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 11:44:13 -52.517180 26.3246 BFGS: 1 11:44:13 -51.236205 20.9835 BFGS: 2 11:44:13 -50.016354 18.8163 BFGS: 3 11:44:13 -48.853153 16.9024 BFGS: 4 11:44:13 -47.742856 15.2074 BFGS: 5 11:44:13 -46.681900 13.7027 BFGS: 6 11:44:13 -45.667053 12.3637 BFGS: 7 11:44:13 -44.695416 11.1696 BFGS: 8 11:44:13 -43.764303 10.1022 BFGS: 9 11:44:13 -42.871146 9.1466 BFGS: 10 11:44:13 -42.013701 8.2891 BFGS: 11 11:44:13 -41.189933 7.5182 BFGS: 12 11:44:13 -40.397809 6.8241 BFGS: 13 11:44:13 -39.635576 6.1980 BFGS: 14 11:44:13 -38.901574 5.6323 BFGS: 15 11:44:13 -38.194268 5.1204 BFGS: 16 11:44:13 -37.512281 4.6562 BFGS: 17 11:44:13 -36.854226 4.2349 BFGS: 18 11:44:13 -36.218759 3.8523 BFGS: 19 11:44:13 -35.604863 3.5041 BFGS: 20 11:44:13 -35.011430 3.1868 BFGS: 21 11:44:13 -34.437474 3.0565 BFGS: 22 11:44:13 -33.882055 2.7735 BFGS: 23 11:44:13 -33.344230 2.5152 BFGS: 24 11:44:13 -32.823216 2.2792 BFGS: 25 11:44:13 -32.318231 2.0633 BFGS: 26 11:44:13 -31.828560 1.8657 BFGS: 27 11:44:13 -31.353498 1.6846 BFGS: 28 11:44:13 -30.892416 1.5186 BFGS: 29 11:44:13 -30.444691 1.3663 BFGS: 30 11:44:13 -30.009763 1.2264 BFGS: 31 11:44:13 -29.587087 1.0979 BFGS: 32 11:44:13 -29.176218 0.9796 BFGS: 33 11:44:13 -28.776524 0.8709 BFGS: 34 11:44:13 -28.387634 0.7709 BFGS: 35 11:44:13 -28.009370 0.6782 BFGS: 36 11:44:13 -27.640756 0.5934 BFGS: 37 11:44:13 -27.281732 0.4259 BFGS: 38 11:44:13 -26.931942 0.3554 BFGS: 39 11:44:13 -26.591011 0.2904 BFGS: 40 11:44:13 -26.258609 0.2306 BFGS: 41 11:44:13 -25.934359 0.2583 BFGS: 42 11:44:13 -25.618136 0.1248 BFGS: 43 11:44:13 -25.329593 0.0809 BFGS: 44 11:44:13 -25.027809 0.0376 BFGS: 45 11:44:13 -24.771620 0.0794 BFGS: 46 11:44:13 -24.483005 0.0344 BFGS: 47 11:44:13 -24.569532 0.0520 BFGS: 48 11:44:13 -24.517444 0.0301 BFGS: 49 11:44:13 -24.536558 0.0277 BFGS: 50 11:44:13 -24.758120 0.0010 BFGS: 51 11:44:13 -24.750460 0.0764 BFGS: 52 11:44:13 -24.742898 0.0010 BFGS: 53 11:44:13 -24.742906 0.0754 BFGS: 54 11:44:13 -24.742900 0.0010 BFGS: 55 11:44:13 -24.742806 0.0754 BFGS: 56 11:44:13 -24.742900 0.0010 BFGS: 57 11:44:13 -24.742900 0.0010 BFGS: 58 11:44:13 -24.742900 0.0010 BFGS: 59 11:44:13 -24.742900 0.0010 BFGS: 60 11:44:13 -24.742900 0.0010 BFGS: 61 11:44:13 -24.742900 0.0010 BFGS: 62 11:44:13 -24.742900 0.0010 BFGS: 63 11:44:13 -24.742900 0.0010 BFGS: 64 11:44:13 -24.742900 0.0010 BFGS: 65 11:44:13 -24.742900 0.0010 BFGS: 66 11:44:13 -24.742805 0.0754 BFGS: 67 11:44:13 -24.742899 0.0010 BFGS: 68 11:44:13 -24.742899 0.0010 BFGS: 69 11:44:13 -24.742899 0.0010 BFGS: 70 11:44:13 -24.742899 0.0010 BFGS: 71 11:44:13 -24.742899 0.0010 BFGS: 72 11:44:13 -24.742803 0.0754 BFGS: 73 11:44:14 -24.742802 0.0754 BFGS: 74 11:44:14 -24.454852 0.0379 BFGS: 75 11:44:14 -24.550520 0.0259 BFGS: 76 11:44:14 -24.759524 0.0012 BFGS: 77 11:44:14 -24.750532 0.0000 BFGS: 78 11:44:14 -24.750783 0.0000 BFGS: 79 11:44:14 -24.750688 0.0765 BFGS: 80 11:44:14 -24.462558 0.0370 BFGS: 81 11:44:14 -24.555751 0.0253 BFGS: 82 11:44:14 -24.759027 0.0011 BFGS: 83 11:44:14 -24.750456 0.0764 BFGS: 84 11:44:14 -24.741960 0.0012 BFGS: 85 11:44:14 -24.741993 0.0753 BFGS: 86 11:44:14 -24.741962 0.0012 BFGS: 87 11:44:14 -24.741868 0.0753 BFGS: 88 11:44:14 -24.741962 0.0012 BFGS: 89 11:44:14 -24.741866 0.0753 BFGS: 90 11:44:14 -24.741960 0.0012 BFGS: 91 11:44:14 -24.741960 0.0012 BFGS: 92 11:44:14 -24.741960 0.0012 BFGS: 93 11:44:14 -24.741960 0.0012 BFGS: 94 11:44:14 -24.741960 0.0012 BFGS: 95 11:44:14 -24.741865 0.0753 BFGS: 96 11:44:14 -24.741958 0.0012 BFGS: 97 11:44:14 -24.741863 0.0753 BFGS: 98 11:44:14 -24.741956 0.0012 BFGS: 99 11:44:14 -24.741861 0.0753 BFGS: 100 11:44:14 -24.741955 0.0012 BFGS: 101 11:44:14 -24.741955 0.0012 BFGS: 102 11:44:14 -24.741955 0.0012 BFGS: 103 11:44:14 -24.741955 0.0012 BFGS: 104 11:44:14 -24.741955 0.0012 BFGS: 105 11:44:14 -24.741859 0.0753 BFGS: 106 11:44:14 -24.741953 0.0012 BFGS: 107 11:44:14 -24.741953 0.0012 BFGS: 108 11:44:14 -24.741953 0.0012 BFGS: 109 11:44:14 -24.741953 0.0012 BFGS: 110 11:44:14 -24.741858 0.0753 BFGS: 111 11:44:14 -24.741951 0.0012 BFGS: 112 11:44:14 -24.741951 0.0012 BFGS: 113 11:44:14 -24.741951 0.0012 BFGS: 114 11:44:14 -24.741856 0.0753 BFGS: 115 11:44:14 -24.741854 0.0753 BFGS: 116 11:44:14 -24.453926 0.0380 BFGS: 117 11:44:14 -24.549891 0.0260 BFGS: 118 11:44:14 -24.759583 0.0012 BFGS: 119 11:44:14 -24.750529 0.0000 BFGS: 120 11:44:14 -24.750783 0.0000 BFGS: 121 11:44:14 -24.750783 0.0000 BFGS: 122 11:44:14 -24.750783 0.0000 BFGS: 123 11:44:14 -24.750783 0.0000 BFGS: 124 11:44:14 -24.750783 0.0000 BFGS: 125 11:44:14 -24.750783 0.0000 BFGS: 126 11:44:14 -24.750783 0.0000 BFGS: 127 11:44:14 -24.750783 0.0000 BFGS: 128 11:44:14 -24.750783 0.0000 BFGS: 129 11:44:14 -24.750783 0.0000 BFGS: 130 11:44:14 -24.750783 0.0000 BFGS: 131 11:44:14 -24.750783 0.0000 BFGS: 132 11:44:14 -24.750783 0.0000 BFGS: 133 11:44:14 -24.750783 0.0000 BFGS: 134 11:44:14 -24.750783 0.0000 BFGS: 135 11:44:14 -24.750687 0.0765 BFGS: 136 11:44:14 -24.462558 0.0370 BFGS: 137 11:44:14 -24.555751 0.0253 BFGS: 138 11:44:14 -24.758932 0.0776 BFGS: 139 11:44:14 -24.605248 0.0567 BFGS: 140 11:44:14 -24.320481 0.0544 BFGS: 141 11:44:14 -24.459101 0.0374 BFGS: 142 11:44:14 -24.747151 0.0760 BFGS: 143 11:44:14 -24.553405 0.0256 BFGS: 144 11:44:14 -24.601898 0.0194 BFGS: 145 11:44:14 -24.755027 0.0006 BFGS: 146 11:44:14 -24.750594 0.0765 BFGS: 147 11:44:14 -24.746322 0.0006 BFGS: 148 11:44:14 -24.746356 0.0006 BFGS: 149 11:44:14 -24.750791 0.0000 BFGS: 150 11:44:14 -24.750783 0.0000 BFGS: 151 11:44:14 -24.750688 0.0765 BFGS: 152 11:44:14 -24.462558 0.0370 BFGS: 153 11:44:14 -24.555751 0.0253 BFGS: 154 11:44:14 -24.758932 0.0776 BFGS: 155 11:44:14 -24.605348 0.0189 BFGS: 156 11:44:14 -24.635330 0.0151 BFGS: 157 11:44:14 -24.753252 0.0003 BFGS: 158 11:44:14 -24.750740 0.0000 BFGS: 159 11:44:14 -24.750688 0.0765 BFGS: 160 11:44:14 -24.750740 0.0000 BFGS: 161 11:44:14 -24.750740 0.0000 BFGS: 162 11:44:14 -24.750740 0.0000 BFGS: 163 11:44:14 -24.750645 0.0765 BFGS: 164 11:44:14 -24.750602 0.0765 BFGS: 165 11:44:14 -24.462474 0.0370 BFGS: 166 11:44:14 -24.555694 0.0253 BFGS: 167 11:44:14 -24.759034 0.0011 BFGS: 168 11:44:14 -24.750551 0.0000 BFGS: 169 11:44:14 -24.750783 0.0000 BFGS: 170 11:44:15 -24.750783 0.0000 BFGS: 171 11:44:15 -24.750783 0.0000 BFGS: 172 11:44:15 -24.750783 0.0000 BFGS: 173 11:44:15 -24.750688 0.0765 BFGS: 174 11:44:15 -24.462558 0.0370 BFGS: 175 11:44:15 -24.555751 0.0253 BFGS: 176 11:44:15 -24.759027 0.0011 BFGS: 177 11:44:15 -24.750552 0.0000 BFGS: 178 11:44:15 -24.750783 0.0000 BFGS: 179 11:44:15 -24.750783 0.0000 BFGS: 180 11:44:15 -24.750783 0.0000 BFGS: 181 11:44:15 -24.750783 0.0000 BFGS: 182 11:44:15 -24.750687 0.0765 BFGS: 183 11:44:15 -24.462558 0.0370 BFGS: 184 11:44:15 -24.555751 0.0253 BFGS: 185 11:44:15 -24.759027 0.0011 BFGS: 186 11:44:15 -24.750552 0.0000 BFGS: 187 11:44:15 -24.750783 0.0000 BFGS: 188 11:44:15 -24.750783 0.0000 BFGS: 189 11:44:15 -24.750783 0.0000 BFGS: 190 11:44:15 -24.750783 0.0000 BFGS: 191 11:44:15 -24.750687 0.0765 BFGS: 192 11:44:15 -24.462558 0.0370 BFGS: 193 11:44:15 -24.555649 0.0501 BFGS: 194 11:44:15 -24.501925 0.0430 BFGS: 195 11:44:15 -24.219535 0.0665 BFGS: 196 11:44:15 -24.390224 0.0459 BFGS: 197 11:44:15 -24.676642 0.0664 BFGS: 198 11:44:15 -24.506590 0.0315 BFGS: 199 11:44:15 -24.561061 0.0246 BFGS: 200 11:44:15 -24.757406 0.0774 BFGS: 201 11:44:15 -24.608123 0.0186 BFGS: 202 11:44:15 -24.636889 0.0149 BFGS: 203 11:44:15 -24.753151 0.0003 BFGS: 204 11:44:15 -24.750742 0.0000 BFGS: 205 11:44:15 -24.750783 0.0000 BFGS: 206 11:44:15 -24.750783 0.0000 BFGS: 207 11:44:15 -24.750783 0.0000 BFGS: 208 11:44:15 -24.750783 0.0000 BFGS: 209 11:44:15 -24.750783 0.0000 BFGS: 210 11:44:15 -24.750687 0.0765 BFGS: 211 11:44:15 -24.462453 0.0379 BFGS: 212 11:44:15 -24.186022 0.0704 BFGS: 213 11:44:15 -24.365121 0.0490 BFGS: 214 11:44:15 -24.651042 0.0130 BFGS: 215 11:44:15 -24.756432 0.0007 BFGS: 216 11:44:15 -24.750700 0.0000 BFGS: 217 11:44:15 -24.750783 0.0000 BFGS: 218 11:44:15 -24.750783 0.0000 BFGS: 219 11:44:15 -24.750783 0.0000 BFGS: 220 11:44:15 -24.750783 0.0000 BFGS: 221 11:44:15 -24.750783 0.0000 BFGS: 222 11:44:15 -24.750783 0.0000 BFGS: 223 11:44:15 -24.750783 0.0000 BFGS: 224 11:44:15 -24.750783 0.0000 BFGS: 225 11:44:15 -24.750783 0.0000 BFGS: 226 11:44:15 -24.750783 0.0000 BFGS: 227 11:44:15 -24.750688 0.0765 BFGS: 228 11:44:15 -24.462559 0.0370 BFGS: 229 11:44:15 -24.555751 0.0253 BFGS: 230 11:44:15 -24.758993 0.0359 BFGS: 231 11:44:15 -24.639293 0.0146 BFGS: 232 11:44:15 -24.673722 0.0101 BFGS: 233 11:44:15 -24.752008 0.0002 BFGS: 234 11:44:15 -24.750768 0.0000 BFGS: 235 11:44:15 -24.750783 0.0000 BFGS: 236 11:44:15 -24.750716 0.0584 BFGS: 237 11:44:15 -24.462519 0.0028 BFGS: 238 11:44:15 -24.475624 0.0353 BFGS: 239 11:44:15 -24.489834 0.0336 BFGS: 240 11:44:15 -24.761455 0.0014 BFGS: 241 11:44:15 -24.750384 0.0001 BFGS: 242 11:44:15 -24.750783 0.0000 BFGS: 243 11:44:15 -24.750716 0.0584 BFGS: 244 11:44:15 -24.750782 0.0000 BFGS: 245 11:44:15 -24.750782 0.0000 BFGS: 246 11:44:15 -24.750747 0.0348 BFGS: 247 11:44:15 -24.750782 0.0000 BFGS: 248 11:44:15 -24.750716 0.0584 BFGS: 249 11:44:15 -24.750746 0.0348 BFGS: 250 11:44:15 -24.750780 0.0000 BFGS: 251 11:44:15 -24.750714 0.0584 BFGS: 252 11:44:15 -24.750779 0.0000 BFGS: 253 11:44:15 -24.750779 0.0000 BFGS: 254 11:44:15 -24.750779 0.0000 BFGS: 255 11:44:15 -24.750779 0.0000 BFGS: 256 11:44:15 -24.750779 0.0000 BFGS: 257 11:44:15 -24.750744 0.0348 BFGS: 258 11:44:15 -24.750778 0.0000 BFGS: 259 11:44:15 -24.750711 0.0584 BFGS: 260 11:44:15 -24.750741 0.0348 BFGS: 261 11:44:15 -24.750774 0.0000 BFGS: 262 11:44:15 -24.750774 0.0000 BFGS: 263 11:44:15 -24.750774 0.0000 BFGS: 264 11:44:15 -24.750774 0.0000 BFGS: 265 11:44:15 -24.750774 0.0000 BFGS: 266 11:44:15 -24.750774 0.0000 BFGS: 267 11:44:16 -24.750774 0.0000 BFGS: 268 11:44:16 -24.750774 0.0000 BFGS: 269 11:44:16 -24.750774 0.0000 BFGS: 270 11:44:16 -24.750774 0.0000 BFGS: 271 11:44:16 -24.750774 0.0000 BFGS: 272 11:44:16 -24.750774 0.0000 BFGS: 273 11:44:16 -24.750774 0.0000 BFGS: 274 11:44:16 -24.750774 0.0000 BFGS: 275 11:44:16 -24.750774 0.0000 BFGS: 276 11:44:16 -24.750774 0.0000 BFGS: 277 11:44:16 -24.750774 0.0000 BFGS: 278 11:44:16 -24.750774 0.0000 BFGS: 279 11:44:16 -24.750774 0.0000 BFGS: 280 11:44:16 -24.750774 0.0000 BFGS: 281 11:44:16 -24.750774 0.0000 BFGS: 282 11:44:16 -24.750774 0.0000 BFGS: 283 11:44:16 -24.750739 0.0348 BFGS: 284 11:44:16 -24.750737 0.0348 BFGS: 285 11:44:16 -24.533811 0.0295 BFGS: 286 11:44:16 -24.250579 0.0064 BFGS: 287 11:44:16 -24.300899 0.0568 BFGS: 288 11:44:16 -24.357810 0.0499 BFGS: 289 11:44:16 -24.643556 0.0140 BFGS: 290 11:44:16 -24.756971 0.0008 BFGS: 291 11:44:16 -24.750619 0.0584 BFGS: 292 11:44:16 -24.744315 0.0009 BFGS: 293 11:44:16 -24.744407 0.0008 BFGS: 294 11:44:16 -24.750706 0.0584 BFGS: 295 11:44:16 -24.744462 0.0339 BFGS: 296 11:44:16 -24.735777 0.0020 BFGS: 297 11:44:16 -24.736222 0.0328 BFGS: 298 11:44:16 -24.735804 0.0020 BFGS: 299 11:44:16 -24.735830 0.0020 BFGS: 300 11:44:16 -24.750918 0.0584 BFGS: 301 11:44:16 -24.736325 0.0019 BFGS: 302 11:44:16 -24.736788 0.0018 BFGS: 303 11:44:16 -24.750776 0.0348 BFGS: 304 11:44:16 -24.737427 0.0566 BFGS: 305 11:44:16 -24.702966 0.0063 BFGS: 306 11:44:16 -24.706346 0.0524 BFGS: 307 11:44:16 -24.703335 0.0062 BFGS: 308 11:44:16 -24.703627 0.0285 BFGS: 309 11:44:16 -24.703394 0.0062 BFGS: 310 11:44:16 -24.703375 0.0520 BFGS: 311 11:44:16 -24.703399 0.0062 BFGS: 312 11:44:16 -24.703404 0.0062 BFGS: 313 11:44:16 -24.746311 0.0342 BFGS: 314 11:44:16 -24.710008 0.0054 BFGS: 315 11:44:16 -24.714861 0.0535 BFGS: 316 11:44:16 -24.710456 0.0053 BFGS: 317 11:44:16 -24.710859 0.0053 BFGS: 318 11:44:16 -24.750952 0.0348 BFGS: 319 11:44:16 -24.716044 0.0537 BFGS: 320 11:44:16 -24.617370 0.0174 BFGS: 321 11:44:16 -24.641452 0.0143 BFGS: 322 11:44:16 -24.752788 0.0587 BFGS: 323 11:44:16 -24.663183 0.0115 BFGS: 324 11:44:16 -24.677803 0.0096 BFGS: 325 11:44:16 -24.751735 0.0001 BFGS: 326 11:44:16 -24.750737 0.0348 BFGS: 327 11:44:16 -24.749806 0.0001 BFGS: 328 11:44:16 -24.749743 0.0582 BFGS: 329 11:44:16 -24.749806 0.0001 BFGS: 330 11:44:16 -24.749740 0.0582 BFGS: 331 11:44:16 -24.749802 0.0001 BFGS: 332 11:44:16 -24.749736 0.0582 BFGS: 333 11:44:16 -24.749764 0.0347 BFGS: 334 11:44:16 -24.749794 0.0001 BFGS: 335 11:44:16 -24.749759 0.0347 BFGS: 336 11:44:16 -24.749788 0.0001 BFGS: 337 11:44:16 -24.749722 0.0582 BFGS: 338 11:44:16 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9938 11:45:54 -24.484703 0.0342 BFGS: 9939 11:45:54 -24.484688 0.0000 BFGS: 9940 11:45:54 -24.484654 0.0231 BFGS: 9941 11:45:54 -24.484711 0.0342 BFGS: 9942 11:45:54 -24.484720 0.0342 BFGS: 9943 11:45:54 -24.767232 0.0022 BFGS: 9944 11:45:54 -24.750097 0.0583 BFGS: 9945 11:45:54 -24.732424 0.0323 BFGS: 9946 11:45:54 -24.710369 0.0529 BFGS: 9947 11:45:54 -24.653977 0.0127 BFGS: 9948 11:45:54 -24.664821 0.0234 BFGS: 9949 11:45:54 -24.657802 0.0122 BFGS: 9950 11:45:54 -24.660217 0.0119 BFGS: 9951 11:45:54 -24.751776 0.0349 BFGS: 9952 11:45:54 -24.683358 0.0088 BFGS: 9953 11:45:54 -24.697122 0.0276 BFGS: 9954 11:45:54 -24.686665 0.0262 BFGS: 9955 11:45:54 -24.490405 0.0335 BFGS: 9956 11:45:54 -24.600074 0.0196 BFGS: 9957 11:45:54 -24.756499 0.0008 BFGS: 9958 11:45:54 -24.750591 0.0584 BFGS: 9959 11:45:54 -24.744647 0.0756 BFGS: 9960 11:45:54 -24.718881 0.0042 BFGS: 9961 11:45:54 -24.720205 0.0307 BFGS: 9962 11:45:54 -24.719044 0.0042 BFGS: 9963 11:45:54 -24.719188 0.0042 BFGS: 9964 11:45:54 -24.751021 0.0000 BFGS: 9965 11:45:54 -24.750781 0.0000 BFGS: 9966 11:45:54 -24.750748 0.0348 BFGS: 9967 11:45:54 -24.750747 0.0348 BFGS: 9968 11:45:54 -24.561680 0.0245 BFGS: 9969 11:45:54 -24.639471 0.0145 BFGS: 9970 11:45:54 -24.753764 0.0588 BFGS: 9971 11:45:54 -24.662057 0.0116 BFGS: 9972 11:45:54 -24.677149 0.0097 BFGS: 9973 11:45:54 -24.751676 0.0585 BFGS: 9974 11:45:54 -24.687616 0.0498 BFGS: 9975 11:45:54 -24.400920 0.0446 BFGS: 9976 11:45:54 -24.535467 0.0065 BFGS: 9977 11:45:54 -24.518246 0.0043 BFGS: 9978 11:45:54 -24.484834 0.0000 BFGS: 9979 11:45:54 -24.484608 0.0000 BFGS: 9980 11:45:54 -24.484606 0.0000 BFGS: 9981 11:45:54 -24.484644 0.0342 BFGS: 9982 11:45:54 -24.773391 0.0030 BFGS: 9983 11:45:54 -24.749883 0.0347 BFGS: 9984 11:45:54 -24.724243 0.0312 BFGS: 9985 11:45:54 -24.493268 0.0331 BFGS: 9986 11:45:54 -24.611558 0.0397 BFGS: 9987 11:45:54 -24.546936 0.0080 BFGS: 9988 11:45:54 -24.530648 0.0468 BFGS: 9989 11:45:54 -24.511222 0.0309 BFGS: 9990 11:45:54 -24.518875 0.0453 BFGS: 9991 11:45:54 -24.514366 0.0305 BFGS: 9992 11:45:55 -24.516222 0.0303 BFGS: 9993 11:45:55 -24.758776 0.0359 BFGS: 9994 11:45:55 -24.626581 0.0183 BFGS: 9995 11:45:55 -24.489865 0.0238 BFGS: 9996 11:45:55 -24.207720 0.0679 BFGS: 9997 11:45:55 -24.416094 0.0427 BFGS: 9998 11:45:55 -24.703154 0.0519 BFGS: 9999 11:45:55 -24.544831 0.0077 BFGS: 10000 11:45:55 -24.517418 0.0042 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 5.406757831382956e-05 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[6.925185548104003, 1.1823351595260762e-29, 1.3249926307658004e-30], [4.691963323907916e-30, 6.925185548104051, -1.6122682435731977e-16], [-1.5742643442428454e-29, -1.6122682435730086e-16, 6.925185548103984]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-5.40675783e-05 -5.40675783e-05 -5.40675783e-05 1.53780480e-21 -1.17129005e-36 -2.13445278e-51] energy per atom = -12.258708844753594 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0