element(s): ['Ca', 'O', 'Si'] AFLOW prototype label: AB3C_oI20_74_e_eg_a Parameter names: ['a', 'b/a', 'c/a', 'z2', 'z3', 'y4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.1015', '1.4095854', '1.0039792', '0.50154772', '0.038821765', '0.98017833'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0.25 0.50154772] [0. 0.25 0.03882177] [0.25 0.98017833 0.25 ] [0. 0. 0. ]] spacegroup = 74 cell = [[5.1015, 0, 0], [0, 7.191, 0], [0, 0, 5.1218]] ========================================= Step Time Energy fmax BFGS: 0 13:15:18 -295.358099 0.914321 BFGS: 1 13:15:18 -295.463263 0.819925 BFGS: 2 13:15:18 -295.793127 0.548482 BFGS: 3 13:15:18 -296.012810 0.455902 BFGS: 4 13:15:18 -296.138342 0.390636 BFGS: 5 13:15:18 -296.182641 0.293036 BFGS: 6 13:15:18 -296.185421 0.275182 BFGS: 7 13:15:18 -296.198149 0.171288 BFGS: 8 13:15:18 -296.205971 0.175144 BFGS: 9 13:15:18 -296.211068 0.087150 BFGS: 10 13:15:18 -296.212194 0.059564 BFGS: 11 13:15:18 -296.212581 0.039659 BFGS: 12 13:15:18 -296.212823 0.037930 BFGS: 13 13:15:19 -296.213051 0.037181 BFGS: 14 13:15:19 -296.213261 0.038145 BFGS: 15 13:15:19 -296.213394 0.038576 BFGS: 16 13:15:19 -296.213570 0.037184 BFGS: 17 13:15:19 -296.213848 0.042397 BFGS: 18 13:15:19 -296.214218 0.039975 BFGS: 19 13:15:19 -296.214414 0.018584 BFGS: 20 13:15:19 -296.214470 0.016209 BFGS: 21 13:15:19 -296.214456 0.015754 BFGS: 22 13:15:19 -296.214460 0.014634 BFGS: 23 13:15:19 -296.214480 0.011841 BFGS: 24 13:15:19 -296.214539 0.013779 BFGS: 25 13:15:20 -296.214578 0.011263 BFGS: 26 13:15:20 -296.214578 0.004449 BFGS: 27 13:15:20 -296.214573 0.000598 BFGS: 28 13:15:20 -296.214569 0.000060 BFGS: 29 13:15:20 -296.214573 0.000004 BFGS: 30 13:15:20 -296.214571 0.000001 BFGS: 31 13:15:20 -296.214599 0.000016 BFGS: 32 13:15:20 -296.214570 0.000622 BFGS: 33 13:15:20 -296.214574 0.000001 BFGS: 34 13:15:20 -296.214570 0.000001 BFGS: 35 13:15:20 -296.214570 0.000001 BFGS: 36 13:15:20 -296.214565 0.000001 BFGS: 37 13:15:20 -296.214603 0.000016 BFGS: 38 13:15:20 -296.214568 0.000002 BFGS: 39 13:15:20 -296.214568 0.000001 BFGS: 40 13:15:20 -296.214568 0.000001 BFGS: 41 13:15:20 -296.214571 0.000001 BFGS: 42 13:15:20 -296.214570 0.000000 BFGS: 43 13:15:21 -296.214574 0.000000 BFGS: 44 13:15:21 -296.214570 0.000000 BFGS: 45 13:15:21 -296.214574 0.000000 BFGS: 46 13:15:21 -296.214570 0.000000 BFGS: 47 13:15:21 -296.214604 0.000016 BFGS: 48 13:15:21 -296.214573 0.000001 BFGS: 49 13:15:21 -296.214566 0.000001 BFGS: 50 13:15:21 -296.214568 0.000001 BFGS: 51 13:15:21 -296.214568 0.000001 BFGS: 52 13:15:21 -296.214600 0.000016 BFGS: 53 13:15:21 -296.214572 0.000000 BFGS: 54 13:15:21 -296.214572 0.000000 BFGS: 55 13:15:21 -296.214573 0.000000 BFGS: 56 13:15:21 -296.214573 0.000000 BFGS: 57 13:15:21 -296.214603 0.000016 BFGS: 58 13:15:21 -296.214575 0.000001 BFGS: 59 13:15:21 -296.214565 0.000001 BFGS: 60 13:15:22 -296.214603 0.000016 BFGS: 61 13:15:22 -296.214598 0.000016 BFGS: 62 13:15:22 -296.214599 0.000016 BFGS: 63 13:15:23 -296.214601 0.000016 BFGS: 64 13:15:23 -296.214572 0.000001 BFGS: 65 13:15:23 -296.214569 0.000001 BFGS: 66 13:15:23 -296.214569 0.000001 BFGS: 67 13:15:23 -296.214564 0.000001 BFGS: 68 13:15:23 -296.214568 0.000001 BFGS: 69 13:15:23 -296.214598 0.000016 BFGS: 70 13:15:23 -296.214567 0.000001 BFGS: 71 13:15:24 -296.214567 0.000001 BFGS: 72 13:15:24 -296.214568 0.000001 BFGS: 73 13:15:24 -296.214568 0.000001 BFGS: 74 13:15:24 -296.214567 0.000001 BFGS: 75 13:15:24 -296.214570 0.000001 BFGS: 76 13:15:24 -296.214566 0.000001 BFGS: 77 13:15:24 -296.214592 0.000016 BFGS: 78 13:15:24 -296.214601 0.000016 BFGS: 79 13:15:24 -296.214569 0.000001 BFGS: 80 13:15:24 -296.214570 0.000001 BFGS: 81 13:15:24 -296.214564 0.000001 BFGS: 82 13:15:24 -296.214567 0.000001 BFGS: 83 13:15:24 -296.214595 0.000016 BFGS: 84 13:15:24 -296.214583 0.000005 BFGS: 85 13:15:25 -296.214570 0.000001 BFGS: 86 13:15:25 -296.214564 0.000001 BFGS: 87 13:15:25 -296.214574 0.000001 BFGS: 88 13:15:25 -296.214574 0.000001 BFGS: 89 13:15:25 -296.214571 0.000001 BFGS: 90 13:15:25 -296.214571 0.000001 BFGS: 91 13:15:25 -296.214571 0.000001 BFGS: 92 13:15:25 -296.214573 0.000001 BFGS: 93 13:15:25 -296.214570 0.000001 BFGS: 94 13:15:25 -296.214566 0.000001 BFGS: 95 13:15:25 -296.214602 0.000016 BFGS: 96 13:15:25 -296.214568 0.000001 BFGS: 97 13:15:25 -296.214569 0.000001 BFGS: 98 13:15:25 -296.214567 0.000001 BFGS: 99 13:15:26 -296.214569 0.000001 BFGS: 100 13:15:26 -296.214570 0.000001 BFGS: 101 13:15:26 -296.214570 0.000001 BFGS: 102 13:15:26 -296.214566 0.000001 BFGS: 103 13:15:26 -296.214572 0.000001 BFGS: 104 13:15:26 -296.214566 0.000001 BFGS: 105 13:15:26 -296.214572 0.000001 BFGS: 106 13:15:26 -296.214569 0.000001 BFGS: 107 13:15:26 -296.214571 0.000001 BFGS: 108 13:15:26 -296.214569 0.000001 BFGS: 109 13:15:26 -296.214574 0.000001 BFGS: 110 13:15:26 -296.214569 0.000001 BFGS: 111 13:15:26 -296.214629 0.000028 BFGS: 112 13:15:26 -296.214571 0.000002 BFGS: 113 13:15:26 -296.214570 0.000001 BFGS: 114 13:15:26 -296.214571 0.000001 BFGS: 115 13:15:26 -296.214572 0.000001 BFGS: 116 13:15:26 -296.214572 0.000001 BFGS: 117 13:15:26 -296.214602 0.000016 BFGS: 118 13:15:26 -296.214571 0.000003 BFGS: 119 13:15:26 -296.214570 0.000002 BFGS: 120 13:15:26 -296.214606 0.000016 BFGS: 121 13:15:26 -296.214600 0.000015 BFGS: 122 13:15:27 -296.214573 0.000008 BFGS: 123 13:15:27 -296.214572 0.000003 BFGS: 124 13:15:27 -296.214575 0.000001 BFGS: 125 13:15:27 -296.214577 0.000001 BFGS: 126 13:15:27 -296.214575 0.000001 BFGS: 127 13:15:27 -296.214572 0.000001 BFGS: 128 13:15:27 -296.214567 0.000001 BFGS: 129 13:15:27 -296.214573 0.000001 BFGS: 130 13:15:27 -296.214600 0.000016 BFGS: 131 13:15:27 -296.214575 0.000004 BFGS: 132 13:15:27 -296.214563 0.000003 BFGS: 133 13:15:27 -296.214568 0.000001 BFGS: 134 13:15:27 -296.214573 0.000001 BFGS: 135 13:15:27 -296.214569 0.000001 BFGS: 136 13:15:27 -296.214600 0.000016 BFGS: 137 13:15:27 -296.214569 0.000001 BFGS: 138 13:15:27 -296.214600 0.000016 BFGS: 139 13:15:27 -296.214567 0.000001 BFGS: 140 13:15:27 -296.214567 0.000001 BFGS: 141 13:15:27 -296.214568 0.000001 BFGS: 142 13:15:27 -296.214568 0.000001 BFGS: 143 13:15:27 -296.214568 0.000001 BFGS: 144 13:15:27 -296.214568 0.000001 BFGS: 145 13:15:27 -296.214568 0.000001 BFGS: 146 13:15:27 -296.214622 0.000027 BFGS: 147 13:15:27 -296.214575 0.000001 BFGS: 148 13:15:28 -296.214575 0.000001 BFGS: 149 13:15:28 -296.214606 0.000016 BFGS: 150 13:15:28 -296.214606 0.000016 BFGS: 151 13:15:28 -296.214573 0.000027 BFGS: 152 13:15:28 -296.214577 0.000011 BFGS: 153 13:15:28 -296.214576 0.000006 BFGS: 154 13:15:28 -296.214577 0.000004 BFGS: 155 13:15:28 -296.214565 0.000003 BFGS: 156 13:15:28 -296.214575 0.000002 BFGS: 157 13:15:28 -296.214573 0.000002 BFGS: 158 13:15:28 -296.214571 0.000002 BFGS: 159 13:15:28 -296.214603 0.000017 BFGS: 160 13:15:29 -296.214574 0.000002 BFGS: 161 13:15:29 -296.214573 0.000002 BFGS: 162 13:15:29 -296.214578 0.000002 BFGS: 163 13:15:29 -296.214596 0.000017 BFGS: 164 13:15:29 -296.214569 0.000003 BFGS: 165 13:15:29 -296.214575 0.000002 BFGS: 166 13:15:29 -296.214574 0.000003 BFGS: 167 13:15:29 -296.214574 0.000003 BFGS: 168 13:15:29 -296.214604 0.000015 BFGS: 169 13:15:29 -296.214574 0.000003 BFGS: 170 13:15:29 -296.214574 0.000003 BFGS: 171 13:15:29 -296.214574 0.000003 BFGS: 172 13:15:29 -296.214604 0.000015 BFGS: 173 13:15:29 -296.214604 0.000015 BFGS: 174 13:15:29 -296.214580 0.000003 BFGS: 175 13:15:29 -296.214576 0.000003 BFGS: 176 13:15:29 -296.214574 0.000003 BFGS: 177 13:15:29 -296.214570 0.000003 BFGS: 178 13:15:30 -296.214571 0.000003 BFGS: 179 13:15:30 -296.214571 0.000003 BFGS: 180 13:15:30 -296.214571 0.000003 BFGS: 181 13:15:30 -296.214574 0.000003 BFGS: 182 13:15:31 -296.214570 0.000003 BFGS: 183 13:15:31 -296.214570 0.000003 BFGS: 184 13:15:31 -296.214576 0.000002 BFGS: 185 13:15:31 -296.214573 0.000002 BFGS: 186 13:15:31 -296.214576 0.000002 BFGS: 187 13:15:31 -296.214576 0.000002 BFGS: 188 13:15:32 -296.214580 0.000002 BFGS: 189 13:15:32 -296.214579 0.000002 BFGS: 190 13:15:32 -296.214572 0.000002 BFGS: 191 13:15:32 -296.214572 0.000002 BFGS: 192 13:15:33 -296.214572 0.000002 BFGS: 193 13:15:34 -296.214572 0.000002 BFGS: 194 13:15:34 -296.214572 0.000002 BFGS: 195 13:15:34 -296.214572 0.000002 BFGS: 196 13:15:34 -296.214571 0.000002 BFGS: 197 13:15:34 -296.214572 0.000002 BFGS: 198 13:15:34 -296.214572 0.000002 BFGS: 199 13:15:34 -296.214572 0.000002 BFGS: 200 13:15:35 -296.214572 0.000002 BFGS: 201 13:15:35 -296.214572 0.000002 BFGS: 202 13:15:35 -296.214572 0.000002 BFGS: 203 13:15:35 -296.214572 0.000002 BFGS: 204 13:15:35 -296.214572 0.000002 BFGS: 205 13:15:35 -296.214570 0.000002 BFGS: 206 13:15:35 -296.214571 0.000002 BFGS: 207 13:15:35 -296.214571 0.000002 BFGS: 208 13:15:36 -296.214601 0.000017 BFGS: 209 13:15:36 -296.214578 0.000003 BFGS: 210 13:15:36 -296.214572 0.000003 BFGS: 211 13:15:36 -296.214576 0.000002 BFGS: 212 13:15:37 -296.214578 0.000002 BFGS: 213 13:15:37 -296.214576 0.000002 BFGS: 214 13:15:37 -296.214580 0.000002 BFGS: 215 13:15:37 -296.214580 0.000002 BFGS: 216 13:15:37 -296.214579 0.000002 BFGS: 217 13:15:37 -296.214579 0.000002 BFGS: 218 13:15:37 -296.214571 0.000002 BFGS: 219 13:15:37 -296.214570 0.000002 BFGS: 220 13:15:37 -296.214567 0.000002 BFGS: 221 13:15:38 -296.214566 0.000002 BFGS: 222 13:15:38 -296.214566 0.000002 BFGS: 223 13:15:38 -296.214566 0.000002 BFGS: 224 13:15:38 -296.214567 0.000002 BFGS: 225 13:15:39 -296.214598 0.000016 BFGS: 226 13:15:39 -296.214578 0.000003 BFGS: 227 13:15:39 -296.214603 0.000016 BFGS: 228 13:15:39 -296.214577 0.000003 BFGS: 229 13:15:39 -296.214576 0.000003 BFGS: 230 13:15:39 -296.214574 0.000003 BFGS: 231 13:15:40 -296.214629 0.000028 BFGS: 232 13:15:40 -296.214570 0.000003 BFGS: 233 13:15:41 -296.214575 0.000003 BFGS: 234 13:15:41 -296.214604 0.000016 BFGS: 235 13:15:41 -296.214599 0.000014 BFGS: 236 13:15:41 -296.214570 0.000003 BFGS: 237 13:15:41 -296.214575 0.000003 BFGS: 238 13:15:42 -296.214571 0.000003 BFGS: 239 13:15:42 -296.214575 0.000003 BFGS: 240 13:15:43 -296.214604 0.000016 BFGS: 241 13:15:43 -296.214570 0.000003 BFGS: 242 13:15:43 -296.214574 0.000003 BFGS: 243 13:15:44 -296.214575 0.000003 BFGS: 244 13:15:44 -296.214574 0.000003 BFGS: 245 13:15:44 -296.214574 0.000003 BFGS: 246 13:15:44 -296.214574 0.000003 BFGS: 247 13:15:44 -296.214574 0.000003 BFGS: 248 13:15:44 -296.214576 0.000003 BFGS: 249 13:15:44 -296.214575 0.000003 BFGS: 250 13:15:44 -296.214574 0.000003 BFGS: 251 13:15:44 -296.214576 0.000003 BFGS: 252 13:15:44 -296.214574 0.000003 BFGS: 253 13:15:45 -296.214605 0.000015 BFGS: 254 13:15:45 -296.214574 0.000003 BFGS: 255 13:15:45 -296.214575 0.000003 BFGS: 256 13:15:45 -296.214574 0.000003 BFGS: 257 13:15:46 -296.214574 0.000003 BFGS: 258 13:15:46 -296.214605 0.000015 BFGS: 259 13:15:46 -296.214604 0.000015 BFGS: 260 13:15:46 -296.214567 0.000003 BFGS: 261 13:15:46 -296.214600 0.000016 BFGS: 262 13:15:47 -296.214566 0.000003 BFGS: 263 13:15:47 -296.214605 0.000016 BFGS: 264 13:15:47 -296.214605 0.000014 BFGS: 265 13:15:47 -296.214571 0.000003 BFGS: 266 13:15:47 -296.214574 0.000003 BFGS: 267 13:15:47 -296.214572 0.000003 BFGS: 268 13:15:47 -296.214628 0.000028 BFGS: 269 13:15:48 -296.214597 0.000014 BFGS: 270 13:15:48 -296.214568 0.000003 BFGS: 271 13:15:48 -296.214574 0.000003 BFGS: 272 13:15:48 -296.214602 0.000016 BFGS: 273 13:15:49 -296.214568 0.000003 BFGS: 274 13:15:49 -296.214573 0.000003 BFGS: 275 13:15:49 -296.214628 0.000027 BFGS: 276 13:15:49 -296.214599 0.000016 BFGS: 277 13:15:49 -296.214568 0.000003 BFGS: 278 13:15:49 -296.214573 0.000003 BFGS: 279 13:15:50 -296.214599 0.000016 BFGS: 280 13:15:50 -296.214572 0.000003 BFGS: 281 13:15:50 -296.214601 0.000016 BFGS: 282 13:15:50 -296.214604 0.000016 BFGS: 283 13:15:50 -296.214574 0.000003 BFGS: 284 13:15:51 -296.214570 0.000003 BFGS: 285 13:15:51 -296.214605 0.000014 BFGS: 286 13:15:51 -296.214574 0.000003 BFGS: 287 13:15:51 -296.214571 0.000003 BFGS: 288 13:15:51 -296.214571 0.000003 BFGS: 289 13:15:51 -296.214573 0.000003 BFGS: 290 13:15:51 -296.214569 0.000003 BFGS: 291 13:15:51 -296.214573 0.000003 BFGS: 292 13:15:51 -296.214573 0.000003 BFGS: 293 13:15:52 -296.214573 0.000003 BFGS: 294 13:15:52 -296.214601 0.000016 BFGS: 295 13:15:52 -296.214573 0.000003 BFGS: 296 13:15:52 -296.214574 0.000003 BFGS: 297 13:15:52 -296.214574 0.000003 BFGS: 298 13:15:52 -296.214574 0.000003 BFGS: 299 13:15:52 -296.214604 0.000016 BFGS: 300 13:15:52 -296.214573 0.000003 BFGS: 301 13:15:52 -296.214573 0.000003 BFGS: 302 13:15:52 -296.214571 0.000003 BFGS: 303 13:15:53 -296.214574 0.000003 BFGS: 304 13:15:53 -296.214604 0.000016 BFGS: 305 13:15:53 -296.214574 0.000003 BFGS: 306 13:15:53 -296.214629 0.000027 BFGS: 307 13:15:53 -296.214576 0.000003 BFGS: 308 13:15:53 -296.214575 0.000003 BFGS: 309 13:15:54 -296.214571 0.000003 BFGS: 310 13:15:54 -296.214601 0.000014 BFGS: 311 13:15:54 -296.214573 0.000003 BFGS: 312 13:15:55 -296.214574 0.000003 BFGS: 313 13:15:55 -296.214571 0.000003 BFGS: 314 13:15:55 -296.214604 0.000015 BFGS: 315 13:15:55 -296.214603 0.000014 BFGS: 316 13:15:55 -296.214575 0.000003 BFGS: 317 13:15:55 -296.214570 0.000004 BFGS: 318 13:15:55 -296.214573 0.000003 BFGS: 319 13:15:56 -296.214571 0.000004 BFGS: 320 13:15:56 -296.214573 0.000003 BFGS: 321 13:15:56 -296.214571 0.000004 BFGS: 322 13:15:56 -296.214604 0.000014 BFGS: 323 13:15:57 -296.214573 0.000003 BFGS: 324 13:15:57 -296.214571 0.000004 BFGS: 325 13:15:57 -296.214571 0.000004 BFGS: 326 13:15:57 -296.214573 0.000003 BFGS: 327 13:15:58 -296.214571 0.000004 BFGS: 328 13:15:58 -296.214574 0.000003 BFGS: 329 13:15:58 -296.214571 0.000003 BFGS: 330 13:15:59 -296.214574 0.000003 BFGS: 331 13:15:59 -296.214571 0.000003 BFGS: 332 13:15:59 -296.214574 0.000003 BFGS: 333 13:15:59 -296.214601 0.000014 BFGS: 334 13:15:59 -296.214573 0.000003 BFGS: 335 13:15:59 -296.214573 0.000003 BFGS: 336 13:16:00 -296.214571 0.000003 BFGS: 337 13:16:00 -296.214574 0.000003 BFGS: 338 13:16:00 -296.214571 0.000003 BFGS: 339 13:16:00 -296.214574 0.000003 BFGS: 340 13:16:00 -296.214571 0.000003 BFGS: 341 13:16:00 -296.214574 0.000003 BFGS: 342 13:16:01 -296.214571 0.000003 BFGS: 343 13:16:02 -296.214574 0.000003 BFGS: 344 13:16:02 -296.214571 0.000003 BFGS: 345 13:16:02 -296.214574 0.000003 BFGS: 346 13:16:02 -296.214571 0.000003 BFGS: 347 13:16:03 -296.214574 0.000003 BFGS: 348 13:16:03 -296.214604 0.000014 BFGS: 349 13:16:03 -296.214574 0.000003 BFGS: 350 13:16:03 -296.214571 0.000003 BFGS: 351 13:16:03 -296.214604 0.000014 BFGS: 352 13:16:04 -296.214573 0.000003 BFGS: 353 13:16:04 -296.214601 0.000015 BFGS: 354 13:16:04 -296.214573 0.000003 BFGS: 355 13:16:04 -296.214601 0.000014 BFGS: 356 13:16:04 -296.214601 0.000015 BFGS: 357 13:16:04 -296.214602 0.000014 BFGS: 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9865 13:24:47 -296.214574 0.000003 BFGS: 9866 13:24:47 -296.214574 0.000003 BFGS: 9867 13:24:47 -296.214575 0.000003 BFGS: 9868 13:24:47 -296.214575 0.000003 BFGS: 9869 13:24:47 -296.214575 0.000003 BFGS: 9870 13:24:47 -296.214575 0.000003 BFGS: 9871 13:24:48 -296.214605 0.000013 BFGS: 9872 13:24:48 -296.214574 0.000003 BFGS: 9873 13:24:48 -296.214575 0.000003 BFGS: 9874 13:24:48 -296.214575 0.000003 BFGS: 9875 13:24:48 -296.214575 0.000003 BFGS: 9876 13:24:48 -296.214575 0.000003 BFGS: 9877 13:24:48 -296.214575 0.000003 BFGS: 9878 13:24:48 -296.214575 0.000003 BFGS: 9879 13:24:48 -296.214575 0.000003 BFGS: 9880 13:24:48 -296.214575 0.000003 BFGS: 9881 13:24:48 -296.214575 0.000003 BFGS: 9882 13:24:48 -296.214575 0.000003 BFGS: 9883 13:24:48 -296.214575 0.000003 BFGS: 9884 13:24:48 -296.214575 0.000003 BFGS: 9885 13:24:48 -296.214575 0.000003 BFGS: 9886 13:24:48 -296.214605 0.000014 BFGS: 9887 13:24:48 -296.214575 0.000003 BFGS: 9888 13:24:48 -296.214575 0.000003 BFGS: 9889 13:24:49 -296.214575 0.000003 BFGS: 9890 13:24:49 -296.214605 0.000014 BFGS: 9891 13:24:49 -296.214575 0.000003 BFGS: 9892 13:24:49 -296.214575 0.000003 BFGS: 9893 13:24:49 -296.214605 0.000014 BFGS: 9894 13:24:49 -296.214575 0.000003 BFGS: 9895 13:24:49 -296.214575 0.000003 BFGS: 9896 13:24:49 -296.214575 0.000003 BFGS: 9897 13:24:49 -296.214605 0.000014 BFGS: 9898 13:24:49 -296.214575 0.000003 BFGS: 9899 13:24:50 -296.214575 0.000003 BFGS: 9900 13:24:50 -296.214575 0.000003 BFGS: 9901 13:24:50 -296.214575 0.000003 BFGS: 9902 13:24:50 -296.214605 0.000014 BFGS: 9903 13:24:50 -296.214575 0.000003 BFGS: 9904 13:24:50 -296.214575 0.000003 BFGS: 9905 13:24:50 -296.214575 0.000003 BFGS: 9906 13:24:50 -296.214575 0.000003 BFGS: 9907 13:24:50 -296.214605 0.000014 BFGS: 9908 13:24:51 -296.214605 0.000014 BFGS: 9909 13:24:51 -296.214574 0.000003 BFGS: 9910 13:24:51 -296.214575 0.000003 BFGS: 9911 13:24:51 -296.214575 0.000003 BFGS: 9912 13:24:51 -296.214575 0.000003 BFGS: 9913 13:24:52 -296.214575 0.000003 BFGS: 9914 13:24:52 -296.214575 0.000003 BFGS: 9915 13:24:52 -296.214575 0.000003 BFGS: 9916 13:24:52 -296.214575 0.000003 BFGS: 9917 13:24:52 -296.214575 0.000003 BFGS: 9918 13:24:52 -296.214575 0.000003 BFGS: 9919 13:24:53 -296.214575 0.000003 BFGS: 9920 13:24:53 -296.214575 0.000003 BFGS: 9921 13:24:53 -296.214605 0.000014 BFGS: 9922 13:24:53 -296.214575 0.000003 BFGS: 9923 13:24:53 -296.214575 0.000003 BFGS: 9924 13:24:53 -296.214605 0.000014 BFGS: 9925 13:24:53 -296.214605 0.000013 BFGS: 9926 13:24:53 -296.214605 0.000013 BFGS: 9927 13:24:53 -296.214575 0.000003 BFGS: 9928 13:24:53 -296.214574 0.000003 BFGS: 9929 13:24:53 -296.214574 0.000003 BFGS: 9930 13:24:53 -296.214574 0.000003 BFGS: 9931 13:24:53 -296.214575 0.000003 BFGS: 9932 13:24:54 -296.214575 0.000003 BFGS: 9933 13:24:54 -296.214605 0.000013 BFGS: 9934 13:24:54 -296.214574 0.000003 BFGS: 9935 13:24:54 -296.214605 0.000013 BFGS: 9936 13:24:54 -296.214574 0.000003 BFGS: 9937 13:24:54 -296.214574 0.000003 BFGS: 9938 13:24:54 -296.214574 0.000003 BFGS: 9939 13:24:54 -296.214574 0.000003 BFGS: 9940 13:24:54 -296.214574 0.000003 BFGS: 9941 13:24:54 -296.214575 0.000003 BFGS: 9942 13:24:54 -296.214575 0.000003 BFGS: 9943 13:24:54 -296.214605 0.000014 BFGS: 9944 13:24:55 -296.214574 0.000003 BFGS: 9945 13:24:55 -296.214605 0.000013 BFGS: 9946 13:24:55 -296.214574 0.000003 BFGS: 9947 13:24:55 -296.214605 0.000013 BFGS: 9948 13:24:55 -296.214574 0.000003 BFGS: 9949 13:24:55 -296.214574 0.000003 BFGS: 9950 13:24:55 -296.214574 0.000003 BFGS: 9951 13:24:55 -296.214574 0.000003 BFGS: 9952 13:24:55 -296.214605 0.000013 BFGS: 9953 13:24:55 -296.214604 0.000013 BFGS: 9954 13:24:55 -296.214574 0.000003 BFGS: 9955 13:24:55 -296.214574 0.000003 BFGS: 9956 13:24:55 -296.214604 0.000013 BFGS: 9957 13:24:56 -296.214604 0.000013 BFGS: 9958 13:24:56 -296.214574 0.000003 BFGS: 9959 13:24:56 -296.214574 0.000003 BFGS: 9960 13:24:56 -296.214574 0.000003 BFGS: 9961 13:24:56 -296.214574 0.000003 BFGS: 9962 13:24:56 -296.214574 0.000003 BFGS: 9963 13:24:56 -296.214574 0.000003 BFGS: 9964 13:24:56 -296.214574 0.000003 BFGS: 9965 13:24:56 -296.214574 0.000003 BFGS: 9966 13:24:56 -296.214574 0.000003 BFGS: 9967 13:24:56 -296.214574 0.000003 BFGS: 9968 13:24:56 -296.214604 0.000013 BFGS: 9969 13:24:57 -296.214574 0.000003 BFGS: 9970 13:24:57 -296.214574 0.000003 BFGS: 9971 13:24:57 -296.214574 0.000003 BFGS: 9972 13:24:57 -296.214574 0.000003 BFGS: 9973 13:24:57 -296.214574 0.000003 BFGS: 9974 13:24:57 -296.214574 0.000003 BFGS: 9975 13:24:57 -296.214604 0.000013 BFGS: 9976 13:24:57 -296.214574 0.000003 BFGS: 9977 13:24:57 -296.214574 0.000003 BFGS: 9978 13:24:57 -296.214574 0.000003 BFGS: 9979 13:24:57 -296.214574 0.000003 BFGS: 9980 13:24:57 -296.214604 0.000013 BFGS: 9981 13:24:57 -296.214574 0.000003 BFGS: 9982 13:24:57 -296.214604 0.000013 BFGS: 9983 13:24:57 -296.214574 0.000003 BFGS: 9984 13:24:57 -296.214574 0.000003 BFGS: 9985 13:24:57 -296.214574 0.000003 BFGS: 9986 13:24:57 -296.214574 0.000003 BFGS: 9987 13:24:57 -296.214574 0.000003 BFGS: 9988 13:24:57 -296.214604 0.000013 BFGS: 9989 13:24:57 -296.214604 0.000013 BFGS: 9990 13:24:57 -296.214574 0.000003 BFGS: 9991 13:24:57 -296.214574 0.000003 BFGS: 9992 13:24:58 -296.214574 0.000003 BFGS: 9993 13:24:58 -296.214604 0.000013 BFGS: 9994 13:24:58 -296.214574 0.000003 BFGS: 9995 13:24:58 -296.214574 0.000003 BFGS: 9996 13:24:58 -296.214574 0.000003 BFGS: 9997 13:24:58 -296.214574 0.000003 BFGS: 9998 13:24:58 -296.214574 0.000003 BFGS: 9999 13:24:58 -296.214574 0.000003 BFGS: 10000 13:24:58 -296.214574 0.000003 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 3.397305078640771e-08 eV/Angstrom Maximum stress component: 3.4295248730323166e-07 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[2.33856439e-36 2.50000000e-01 5.00000000e-01] [3.93216424e-36 7.50000000e-01 5.00000000e-01] [5.00000000e-01 7.50000000e-01 2.06276116e-10] [5.00000000e-01 2.50000000e-01 1.00000000e+00] [5.22863290e-37 2.50000000e-01 1.18717361e-09] [0.00000000e+00 7.50000000e-01 9.99999999e-01] [5.00000000e-01 7.50000000e-01 5.00000001e-01] [5.00000000e-01 2.50000000e-01 4.99999999e-01] [2.50000000e-01 9.99999999e-01 2.50000000e-01] [7.50000000e-01 5.00000001e-01 2.50000000e-01] [7.50000000e-01 4.99999999e-01 7.50000000e-01] [2.50000000e-01 6.20155741e-10 7.50000000e-01] [7.50000000e-01 6.20155710e-10 7.50000000e-01] [2.50000000e-01 4.99999999e-01 7.50000000e-01] [2.50000000e-01 5.00000001e-01 2.50000000e-01] [7.50000000e-01 9.99999999e-01 2.50000000e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.09175553e-52 5.00000000e-01]] cellpar = Cell([[5.046971780042397, -1.305961771975893e-37, 0.0], [1.3790033821036632e-36, 7.137495942844427, 0.0], [0.0, 0.0, 5.046971779588937]]) forces = [[ 0.00000000e+00 0.00000000e+00 -1.70383768e-08] [ 3.39950580e-67 1.75952860e-30 1.70383768e-08] [ 0.00000000e+00 0.00000000e+00 -1.70383768e-08] [ 0.00000000e+00 0.00000000e+00 1.70383768e-08] [ 0.00000000e+00 0.00000000e+00 -2.82365049e-08] [-1.10483939e-67 -5.71846794e-31 2.82365049e-08] [-1.73374796e-66 -8.97359584e-30 -2.82365049e-08] [ 0.00000000e+00 0.00000000e+00 2.82365049e-08] [ 4.00776692e-22 3.39730508e-08 -6.67961153e-22] [-6.56377983e-45 -3.39730508e-08 4.00776692e-22] [ 4.00776692e-22 3.39730508e-08 1.06873785e-21] [ 1.20233008e-21 -3.39730508e-08 6.67961153e-22] [-4.00776692e-22 -3.39730508e-08 6.67961153e-22] [-1.87029123e-21 3.39730508e-08 6.67961153e-22] [-4.00776692e-22 -3.39730508e-08 0.00000000e+00] [ 4.00776692e-22 3.39730508e-08 9.35145615e-22] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-3.42689722e-07 -3.27729585e-07 -3.42952487e-07 0.00000000e+00 0.00000000e+00 -6.04287738e-44] energy per atom = -14.81072869691549 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB3C_oI20_74_e_eg_a, while relaxed is AB3C_cP5_221_a_c_b. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.