element(s): ['Ca', 'O'] AFLOW prototype label: AB2_tI6_139_a_e Parameter names: ['a', 'c/a', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.2956', '2.1117247', '0.39074146'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'O'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.39074146]] spacegroup = 139 cell = [[3.2956, 0, 0], [0, 3.2956, 0], [0, 0, 6.9594]] ========================================= Step Time Energy fmax BFGS: 0 13:13:47 -29.850587 6.920142 BFGS: 1 13:13:47 -31.984900 11.823993 BFGS: 2 13:13:47 -34.604058 11.850778 BFGS: 3 13:13:47 -37.057107 9.856397 BFGS: 4 13:13:47 -38.659706 7.775216 BFGS: 5 13:13:47 -39.649953 6.434479 BFGS: 6 13:13:47 -40.273635 5.697295 BFGS: 7 13:13:47 -40.689035 4.995956 BFGS: 8 13:13:48 -40.979448 4.491000 BFGS: 9 13:13:48 -41.168245 3.935882 BFGS: 10 13:13:48 -41.299161 3.491646 BFGS: 11 13:13:48 -41.380040 3.095890 BFGS: 12 13:13:48 -41.419800 2.742608 BFGS: 13 13:13:48 -41.428788 2.427312 BFGS: 14 13:13:48 -41.417173 2.145370 BFGS: 15 13:13:48 -41.384833 1.894111 BFGS: 16 13:13:48 -41.338097 1.638967 BFGS: 17 13:13:48 -41.279142 1.441326 BFGS: 18 13:13:49 -41.210017 1.267271 BFGS: 19 13:13:49 -41.131868 1.115372 BFGS: 20 13:13:49 -41.048545 0.982979 BFGS: 21 13:13:49 -40.959178 0.870004 BFGS: 22 13:13:49 -40.868061 0.772840 BFGS: 23 13:13:49 -40.772313 0.691585 BFGS: 24 13:13:49 -40.678423 0.645133 BFGS: 25 13:13:49 -40.584706 0.674210 BFGS: 26 13:13:49 -40.485708 0.694535 BFGS: 27 13:13:49 -40.394799 0.707963 BFGS: 28 13:13:49 -40.303509 0.715710 BFGS: 29 13:13:49 -40.217877 0.717695 BFGS: 30 13:13:49 -40.132732 0.715295 BFGS: 31 13:13:49 -40.053711 0.709447 BFGS: 32 13:13:49 -39.978209 0.700586 BFGS: 33 13:13:49 -39.906223 0.689236 BFGS: 34 13:13:49 -39.837759 0.675814 BFGS: 35 13:13:49 -39.772666 0.660637 BFGS: 36 13:13:49 -39.708706 0.643665 BFGS: 37 13:13:49 -39.649802 0.625737 BFGS: 38 13:13:49 -39.593706 0.606546 BFGS: 39 13:13:49 -39.540220 0.586176 BFGS: 40 13:13:49 -39.489165 0.615314 BFGS: 41 13:13:49 -39.440367 0.658201 BFGS: 42 13:13:49 -39.391051 0.699382 BFGS: 43 13:13:49 -39.344876 0.738874 BFGS: 44 13:13:49 -39.299766 0.776861 BFGS: 45 13:13:49 -39.257838 0.850071 BFGS: 46 13:13:49 -39.221578 0.887511 BFGS: 47 13:13:49 -39.186744 0.923530 BFGS: 48 13:13:49 -39.153700 0.919725 BFGS: 49 13:13:49 -39.121165 0.991727 BFGS: 50 13:13:49 -39.093931 1.024895 BFGS: 51 13:13:49 -39.067648 1.056671 BFGS: 52 13:13:49 -39.042270 1.087146 BFGS: 53 13:13:49 -39.017755 1.116407 BFGS: 54 13:13:49 -38.993400 1.144516 BFGS: 55 13:13:49 -38.970535 1.171532 BFGS: 56 13:13:49 -38.948463 1.197519 BFGS: 57 13:13:49 -38.927135 1.222515 BFGS: 58 13:13:49 -38.906537 1.246566 BFGS: 59 13:13:49 -38.886668 1.269715 BFGS: 60 13:13:50 -38.867507 1.291993 BFGS: 61 13:13:50 -38.849034 1.313436 BFGS: 62 13:13:50 -38.831219 1.334074 BFGS: 63 13:13:50 -38.814068 1.353938 BFGS: 64 13:13:50 -38.797557 1.373054 BFGS: 65 13:13:50 -38.781677 1.391448 BFGS: 66 13:13:50 -38.766441 1.409150 BFGS: 67 13:13:50 -38.750804 1.425878 BFGS: 68 13:13:50 -38.736780 1.442256 BFGS: 69 13:13:50 -38.723382 1.458008 BFGS: 70 13:13:50 -38.706870 1.472735 BFGS: 71 13:13:50 -38.694626 1.487283 BFGS: 72 13:13:50 -38.683007 1.501267 BFGS: 73 13:13:50 -38.670690 1.514556 BFGS: 74 13:13:50 -38.660299 1.527469 BFGS: 75 13:13:50 -38.650538 1.539867 BFGS: 76 13:13:50 -38.641417 1.551765 BFGS: 77 13:13:50 -38.632936 1.563179 BFGS: 78 13:13:50 -38.625109 1.574122 BFGS: 79 13:13:50 -38.615214 1.583617 BFGS: 80 13:13:50 -38.608643 1.593658 BFGS: 81 13:13:50 -38.602733 1.603265 BFGS: 82 13:13:50 -38.597500 1.612449 BFGS: 83 13:13:50 -38.592940 1.621221 BFGS: 84 13:13:50 -38.589069 1.629590 BFGS: 85 13:13:50 -38.585929 1.637569 BFGS: 86 13:13:50 -38.582160 1.645092 BFGS: 87 13:13:50 -38.580394 1.652324 BFGS: 88 13:13:50 -38.579358 1.659190 BFGS: 89 13:13:50 -38.579054 1.665697 BFGS: 90 13:13:50 -38.579518 1.671853 BFGS: 91 13:13:50 -38.580754 1.677671 BFGS: 92 13:13:50 -38.582713 1.683143 BFGS: 93 13:13:50 -38.585484 1.688288 BFGS: 94 13:13:50 -38.586394 1.692494 BFGS: 95 13:13:50 -38.590675 1.696996 BFGS: 96 13:13:50 -38.595778 1.701185 BFGS: 97 13:13:50 -38.601700 1.705061 BFGS: 98 13:13:50 -38.608091 1.708628 BFGS: 99 13:13:50 -38.615680 1.711897 BFGS: 100 13:13:50 -38.624087 1.714863 BFGS: 101 13:13:50 -38.633354 1.717529 BFGS: 102 13:13:50 -38.643161 1.757689 BFGS: 103 13:13:50 -38.658494 1.760490 BFGS: 104 13:13:50 -38.674714 1.762967 BFGS: 105 13:13:50 -38.691917 1.765130 BFGS: 106 13:13:50 -38.710018 1.787107 BFGS: 107 13:13:50 -38.729037 1.811099 BFGS: 108 13:13:50 -38.749056 1.834152 BFGS: 109 13:13:50 -38.770007 1.856281 BFGS: 110 13:13:50 -38.791924 1.877489 BFGS: 111 13:13:50 -38.814790 1.897781 BFGS: 112 13:13:50 -38.838651 1.917159 BFGS: 113 13:13:50 -38.863518 1.935623 BFGS: 114 13:13:50 -38.889351 1.953181 BFGS: 115 13:13:50 -38.916178 1.969834 BFGS: 116 13:13:50 -38.944010 1.985582 BFGS: 117 13:13:50 -38.972835 2.000422 BFGS: 118 13:13:50 -39.002674 2.014357 BFGS: 119 13:13:50 -39.033521 2.027381 BFGS: 120 13:13:50 -39.065379 2.039494 BFGS: 121 13:13:50 -39.098250 2.050694 BFGS: 122 13:13:50 -39.132147 2.060972 BFGS: 123 13:13:50 -39.167054 2.070328 BFGS: 124 13:13:50 -39.202975 2.078752 BFGS: 125 13:13:50 -39.238540 2.086975 BFGS: 126 13:13:50 -39.276423 2.093451 BFGS: 127 13:13:50 -39.315332 2.098971 BFGS: 128 13:13:50 -39.355268 2.103529 BFGS: 129 13:13:50 -39.396183 2.107119 BFGS: 130 13:13:50 -39.438110 2.109715 BFGS: 131 13:13:50 -39.481016 2.111309 BFGS: 132 13:13:51 -39.524952 2.111877 BFGS: 133 13:13:51 -39.569843 2.111413 BFGS: 134 13:13:51 -39.614663 2.110237 BFGS: 135 13:13:51 -39.659357 2.107119 BFGS: 136 13:13:51 -39.706962 2.103412 BFGS: 137 13:13:51 -39.755516 2.098572 BFGS: 138 13:13:51 -39.806334 2.092575 BFGS: 139 13:13:51 -39.856733 2.085484 BFGS: 140 13:13:51 -39.908033 2.077160 BFGS: 141 13:13:51 -39.960191 2.067580 BFGS: 142 13:13:51 -40.013214 2.056694 BFGS: 143 13:13:51 -40.067040 2.044468 BFGS: 144 13:13:51 -40.121679 2.030854 BFGS: 145 13:13:51 -40.177077 2.015809 BFGS: 146 13:13:51 -40.233210 1.999274 BFGS: 147 13:13:51 -40.290043 1.981197 BFGS: 148 13:13:51 -40.347556 1.961514 BFGS: 149 13:13:51 -40.405673 1.940160 BFGS: 150 13:13:51 -40.464365 1.917064 BFGS: 151 13:13:51 -40.523602 1.892141 BFGS: 152 13:13:51 -40.583302 1.865312 BFGS: 153 13:13:51 -40.643441 1.836478 BFGS: 154 13:13:51 -40.705309 1.805314 BFGS: 155 13:13:51 -40.768242 1.772183 BFGS: 156 13:13:51 -40.829351 1.737107 BFGS: 157 13:13:51 -40.890644 1.699509 BFGS: 158 13:13:51 -40.952024 1.659241 BFGS: 159 13:13:51 -41.013400 1.616141 BFGS: 160 13:13:51 -41.074685 1.570022 BFGS: 161 13:13:51 -41.134790 1.521090 BFGS: 162 13:13:51 -41.196895 1.468327 BFGS: 163 13:13:51 -41.257332 1.411959 BFGS: 164 13:13:51 -41.317264 1.351501 BFGS: 165 13:13:51 -41.376632 1.286566 BFGS: 166 13:13:51 -41.435329 1.216701 BFGS: 167 13:13:51 -41.493195 1.141354 BFGS: 168 13:13:51 -41.550154 1.059820 BFGS: 169 13:13:51 -41.606114 0.971191 BFGS: 170 13:13:51 -41.660990 0.874250 BFGS: 171 13:13:51 -41.714714 0.767267 BFGS: 172 13:13:51 -41.768716 0.647316 BFGS: 173 13:13:51 -41.823302 0.511644 BFGS: 174 13:13:51 -41.875492 0.347267 BFGS: 175 13:13:51 -41.934518 0.122427 BFGS: 176 13:13:51 -41.939656 0.083383 BFGS: 177 13:13:51 -41.957806 0.070566 BFGS: 178 13:13:52 -41.977315 0.173851 BFGS: 179 13:13:52 -42.000119 0.237047 BFGS: 180 13:13:52 -42.028503 0.262197 BFGS: 181 13:13:52 -42.057882 0.259324 BFGS: 182 13:13:52 -42.092986 0.223282 BFGS: 183 13:13:52 -42.130227 0.147712 BFGS: 184 13:13:52 -42.158235 0.036571 BFGS: 185 13:13:52 -42.154412 0.010582 BFGS: 186 13:13:52 -42.148588 0.001015 BFGS: 187 13:13:52 -42.148236 0.000133 BFGS: 188 13:13:52 -42.148218 0.000001 BFGS: 189 13:13:52 -42.148219 0.000000 BFGS: 190 13:13:52 -42.148219 0.000000 BFGS: 191 13:13:52 -42.148219 0.000000 BFGS: 192 13:13:52 -42.148219 0.000000 BFGS: 193 13:13:52 -42.148219 0.000000 BFGS: 194 13:13:52 -42.148219 0.000000 BFGS: 195 13:13:52 -42.148219 0.000000 BFGS: 196 13:13:52 -42.148219 0.000000 BFGS: 197 13:13:52 -42.148219 0.000000 BFGS: 198 13:13:52 -42.148219 0.000000 BFGS: 199 13:13:52 -42.148219 0.000000 BFGS: 200 13:13:52 -42.148219 0.000000 BFGS: 201 13:13:52 -42.148219 0.000000 BFGS: 202 13:13:52 -42.148219 0.000000 BFGS: 203 13:13:52 -42.148219 0.000000 BFGS: 204 13:13:52 -42.148219 0.000000 BFGS: 205 13:13:52 -42.148219 0.000000 BFGS: 206 13:13:52 -42.148219 0.000000 BFGS: 207 13:13:52 -42.148219 0.000000 BFGS: 208 13:13:52 -42.148219 0.000000 BFGS: 209 13:13:52 -42.148219 0.000000 BFGS: 210 13:13:52 -42.148219 0.000000 BFGS: 211 13:13:52 -42.148219 0.000000 BFGS: 212 13:13:52 -42.148219 0.000000 BFGS: 213 13:13:52 -42.148219 0.000000 BFGS: 214 13:13:52 -42.148219 0.000000 BFGS: 215 13:13:52 -42.148219 0.000000 BFGS: 216 13:13:52 -42.148219 0.000000 BFGS: 217 13:13:52 -42.148219 0.000000 BFGS: 218 13:13:53 -42.148219 0.000000 BFGS: 219 13:13:53 -42.148219 0.000000 BFGS: 220 13:13:53 -42.148219 0.000000 BFGS: 221 13:13:53 -42.148219 0.000000 BFGS: 222 13:13:53 -42.148219 0.000000 BFGS: 223 13:13:53 -42.148219 0.000000 BFGS: 224 13:13:53 -42.148219 0.000000 BFGS: 225 13:13:53 -42.148219 0.000000 BFGS: 226 13:13:53 -42.148219 0.000000 BFGS: 227 13:13:53 -42.148219 0.000000 BFGS: 228 13:13:53 -42.148219 0.000000 BFGS: 229 13:13:53 -42.148219 0.000000 BFGS: 230 13:13:53 -42.148219 0.000000 BFGS: 231 13:13:53 -42.148219 0.000000 BFGS: 232 13:13:53 -42.148219 0.000000 BFGS: 233 13:13:53 -42.148219 0.000000 BFGS: 234 13:13:53 -42.148219 0.000000 BFGS: 235 13:13:53 -42.148219 0.000000 BFGS: 236 13:13:53 -42.148219 0.000000 BFGS: 237 13:13:53 -42.148219 0.000000 BFGS: 238 13:13:53 -42.148219 0.000000 BFGS: 239 13:13:53 -42.148219 0.000000 BFGS: 240 13:13:53 -42.148219 0.000000 BFGS: 241 13:13:53 -42.148219 0.000000 BFGS: 242 13:13:53 -42.148219 0.000000 BFGS: 243 13:13:53 -42.148219 0.000000 BFGS: 244 13:13:53 -42.148219 0.000000 BFGS: 245 13:13:53 -42.148219 0.000000 BFGS: 246 13:13:53 -42.148219 0.000000 BFGS: 247 13:13:53 -42.148219 0.000000 BFGS: 248 13:13:53 -42.148219 0.000000 BFGS: 249 13:13:53 -42.148219 0.000000 BFGS: 250 13:13:53 -42.148219 0.000000 BFGS: 251 13:13:53 -42.148219 0.000000 BFGS: 252 13:13:53 -42.148219 0.000000 BFGS: 253 13:13:53 -42.148219 0.000000 BFGS: 254 13:13:53 -42.148219 0.000000 BFGS: 255 13:13:53 -42.148219 0.000000 BFGS: 256 13:13:53 -42.148219 0.000000 BFGS: 257 13:13:53 -42.148219 0.000000 BFGS: 258 13:13:53 -42.148219 0.000000 BFGS: 259 13:13:53 -42.148219 0.000000 BFGS: 260 13:13:53 -42.148219 0.000000 BFGS: 261 13:13:53 -42.148219 0.000000 BFGS: 262 13:13:53 -42.148219 0.000000 BFGS: 263 13:13:53 -42.148219 0.000000 BFGS: 264 13:13:53 -42.148219 0.000000 BFGS: 265 13:13:53 -42.148219 0.000000 BFGS: 266 13:13:53 -42.148219 0.000000 BFGS: 267 13:13:53 -42.148219 0.000000 BFGS: 268 13:13:53 -42.148219 0.000000 BFGS: 269 13:13:53 -42.148219 0.000000 BFGS: 270 13:13:53 -42.148219 0.000000 BFGS: 271 13:13:53 -42.148219 0.000000 BFGS: 272 13:13:53 -42.148219 0.000000 BFGS: 273 13:13:53 -42.148219 0.000000 BFGS: 274 13:13:53 -42.148219 0.000000 BFGS: 275 13:13:53 -42.148219 0.000000 BFGS: 276 13:13:53 -42.148219 0.000000 BFGS: 277 13:13:53 -42.148219 0.000000 BFGS: 278 13:13:53 -42.148219 0.000000 BFGS: 279 13:13:53 -42.148219 0.000000 BFGS: 280 13:13:53 -42.148219 0.000000 BFGS: 281 13:13:53 -42.148219 0.000000 BFGS: 282 13:13:53 -42.148219 0.000000 BFGS: 283 13:13:53 -42.148219 0.000000 BFGS: 284 13:13:53 -42.148219 0.000000 BFGS: 285 13:13:53 -42.148219 0.000000 BFGS: 286 13:13:53 -42.148219 0.000000 BFGS: 287 13:13:53 -42.148219 0.000000 BFGS: 288 13:13:53 -42.148219 0.000000 BFGS: 289 13:13:54 -42.148219 0.000000 BFGS: 290 13:13:54 -42.148219 0.000000 BFGS: 291 13:13:54 -42.148219 0.000000 BFGS: 292 13:13:54 -42.148219 0.000000 BFGS: 293 13:13:54 -42.148219 0.000000 BFGS: 294 13:13:54 -42.148219 0.000000 BFGS: 295 13:13:54 -42.148219 0.000000 BFGS: 296 13:13:54 -42.148219 0.000000 BFGS: 297 13:13:54 -42.148219 0.000000 BFGS: 298 13:13:54 -42.148219 0.000000 BFGS: 299 13:13:54 -42.148219 0.000000 BFGS: 300 13:13:54 -42.148219 0.000000 BFGS: 301 13:13:54 -42.148219 0.000000 BFGS: 302 13:13:54 -42.148219 0.000000 BFGS: 303 13:13:54 -42.148219 0.000000 BFGS: 304 13:13:54 -42.148219 0.000000 BFGS: 305 13:13:54 -42.148219 0.000000 BFGS: 306 13:13:54 -42.148219 0.000000 BFGS: 307 13:13:54 -42.148219 0.000000 BFGS: 308 13:13:54 -42.148219 0.000000 BFGS: 309 13:13:54 -42.148219 0.000000 BFGS: 310 13:13:54 -42.148219 0.000000 BFGS: 311 13:13:54 -42.148219 0.000000 BFGS: 312 13:13:54 -42.148219 0.000000 BFGS: 313 13:13:54 -42.148219 0.000000 BFGS: 314 13:13:54 -42.148219 0.000000 BFGS: 315 13:13:54 -42.148219 0.000000 BFGS: 316 13:13:54 -42.148219 0.000000 BFGS: 317 13:13:54 -42.148219 0.000000 BFGS: 318 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0.000000 BFGS: 344 13:13:54 -42.148219 0.000000 BFGS: 345 13:13:54 -42.148219 0.000000 BFGS: 346 13:13:54 -42.148219 0.000000 BFGS: 347 13:13:54 -42.148219 0.000000 BFGS: 348 13:13:54 -42.148219 0.000000 BFGS: 349 13:13:54 -42.148219 0.000000 BFGS: 350 13:13:54 -42.148219 0.000000 BFGS: 351 13:13:54 -42.148219 0.000000 BFGS: 352 13:13:54 -42.148219 0.000000 BFGS: 353 13:13:54 -42.148219 0.000000 BFGS: 354 13:13:54 -42.148219 0.000000 BFGS: 355 13:13:54 -42.148219 0.000000 BFGS: 356 13:13:54 -42.148219 0.000000 BFGS: 357 13:13:54 -42.148219 0.000000 BFGS: 358 13:13:55 -42.148219 0.000000 BFGS: 359 13:13:55 -42.148219 0.000000 BFGS: 360 13:13:55 -42.148219 0.000000 BFGS: 361 13:13:55 -42.148219 0.000000 BFGS: 362 13:13:55 -42.148219 0.000000 BFGS: 363 13:13:55 -42.148219 0.000000 BFGS: 364 13:13:55 -42.148219 0.000000 BFGS: 365 13:13:55 -42.148219 0.000000 BFGS: 366 13:13:55 -42.148219 0.000000 BFGS: 367 13:13:55 -42.148219 0.000000 BFGS: 368 13:13:55 -42.148219 0.000000 BFGS: 369 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-42.148219 0.000000 BFGS: 9857 13:15:16 -42.148219 0.000000 BFGS: 9858 13:15:16 -42.148219 0.000000 BFGS: 9859 13:15:16 -42.148219 0.000000 BFGS: 9860 13:15:16 -42.148219 0.000000 BFGS: 9861 13:15:16 -42.148219 0.000000 BFGS: 9862 13:15:16 -42.148219 0.000000 BFGS: 9863 13:15:16 -42.148219 0.000000 BFGS: 9864 13:15:16 -42.148219 0.000000 BFGS: 9865 13:15:16 -42.148219 0.000000 BFGS: 9866 13:15:16 -42.148219 0.000000 BFGS: 9867 13:15:16 -42.148219 0.000000 BFGS: 9868 13:15:16 -42.148219 0.000000 BFGS: 9869 13:15:16 -42.148219 0.000000 BFGS: 9870 13:15:16 -42.148219 0.000000 BFGS: 9871 13:15:16 -42.148219 0.000000 BFGS: 9872 13:15:16 -42.148219 0.000000 BFGS: 9873 13:15:16 -42.148219 0.000000 BFGS: 9874 13:15:16 -42.148219 0.000000 BFGS: 9875 13:15:16 -42.148219 0.000000 BFGS: 9876 13:15:16 -42.148219 0.000000 BFGS: 9877 13:15:16 -42.148219 0.000000 BFGS: 9878 13:15:16 -42.148219 0.000000 BFGS: 9879 13:15:16 -42.148219 0.000000 BFGS: 9880 13:15:16 -42.148219 0.000000 BFGS: 9881 13:15:16 -42.148219 0.000000 BFGS: 9882 13:15:16 -42.148219 0.000000 BFGS: 9883 13:15:16 -42.148219 0.000000 BFGS: 9884 13:15:16 -42.148219 0.000000 BFGS: 9885 13:15:16 -42.148219 0.000000 BFGS: 9886 13:15:16 -42.148219 0.000000 BFGS: 9887 13:15:16 -42.148219 0.000000 BFGS: 9888 13:15:16 -42.148219 0.000000 BFGS: 9889 13:15:16 -42.148219 0.000000 BFGS: 9890 13:15:16 -42.148219 0.000000 BFGS: 9891 13:15:16 -42.148219 0.000000 BFGS: 9892 13:15:16 -42.148219 0.000000 BFGS: 9893 13:15:16 -42.148219 0.000000 BFGS: 9894 13:15:16 -42.148219 0.000000 BFGS: 9895 13:15:16 -42.148219 0.000000 BFGS: 9896 13:15:16 -42.148219 0.000000 BFGS: 9897 13:15:16 -42.148219 0.000000 BFGS: 9898 13:15:16 -42.148219 0.000000 BFGS: 9899 13:15:16 -42.148219 0.000000 BFGS: 9900 13:15:16 -42.148219 0.000000 BFGS: 9901 13:15:16 -42.148219 0.000000 BFGS: 9902 13:15:16 -42.148219 0.000000 BFGS: 9903 13:15:16 -42.148219 0.000000 BFGS: 9904 13:15:16 -42.148219 0.000000 BFGS: 9905 13:15:16 -42.148219 0.000000 BFGS: 9906 13:15:16 -42.148219 0.000000 BFGS: 9907 13:15:16 -42.148219 0.000000 BFGS: 9908 13:15:16 -42.148219 0.000000 BFGS: 9909 13:15:16 -42.148219 0.000000 BFGS: 9910 13:15:16 -42.148219 0.000000 BFGS: 9911 13:15:16 -42.148219 0.000000 BFGS: 9912 13:15:16 -42.148219 0.000000 BFGS: 9913 13:15:16 -42.148219 0.000000 BFGS: 9914 13:15:16 -42.148219 0.000000 BFGS: 9915 13:15:16 -42.148219 0.000000 BFGS: 9916 13:15:16 -42.148219 0.000000 BFGS: 9917 13:15:16 -42.148219 0.000000 BFGS: 9918 13:15:16 -42.148219 0.000000 BFGS: 9919 13:15:16 -42.148219 0.000000 BFGS: 9920 13:15:16 -42.148219 0.000000 BFGS: 9921 13:15:16 -42.148219 0.000000 BFGS: 9922 13:15:16 -42.148219 0.000000 BFGS: 9923 13:15:16 -42.148219 0.000000 BFGS: 9924 13:15:16 -42.148219 0.000000 BFGS: 9925 13:15:16 -42.148219 0.000000 BFGS: 9926 13:15:16 -42.148219 0.000000 BFGS: 9927 13:15:16 -42.148219 0.000000 BFGS: 9928 13:15:16 -42.148219 0.000000 BFGS: 9929 13:15:16 -42.148219 0.000000 BFGS: 9930 13:15:16 -42.148219 0.000000 BFGS: 9931 13:15:16 -42.148219 0.000000 BFGS: 9932 13:15:16 -42.148219 0.000000 BFGS: 9933 13:15:16 -42.148219 0.000000 BFGS: 9934 13:15:16 -42.148219 0.000000 BFGS: 9935 13:15:16 -42.148219 0.000000 BFGS: 9936 13:15:16 -42.148219 0.000000 BFGS: 9937 13:15:16 -42.148219 0.000000 BFGS: 9938 13:15:16 -42.148219 0.000000 BFGS: 9939 13:15:16 -42.148219 0.000000 BFGS: 9940 13:15:16 -42.148219 0.000000 BFGS: 9941 13:15:16 -42.148219 0.000000 BFGS: 9942 13:15:16 -42.148219 0.000000 BFGS: 9943 13:15:16 -42.148219 0.000000 BFGS: 9944 13:15:16 -42.148219 0.000000 BFGS: 9945 13:15:16 -42.148219 0.000000 BFGS: 9946 13:15:16 -42.148219 0.000000 BFGS: 9947 13:15:16 -42.148219 0.000000 BFGS: 9948 13:15:16 -42.148219 0.000000 BFGS: 9949 13:15:16 -42.148219 0.000000 BFGS: 9950 13:15:16 -42.148219 0.000000 BFGS: 9951 13:15:16 -42.148219 0.000000 BFGS: 9952 13:15:16 -42.148219 0.000000 BFGS: 9953 13:15:16 -42.148219 0.000000 BFGS: 9954 13:15:16 -42.148219 0.000000 BFGS: 9955 13:15:16 -42.148219 0.000000 BFGS: 9956 13:15:16 -42.148219 0.000000 BFGS: 9957 13:15:16 -42.148219 0.000000 BFGS: 9958 13:15:16 -42.148219 0.000000 BFGS: 9959 13:15:16 -42.148219 0.000000 BFGS: 9960 13:15:16 -42.148219 0.000000 BFGS: 9961 13:15:16 -42.148219 0.000000 BFGS: 9962 13:15:16 -42.148219 0.000000 BFGS: 9963 13:15:16 -42.148219 0.000000 BFGS: 9964 13:15:16 -42.148219 0.000000 BFGS: 9965 13:15:16 -42.148219 0.000000 BFGS: 9966 13:15:16 -42.148219 0.000000 BFGS: 9967 13:15:16 -42.148219 0.000000 BFGS: 9968 13:15:16 -42.148219 0.000000 BFGS: 9969 13:15:16 -42.148219 0.000000 BFGS: 9970 13:15:16 -42.148219 0.000000 BFGS: 9971 13:15:16 -42.148219 0.000000 BFGS: 9972 13:15:16 -42.148219 0.000000 BFGS: 9973 13:15:16 -42.148219 0.000000 BFGS: 9974 13:15:16 -42.148219 0.000000 BFGS: 9975 13:15:16 -42.148219 0.000000 BFGS: 9976 13:15:16 -42.148219 0.000000 BFGS: 9977 13:15:16 -42.148219 0.000000 BFGS: 9978 13:15:16 -42.148219 0.000000 BFGS: 9979 13:15:16 -42.148219 0.000000 BFGS: 9980 13:15:16 -42.148219 0.000000 BFGS: 9981 13:15:16 -42.148219 0.000000 BFGS: 9982 13:15:16 -42.148219 0.000000 BFGS: 9983 13:15:16 -42.148219 0.000000 BFGS: 9984 13:15:16 -42.148219 0.000000 BFGS: 9985 13:15:16 -42.148219 0.000000 BFGS: 9986 13:15:16 -42.148219 0.000000 BFGS: 9987 13:15:16 -42.148219 0.000000 BFGS: 9988 13:15:16 -42.148219 0.000000 BFGS: 9989 13:15:16 -42.148219 0.000000 BFGS: 9990 13:15:16 -42.148219 0.000000 BFGS: 9991 13:15:16 -42.148219 0.000000 BFGS: 9992 13:15:16 -42.148219 0.000000 BFGS: 9993 13:15:16 -42.148219 0.000000 BFGS: 9994 13:15:16 -42.148219 0.000000 BFGS: 9995 13:15:16 -42.148219 0.000000 BFGS: 9996 13:15:16 -42.148219 0.000000 BFGS: 9997 13:15:16 -42.148219 0.000000 BFGS: 9998 13:15:16 -42.148219 0.000000 BFGS: 9999 13:15:16 -42.148219 0.000000 BFGS: 10000 13:15:16 -42.148219 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 8.82022046594339e-09 eV/Angstrom Maximum stress component: 5.27435626158319e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 0.00000000e+00 4.18868116e-01] [4.37519175e-32 8.06030017e-30 5.81131884e-01] [5.00000000e-01 5.00000000e-01 9.18868116e-01] [5.00000000e-01 5.00000000e-01 8.11318836e-02]] cellpar = Cell([[3.156304810407921, -1.2514313726803143e-34, -3.7102546413076596e-29], [-7.610320580897041e-35, 3.156304810408555, 3.314505811590384e-16], [-1.7708274881348599e-28, 1.852359690701168e-15, 16.644999338437316]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-9.72612450e-32 9.81569330e-25 8.82022047e-09] [ 1.94523241e-32 -9.81569330e-25 -8.82022047e-09] [-3.89045543e-32 9.81569330e-25 8.82022047e-09] [ 3.89045543e-32 -9.81569330e-25 -8.82022047e-09]] stress = [ 1.35181604e-10 1.35181604e-10 -5.27435626e-10 -8.66846946e-25 1.61456033e-34 2.60760750e-49] energy per atom = -7.024703230495963 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0