 -321.797359 0.000001 BFGS: 9945 13:18:30 -321.797361 0.000001 BFGS: 9946 13:18:30 -321.797354 0.000004 BFGS: 9947 13:18:30 -321.797361 0.000001 BFGS: 9948 13:18:30 -321.797354 0.000004 BFGS: 9949 13:18:30 -321.797361 0.000001 BFGS: 9950 13:18:30 -321.797359 0.000001 BFGS: 9951 13:18:30 -321.797359 0.000001 BFGS: 9952 13:18:30 -321.797357 0.000004 BFGS: 9953 13:18:30 -321.797359 0.000001 BFGS: 9954 13:18:30 -321.797361 0.000000 BFGS: 9955 13:18:30 -321.797354 0.000004 BFGS: 9956 13:18:30 -321.797361 0.000001 BFGS: 9957 13:18:30 -321.797359 0.000001 BFGS: 9958 13:18:30 -321.797354 0.000004 BFGS: 9959 13:18:30 -321.797361 0.000001 BFGS: 9960 13:18:30 -321.797359 0.000001 BFGS: 9961 13:18:30 -321.797361 0.000001 BFGS: 9962 13:18:30 -321.797359 0.000001 BFGS: 9963 13:18:30 -321.797359 0.000001 BFGS: 9964 13:18:30 -321.797361 0.000001 BFGS: 9965 13:18:30 -321.797359 0.000001 BFGS: 9966 13:18:30 -321.797359 0.000001 BFGS: 9967 13:18:30 -321.797361 0.000001 BFGS: 9968 13:18:30 -321.797359 0.000001 BFGS: 9969 13:18:30 -321.797360 0.000000 BFGS: 9970 13:18:30 -321.797359 0.000001 BFGS: 9971 13:18:30 -321.797361 0.000001 BFGS: 9972 13:18:30 -321.797359 0.000001 BFGS: 9973 13:18:31 -321.797360 0.000000 BFGS: 9974 13:18:31 -321.797359 0.000001 BFGS: 9975 13:18:31 -321.797361 0.000001 BFGS: 9976 13:18:31 -321.797359 0.000001 BFGS: 9977 13:18:31 -321.797361 0.000000 BFGS: 9978 13:18:31 -321.797359 0.000001 BFGS: 9979 13:18:31 -321.797361 0.000000 BFGS: 9980 13:18:31 -321.797359 0.000001 BFGS: 9981 13:18:31 -321.797361 0.000001 BFGS: 9982 13:18:31 -321.797359 0.000001 BFGS: 9983 13:18:31 -321.797359 0.000001 BFGS: 9984 13:18:31 -321.797361 0.000001 BFGS: 9985 13:18:31 -321.797354 0.000004 BFGS: 9986 13:18:31 -321.797361 0.000001 BFGS: 9987 13:18:31 -321.797359 0.000001 BFGS: 9988 13:18:31 -321.797359 0.000001 BFGS: 9989 13:18:31 -321.797361 0.000001 BFGS: 9990 13:18:31 -321.797359 0.000001 BFGS: 9991 13:18:31 -321.797361 0.000000 BFGS: 9992 13:18:31 -321.797359 0.000001 BFGS: 9993 13:18:31 -321.797357 0.000004 BFGS: 9994 13:18:31 -321.797359 0.000001 BFGS: 9995 13:18:31 -321.797357 0.000004 BFGS: 9996 13:18:31 -321.797359 0.000001 BFGS: 9997 13:18:31 -321.797360 0.000000 BFGS: 9998 13:18:31 -321.797354 0.000004 BFGS: 9999 13:18:31 -321.797361 0.000001 BFGS: 10000 13:18:31 -321.797359 0.000001 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.1145722364022247e-07 eV/Angstrom Maximum stress component: 3.2100097983475434e-08 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[4.37466131e-01 1.51654538e-30 8.79695753e-01] [5.62533869e-01 0.00000000e+00 1.20304247e-01] [9.37466131e-01 5.00000000e-01 8.79695753e-01] [6.25338689e-02 5.00000000e-01 1.20304247e-01] [3.33740045e-16 0.00000000e+00 1.00000000e+00] [5.00000000e-01 5.00000000e-01 6.83102945e-15] [6.63002379e-02 0.00000000e+00 8.37492936e-01] [9.33699762e-01 3.32301855e-31 1.62507064e-01] [5.66300238e-01 5.00000000e-01 8.37492936e-01] [4.33699762e-01 5.00000000e-01 1.62507064e-01]] cellpar = Cell([[5.3530665818872265, 4.643565861147364e-18, 0.12582435734949102], [3.79567684420219e-18, 2.7634013609457186, 1.0459534868439252e-16], [-7.101554563228524, 2.6067936132538803e-16, 11.187581972388287]]) forces = [[-3.26393366e-08 -9.28263212e-25 -3.90616682e-08] [ 3.26393366e-08 9.28263212e-25 3.90616682e-08] [-3.26393366e-08 -9.28263212e-25 -3.90616682e-08] [ 3.26393366e-08 9.28263212e-25 3.90616682e-08] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.11457224e-07 -4.29502628e-24 -1.79926071e-07] [ 2.11457224e-07 4.29502628e-24 1.79926071e-07] [-2.11457224e-07 -4.29502628e-24 -1.79926071e-07] [ 2.11457224e-07 4.29502628e-24 1.79926071e-07]] stress = [-5.52019087e-09 -3.21000980e-08 -8.90893279e-09 4.18695116e-27 -1.05194014e-08 -8.28201379e-27] energy per atom = -32.17973585747736 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0