element(s): ['Ca'] AFLOW prototype label: A_hP1_191_a Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.7384', '0.93031778'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca'] representative atom coordinates = [[0 0 0]] spacegroup = 191 cell = [[3.7384, 0, 0], [-1.8692, 3.2375493695077, 0], [0, 0, 3.4779]] ========================================= Step Time Energy fmax BFGS: 0 14:37:08 -8.520779 3.5908 BFGS: 1 14:37:08 -8.117811 2.7731 BFGS: 2 14:37:08 -7.750309 2.1484 BFGS: 3 14:37:08 -7.414292 1.6645 BFGS: 4 14:37:08 -7.106044 1.2859 BFGS: 5 14:37:08 -6.822342 0.9873 BFGS: 6 14:37:08 -6.560392 0.6872 BFGS: 7 14:37:08 -6.317821 0.5020 BFGS: 8 14:37:08 -6.092549 0.3541 BFGS: 9 14:37:08 -5.882791 0.1564 BFGS: 10 14:37:08 -5.727542 0.0827 BFGS: 11 14:37:08 -5.564006 0.0145 BFGS: 12 14:37:08 -5.531604 0.0021 BFGS: 13 14:37:08 -5.527465 0.1221 BFGS: 14 14:37:08 -5.523315 0.0025 BFGS: 15 14:37:08 -5.523368 0.0024 BFGS: 16 14:37:08 -5.526618 0.0007 BFGS: 17 14:37:08 -5.526585 0.0007 BFGS: 18 14:37:08 -5.526554 0.1218 BFGS: 19 14:37:08 -5.523441 0.1093 BFGS: 20 14:37:08 -5.526580 0.0008 BFGS: 21 14:37:08 -5.526582 0.0003 BFGS: 22 14:37:08 -5.526568 0.1061 BFGS: 23 14:37:08 -5.526568 0.1214 BFGS: 24 14:37:08 -5.526582 0.0004 BFGS: 25 14:37:08 -5.523684 0.1209 BFGS: 26 14:37:08 -5.526582 0.0003 BFGS: 27 14:37:08 -5.526582 0.0003 BFGS: 28 14:37:08 -5.526582 0.0003 BFGS: 29 14:37:08 -5.526582 0.0003 BFGS: 30 14:37:08 -5.526582 0.0003 BFGS: 31 14:37:08 -5.526568 0.1215 BFGS: 32 14:37:08 -5.526582 0.0003 BFGS: 33 14:37:08 -5.526582 0.0003 BFGS: 34 14:37:08 -5.526582 0.0003 BFGS: 35 14:37:08 -5.526582 0.0003 BFGS: 36 14:37:08 -5.526582 0.0003 BFGS: 37 14:37:08 -5.526582 0.0003 BFGS: 38 14:37:08 -5.526582 0.0003 BFGS: 39 14:37:08 -5.526582 0.0003 BFGS: 40 14:37:08 -5.526582 0.0003 BFGS: 41 14:37:08 -5.526582 0.0003 BFGS: 42 14:37:08 -5.526567 0.1061 BFGS: 43 14:37:08 -5.526582 0.0003 BFGS: 44 14:37:08 -5.526582 0.0003 BFGS: 45 14:37:08 -5.526567 0.1061 BFGS: 46 14:37:08 -5.526569 0.1216 BFGS: 47 14:37:08 -5.526567 0.1061 BFGS: 48 14:37:08 -5.526582 0.0003 BFGS: 49 14:37:08 -5.526582 0.0003 BFGS: 50 14:37:08 -5.526551 0.1337 BFGS: 51 14:37:08 -5.526582 0.0003 BFGS: 52 14:37:08 -5.526567 0.1061 BFGS: 53 14:37:08 -5.526582 0.0003 BFGS: 54 14:37:08 -5.526582 0.0003 BFGS: 55 14:37:08 -5.526582 0.0003 BFGS: 56 14:37:08 -5.526582 0.0003 BFGS: 57 14:37:08 -5.526582 0.0003 BFGS: 58 14:37:08 -5.526582 0.0003 BFGS: 59 14:37:08 -5.526582 0.0003 BFGS: 60 14:37:08 -5.526567 0.1061 BFGS: 61 14:37:08 -5.526568 0.1217 BFGS: 62 14:37:08 -5.526582 0.0003 BFGS: 63 14:37:08 -5.526582 0.0004 BFGS: 64 14:37:08 -5.526582 0.0003 BFGS: 65 14:37:08 -5.526582 0.0003 BFGS: 66 14:37:08 -5.526582 0.0003 BFGS: 67 14:37:08 -5.526569 0.1215 BFGS: 68 14:37:08 -5.526582 0.0003 BFGS: 69 14:37:08 -5.526582 0.0003 BFGS: 70 14:37:08 -5.526582 0.0003 BFGS: 71 14:37:08 -5.526567 0.1061 BFGS: 72 14:37:08 -5.526582 0.0004 BFGS: 73 14:37:08 -5.526582 0.0003 BFGS: 74 14:37:08 -5.526569 0.1215 BFGS: 75 14:37:08 -5.526582 0.0003 BFGS: 76 14:37:08 -5.526582 0.0003 BFGS: 77 14:37:08 -5.526582 0.0003 BFGS: 78 14:37:08 -5.526582 0.0003 BFGS: 79 14:37:08 -5.526582 0.0003 BFGS: 80 14:37:08 -5.526582 0.0003 BFGS: 81 14:37:08 -5.526567 0.1061 BFGS: 82 14:37:08 -5.526582 0.0004 BFGS: 83 14:37:08 -5.526582 0.0003 BFGS: 84 14:37:08 -5.526582 0.0003 BFGS: 85 14:37:08 -5.526582 0.0003 BFGS: 86 14:37:08 -5.526582 0.0003 BFGS: 87 14:37:08 -5.526582 0.0003 BFGS: 88 14:37:08 -5.526569 0.1215 BFGS: 89 14:37:08 -5.526569 0.1216 BFGS: 90 14:37:09 -5.526582 0.0003 BFGS: 91 14:37:09 -5.526582 0.0005 BFGS: 92 14:37:09 -5.526567 0.1061 BFGS: 93 14:37:09 -5.526582 0.0005 BFGS: 94 14:37:09 -5.526582 0.0003 BFGS: 95 14:37:09 -5.526582 0.0003 BFGS: 96 14:37:09 -5.526582 0.0003 BFGS: 97 14:37:09 -5.526582 0.0003 BFGS: 98 14:37:09 -5.526582 0.0003 BFGS: 99 14:37:09 -5.526567 0.1061 BFGS: 100 14:37:09 -5.526582 0.0004 BFGS: 101 14:37:09 -5.526582 0.0003 BFGS: 102 14:37:09 -5.526582 0.0003 BFGS: 103 14:37:09 -5.526551 0.1337 BFGS: 104 14:37:09 -5.526582 0.0003 BFGS: 105 14:37:09 -5.526582 0.0003 BFGS: 106 14:37:09 -5.526582 0.0003 BFGS: 107 14:37:09 -5.526582 0.0003 BFGS: 108 14:37:09 -5.526582 0.0003 BFGS: 109 14:37:09 -5.526582 0.0003 BFGS: 110 14:37:09 -5.526582 0.0003 BFGS: 111 14:37:09 -5.526582 0.0003 BFGS: 112 14:37:09 -5.526582 0.0003 BFGS: 113 14:37:09 -5.526568 0.1215 BFGS: 114 14:37:09 -5.526582 0.0003 BFGS: 115 14:37:09 -5.526582 0.0003 BFGS: 116 14:37:09 -5.526582 0.0003 BFGS: 117 14:37:09 -5.526582 0.0003 BFGS: 118 14:37:09 -5.526582 0.0003 BFGS: 119 14:37:09 -5.526582 0.0003 BFGS: 120 14:37:09 -5.526582 0.0003 BFGS: 121 14:37:09 -5.526582 0.0003 BFGS: 122 14:37:09 -5.526582 0.0003 BFGS: 123 14:37:09 -5.526582 0.0003 BFGS: 124 14:37:09 -5.526582 0.0003 BFGS: 125 14:37:09 -5.526582 0.0003 BFGS: 126 14:37:09 -5.526582 0.0003 BFGS: 127 14:37:09 -5.526582 0.0003 BFGS: 128 14:37:09 -5.526582 0.0003 BFGS: 129 14:37:09 -5.526582 0.0003 BFGS: 130 14:37:09 -5.526567 0.1061 BFGS: 131 14:37:09 -5.526582 0.0004 BFGS: 132 14:37:09 -5.526582 0.0003 BFGS: 133 14:37:09 -5.526582 0.0003 BFGS: 134 14:37:09 -5.526582 0.0003 BFGS: 135 14:37:09 -5.526582 0.0003 BFGS: 136 14:37:09 -5.526582 0.0003 BFGS: 137 14:37:09 -5.526582 0.0003 BFGS: 138 14:37:09 -5.526582 0.0003 BFGS: 139 14:37:09 -5.526582 0.0003 BFGS: 140 14:37:09 -5.526582 0.0003 BFGS: 141 14:37:09 -5.526582 0.0003 BFGS: 142 14:37:09 -5.526582 0.0003 BFGS: 143 14:37:09 -5.526582 0.0003 BFGS: 144 14:37:09 -5.526568 0.1215 BFGS: 145 14:37:09 -5.526582 0.0003 BFGS: 146 14:37:09 -5.526582 0.0003 BFGS: 147 14:37:09 -5.526582 0.0003 BFGS: 148 14:37:09 -5.526582 0.0003 BFGS: 149 14:37:09 -5.526582 0.0003 BFGS: 150 14:37:09 -5.526582 0.0003 BFGS: 151 14:37:09 -5.526582 0.0003 BFGS: 152 14:37:09 -5.526582 0.0003 BFGS: 153 14:37:09 -5.526568 0.1215 BFGS: 154 14:37:09 -5.526582 0.0003 BFGS: 155 14:37:09 -5.526582 0.0003 BFGS: 156 14:37:09 -5.526582 0.0003 BFGS: 157 14:37:09 -5.526568 0.1215 BFGS: 158 14:37:09 -5.526582 0.0003 BFGS: 159 14:37:09 -5.526582 0.0003 BFGS: 160 14:37:09 -5.526582 0.0003 BFGS: 161 14:37:09 -5.526582 0.0003 BFGS: 162 14:37:09 -5.526568 0.1215 BFGS: 163 14:37:09 -5.526569 0.1215 BFGS: 164 14:37:09 -5.526582 0.0004 BFGS: 165 14:37:09 -5.526582 0.0003 BFGS: 166 14:37:09 -5.526567 0.1061 BFGS: 167 14:37:09 -5.526567 0.1062 BFGS: 168 14:37:09 -5.526581 0.0005 BFGS: 169 14:37:09 -5.526581 0.0004 BFGS: 170 14:37:09 -5.526581 0.0003 BFGS: 171 14:37:09 -5.526581 0.0003 BFGS: 172 14:37:09 -5.526581 0.0003 BFGS: 173 14:37:09 -5.526581 0.0003 BFGS: 174 14:37:09 -5.526581 0.0003 BFGS: 175 14:37:09 -5.526568 0.1215 BFGS: 176 14:37:09 -5.526581 0.0004 BFGS: 177 14:37:09 -5.526581 0.0003 BFGS: 178 14:37:09 -5.526567 0.1061 BFGS: 179 14:37:09 -5.526581 0.0003 BFGS: 180 14:37:09 -5.526581 0.0003 BFGS: 181 14:37:09 -5.526581 0.0003 BFGS: 182 14:37:09 -5.526581 0.0003 BFGS: 183 14:37:09 -5.526581 0.0003 BFGS: 184 14:37:09 -5.526581 0.0003 BFGS: 185 14:37:09 -5.526567 0.1061 BFGS: 186 14:37:09 -5.526566 0.1062 BFGS: 187 14:37:09 -5.526561 0.1223 BFGS: 188 14:37:09 -5.526552 0.0016 BFGS: 189 14:37:09 -5.526547 0.1226 BFGS: 190 14:37:09 -5.526556 0.0006 BFGS: 191 14:37:09 -5.526557 0.0004 BFGS: 192 14:37:09 -5.526542 0.1061 BFGS: 193 14:37:09 -5.526566 0.0025 BFGS: 194 14:37:09 -5.526544 0.1216 BFGS: 195 14:37:09 -5.526557 0.0004 BFGS: 196 14:37:09 -5.526557 0.0004 BFGS: 197 14:37:09 -5.526557 0.0003 BFGS: 198 14:37:09 -5.526557 0.0003 BFGS: 199 14:37:09 -5.526557 0.0003 BFGS: 200 14:37:09 -5.526557 0.0003 BFGS: 201 14:37:09 -5.526544 0.1215 BFGS: 202 14:37:09 -5.526542 0.1061 BFGS: 203 14:37:09 -5.526557 0.0004 BFGS: 204 14:37:09 -5.526542 0.1061 BFGS: 205 14:37:09 -5.526318 0.1593 BFGS: 206 14:37:09 -5.526557 0.0003 BFGS: 207 14:37:09 -5.526557 0.0003 BFGS: 208 14:37:09 -5.526557 0.0003 BFGS: 209 14:37:09 -5.526557 0.0003 BFGS: 210 14:37:09 -5.526557 0.0003 BFGS: 211 14:37:09 -5.526557 0.0003 BFGS: 212 14:37:09 -5.526543 0.1215 BFGS: 213 14:37:09 -5.526557 0.0004 BFGS: 214 14:37:09 -5.526557 0.0004 BFGS: 215 14:37:09 -5.526542 0.1061 BFGS: 216 14:37:09 -5.526557 0.0004 BFGS: 217 14:37:09 -5.526542 0.1062 BFGS: 218 14:37:09 -5.526557 0.0003 BFGS: 219 14:37:09 -5.526557 0.0003 BFGS: 220 14:37:09 -5.526557 0.0003 BFGS: 221 14:37:09 -5.526557 0.0003 BFGS: 222 14:37:09 -5.526543 0.1215 BFGS: 223 14:37:09 -5.526543 0.1214 BFGS: 224 14:37:09 -5.526557 0.0004 BFGS: 225 14:37:09 -5.526542 0.1061 BFGS: 226 14:37:09 -5.526557 0.0003 BFGS: 227 14:37:09 -5.526557 0.0003 BFGS: 228 14:37:09 -5.526525 0.1337 BFGS: 229 14:37:09 -5.526542 0.1061 BFGS: 230 14:37:09 -5.526557 0.0004 BFGS: 231 14:37:09 -5.526557 0.0004 BFGS: 232 14:37:09 -5.526557 0.0003 BFGS: 233 14:37:09 -5.526557 0.0003 BFGS: 234 14:37:09 -5.526543 0.1215 BFGS: 235 14:37:09 -5.526557 0.0003 BFGS: 236 14:37:09 -5.526557 0.0003 BFGS: 237 14:37:09 -5.526557 0.0003 BFGS: 238 14:37:09 -5.526557 0.0003 BFGS: 239 14:37:09 -5.526543 0.1215 BFGS: 240 14:37:09 -5.526542 0.1061 BFGS: 241 14:37:09 -5.526556 0.0004 BFGS: 242 14:37:09 -5.526556 0.0004 BFGS: 243 14:37:09 -5.526544 0.1215 BFGS: 244 14:37:09 -5.526541 0.1062 BFGS: 245 14:37:09 -5.526542 0.0007 BFGS: 246 14:37:09 -5.526531 0.1067 BFGS: 247 14:37:09 -5.526528 0.1068 BFGS: 248 14:37:09 -5.526508 0.1247 BFGS: 249 14:37:09 -5.526495 0.0029 BFGS: 250 14:37:09 -5.526499 0.0027 BFGS: 251 14:37:09 -5.526549 0.1061 BFGS: 252 14:37:09 -5.526525 0.0012 BFGS: 253 14:37:09 -5.526524 0.1226 BFGS: 254 14:37:09 -5.526530 0.0010 BFGS: 255 14:37:09 -5.526533 0.0009 BFGS: 256 14:37:09 -5.526562 0.0003 BFGS: 257 14:37:09 -5.526562 0.0003 BFGS: 258 14:37:09 -5.526549 0.1215 BFGS: 259 14:37:09 -5.526497 0.1252 BFGS: 260 14:37:09 -5.526491 0.0030 BFGS: 261 14:37:09 -5.526493 0.0029 BFGS: 262 14:37:09 -5.526553 0.1215 BFGS: 263 14:37:09 -5.526509 0.1234 BFGS: 264 14:37:09 -5.526487 0.1096 BFGS: 265 14:37:09 -5.526493 0.0029 BFGS: 266 14:37:09 -5.526505 0.0025 BFGS: 267 14:37:09 -5.526566 0.0004 BFGS: 268 14:37:09 -5.526565 0.0003 BFGS: 269 14:37:09 -5.526565 0.0003 BFGS: 270 14:37:09 -5.526565 0.0003 BFGS: 271 14:37:09 -5.526565 0.0003 BFGS: 272 14:37:09 -5.526565 0.0003 BFGS: 273 14:37:09 -5.526551 0.1215 BFGS: 274 14:37:09 -5.526479 0.0035 BFGS: 275 14:37:09 -5.526504 0.1079 BFGS: 276 14:37:09 -5.526491 0.1241 BFGS: 277 14:37:09 -5.526423 0.0056 BFGS: 278 14:37:09 -5.526500 0.0027 BFGS: 279 14:37:09 -5.526552 0.1061 BFGS: 280 14:37:09 -5.526526 0.0012 BFGS: 281 14:37:09 -5.526524 0.1071 BFGS: 282 14:37:09 -5.526531 0.0010 BFGS: 283 14:37:09 -5.526520 0.1229 BFGS: 284 14:37:09 -5.526532 0.0010 BFGS: 285 14:37:09 -5.526533 0.0010 BFGS: 286 14:37:09 -5.526563 0.0003 BFGS: 287 14:37:09 -5.526563 0.0003 BFGS: 288 14:37:09 -5.526563 0.0003 BFGS: 289 14:37:10 -5.526549 0.1061 BFGS: 290 14:37:10 -5.526505 0.1249 BFGS: 291 14:37:10 -5.526495 0.0029 BFGS: 292 14:37:10 -5.526497 0.0029 BFGS: 293 14:37:10 -5.526549 0.0004 BFGS: 294 14:37:10 -5.526548 0.0003 BFGS: 295 14:37:10 -5.526548 0.0003 BFGS: 296 14:37:10 -5.526548 0.0003 BFGS: 297 14:37:10 -5.526548 0.0003 BFGS: 298 14:37:10 -5.526548 0.0003 BFGS: 299 14:37:10 -5.526548 0.0003 BFGS: 300 14:37:10 -5.526548 0.0003 BFGS: 301 14:37:10 -5.526548 0.0003 BFGS: 302 14:37:10 -5.526550 0.0003 BFGS: 303 14:37:10 -5.526555 0.0003 BFGS: 304 14:37:10 -5.526567 0.0004 BFGS: 305 14:37:10 -5.526599 0.0004 BFGS: 306 14:37:10 -5.526677 0.0004 BFGS: 307 14:37:10 -5.526846 0.0003 BFGS: 308 14:37:10 -5.527124 0.0002 BFGS: 309 14:37:10 -5.527363 0.1067 BFGS: 310 14:37:10 -5.527124 0.0001 BFGS: 311 14:37:10 -5.527124 0.0001 BFGS: 312 14:37:10 -5.527124 0.0001 BFGS: 313 14:37:10 -5.527125 0.0001 BFGS: 314 14:37:10 -5.527128 0.0001 BFGS: 315 14:37:10 -5.527135 0.0001 BFGS: 316 14:37:10 -5.527156 0.0001 BFGS: 317 14:37:10 -5.527205 0.0002 BFGS: 318 14:37:10 -5.527274 0.1064 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14:37:56 -5.527393 0.0002 BFGS: 9761 14:37:56 -5.527380 0.1221 BFGS: 9762 14:37:56 -5.354144 0.0602 BFGS: 9763 14:37:56 -5.410133 0.0418 BFGS: 9764 14:37:56 -5.542042 0.0057 BFGS: 9765 14:37:56 -5.526279 0.0005 BFGS: 9766 14:37:56 -5.527370 0.1221 BFGS: 9767 14:37:56 -5.526270 0.1216 BFGS: 9768 14:37:56 -5.353094 0.0494 BFGS: 9769 14:37:56 -5.240107 0.0948 BFGS: 9770 14:37:56 -5.313705 0.0729 BFGS: 9771 14:37:56 -5.484315 0.0159 BFGS: 9772 14:37:56 -5.534025 0.0027 BFGS: 9773 14:37:56 -5.527228 0.0001 BFGS: 9774 14:37:56 -5.527378 0.1067 BFGS: 9775 14:37:56 -5.527215 0.1220 BFGS: 9776 14:37:56 -5.525913 0.0006 BFGS: 9777 14:37:56 -5.525905 0.1214 BFGS: 9778 14:37:56 -5.525913 0.0006 BFGS: 9779 14:37:56 -5.525913 0.0006 BFGS: 9780 14:37:56 -5.525913 0.0006 BFGS: 9781 14:37:56 -5.525900 0.1214 BFGS: 9782 14:37:56 -5.525894 0.1214 BFGS: 9783 14:37:56 -5.352751 0.0607 BFGS: 9784 14:37:56 -5.409193 0.0716 BFGS: 9785 14:37:56 -5.378468 0.0523 BFGS: 9786 14:37:56 -5.391391 0.0481 BFGS: 9787 14:37:56 -5.541967 0.1132 BFGS: 9788 14:37:56 -5.435390 0.0671 BFGS: 9789 14:37:56 -5.286839 0.0811 BFGS: 9790 14:37:56 -5.366959 0.0399 BFGS: 9791 14:37:56 -5.340225 0.0647 BFGS: 9792 14:37:56 -5.356716 0.0594 BFGS: 9793 14:37:56 -5.530133 0.0012 BFGS: 9794 14:37:56 -5.527064 0.1065 BFGS: 9795 14:37:56 -5.524007 0.0014 BFGS: 9796 14:37:56 -5.524045 0.0014 BFGS: 9797 14:37:56 -5.527544 0.1067 BFGS: 9798 14:37:56 -5.524088 0.0014 BFGS: 9799 14:37:56 -5.524133 0.1052 BFGS: 9800 14:37:56 -5.524091 0.1052 BFGS: 9801 14:37:56 -5.351034 0.0612 BFGS: 9802 14:37:56 -5.413410 0.0407 BFGS: 9803 14:37:56 -5.541886 0.0057 BFGS: 9804 14:37:56 -5.526310 0.1216 BFGS: 9805 14:37:56 -5.510136 0.1144 BFGS: 9806 14:37:56 -5.337924 0.0289 BFGS: 9807 14:37:56 -5.282149 0.0825 BFGS: 9808 14:37:56 -5.323335 0.0382 BFGS: 9809 14:37:56 -5.310205 0.0740 BFGS: 9810 14:37:56 -5.318854 0.0713 BFGS: 9811 14:37:56 -5.489800 0.0140 BFGS: 9812 14:37:56 -5.533042 0.0023 BFGS: 9813 14:37:56 -5.527275 0.0001 BFGS: 9814 14:37:56 -5.527378 0.1067 BFGS: 9815 14:37:56 -5.527275 0.0001 BFGS: 9816 14:37:56 -5.527275 0.0001 BFGS: 9817 14:37:56 -5.527275 0.0001 BFGS: 9818 14:37:56 -5.527276 0.0001 BFGS: 9819 14:37:56 -5.527276 0.0001 BFGS: 9820 14:37:56 -5.527276 0.0001 BFGS: 9821 14:37:56 -5.527276 0.0001 BFGS: 9822 14:37:56 -5.527261 0.1066 BFGS: 9823 14:37:56 -5.527158 0.0002 BFGS: 9824 14:37:56 -5.527159 0.0002 BFGS: 9825 14:37:56 -5.527159 0.0002 BFGS: 9826 14:37:56 -5.527159 0.0002 BFGS: 9827 14:37:56 -5.527159 0.0002 BFGS: 9828 14:37:56 -5.527159 0.0002 BFGS: 9829 14:37:56 -5.527159 0.0002 BFGS: 9830 14:37:56 -5.527159 0.0002 BFGS: 9831 14:37:56 -5.527159 0.0002 BFGS: 9832 14:37:56 -5.527159 0.0002 BFGS: 9833 14:37:56 -5.527159 0.0002 BFGS: 9834 14:37:56 -5.527159 0.0002 BFGS: 9835 14:37:56 -5.527160 0.0002 BFGS: 9836 14:37:56 -5.527160 0.0002 BFGS: 9837 14:37:56 -5.527160 0.0002 BFGS: 9838 14:37:56 -5.527160 0.0002 BFGS: 9839 14:37:56 -5.527160 0.0002 BFGS: 9840 14:37:56 -5.527160 0.0002 BFGS: 9841 14:37:56 -5.527160 0.0002 BFGS: 9842 14:37:56 -5.527160 0.0002 BFGS: 9843 14:37:56 -5.527160 0.0002 BFGS: 9844 14:37:56 -5.527129 0.1341 BFGS: 9845 14:37:56 -5.527013 0.0002 BFGS: 9846 14:37:56 -5.527013 0.0002 BFGS: 9847 14:37:56 -5.527013 0.0002 BFGS: 9848 14:37:56 -5.527014 0.0002 BFGS: 9849 14:37:56 -5.526999 0.1065 BFGS: 9850 14:37:56 -5.526884 0.1219 BFGS: 9851 14:37:56 -5.525965 0.0006 BFGS: 9852 14:37:56 -5.525969 0.0006 BFGS: 9853 14:37:56 -5.527396 0.0002 BFGS: 9854 14:37:56 -5.527393 0.0002 BFGS: 9855 14:37:56 -5.527393 0.0002 BFGS: 9856 14:37:56 -5.527393 0.0002 BFGS: 9857 14:37:56 -5.527393 0.0002 BFGS: 9858 14:37:56 -5.527379 0.1067 BFGS: 9859 14:37:56 -5.354136 0.0350 BFGS: 9860 14:37:56 -5.273447 0.0851 BFGS: 9861 14:37:56 -5.330333 0.0678 BFGS: 9862 14:37:56 -5.502028 0.0095 BFGS: 9863 14:37:56 -5.531021 0.0015 BFGS: 9864 14:37:56 -5.527353 0.0002 BFGS: 9865 14:37:56 -5.527393 0.0002 BFGS: 9866 14:37:56 -5.527380 0.1221 BFGS: 9867 14:37:56 -5.354145 0.0602 BFGS: 9868 14:37:56 -5.410133 0.0418 BFGS: 9869 14:37:56 -5.542042 0.0057 BFGS: 9870 14:37:56 -5.526279 0.0005 BFGS: 9871 14:37:57 -5.527384 0.0002 BFGS: 9872 14:37:57 -5.527393 0.0002 BFGS: 9873 14:37:57 -5.527393 0.0002 BFGS: 9874 14:37:57 -5.527393 0.0002 BFGS: 9875 14:37:57 -5.527379 0.1067 BFGS: 9876 14:37:57 -5.354145 0.0602 BFGS: 9877 14:37:57 -5.415332 0.0589 BFGS: 9878 14:37:57 -5.384850 0.0502 BFGS: 9879 14:37:57 -5.398813 0.0674 BFGS: 9880 14:37:57 -5.390792 0.0491 BFGS: 9881 14:37:57 -5.369223 0.0673 BFGS: 9882 14:37:57 -5.291025 0.0117 BFGS: 9883 14:37:57 -5.275163 0.0846 BFGS: 9884 14:37:57 -5.289121 0.0804 BFGS: 9885 14:37:57 -5.458130 0.0252 BFGS: 9886 14:37:57 -5.539409 0.0047 BFGS: 9887 14:37:57 -5.526874 0.0003 BFGS: 9888 14:37:57 -5.527376 0.1221 BFGS: 9889 14:37:57 -5.526862 0.1219 BFGS: 9890 14:37:57 -5.353652 0.0496 BFGS: 9891 14:37:57 -5.240244 0.0947 BFGS: 9892 14:37:57 -5.313992 0.0728 BFGS: 9893 14:37:57 -5.484620 0.0879 BFGS: 9894 14:37:57 -5.389913 0.0485 BFGS: 9895 14:37:57 -5.423231 0.0373 BFGS: 9896 14:37:57 -5.537546 0.0040 BFGS: 9897 14:37:57 -5.526712 0.0003 BFGS: 9898 14:37:57 -5.527389 0.0002 BFGS: 9899 14:37:57 -5.527393 0.0002 BFGS: 9900 14:37:57 -5.527380 0.1221 BFGS: 9901 14:37:57 -5.354134 0.0350 BFGS: 9902 14:37:57 -5.287490 0.0809 BFGS: 9903 14:37:57 -5.333798 0.0273 BFGS: 9904 14:37:57 -5.322027 0.0704 BFGS: 9905 14:37:57 -5.330506 0.0677 BFGS: 9906 14:37:57 -5.502215 0.0095 BFGS: 9907 14:37:57 -5.530992 0.0015 BFGS: 9908 14:37:57 -5.527354 0.0002 BFGS: 9909 14:37:57 -5.527393 0.0002 BFGS: 9910 14:37:57 -5.527393 0.0002 BFGS: 9911 14:37:57 -5.527393 0.0002 BFGS: 9912 14:37:57 -5.527393 0.0002 BFGS: 9913 14:37:57 -5.527380 0.1221 BFGS: 9914 14:37:57 -5.354143 0.0602 BFGS: 9915 14:37:57 -5.410130 0.0720 BFGS: 9916 14:37:57 -5.379471 0.0447 BFGS: 9917 14:37:57 -5.329779 0.0679 BFGS: 9918 14:37:57 -5.359593 0.0519 BFGS: 9919 14:37:57 -5.346602 0.0321 BFGS: 9920 14:37:57 -5.325774 0.0243 BFGS: 9921 14:37:57 -5.262204 0.0884 BFGS: 9922 14:37:57 -5.311921 0.0735 BFGS: 9923 14:37:57 -5.482415 0.0166 BFGS: 9924 14:37:57 -5.534375 0.0028 BFGS: 9925 14:37:57 -5.527210 0.0002 BFGS: 9926 14:37:57 -5.527392 0.0002 BFGS: 9927 14:37:57 -5.527393 0.0002 BFGS: 9928 14:37:57 -5.527393 0.0002 BFGS: 9929 14:37:57 -5.527393 0.0002 BFGS: 9930 14:37:57 -5.527393 0.0002 BFGS: 9931 14:37:57 -5.527393 0.0002 BFGS: 9932 14:37:57 -5.527393 0.0002 BFGS: 9933 14:37:57 -5.527362 0.1342 BFGS: 9934 14:37:57 -5.354125 0.0350 BFGS: 9935 14:37:57 -5.295593 0.0784 BFGS: 9936 14:37:57 -5.335913 0.0660 BFGS: 9937 14:37:57 -5.507986 0.0073 BFGS: 9938 14:37:57 -5.530121 0.0012 BFGS: 9939 14:37:57 -5.527377 0.0002 BFGS: 9940 14:37:57 -5.527393 0.0002 BFGS: 9941 14:37:57 -5.527380 0.1221 BFGS: 9942 14:37:57 -5.354127 0.0498 BFGS: 9943 14:37:57 -5.240358 0.0947 BFGS: 9944 14:37:57 -5.314235 0.0728 BFGS: 9945 14:37:57 -5.484891 0.0157 BFGS: 9946 14:37:57 -5.533920 0.0026 BFGS: 9947 14:37:57 -5.527233 0.0001 BFGS: 9948 14:37:57 -5.527393 0.0002 BFGS: 9949 14:37:57 -5.527393 0.0002 BFGS: 9950 14:37:57 -5.527393 0.0002 BFGS: 9951 14:37:57 -5.527393 0.0002 BFGS: 9952 14:37:57 -5.527393 0.0002 BFGS: 9953 14:37:57 -5.527379 0.1221 BFGS: 9954 14:37:57 -5.354125 0.0602 BFGS: 9955 14:37:57 -5.410117 0.0568 BFGS: 9956 14:37:57 -5.382740 0.0610 BFGS: 9957 14:37:57 -5.218283 0.1009 BFGS: 9958 14:37:57 -5.319439 0.0711 BFGS: 9959 14:37:57 -5.490444 0.0137 BFGS: 9960 14:37:57 -5.532918 0.1246 BFGS: 9961 14:37:57 -5.494627 0.0122 BFGS: 9962 14:37:57 -5.498018 0.0110 BFGS: 9963 14:37:57 -5.528168 0.0005 BFGS: 9964 14:37:57 -5.527382 0.0002 BFGS: 9965 14:37:57 -5.527379 0.1067 BFGS: 9966 14:37:57 -5.527367 0.1066 BFGS: 9967 14:37:57 -5.354114 0.0602 BFGS: 9968 14:37:57 -5.415322 0.0400 BFGS: 9969 14:37:57 -5.541360 0.1284 BFGS: 9970 14:37:57 -5.444779 0.0863 BFGS: 9971 14:37:57 -5.276563 0.0841 BFGS: 9972 14:37:57 -5.358236 0.0589 BFGS: 9973 14:37:57 -5.531776 0.0018 BFGS: 9974 14:37:57 -5.526883 0.1219 BFGS: 9975 14:37:57 -5.521972 0.0022 BFGS: 9976 14:37:57 -5.522055 0.0022 BFGS: 9977 14:37:57 -5.527555 0.0002 BFGS: 9978 14:37:57 -5.527383 0.1221 BFGS: 9979 14:37:57 -5.527239 0.0001 BFGS: 9980 14:37:57 -5.527239 0.0001 BFGS: 9981 14:37:57 -5.527225 0.1220 BFGS: 9982 14:37:57 -5.527081 0.0002 BFGS: 9983 14:37:57 -5.527081 0.0002 BFGS: 9984 14:37:57 -5.527081 0.0002 BFGS: 9985 14:37:57 -5.527081 0.0002 BFGS: 9986 14:37:57 -5.527068 0.1219 BFGS: 9987 14:37:57 -5.526910 0.1219 BFGS: 9988 14:37:57 -5.353674 0.0348 BFGS: 9989 14:37:57 -5.287340 0.0809 BFGS: 9990 14:37:57 -5.333523 0.0667 BFGS: 9991 14:37:57 -5.505452 0.0969 BFGS: 9992 14:37:57 -5.402286 0.0444 BFGS: 9993 14:37:57 -5.434297 0.0819 BFGS: 9994 14:37:57 -5.413501 0.0406 BFGS: 9995 14:37:57 -5.420383 0.0383 BFGS: 9996 14:37:57 -5.536017 0.0034 BFGS: 9997 14:37:57 -5.526783 0.1064 BFGS: 9998 14:37:57 -5.517336 0.1176 BFGS: 9999 14:37:57 -5.417817 0.0392 BFGS: 10000 14:37:57 -5.442385 0.0307 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 0.0002971502771557489 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca'] basis = [[0. 0. 0.]] cellpar = Cell([[5.860749344169833, -3.325340998794301e-16, -7.202536309233697e-33], [-2.9303746720849166, 5.075557817264065, -2.2235786881670758e-33], [1.8953230156020828e-32, 1.1915302266179049e-32, 5.4408627803379375]]) forces = [[0. 0. 0.]] stress = [ 2.97150277e-04 2.97150277e-04 2.96563769e-04 2.23097296e-37 -4.90569890e-37 1.89577463e-20] energy per atom = -5.4423852086016895 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0