element(s): ['Al'] AFLOW prototype label: A_cI2_229_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.233'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al'] representative atom coordinates = [[0 0 0]] spacegroup = 229 cell = [[3.233, 0, 0], [0, 3.233, 0], [0, 0, 3.233]] ========================================= Step Time Energy fmax BFGS: 0 15:48:36 -52.517180 26.324586 BFGS: 1 15:48:36 -51.236205 20.983494 BFGS: 2 15:48:36 -50.016354 18.816324 BFGS: 3 15:48:36 -48.853153 16.902428 BFGS: 4 15:48:36 -47.742856 15.207390 BFGS: 5 15:48:36 -46.681900 13.702652 BFGS: 6 15:48:36 -45.667053 12.363687 BFGS: 7 15:48:36 -44.695416 11.169571 BFGS: 8 15:48:36 -43.764303 10.102214 BFGS: 9 15:48:36 -42.871146 9.146594 BFGS: 10 15:48:36 -42.013701 8.289150 BFGS: 11 15:48:36 -41.189933 7.518212 BFGS: 12 15:48:36 -40.397809 6.824136 BFGS: 13 15:48:36 -39.635576 6.198023 BFGS: 14 15:48:36 -38.901574 5.632303 BFGS: 15 15:48:36 -38.194268 5.120352 BFGS: 16 15:48:36 -37.512430 5.648652 BFGS: 17 15:48:36 -36.854226 4.234915 BFGS: 18 15:48:36 -36.218759 3.852300 BFGS: 19 15:48:36 -35.604863 3.504073 BFGS: 20 15:48:36 -35.011430 3.186759 BFGS: 21 15:48:36 -34.437474 3.056543 BFGS: 22 15:48:36 -33.882055 2.773484 BFGS: 23 15:48:36 -33.344230 2.515191 BFGS: 24 15:48:36 -32.823216 2.279166 BFGS: 25 15:48:36 -32.318231 2.063293 BFGS: 26 15:48:36 -31.828560 1.865676 BFGS: 27 15:48:36 -31.353498 1.684628 BFGS: 28 15:48:36 -30.892416 1.518622 BFGS: 29 15:48:36 -30.444691 1.366299 BFGS: 30 15:48:36 -30.009763 1.226429 BFGS: 31 15:48:36 -29.587087 1.097906 BFGS: 32 15:48:36 -29.176218 0.979585 BFGS: 33 15:48:36 -28.776524 0.870905 BFGS: 34 15:48:36 -28.387634 0.770858 BFGS: 35 15:48:36 -28.009370 0.678169 BFGS: 36 15:48:36 -27.640738 0.502435 BFGS: 37 15:48:37 -27.281732 0.425865 BFGS: 38 15:48:37 -26.931942 0.355362 BFGS: 39 15:48:37 -26.590980 0.376489 BFGS: 40 15:48:37 -26.258609 0.230621 BFGS: 41 15:48:37 -25.934359 0.258305 BFGS: 42 15:48:37 -25.618136 0.124751 BFGS: 43 15:48:37 -25.329593 0.080939 BFGS: 44 15:48:37 -25.027723 0.115598 BFGS: 45 15:48:37 -24.733132 0.002326 BFGS: 46 15:48:37 -24.738783 0.074835 BFGS: 47 15:48:37 -24.733305 0.002304 BFGS: 48 15:48:37 -24.733471 0.002282 BFGS: 49 15:48:37 -24.750771 0.000001 BFGS: 50 15:48:37 -24.750783 0.000000 BFGS: 51 15:48:37 -24.750783 0.000000 BFGS: 52 15:48:37 -24.750783 0.000000 BFGS: 53 15:48:37 -24.750783 0.000000 BFGS: 54 15:48:37 -24.750783 0.000000 BFGS: 55 15:48:37 -24.750783 0.000000 BFGS: 56 15:48:37 -24.750783 0.000000 BFGS: 57 15:48:37 -24.750783 0.000000 BFGS: 58 15:48:37 -24.750783 0.000000 BFGS: 59 15:48:37 -24.750783 0.000000 BFGS: 60 15:48:37 -24.750783 0.000000 BFGS: 61 15:48:37 -24.750783 0.000000 BFGS: 62 15:48:37 -24.750783 0.000000 BFGS: 63 15:48:37 -24.750783 0.000000 BFGS: 64 15:48:37 -24.750688 0.076471 BFGS: 65 15:48:37 -24.462558 0.036971 BFGS: 66 15:48:37 -24.555751 0.025253 BFGS: 67 15:48:37 -24.758932 0.077606 BFGS: 68 15:48:37 -24.605348 0.018925 BFGS: 69 15:48:37 -24.635330 0.015071 BFGS: 70 15:48:37 -24.753157 0.076811 BFGS: 71 15:48:37 -24.654496 0.063355 BFGS: 72 15:48:37 -24.368590 0.048559 BFGS: 73 15:48:37 -24.491762 0.041712 BFGS: 74 15:48:37 -24.434748 0.040423 BFGS: 75 15:48:37 -24.462828 0.036938 BFGS: 76 15:48:37 -24.751058 0.000036 BFGS: 77 15:48:37 -24.750771 0.000001 BFGS: 78 15:48:37 -24.750783 0.000000 BFGS: 79 15:48:37 -24.750783 0.000000 BFGS: 80 15:48:37 -24.750783 0.000000 BFGS: 81 15:48:37 -24.750783 0.000000 BFGS: 82 15:48:37 -24.750783 0.000000 BFGS: 83 15:48:37 -24.750783 0.000000 BFGS: 84 15:48:37 -24.750783 0.000000 BFGS: 85 15:48:37 -24.750783 0.000000 BFGS: 86 15:48:37 -24.750688 0.076471 BFGS: 87 15:48:37 -24.462558 0.036971 BFGS: 88 15:48:37 -24.555751 0.025253 BFGS: 89 15:48:37 -24.759028 0.001090 BFGS: 90 15:48:37 -24.750552 0.000031 BFGS: 91 15:48:37 -24.750783 0.000000 BFGS: 92 15:48:37 -24.750783 0.000000 BFGS: 93 15:48:37 -24.750782 0.000000 BFGS: 94 15:48:37 -24.750783 0.000000 BFGS: 95 15:48:37 -24.750783 0.000000 BFGS: 96 15:48:37 -24.750783 0.000000 BFGS: 97 15:48:37 -24.750688 0.076471 BFGS: 98 15:48:37 -24.462558 0.036971 BFGS: 99 15:48:37 -24.555751 0.025253 BFGS: 100 15:48:37 -24.758933 0.077606 BFGS: 101 15:48:37 -24.605348 0.018925 BFGS: 102 15:48:37 -24.635330 0.015071 BFGS: 103 15:48:37 -24.753252 0.000327 BFGS: 104 15:48:37 -24.750740 0.000006 BFGS: 105 15:48:37 -24.750783 0.000000 BFGS: 106 15:48:37 -24.750783 0.000000 BFGS: 107 15:48:37 -24.750783 0.000000 BFGS: 108 15:48:37 -24.750783 0.000000 BFGS: 109 15:48:37 -24.750783 0.000000 BFGS: 110 15:48:37 -24.750783 0.000000 BFGS: 111 15:48:37 -24.750783 0.000000 BFGS: 112 15:48:37 -24.750783 0.000000 BFGS: 113 15:48:37 -24.750783 0.000000 BFGS: 114 15:48:37 -24.750783 0.000000 BFGS: 115 15:48:37 -24.750783 0.000000 BFGS: 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0.000000 BFGS: 142 15:48:38 -24.750783 0.000000 BFGS: 143 15:48:38 -24.750782 0.000000 BFGS: 144 15:48:38 -24.750688 0.076471 BFGS: 145 15:48:38 -24.462453 0.037885 BFGS: 146 15:48:38 -24.185907 0.002847 BFGS: 147 15:48:38 -24.163826 0.073036 BFGS: 148 15:48:38 -24.185074 0.002744 BFGS: 149 15:48:38 -24.184414 0.070622 BFGS: 150 15:48:38 -24.185160 0.070535 BFGS: 151 15:48:38 -24.466849 0.036436 BFGS: 152 15:48:38 -24.755080 0.077076 BFGS: 153 15:48:38 -24.558664 0.024883 BFGS: 154 15:48:38 -24.606334 0.018799 BFGS: 155 15:48:38 -24.754803 0.000532 BFGS: 156 15:48:38 -24.750697 0.000011 BFGS: 157 15:48:38 -24.750783 0.000000 BFGS: 158 15:48:38 -24.750783 0.000000 BFGS: 159 15:48:38 -24.750782 0.000000 BFGS: 160 15:48:38 -24.750688 0.076471 BFGS: 161 15:48:38 -24.462453 0.037885 BFGS: 162 15:48:38 -24.186022 0.070433 BFGS: 163 15:48:38 -24.365013 0.025321 BFGS: 164 15:48:38 -24.317506 0.054766 BFGS: 165 15:48:38 -24.350045 0.050820 BFGS: 166 15:48:38 -24.635613 0.015034 BFGS: 167 15:48:38 -24.757498 0.077409 BFGS: 168 15:48:38 -24.655271 0.063459 BFGS: 169 15:48:38 -24.369346 0.048467 BFGS: 170 15:48:38 -24.492277 0.041780 BFGS: 171 15:48:38 -24.435268 0.040359 BFGS: 172 15:48:38 -24.463299 0.036879 BFGS: 173 15:48:38 -24.751446 0.076575 BFGS: 174 15:48:38 -24.556254 0.025189 BFGS: 175 15:48:38 -24.604305 0.019059 BFGS: 176 15:48:38 -24.754808 0.077038 BFGS: 177 15:48:38 -24.634029 0.015238 BFGS: 178 15:48:38 -24.653810 0.063263 BFGS: 179 15:48:38 -24.637885 0.014740 BFGS: 180 15:48:38 -24.640910 0.014349 BFGS: 181 15:48:38 -24.752357 0.000208 BFGS: 182 15:48:38 -24.750757 0.000003 BFGS: 183 15:48:38 -24.750783 0.000000 BFGS: 184 15:48:38 -24.750783 0.000000 BFGS: 185 15:48:38 -24.750783 0.000000 BFGS: 186 15:48:38 -24.750783 0.000000 BFGS: 187 15:48:38 -24.750688 0.076471 BFGS: 188 15:48:38 -24.462453 0.037885 BFGS: 189 15:48:38 -24.186023 0.070433 BFGS: 190 15:48:38 -24.365122 0.048983 BFGS: 191 15:48:38 -24.651043 0.013039 BFGS: 192 15:48:38 -24.756432 0.000747 BFGS: 193 15:48:38 -24.750700 0.000011 BFGS: 194 15:48:38 -24.750783 0.000000 BFGS: 195 15:48:38 -24.750783 0.000000 BFGS: 196 15:48:38 -24.750688 0.076471 BFGS: 197 15:48:38 -24.462558 0.036971 BFGS: 198 15:48:38 -24.555751 0.025253 BFGS: 199 15:48:38 -24.759028 0.001090 BFGS: 200 15:48:38 -24.750552 0.000031 BFGS: 201 15:48:38 -24.750782 0.000000 BFGS: 202 15:48:38 -24.750783 0.000000 BFGS: 203 15:48:38 -24.750782 0.000000 BFGS: 204 15:48:38 -24.750783 0.000000 BFGS: 205 15:48:38 -24.750688 0.076471 BFGS: 206 15:48:38 -24.462454 0.037885 BFGS: 207 15:48:38 -24.186023 0.070433 BFGS: 208 15:48:38 -24.365013 0.025321 BFGS: 209 15:48:38 -24.317506 0.054766 BFGS: 210 15:48:38 -24.350046 0.050819 BFGS: 211 15:48:38 -24.635614 0.015034 BFGS: 212 15:48:38 -24.757498 0.077409 BFGS: 213 15:48:38 -24.655271 0.063460 BFGS: 214 15:48:38 -24.369347 0.048466 BFGS: 215 15:48:38 -24.492382 0.033245 BFGS: 216 15:48:38 -24.765473 0.001941 BFGS: 217 15:48:38 -24.750247 0.000071 BFGS: 218 15:48:38 -24.750783 0.000000 BFGS: 219 15:48:38 -24.750783 0.000000 BFGS: 220 15:48:38 -24.750782 0.000000 BFGS: 221 15:48:38 -24.750783 0.000000 BFGS: 222 15:48:38 -24.750783 0.000000 BFGS: 223 15:48:38 -24.750783 0.000000 BFGS: 224 15:48:39 -24.750783 0.000000 BFGS: 225 15:48:39 -24.750783 0.000000 BFGS: 226 15:48:39 -24.750783 0.000000 BFGS: 227 15:48:39 -24.750783 0.000000 BFGS: 228 15:48:39 -24.750687 0.076471 BFGS: 229 15:48:39 -24.462558 0.036971 BFGS: 230 15:48:39 -24.555751 0.025253 BFGS: 231 15:48:39 -24.759028 0.001090 BFGS: 232 15:48:39 -24.750552 0.000031 BFGS: 233 15:48:39 -24.750687 0.076471 BFGS: 234 15:48:39 -24.750552 0.000031 BFGS: 235 15:48:39 -24.750456 0.076439 BFGS: 236 15:48:39 -24.750321 0.000061 BFGS: 237 15:48:39 -24.750226 0.076407 BFGS: 238 15:48:39 -24.749996 0.076375 BFGS: 239 15:48:39 -24.461882 0.037055 BFGS: 240 15:48:39 -24.555292 0.025312 BFGS: 241 15:48:39 -24.758974 0.077612 BFGS: 242 15:48:39 -24.605094 0.018958 BFGS: 243 15:48:39 -24.635173 0.015091 BFGS: 244 15:48:39 -24.753164 0.076812 BFGS: 245 15:48:39 -24.654486 0.012594 BFGS: 246 15:48:39 -24.668350 0.010795 BFGS: 247 15:48:39 -24.751881 0.000145 BFGS: 248 15:48:39 -24.750768 0.000002 BFGS: 249 15:48:39 -24.750783 0.000000 BFGS: 250 15:48:39 -24.750688 0.076471 BFGS: 251 15:48:39 -24.462453 0.037885 BFGS: 252 15:48:39 -24.186023 0.070433 BFGS: 253 15:48:39 -24.365122 0.048983 BFGS: 254 15:48:39 -24.651043 0.013039 BFGS: 255 15:48:39 -24.756432 0.000747 BFGS: 256 15:48:39 -24.750700 0.000011 BFGS: 257 15:48:39 -24.750783 0.000000 BFGS: 258 15:48:39 -24.750687 0.076471 BFGS: 259 15:48:39 -24.462558 0.036971 BFGS: 260 15:48:39 -24.555649 0.050128 BFGS: 261 15:48:39 -24.502029 0.032035 BFGS: 262 15:48:39 -24.522947 0.029404 BFGS: 263 15:48:39 -24.759123 0.001102 BFGS: 264 15:48:39 -24.750509 0.000036 BFGS: 265 15:48:39 -24.750687 0.076471 BFGS: 266 15:48:39 -24.750414 0.076433 BFGS: 267 15:48:39 -24.462291 0.037005 BFGS: 268 15:48:39 -24.555570 0.025276 BFGS: 269 15:48:39 -24.759045 0.001092 BFGS: 270 15:48:39 -24.750551 0.000031 BFGS: 271 15:48:39 -24.750783 0.000000 BFGS: 272 15:48:39 -24.750688 0.076471 BFGS: 273 15:48:39 -24.462559 0.036971 BFGS: 274 15:48:39 -24.555650 0.050128 BFGS: 275 15:48:39 -24.502029 0.032035 BFGS: 276 15:48:39 -24.522948 0.029404 BFGS: 277 15:48:39 -24.759124 0.001103 BFGS: 278 15:48:39 -24.750509 0.000036 BFGS: 279 15:48:39 -24.750783 0.000000 BFGS: 280 15:48:39 -24.750687 0.076471 BFGS: 281 15:48:39 -24.750782 0.000000 BFGS: 282 15:48:39 -24.750782 0.000000 BFGS: 283 15:48:39 -24.750782 0.000000 BFGS: 284 15:48:39 -24.750782 0.000000 BFGS: 285 15:48:39 -24.750782 0.000000 BFGS: 286 15:48:39 -24.750782 0.000000 BFGS: 287 15:48:39 -24.750782 0.000000 BFGS: 288 15:48:39 -24.750782 0.000000 BFGS: 289 15:48:39 -24.750782 0.000000 BFGS: 290 15:48:39 -24.750782 0.000000 BFGS: 291 15:48:39 -24.750687 0.076471 BFGS: 292 15:48:39 -24.750781 0.000000 BFGS: 293 15:48:39 -24.750781 0.000000 BFGS: 294 15:48:39 -24.750781 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15:48:39 -24.522948 0.029404 BFGS: 321 15:48:39 -24.759124 0.001103 BFGS: 322 15:48:40 -24.750508 0.000036 BFGS: 323 15:48:40 -24.750783 0.000000 BFGS: 324 15:48:40 -24.750782 0.000000 BFGS: 325 15:48:40 -24.750688 0.076471 BFGS: 326 15:48:40 -24.462558 0.036971 BFGS: 327 15:48:40 -24.555751 0.025253 BFGS: 328 15:48:40 -24.759028 0.001090 BFGS: 329 15:48:40 -24.750552 0.000031 BFGS: 330 15:48:40 -24.750783 0.000000 BFGS: 331 15:48:40 -24.750783 0.000000 BFGS: 332 15:48:40 -24.750782 0.000000 BFGS: 333 15:48:40 -24.750783 0.000000 BFGS: 334 15:48:40 -24.750783 0.000000 BFGS: 335 15:48:40 -24.750783 0.000000 BFGS: 336 15:48:40 -24.750783 0.000000 BFGS: 337 15:48:40 -24.750783 0.000000 BFGS: 338 15:48:40 -24.750783 0.000000 BFGS: 339 15:48:40 -24.750783 0.000000 BFGS: 340 15:48:40 -24.750783 0.000000 BFGS: 341 15:48:40 -24.750783 0.000000 BFGS: 342 15:48:40 -24.750688 0.076471 BFGS: 343 15:48:40 -24.462558 0.036971 BFGS: 344 15:48:40 -24.555751 0.025253 BFGS: 345 15:48:40 -24.759027 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-24.462557 0.036971 BFGS: 9959 15:50:16 -24.573522 0.022994 BFGS: 9960 15:50:17 -24.758274 0.000990 BFGS: 9961 15:50:17 -24.750591 0.000025 BFGS: 9962 15:50:17 -24.750783 0.000000 BFGS: 9963 15:50:17 -24.750717 0.058373 BFGS: 9964 15:50:17 -24.462559 0.036971 BFGS: 9965 15:50:17 -24.573452 0.034671 BFGS: 9966 15:50:17 -24.519695 0.029813 BFGS: 9967 15:50:17 -24.544552 0.026673 BFGS: 9968 15:50:17 -24.757771 0.000924 BFGS: 9969 15:50:17 -24.750508 0.058344 BFGS: 9970 15:50:17 -24.743267 0.000993 BFGS: 9971 15:50:17 -24.743389 0.000977 BFGS: 9972 15:50:17 -24.750787 0.000001 BFGS: 9973 15:50:17 -24.750783 0.000000 BFGS: 9974 15:50:17 -24.750783 0.000000 BFGS: 9975 15:50:17 -24.750783 0.000000 BFGS: 9976 15:50:17 -24.750783 0.000000 BFGS: 9977 15:50:17 -24.750782 0.000000 BFGS: 9978 15:50:17 -24.750783 0.000000 BFGS: 9979 15:50:17 -24.750783 0.000000 BFGS: 9980 15:50:17 -24.750783 0.000000 BFGS: 9981 15:50:17 -24.750717 0.058373 BFGS: 9982 15:50:17 -24.462558 0.036971 BFGS: 9983 15:50:17 -24.573522 0.022994 BFGS: 9984 15:50:17 -24.758273 0.000990 BFGS: 9985 15:50:17 -24.750591 0.000025 BFGS: 9986 15:50:17 -24.750783 0.000000 BFGS: 9987 15:50:17 -24.750783 0.000000 BFGS: 9988 15:50:17 -24.750783 0.000000 BFGS: 9989 15:50:17 -24.750783 0.000000 BFGS: 9990 15:50:17 -24.750783 0.000000 BFGS: 9991 15:50:17 -24.750783 0.000000 BFGS: 9992 15:50:17 -24.750783 0.000000 BFGS: 9993 15:50:17 -24.750783 0.000000 BFGS: 9994 15:50:17 -24.750783 0.000000 BFGS: 9995 15:50:17 -24.750783 0.000000 BFGS: 9996 15:50:17 -24.750783 0.000000 BFGS: 9997 15:50:17 -24.750717 0.058372 BFGS: 9998 15:50:17 -24.512260 0.030749 BFGS: 9999 15:50:17 -24.594037 0.020375 BFGS: 10000 15:50:17 -24.756240 0.000722 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 9.49041435078429e-06 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[6.858389529532592, -2.200722809950956e-30, 6.655622906101737e-30], [-2.4415677330118577e-30, 6.858389529532592, -8.322354654467664e-16], [-6.748424833882928e-30, -8.322354654467427e-16, 6.858389529532644]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-9.49041435e-06 -9.49041435e-06 -9.49041435e-06 -2.84173700e-21 -2.04722791e-35 -3.64260818e-51] energy per atom = -12.378120228063507 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0