element(s): ['Ce', 'O'] AFLOW prototype label: A7B12_hR19_148_af_2f Parameter names: ['a', 'c/a', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.475167', '0.93266158', '0.60595724', '0.30348989', '0.13953899', '0.58379142', '0.17740246', '0.43403903', '0.3166998', '0.069462061', '0.93581727'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ce', 'Ce', 'O', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.78987695 0.04617215 0.34966204] [0.03562806 0.22100851 0.39841097] [0.49515756 0.37119765 0.44065971]] spacegroup = 148 cell = [[10.4752, 0, 0], [-5.2376, 9.0717893097228, 0], [0, 0, 9.7698]] ========================================= Step Time Energy fmax BFGS: 0 17:02:06 -487.765213 82.8506 BFGS: 1 17:02:06 -542.464952 74.3453 BFGS: 2 17:02:07 -572.547476 71.3288 BFGS: 3 17:02:07 -596.972255 69.0064 BFGS: 4 17:02:07 -616.738876 66.9058 BFGS: 5 17:02:07 -634.097213 65.3216 BFGS: 6 17:02:07 -647.042769 63.4104 BFGS: 7 17:02:07 -659.294306 61.8860 BFGS: 8 17:02:07 -671.233865 60.4949 BFGS: 9 17:02:07 -682.860820 58.8617 BFGS: 10 17:02:07 -694.968105 57.2624 BFGS: 11 17:02:07 -707.152807 55.6372 BFGS: 12 17:02:07 -719.378118 54.0041 BFGS: 13 17:02:07 -731.596962 52.3650 BFGS: 14 17:02:07 -743.789118 50.7256 BFGS: 15 17:02:08 -755.928551 49.0837 BFGS: 16 17:02:08 -768.009298 47.4411 BFGS: 17 17:02:08 -780.015538 45.7968 BFGS: 18 17:02:08 -791.933391 44.1510 BFGS: 19 17:02:08 -803.743457 42.5174 BFGS: 20 17:02:08 -815.413728 40.8815 BFGS: 21 17:02:08 -826.940567 39.2476 BFGS: 22 17:02:08 -838.304638 37.6313 BFGS: 23 17:02:08 -849.471630 36.0171 BFGS: 24 17:02:09 -860.446670 34.4083 BFGS: 25 17:02:09 -871.224717 32.8042 BFGS: 26 17:02:09 -881.807946 31.2033 BFGS: 27 17:02:09 -892.204025 29.6064 BFGS: 28 17:02:09 -902.418839 28.0130 BFGS: 29 17:02:09 -912.449746 26.4234 BFGS: 30 17:02:09 -922.285151 24.8436 BFGS: 31 17:02:10 -931.884355 23.2735 BFGS: 32 17:02:10 -941.189479 21.7251 BFGS: 33 17:02:10 -950.112594 20.2172 BFGS: 34 17:02:10 -958.538186 18.7500 BFGS: 35 17:02:10 -966.362150 17.3407 BFGS: 36 17:02:10 -973.483804 16.0087 BFGS: 37 17:02:11 -979.822300 14.7547 BFGS: 38 17:02:11 -985.349790 13.5875 BFGS: 39 17:02:11 -990.068857 12.5122 BFGS: 40 17:02:11 -994.018833 11.5213 BFGS: 41 17:02:11 -997.264542 10.6141 BFGS: 42 17:02:12 -999.881220 9.7837 BFGS: 43 17:02:12 -1001.950231 9.0307 BFGS: 44 17:02:12 -1003.548791 8.3456 BFGS: 45 17:02:12 -1004.748414 7.7290 BFGS: 46 17:02:12 -1005.625209 7.1829 BFGS: 47 17:02:12 -1006.251817 6.7003 BFGS: 48 17:02:12 -1006.696982 6.2783 BFGS: 49 17:02:12 -1007.023793 5.9225 BFGS: 50 17:02:13 -1007.285357 5.6278 BFGS: 51 17:02:13 -1007.519148 5.3869 BFGS: 52 17:02:13 -1007.746578 5.1923 BFGS: 53 17:02:13 -1007.975299 5.0355 BFGS: 54 17:02:13 -1008.207615 4.9093 BFGS: 55 17:02:13 -1008.432122 4.8060 BFGS: 56 17:02:13 -1008.640747 4.7260 BFGS: 57 17:02:13 -1008.837222 4.6562 BFGS: 58 17:02:13 -1009.024527 4.5970 BFGS: 59 17:02:13 -1009.204702 4.5392 BFGS: 60 17:02:13 -1009.380528 4.4844 BFGS: 61 17:02:13 -1009.551005 4.4323 BFGS: 62 17:02:14 -1009.718313 4.3807 BFGS: 63 17:02:14 -1009.882748 4.3279 BFGS: 64 17:02:14 -1010.044870 4.2759 BFGS: 65 17:02:14 -1010.205027 4.2242 BFGS: 66 17:02:14 -1010.363481 4.1728 BFGS: 67 17:02:14 -1010.520434 4.1214 BFGS: 68 17:02:14 -1010.676043 4.0695 BFGS: 69 17:02:14 -1010.830276 4.0177 BFGS: 70 17:02:14 -1010.983491 3.9662 BFGS: 71 17:02:14 -1011.135697 3.9149 BFGS: 72 17:02:14 -1011.286923 3.8638 BFGS: 73 17:02:15 -1011.437264 3.8150 BFGS: 74 17:02:15 -1011.586694 3.7645 BFGS: 75 17:02:15 -1011.735176 3.7138 BFGS: 76 17:02:15 -1011.882723 3.6631 BFGS: 77 17:02:15 -1012.029434 3.6147 BFGS: 78 17:02:15 -1012.175191 3.5636 BFGS: 79 17:02:15 -1012.320054 3.5127 BFGS: 80 17:02:15 -1012.464111 3.4619 BFGS: 81 17:02:15 -1012.607232 3.4112 BFGS: 82 17:02:15 -1012.749617 3.3625 BFGS: 83 17:02:15 -1012.891016 3.3113 BFGS: 84 17:02:15 -1013.031659 3.2588 BFGS: 85 17:02:16 -1013.171493 3.2074 BFGS: 86 17:02:16 -1013.310653 3.1564 BFGS: 87 17:02:16 -1013.449039 3.1086 BFGS: 88 17:02:16 -1013.586547 3.0575 BFGS: 89 17:02:16 -1013.723307 3.0063 BFGS: 90 17:02:16 -1013.859306 2.9553 BFGS: 91 17:02:16 -1013.994550 2.9042 BFGS: 92 17:02:17 -1014.129203 2.8512 BFGS: 93 17:02:17 -1014.263016 2.7995 BFGS: 94 17:02:17 -1014.396176 2.7479 BFGS: 95 17:02:17 -1014.528823 2.6988 BFGS: 96 17:02:17 -1014.660502 2.6537 BFGS: 97 17:02:17 -1014.791783 2.6102 BFGS: 98 17:02:17 -1014.922228 2.5651 BFGS: 99 17:02:18 -1015.052219 2.5205 BFGS: 100 17:02:18 -1015.181741 2.4758 BFGS: 101 17:02:18 -1015.310807 2.4310 BFGS: 102 17:02:18 -1015.439441 2.3862 BFGS: 103 17:02:18 -1015.567673 2.3412 BFGS: 104 17:02:18 -1015.695536 2.2961 BFGS: 105 17:02:18 -1015.823066 2.2510 BFGS: 106 17:02:18 -1015.950298 2.2058 BFGS: 107 17:02:18 -1016.077478 2.1603 BFGS: 108 17:02:19 -1016.204161 2.1142 BFGS: 109 17:02:19 -1016.330741 2.0683 BFGS: 110 17:02:19 -1016.457218 2.0225 BFGS: 111 17:02:19 -1016.583620 1.9767 BFGS: 112 17:02:19 -1016.710055 1.9321 BFGS: 113 17:02:19 -1016.836351 1.8865 BFGS: 114 17:02:19 -1016.962828 1.8429 BFGS: 115 17:02:19 -1017.089385 1.7973 BFGS: 116 17:02:20 -1017.216101 1.7521 BFGS: 117 17:02:20 -1017.343016 1.7074 BFGS: 118 17:02:20 -1017.469954 1.6635 BFGS: 119 17:02:20 -1017.597070 1.6197 BFGS: 120 17:02:20 -1017.724565 1.5772 BFGS: 121 17:02:21 -1017.852310 1.5340 BFGS: 122 17:02:21 -1017.980273 1.4916 BFGS: 123 17:02:21 -1018.108457 1.4501 BFGS: 124 17:02:21 -1018.236730 1.4378 BFGS: 125 17:02:21 -1018.365274 1.4447 BFGS: 126 17:02:21 -1018.493791 1.4530 BFGS: 127 17:02:21 -1018.622487 1.4609 BFGS: 128 17:02:21 -1018.751336 1.4685 BFGS: 129 17:02:22 -1018.880305 1.4758 BFGS: 130 17:02:22 -1019.009363 1.4829 BFGS: 131 17:02:22 -1019.138606 1.4901 BFGS: 132 17:02:22 -1019.268509 1.4964 BFGS: 133 17:02:22 -1019.398431 1.5020 BFGS: 134 17:02:22 -1019.528281 1.5085 BFGS: 135 17:02:22 -1019.658101 1.5147 BFGS: 136 17:02:22 -1019.787855 1.5204 BFGS: 137 17:02:23 -1019.917507 1.5259 BFGS: 138 17:02:23 -1020.047020 1.5309 BFGS: 139 17:02:23 -1020.176373 1.5356 BFGS: 140 17:02:23 -1020.305443 1.5407 BFGS: 141 17:02:23 -1020.434261 1.5450 BFGS: 142 17:02:23 -1020.562831 1.5486 BFGS: 143 17:02:23 -1020.691092 1.5516 BFGS: 144 17:02:23 -1020.818985 1.5540 BFGS: 145 17:02:24 -1020.946458 1.5558 BFGS: 146 17:02:24 -1021.073456 1.5571 BFGS: 147 17:02:24 -1021.199978 1.5598 BFGS: 148 17:02:24 -1021.325999 1.5605 BFGS: 149 17:02:24 -1021.451274 1.5630 BFGS: 150 17:02:24 -1021.576156 1.5633 BFGS: 151 17:02:24 -1021.700450 1.5626 BFGS: 152 17:02:24 -1021.824038 1.5608 BFGS: 153 17:02:25 -1021.946822 1.5582 BFGS: 154 17:02:25 -1022.068717 1.5548 BFGS: 155 17:02:25 -1022.189999 1.5525 BFGS: 156 17:02:25 -1022.309943 1.5492 BFGS: 157 17:02:25 -1022.428920 1.5446 BFGS: 158 17:02:25 -1022.546824 1.5389 BFGS: 159 17:02:25 -1022.663565 1.5324 BFGS: 160 17:02:25 -1022.779065 1.5252 BFGS: 161 17:02:26 -1022.893254 1.5173 BFGS: 162 17:02:26 -1023.006286 1.5110 BFGS: 163 17:02:26 -1023.117742 1.5021 BFGS: 164 17:02:26 -1023.227760 1.4926 BFGS: 165 17:02:26 -1023.336339 1.4828 BFGS: 166 17:02:26 -1023.443277 1.4724 BFGS: 167 17:02:26 -1023.548626 1.4613 BFGS: 168 17:02:26 -1023.652319 1.4497 BFGS: 169 17:02:26 -1023.754305 1.4375 BFGS: 170 17:02:26 -1023.854540 1.4248 BFGS: 171 17:02:26 -1023.952988 1.4118 BFGS: 172 17:02:26 -1024.049766 1.3964 BFGS: 173 17:02:26 -1024.144449 1.4221 BFGS: 174 17:02:26 -1024.237422 1.4514 BFGS: 175 17:02:26 -1024.328629 1.4809 BFGS: 176 17:02:27 -1024.418038 1.5105 BFGS: 177 17:02:27 -1024.505637 1.5403 BFGS: 178 17:02:27 -1024.591429 1.5702 BFGS: 179 17:02:27 -1024.675432 1.6002 BFGS: 180 17:02:27 -1024.757675 1.6303 BFGS: 181 17:02:27 -1024.838198 1.6605 BFGS: 182 17:02:27 -1024.917168 1.6907 BFGS: 183 17:02:27 -1024.994330 1.7211 BFGS: 184 17:02:27 -1025.070061 1.7515 BFGS: 185 17:02:27 -1025.144644 1.7807 BFGS: 186 17:02:28 -1025.217834 1.8108 BFGS: 187 17:02:28 -1025.289938 1.8412 BFGS: 188 17:02:28 -1025.361013 1.8717 BFGS: 189 17:02:28 -1025.431146 1.9022 BFGS: 190 17:02:28 -1025.500442 1.9327 BFGS: 191 17:02:28 -1025.569062 1.9653 BFGS: 192 17:02:28 -1025.637096 1.9957 BFGS: 193 17:02:28 -1025.704832 2.0260 BFGS: 194 17:02:28 -1025.772193 2.0560 BFGS: 195 17:02:28 -1025.839438 2.0862 BFGS: 196 17:02:29 -1025.906700 2.1165 BFGS: 197 17:02:29 -1025.974109 2.1469 BFGS: 198 17:02:29 -1026.041793 2.1773 BFGS: 199 17:02:29 -1026.109859 2.2079 BFGS: 200 17:02:29 -1026.178372 2.2385 BFGS: 201 17:02:29 -1026.247136 2.2693 BFGS: 202 17:02:29 -1026.316615 2.2997 BFGS: 203 17:02:29 -1026.387438 2.3301 BFGS: 204 17:02:29 -1026.459463 2.3647 BFGS: 205 17:02:29 -1026.532946 2.3994 BFGS: 206 17:02:30 -1026.608173 2.4346 BFGS: 207 17:02:30 -1026.685424 2.4704 BFGS: 208 17:02:30 -1026.764977 2.5069 BFGS: 209 17:02:30 -1026.847255 2.5439 BFGS: 210 17:02:30 -1026.932585 2.5852 BFGS: 211 17:02:30 -1027.021386 2.6249 BFGS: 212 17:02:30 -1027.113722 2.6651 BFGS: 213 17:02:30 -1027.210000 2.7061 BFGS: 214 17:02:30 -1027.310403 2.7470 BFGS: 215 17:02:31 -1027.415244 2.7891 BFGS: 216 17:02:31 -1027.524955 2.8322 BFGS: 217 17:02:31 -1027.639874 2.8750 BFGS: 218 17:02:31 -1027.760565 2.9204 BFGS: 219 17:02:31 -1027.888712 2.9674 BFGS: 220 17:02:31 -1028.023545 3.0177 BFGS: 221 17:02:31 -1028.165023 3.0653 BFGS: 222 17:02:31 -1028.313750 3.1139 BFGS: 223 17:02:31 -1028.469864 3.1633 BFGS: 224 17:02:32 -1028.633786 3.2134 BFGS: 225 17:02:32 -1028.805940 3.2643 BFGS: 226 17:02:32 -1028.986804 3.3159 BFGS: 227 17:02:32 -1029.176905 3.3684 BFGS: 228 17:02:32 -1029.376527 3.4221 BFGS: 229 17:02:32 -1029.586374 3.4758 BFGS: 230 17:02:32 -1029.807060 3.5290 BFGS: 231 17:02:32 -1030.038547 3.5855 BFGS: 232 17:02:33 -1030.281229 3.6425 BFGS: 233 17:02:33 -1030.535440 3.7000 BFGS: 234 17:02:33 -1030.801522 3.7581 BFGS: 235 17:02:33 -1031.080082 3.8172 BFGS: 236 17:02:33 -1031.371592 3.8781 BFGS: 237 17:02:33 -1031.676071 3.9391 BFGS: 238 17:02:33 -1031.993814 4.0026 BFGS: 239 17:02:33 -1032.326231 4.0655 BFGS: 240 17:02:34 -1032.673349 4.1276 BFGS: 241 17:02:34 -1033.034370 4.1908 BFGS: 242 17:02:34 -1033.409577 4.2548 BFGS: 243 17:02:34 -1033.799189 4.3195 BFGS: 244 17:02:34 -1034.203390 4.3849 BFGS: 245 17:02:34 -1034.622532 4.4510 BFGS: 246 17:02:34 -1035.056567 4.5180 BFGS: 247 17:02:34 -1035.505564 4.5857 BFGS: 248 17:02:34 -1035.969772 4.6538 BFGS: 249 17:02:34 -1036.449319 4.7225 BFGS: 250 17:02:35 -1036.944251 4.7918 BFGS: 251 17:02:35 -1037.454694 4.8618 BFGS: 252 17:02:35 -1037.980999 4.9325 BFGS: 253 17:02:35 -1038.523866 5.0018 BFGS: 254 17:02:35 -1039.083526 5.0748 BFGS: 255 17:02:35 -1039.659718 5.1483 BFGS: 256 17:02:35 -1040.252887 5.2226 BFGS: 257 17:02:35 -1040.863446 5.2979 BFGS: 258 17:02:35 -1041.491814 5.3747 BFGS: 259 17:02:36 -1042.139066 5.4528 BFGS: 260 17:02:36 -1042.806244 5.5326 BFGS: 261 17:02:36 -1043.494695 5.6143 BFGS: 262 17:02:36 -1044.206428 5.6951 BFGS: 263 17:02:36 -1044.943283 5.7830 BFGS: 264 17:02:36 -1045.707757 5.8736 BFGS: 265 17:02:36 -1046.503363 6.0029 BFGS: 266 17:02:36 -1047.334522 6.1628 BFGS: 267 17:02:36 -1048.206731 6.3285 BFGS: 268 17:02:37 -1049.125967 6.4996 BFGS: 269 17:02:37 -1050.101119 6.6772 BFGS: 270 17:02:37 -1051.142807 6.8652 BFGS: 271 17:02:37 -1052.263211 7.0618 BFGS: 272 17:02:37 -1053.480789 7.2639 BFGS: 273 17:02:37 -1054.820055 7.4826 BFGS: 274 17:02:37 -1056.309861 7.7247 BFGS: 275 17:02:37 -1057.991617 7.9821 BFGS: 276 17:02:37 -1059.918959 8.2653 BFGS: 277 17:02:37 -1062.164170 8.5611 BFGS: 278 17:02:38 -1064.828719 8.8885 BFGS: 279 17:02:38 -1068.052544 9.2539 BFGS: 280 17:02:38 -1072.022799 9.6587 BFGS: 281 17:02:38 -1076.992461 10.0980 BFGS: 282 17:02:38 -1083.288065 10.7388 BFGS: 283 17:02:38 -1091.271801 11.6126 BFGS: 284 17:02:38 -1101.211282 12.4167 BFGS: 285 17:02:38 -1112.384824 12.6052 BFGS: 286 17:02:38 -1122.652722 11.1495 BFGS: 287 17:02:38 -1128.619971 8.8793 BFGS: 288 17:02:38 -1129.521177 8.9474 BFGS: 289 17:02:39 -1130.440923 8.8812 BFGS: 290 17:02:39 -1131.575896 8.7737 BFGS: 291 17:02:39 -1132.260822 8.6646 BFGS: 292 17:02:39 -1132.876784 8.5895 BFGS: 293 17:02:39 -1133.520729 8.5308 BFGS: 294 17:02:39 -1134.205798 8.4883 BFGS: 295 17:02:39 -1134.927031 8.4605 BFGS: 296 17:02:39 -1135.676920 8.4364 BFGS: 297 17:02:39 -1136.448053 8.4127 BFGS: 298 17:02:39 -1137.234856 8.3928 BFGS: 299 17:02:39 -1138.033003 8.3688 BFGS: 300 17:02:40 -1138.841830 8.3499 BFGS: 301 17:02:40 -1139.654225 8.3265 BFGS: 302 17:02:40 -1140.473019 8.2935 BFGS: 303 17:02:40 -1141.294077 8.2589 BFGS: 304 17:02:40 -1142.117719 8.2215 BFGS: 305 17:02:40 -1142.942800 8.1876 BFGS: 306 17:02:40 -1143.767081 8.1520 BFGS: 307 17:02:40 -1144.589987 8.1065 BFGS: 308 17:02:40 -1145.411488 8.0613 BFGS: 309 17:02:40 -1146.230513 8.0142 BFGS: 310 17:02:41 -1147.046737 7.9638 BFGS: 311 17:02:41 -1147.858911 7.9082 BFGS: 312 17:02:41 -1148.667916 7.8526 BFGS: 313 17:02:41 -1149.472363 7.7960 BFGS: 314 17:02:41 -1150.272356 7.7367 BFGS: 315 17:02:41 -1151.067970 7.6758 BFGS: 316 17:02:41 -1151.859055 7.6129 BFGS: 317 17:02:41 -1152.645775 7.6262 BFGS: 318 17:02:41 -1153.428152 7.6949 BFGS: 319 17:02:41 -1154.206688 7.7603 BFGS: 320 17:02:42 -1154.979722 7.8267 BFGS: 321 17:02:42 -1155.749807 7.8918 BFGS: 322 17:02:42 -1156.516091 7.9565 BFGS: 323 17:02:42 -1157.279567 8.0188 BFGS: 324 17:02:42 -1158.039901 8.0819 BFGS: 325 17:02:42 -1158.796480 8.1421 BFGS: 326 17:02:42 -1159.549861 8.2017 BFGS: 327 17:02:42 -1160.299947 8.2583 BFGS: 328 17:02:42 -1161.046322 8.3142 BFGS: 329 17:02:43 -1161.789026 8.3689 BFGS: 330 17:02:43 -1162.528039 8.4235 BFGS: 331 17:02:43 -1163.262974 8.4770 BFGS: 332 17:02:43 -1163.994106 8.5283 BFGS: 333 17:02:43 -1164.721529 8.5772 BFGS: 334 17:02:43 -1165.444529 8.6279 BFGS: 335 17:02:43 -1166.163999 8.6765 BFGS: 336 17:02:43 -1166.879656 8.7228 BFGS: 337 17:02:43 -1167.591387 8.7701 BFGS: 338 17:02:43 -1168.299995 8.8160 BFGS: 339 17:02:43 -1169.005543 8.8605 BFGS: 340 17:02:44 -1169.707246 8.9056 BFGS: 341 17:02:44 -1170.405310 8.9542 BFGS: 342 17:02:44 -1171.102105 8.9988 BFGS: 343 17:02:44 -1171.796670 9.0414 BFGS: 344 17:02:44 -1172.490377 9.0824 BFGS: 345 17:02:44 -1173.184026 9.1214 BFGS: 346 17:02:44 -1173.878236 9.1588 BFGS: 347 17:02:44 -1174.573157 9.1970 BFGS: 348 17:02:44 -1175.268365 9.2289 BFGS: 349 17:02:44 -1175.967464 9.2613 BFGS: 350 17:02:44 -1176.670788 9.2913 BFGS: 351 17:02:44 -1177.379555 9.3209 BFGS: 352 17:02:44 -1178.094521 9.3457 BFGS: 353 17:02:44 -1178.815337 9.3681 BFGS: 354 17:02:44 -1179.543942 9.3845 BFGS: 355 17:02:44 -1180.281193 9.3959 BFGS: 356 17:02:45 -1181.026397 9.4036 BFGS: 357 17:02:45 -1181.781476 9.4057 BFGS: 358 17:02:45 -1182.546830 9.4005 BFGS: 359 17:02:45 -1183.321731 9.3905 BFGS: 360 17:02:45 -1184.107477 9.3715 BFGS: 361 17:02:45 -1184.903890 9.3459 BFGS: 362 17:02:45 -1185.708631 9.3109 BFGS: 363 17:02:45 -1186.524117 9.2658 BFGS: 364 17:02:45 -1187.350531 9.2112 BFGS: 365 17:02:45 -1188.186760 9.1439 BFGS: 366 17:02:45 -1189.032084 9.0637 BFGS: 367 17:02:45 -1189.885247 8.9717 BFGS: 368 17:02:45 -1190.746558 8.8661 BFGS: 369 17:02:45 -1191.614969 8.7458 BFGS: 370 17:02:45 -1192.489577 8.6105 BFGS: 371 17:02:45 -1193.370043 8.4615 BFGS: 372 17:02:46 -1194.253290 8.2941 BFGS: 373 17:02:46 -1195.139791 8.1102 BFGS: 374 17:02:46 -1196.029512 7.9087 BFGS: 375 17:02:46 -1196.921066 7.6899 BFGS: 376 17:02:46 -1197.814709 7.4536 BFGS: 377 17:02:46 -1198.710260 7.2000 BFGS: 378 17:02:46 -1199.608236 6.9300 BFGS: 379 17:02:46 -1200.509660 6.6447 BFGS: 380 17:02:46 -1201.416318 6.3453 BFGS: 381 17:02:46 -1202.330079 6.0358 BFGS: 382 17:02:46 -1203.254863 5.7220 BFGS: 383 17:02:46 -1204.194755 5.4026 BFGS: 384 17:02:46 -1205.153395 5.0825 BFGS: 385 17:02:46 -1206.135202 4.7654 BFGS: 386 17:02:46 -1207.144327 4.4574 BFGS: 387 17:02:46 -1208.179548 4.1608 BFGS: 388 17:02:46 -1209.242507 3.8789 BFGS: 389 17:02:46 -1210.329161 3.6080 BFGS: 390 17:02:46 -1211.430180 3.3436 BFGS: 391 17:02:47 -1212.531460 3.0794 BFGS: 392 17:02:47 -1213.610411 2.8127 BFGS: 393 17:02:47 -1214.637505 2.5483 BFGS: 394 17:02:47 -1215.445677 2.3281 BFGS: 395 17:02:47 -1216.010381 2.1840 BFGS: 396 17:02:47 -1216.399098 2.1148 BFGS: 397 17:02:47 -1216.659646 2.1042 BFGS: 398 17:02:47 -1216.835321 2.1073 BFGS: 399 17:02:47 -1216.938716 1.9450 BFGS: 400 17:02:47 -1217.059243 1.5224 BFGS: 401 17:02:47 -1217.129958 1.1525 BFGS: 402 17:02:47 -1217.218039 0.8852 BFGS: 403 17:02:47 -1217.342966 0.8203 BFGS: 404 17:02:47 -1217.437009 0.6960 BFGS: 405 17:02:47 -1217.506550 0.5293 BFGS: 406 17:02:47 -1217.550366 0.4897 BFGS: 407 17:02:48 -1217.560784 0.4949 BFGS: 408 17:02:48 -1217.563766 0.5280 BFGS: 409 17:02:48 -1217.569145 0.5606 BFGS: 410 17:02:48 -1217.574723 0.5584 BFGS: 411 17:02:48 -1217.581559 0.5228 BFGS: 412 17:02:48 -1217.587060 0.4542 BFGS: 413 17:02:48 -1217.592789 0.3655 BFGS: 414 17:02:48 -1217.600067 0.2895 BFGS: 415 17:02:48 -1217.609021 0.2338 BFGS: 416 17:02:48 -1217.616280 0.2020 BFGS: 417 17:02:48 -1217.619327 0.1693 BFGS: 418 17:02:48 -1217.619997 0.1747 BFGS: 419 17:02:48 -1217.620147 0.1803 BFGS: 420 17:02:48 -1217.620277 0.1819 BFGS: 421 17:02:48 -1217.620456 0.1775 BFGS: 422 17:02:48 -1217.620658 0.1650 BFGS: 423 17:02:48 -1217.620806 0.1496 BFGS: 424 17:02:49 -1217.620888 0.1397 BFGS: 425 17:02:49 -1217.620962 0.1446 BFGS: 426 17:02:49 -1217.621118 0.1511 BFGS: 427 17:02:49 -1217.621502 0.1599 BFGS: 428 17:02:49 -1217.622485 0.1723 BFGS: 429 17:02:49 -1217.624922 0.2132 BFGS: 430 17:02:49 -1217.630641 0.3066 BFGS: 431 17:02:49 -1217.642841 0.3818 BFGS: 432 17:02:49 -1217.657966 0.3583 BFGS: 433 17:02:49 -1217.671163 0.1705 BFGS: 434 17:02:49 -1217.673347 0.0674 BFGS: 435 17:02:49 -1217.673633 0.0127 BFGS: 436 17:02:49 -1217.673702 0.0082 BFGS: 437 17:02:49 -1217.673721 0.0025 BFGS: 438 17:02:49 -1217.673722 0.0005 BFGS: 439 17:02:49 -1217.673722 0.0000 BFGS: 440 17:02:49 -1217.673722 0.0000 BFGS: 441 17:02:49 -1217.673722 0.0000 BFGS: 442 17:02:50 -1217.673722 0.0000 BFGS: 443 17:02:50 -1217.673722 0.0000 BFGS: 444 17:02:50 -1217.673722 0.0000 Minimization converged after 444 steps. Maximum force component: 2.5600197673348357e-09 eV/Angstrom Maximum stress component: 4.414683222113641e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[1.02181283e-33 0.00000000e+00 2.01118376e-32] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [8.05832199e-01 2.58673042e-02 3.23989637e-01] [9.74132696e-01 7.79964895e-01 3.23989637e-01] [2.20035105e-01 1.94167801e-01 3.23989637e-01] [4.72498866e-01 3.59200638e-01 6.57322970e-01] [6.40799362e-01 1.13298228e-01 6.57322970e-01] [8.86701772e-01 5.27501134e-01 6.57322970e-01] [1.39165532e-01 6.92533971e-01 9.90656304e-01] [3.07466029e-01 4.46631561e-01 9.90656304e-01] [5.53368439e-01 8.60834468e-01 9.90656304e-01] [1.94167801e-01 9.74132696e-01 6.76010363e-01] [2.58673042e-02 2.20035105e-01 6.76010363e-01] [7.79964895e-01 8.05832199e-01 6.76010363e-01] [8.60834468e-01 3.07466029e-01 9.34369638e-03] [6.92533971e-01 5.53368439e-01 9.34369638e-03] [4.46631561e-01 1.39165532e-01 9.34369638e-03] [5.27501134e-01 6.40799362e-01 3.42677030e-01] [3.59200638e-01 8.86701772e-01 3.42677030e-01] [1.13298228e-01 4.72498866e-01 3.42677030e-01] [4.08957053e-02 2.40162555e-01 1.50912130e-01] [7.59837445e-01 8.00733151e-01 1.50912130e-01] [1.99266849e-01 9.59104295e-01 1.50912130e-01] [7.07562372e-01 5.73495888e-01 4.84245463e-01] [4.26504112e-01 1.34066484e-01 4.84245463e-01] [8.65933516e-01 2.92437628e-01 4.84245463e-01] [3.74229039e-01 9.06829221e-01 8.17578797e-01] [9.31707786e-02 4.67399817e-01 8.17578797e-01] [5.32600183e-01 6.25770961e-01 8.17578797e-01] [9.59104295e-01 7.59837445e-01 8.49087870e-01] [2.40162555e-01 1.99266849e-01 8.49087870e-01] [8.00733151e-01 4.08957053e-02 8.49087870e-01] [6.25770961e-01 9.31707786e-02 1.82421203e-01] [9.06829221e-01 5.32600183e-01 1.82421203e-01] [4.67399817e-01 3.74229039e-01 1.82421203e-01] [2.92437628e-01 4.26504112e-01 5.15754537e-01] [5.73495888e-01 8.65933516e-01 5.15754537e-01] [1.34066484e-01 7.07562372e-01 5.15754537e-01] [4.71770185e-01 3.89484815e-01 3.34032500e-01] [6.10515185e-01 8.22853704e-02 3.34032500e-01] [9.17714630e-01 5.28229815e-01 3.34032500e-01] [1.38436852e-01 7.22818148e-01 6.67365834e-01] [2.77181852e-01 4.15618704e-01 6.67365834e-01] [5.84381296e-01 8.61563148e-01 6.67365834e-01] [8.05103519e-01 5.61514814e-02 6.99166948e-04] [9.43848519e-01 7.48952037e-01 6.99166948e-04] [2.51047963e-01 1.94896481e-01 6.99166948e-04] [5.28229815e-01 6.10515185e-01 6.65967500e-01] [3.89484815e-01 9.17714630e-01 6.65967500e-01] [8.22853704e-02 4.71770185e-01 6.65967500e-01] [1.94896481e-01 9.43848519e-01 9.99300833e-01] [5.61514814e-02 2.51047963e-01 9.99300833e-01] [7.48952037e-01 8.05103519e-01 9.99300833e-01] [8.61563148e-01 2.77181852e-01 3.32634166e-01] [7.22818148e-01 5.84381296e-01 3.32634166e-01] [4.15618704e-01 1.38436852e-01 3.32634166e-01]] cellpar = Cell([[11.236016001160802, -4.60948112735322e-12, 6.1722727804461326e-18], [-5.618008000576416, 9.730675294335962, 2.083260509036738e-17], [4.922332395312501e-18, -1.2078104370451968e-16, 8.654195151166672]]) forces = [[ 7.87880334e-30 -1.36464877e-29 -3.64104332e-29] [ 7.87880334e-30 -1.36464877e-29 3.64104332e-29] [-2.07095231e-47 5.08157032e-46 -3.64104332e-29] [-1.49561076e-09 2.09256493e-09 1.66543784e-09] [-1.06440900e-09 -2.34151938e-09 1.66543784e-09] [ 2.56001977e-09 2.48954454e-10 1.66543784e-09] [-1.49561076e-09 2.09256493e-09 1.66543784e-09] [-1.06440900e-09 -2.34151938e-09 1.66543784e-09] [ 2.56001977e-09 2.48954454e-10 1.66543784e-09] [-1.49561076e-09 2.09256493e-09 1.66543784e-09] [-1.06440900e-09 -2.34151938e-09 1.66543784e-09] [ 2.56001977e-09 2.48954454e-10 1.66543784e-09] [ 1.49561076e-09 -2.09256493e-09 -1.66543784e-09] [ 1.06440900e-09 2.34151938e-09 -1.66543784e-09] [-2.56001977e-09 -2.48954454e-10 -1.66543784e-09] [ 1.49561076e-09 -2.09256493e-09 -1.66543784e-09] [ 1.06440900e-09 2.34151938e-09 -1.66543784e-09] [-2.56001977e-09 -2.48954454e-10 -1.66543784e-09] [ 1.49561076e-09 -2.09256493e-09 -1.66543784e-09] [ 1.06440900e-09 2.34151938e-09 -1.66543784e-09] [-2.56001977e-09 -2.48954454e-10 -1.66543784e-09] [-3.13421692e-10 3.90408956e-10 9.21399877e-10] [-1.81393228e-10 -4.66635625e-10 9.21399877e-10] [ 4.94814919e-10 7.62266691e-11 9.21399877e-10] [-3.13421692e-10 3.90408956e-10 9.21399877e-10] [-1.81393228e-10 -4.66635625e-10 9.21399877e-10] [ 4.94814919e-10 7.62266691e-11 9.21399877e-10] [-3.13421692e-10 3.90408956e-10 9.21399877e-10] [-1.81393228e-10 -4.66635625e-10 9.21399877e-10] [ 4.94814919e-10 7.62266691e-11 9.21399877e-10] [ 3.13421692e-10 -3.90408956e-10 -9.21399877e-10] [ 1.81393228e-10 4.66635625e-10 -9.21399877e-10] [-4.94814919e-10 -7.62266691e-11 -9.21399877e-10] [ 3.13421692e-10 -3.90408956e-10 -9.21399877e-10] [ 1.81393228e-10 4.66635625e-10 -9.21399877e-10] [-4.94814919e-10 -7.62266691e-11 -9.21399877e-10] [ 3.13421692e-10 -3.90408956e-10 -9.21399877e-10] [ 1.81393228e-10 4.66635625e-10 -9.21399877e-10] [-4.94814919e-10 -7.62266691e-11 -9.21399877e-10] [-1.83660322e-09 -7.72407480e-12 4.86080482e-10] [ 9.24990853e-10 -1.58668300e-09 4.86080482e-10] [ 9.11612363e-10 1.59440708e-09 4.86080482e-10] [-1.83660322e-09 -7.72407480e-12 4.86080482e-10] [ 9.24990853e-10 -1.58668300e-09 4.86080482e-10] [ 9.11612363e-10 1.59440708e-09 4.86080482e-10] [-1.83660322e-09 -7.72407480e-12 4.86080482e-10] [ 9.24990853e-10 -1.58668300e-09 4.86080482e-10] [ 9.11612363e-10 1.59440708e-09 4.86080482e-10] [ 1.83660322e-09 7.72407480e-12 -4.86080482e-10] [-9.24990853e-10 1.58668300e-09 -4.86080482e-10] [-9.11612363e-10 -1.59440708e-09 -4.86080482e-10] [ 1.83660322e-09 7.72407480e-12 -4.86080482e-10] [-9.24990853e-10 1.58668300e-09 -4.86080482e-10] [-9.11612363e-10 -1.59440708e-09 -4.86080482e-10] [ 1.83660322e-09 7.72407480e-12 -4.86080482e-10] [-9.24990853e-10 1.58668300e-09 -4.86080482e-10] [-9.11612363e-10 -1.59440708e-09 -4.86080482e-10]] stress = [ 1.22601486e-11 1.22601486e-11 -4.41468322e-11 7.71737859e-28 1.87751307e-28 7.64641816e-27] energy per atom = -21.362696875514295 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0