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 16:53:44 -487.765213 82.850597 BFGS: 1 16:53:44 -542.464952 74.345251 BFGS: 2 16:53:44 -572.547476 71.328825 BFGS: 3 16:53:44 -596.972255 69.006363 BFGS: 4 16:53:45 -616.738876 66.905769 BFGS: 5 16:53:45 -634.097213 65.321568 BFGS: 6 16:53:46 -647.042769 63.410430 BFGS: 7 16:53:47 -659.294306 61.885961 BFGS: 8 16:53:48 -671.233865 60.494857 BFGS: 9 16:53:49 -682.860820 58.861723 BFGS: 10 16:53:50 -694.968105 57.262444 BFGS: 11 16:53:50 -707.152807 55.637232 BFGS: 12 16:53:50 -719.378118 54.004091 BFGS: 13 16:53:51 -731.596962 52.365016 BFGS: 14 16:53:51 -743.789118 50.725599 BFGS: 15 16:53:52 -755.928551 49.083696 BFGS: 16 16:53:52 -768.009298 47.441140 BFGS: 17 16:53:53 -780.015538 45.796827 BFGS: 18 16:53:53 -791.933391 44.151006 BFGS: 19 16:53:53 -803.743457 42.517363 BFGS: 20 16:53:54 -815.413728 40.881519 BFGS: 21 16:53:54 -826.940567 39.247634 BFGS: 22 16:53:55 -838.304638 37.631317 BFGS: 23 16:53:55 -849.471630 36.017149 BFGS: 24 16:53:56 -860.446670 34.408283 BFGS: 25 16:53:56 -871.224717 32.804205 BFGS: 26 16:53:56 -881.807946 31.203293 BFGS: 27 16:53:57 -892.204025 29.606427 BFGS: 28 16:53:57 -902.418839 28.013003 BFGS: 29 16:53:58 -912.449746 26.423390 BFGS: 30 16:53:58 -922.285151 24.843550 BFGS: 31 16:53:59 -931.884355 23.273479 BFGS: 32 16:54:00 -941.189479 21.725126 BFGS: 33 16:54:00 -950.112594 20.217234 BFGS: 34 16:54:01 -958.538186 18.749965 BFGS: 35 16:54:01 -966.362150 17.340683 BFGS: 36 16:54:02 -973.483804 16.008710 BFGS: 37 16:54:03 -979.822300 14.754663 BFGS: 38 16:54:03 -985.349790 13.587497 BFGS: 39 16:54:03 -990.068857 12.512169 BFGS: 40 16:54:04 -994.018833 11.521302 BFGS: 41 16:54:04 -997.264542 10.614059 BFGS: 42 16:54:05 -999.881220 9.783666 BFGS: 43 16:54:05 -1001.950231 9.030731 BFGS: 44 16:54:06 -1003.548791 8.345565 BFGS: 45 16:54:06 -1004.748414 7.728998 BFGS: 46 16:54:06 -1005.625209 7.182942 BFGS: 47 16:54:06 -1006.251817 6.700348 BFGS: 48 16:54:06 -1006.696982 6.278300 BFGS: 49 16:54:07 -1007.023793 5.922543 BFGS: 50 16:54:07 -1007.285357 5.627840 BFGS: 51 16:54:08 -1007.519148 5.386881 BFGS: 52 16:54:09 -1007.746578 5.192281 BFGS: 53 16:54:09 -1007.975299 5.035537 BFGS: 54 16:54:10 -1008.207615 4.909271 BFGS: 55 16:54:11 -1008.432122 4.806007 BFGS: 56 16:54:12 -1008.640747 4.725975 BFGS: 57 16:54:13 -1008.837222 4.656187 BFGS: 58 16:54:14 -1009.024527 4.596968 BFGS: 59 16:54:15 -1009.204702 4.539217 BFGS: 60 16:54:15 -1009.380528 4.484361 BFGS: 61 16:54:16 -1009.551005 4.432340 BFGS: 62 16:54:17 -1009.718313 4.380689 BFGS: 63 16:54:17 -1009.882748 4.327950 BFGS: 64 16:54:18 -1010.044870 4.275889 BFGS: 65 16:54:19 -1010.205027 4.224212 BFGS: 66 16:54:20 -1010.363481 4.172761 BFGS: 67 16:54:20 -1010.520434 4.121448 BFGS: 68 16:54:21 -1010.676043 4.069531 BFGS: 69 16:54:22 -1010.830276 4.017690 BFGS: 70 16:54:23 -1010.983491 3.966208 BFGS: 71 16:54:23 -1011.135697 3.914934 BFGS: 72 16:54:23 -1011.286923 3.863804 BFGS: 73 16:54:24 -1011.437264 3.815030 BFGS: 74 16:54:25 -1011.586694 3.764483 BFGS: 75 16:54:25 -1011.735176 3.713794 BFGS: 76 16:54:25 -1011.882723 3.663104 BFGS: 77 16:54:26 -1012.029434 3.614678 BFGS: 78 16:54:26 -1012.175191 3.563571 BFGS: 79 16:54:27 -1012.320054 3.512709 BFGS: 80 16:54:27 -1012.464111 3.461863 BFGS: 81 16:54:27 -1012.607232 3.411222 BFGS: 82 16:54:28 -1012.749617 3.362471 BFGS: 83 16:54:28 -1012.891016 3.311292 BFGS: 84 16:54:29 -1013.031659 3.258839 BFGS: 85 16:54:29 -1013.171493 3.207359 BFGS: 86 16:54:30 -1013.310653 3.156363 BFGS: 87 16:54:31 -1013.449039 3.108626 BFGS: 88 16:54:31 -1013.586547 3.057457 BFGS: 89 16:54:32 -1013.723307 3.006342 BFGS: 90 16:54:34 -1013.859306 2.955268 BFGS: 91 16:54:34 -1013.994550 2.904190 BFGS: 92 16:54:35 -1014.129203 2.851236 BFGS: 93 16:54:35 -1014.263016 2.799480 BFGS: 94 16:54:35 -1014.396176 2.747855 BFGS: 95 16:54:36 -1014.528823 2.698827 BFGS: 96 16:54:36 -1014.660502 2.653702 BFGS: 97 16:54:37 -1014.791783 2.610162 BFGS: 98 16:54:37 -1014.922228 2.565136 BFGS: 99 16:54:38 -1015.052219 2.520455 BFGS: 100 16:54:38 -1015.181741 2.475784 BFGS: 101 16:54:39 -1015.310807 2.431026 BFGS: 102 16:54:39 -1015.439441 2.386160 BFGS: 103 16:54:40 -1015.567673 2.341189 BFGS: 104 16:54:40 -1015.695536 2.296128 BFGS: 105 16:54:41 -1015.823066 2.250995 BFGS: 106 16:54:42 -1015.950298 2.205811 BFGS: 107 16:54:43 -1016.077478 2.160293 BFGS: 108 16:54:43 -1016.204161 2.114169 BFGS: 109 16:54:44 -1016.330741 2.068309 BFGS: 110 16:54:44 -1016.457218 2.022493 BFGS: 111 16:54:45 -1016.583620 1.976696 BFGS: 112 16:54:45 -1016.710055 1.932145 BFGS: 113 16:54:46 -1016.836351 1.886509 BFGS: 114 16:54:46 -1016.962828 1.842896 BFGS: 115 16:54:46 -1017.089385 1.797303 BFGS: 116 16:54:47 -1017.216101 1.752127 BFGS: 117 16:54:47 -1017.343016 1.707417 BFGS: 118 16:54:48 -1017.469954 1.663533 BFGS: 119 16:54:48 -1017.597070 1.619680 BFGS: 120 16:54:48 -1017.724565 1.577165 BFGS: 121 16:54:49 -1017.852310 1.533966 BFGS: 122 16:54:49 -1017.980273 1.491639 BFGS: 123 16:54:49 -1018.108457 1.450126 BFGS: 124 16:54:50 -1018.236730 1.437815 BFGS: 125 16:54:51 -1018.365274 1.444703 BFGS: 126 16:54:51 -1018.493791 1.453029 BFGS: 127 16:54:52 -1018.622487 1.460913 BFGS: 128 16:54:52 -1018.751336 1.468469 BFGS: 129 16:54:53 -1018.880305 1.475780 BFGS: 130 16:54:54 -1019.009363 1.482886 BFGS: 131 16:54:54 -1019.138606 1.490108 BFGS: 132 16:54:55 -1019.268509 1.496435 BFGS: 133 16:54:55 -1019.398431 1.501961 BFGS: 134 16:54:56 -1019.528281 1.508497 BFGS: 135 16:54:57 -1019.658101 1.514652 BFGS: 136 16:54:57 -1019.787855 1.520448 BFGS: 137 16:54:58 -1019.917507 1.525883 BFGS: 138 16:54:58 -1020.047020 1.530942 BFGS: 139 16:54:59 -1020.176373 1.535604 BFGS: 140 16:54:59 -1020.305443 1.540721 BFGS: 141 16:55:00 -1020.434261 1.545005 BFGS: 142 16:55:00 -1020.562831 1.548583 BFGS: 143 16:55:00 -1020.691092 1.551559 BFGS: 144 16:55:01 -1020.818985 1.553966 BFGS: 145 16:55:01 -1020.946458 1.555813 BFGS: 146 16:55:02 -1021.073456 1.557097 BFGS: 147 16:55:02 -1021.199978 1.559805 BFGS: 148 16:55:02 -1021.325999 1.560510 BFGS: 149 16:55:03 -1021.451274 1.562981 BFGS: 150 16:55:03 -1021.576156 1.563293 BFGS: 151 16:55:04 -1021.700450 1.562557 BFGS: 152 16:55:04 -1021.824038 1.560831 BFGS: 153 16:55:05 -1021.946822 1.558224 BFGS: 154 16:55:05 -1022.068717 1.554821 BFGS: 155 16:55:06 -1022.189999 1.552510 BFGS: 156 16:55:06 -1022.309943 1.549195 BFGS: 157 16:55:07 -1022.428920 1.544561 BFGS: 158 16:55:07 -1022.546824 1.538921 BFGS: 159 16:55:07 -1022.663565 1.532442 BFGS: 160 16:55:08 -1022.779065 1.525221 BFGS: 161 16:55:08 -1022.893254 1.517316 BFGS: 162 16:55:09 -1023.006286 1.511033 BFGS: 163 16:55:09 -1023.117742 1.502102 BFGS: 164 16:55:10 -1023.227760 1.492558 BFGS: 165 16:55:10 -1023.336339 1.482762 BFGS: 166 16:55:11 -1023.443277 1.472418 BFGS: 167 16:55:11 -1023.548626 1.461350 BFGS: 168 16:55:11 -1023.652319 1.449683 BFGS: 169 16:55:12 -1023.754305 1.437492 BFGS: 170 16:55:12 -1023.854540 1.424836 BFGS: 171 16:55:13 -1023.952988 1.411765 BFGS: 172 16:55:13 -1024.049766 1.396395 BFGS: 173 16:55:13 -1024.144449 1.422081 BFGS: 174 16:55:13 -1024.237422 1.451374 BFGS: 175 16:55:13 -1024.328629 1.480865 BFGS: 176 16:55:13 -1024.418038 1.510519 BFGS: 177 16:55:13 -1024.505637 1.540310 BFGS: 178 16:55:13 -1024.591429 1.570218 BFGS: 179 16:55:13 -1024.675432 1.600226 BFGS: 180 16:55:13 -1024.757675 1.630319 BFGS: 181 16:55:13 -1024.838198 1.660486 BFGS: 182 16:55:13 -1024.917168 1.690714 BFGS: 183 16:55:14 -1024.994330 1.721094 BFGS: 184 16:55:14 -1025.070061 1.751475 BFGS: 185 16:55:14 -1025.144644 1.780650 BFGS: 186 16:55:14 -1025.217834 1.810833 BFGS: 187 16:55:14 -1025.289938 1.841231 BFGS: 188 16:55:14 -1025.361013 1.871711 BFGS: 189 16:55:14 -1025.431146 1.902205 BFGS: 190 16:55:15 -1025.500442 1.932685 BFGS: 191 16:55:15 -1025.569062 1.965311 BFGS: 192 16:55:15 -1025.637096 1.995658 BFGS: 193 16:55:16 -1025.704832 2.026007 BFGS: 194 16:55:16 -1025.772193 2.056026 BFGS: 195 16:55:17 -1025.839438 2.086216 BFGS: 196 16:55:17 -1025.906700 2.116510 BFGS: 197 16:55:18 -1025.974109 2.146883 BFGS: 198 16:55:18 -1026.041793 2.177335 BFGS: 199 16:55:19 -1026.109859 2.207878 BFGS: 200 16:55:19 -1026.178372 2.238533 BFGS: 201 16:55:20 -1026.247136 2.269275 BFGS: 202 16:55:20 -1026.316615 2.299690 BFGS: 203 16:55:20 -1026.387438 2.330058 BFGS: 204 16:55:21 -1026.459463 2.364653 BFGS: 205 16:55:21 -1026.532946 2.399388 BFGS: 206 16:55:22 -1026.608173 2.434570 BFGS: 207 16:55:22 -1026.685424 2.470379 BFGS: 208 16:55:22 -1026.764977 2.506919 BFGS: 209 16:55:23 -1026.847255 2.543938 BFGS: 210 16:55:23 -1026.932585 2.585152 BFGS: 211 16:55:23 -1027.021386 2.624858 BFGS: 212 16:55:24 -1027.113722 2.665124 BFGS: 213 16:55:24 -1027.210000 2.706087 BFGS: 214 16:55:24 -1027.310403 2.747014 BFGS: 215 16:55:25 -1027.415244 2.789132 BFGS: 216 16:55:25 -1027.524955 2.832243 BFGS: 217 16:55:25 -1027.639874 2.874974 BFGS: 218 16:55:25 -1027.760565 2.920395 BFGS: 219 16:55:25 -1027.888712 2.967376 BFGS: 220 16:55:25 -1028.023545 3.017694 BFGS: 221 16:55:25 -1028.165023 3.065256 BFGS: 222 16:55:26 -1028.313750 3.113931 BFGS: 223 16:55:26 -1028.469864 3.163293 BFGS: 224 16:55:26 -1028.633786 3.213396 BFGS: 225 16:55:26 -1028.805940 3.264273 BFGS: 226 16:55:26 -1028.986804 3.315945 BFGS: 227 16:55:26 -1029.176905 3.368450 BFGS: 228 16:55:26 -1029.376527 3.422096 BFGS: 229 16:55:26 -1029.586374 3.475804 BFGS: 230 16:55:27 -1029.807060 3.528986 BFGS: 231 16:55:27 -1030.038547 3.585547 BFGS: 232 16:55:27 -1030.281229 3.642461 BFGS: 233 16:55:27 -1030.535440 3.699957 BFGS: 234 16:55:27 -1030.801522 3.758140 BFGS: 235 16:55:27 -1031.080082 3.817194 BFGS: 236 16:55:27 -1031.371593 3.878057 BFGS: 237 16:55:28 -1031.676071 3.939128 BFGS: 238 16:55:28 -1031.993814 4.002620 BFGS: 239 16:55:28 -1032.326231 4.065502 BFGS: 240 16:55:29 -1032.673349 4.127639 BFGS: 241 16:55:29 -1033.034370 4.190788 BFGS: 242 16:55:29 -1033.409577 4.254774 BFGS: 243 16:55:29 -1033.799189 4.319507 BFGS: 244 16:55:29 -1034.203390 4.384936 BFGS: 245 16:55:29 -1034.622532 4.451036 BFGS: 246 16:55:30 -1035.056567 4.518006 BFGS: 247 16:55:30 -1035.505564 4.585659 BFGS: 248 16:55:30 -1035.969772 4.653823 BFGS: 249 16:55:30 -1036.449319 4.722484 BFGS: 250 16:55:30 -1036.944251 4.791800 BFGS: 251 16:55:30 -1037.454694 4.861795 BFGS: 252 16:55:31 -1037.980999 4.932498 BFGS: 253 16:55:31 -1038.523866 5.001839 BFGS: 254 16:55:31 -1039.083526 5.074784 BFGS: 255 16:55:32 -1039.659718 5.148305 BFGS: 256 16:55:32 -1040.252887 5.222586 BFGS: 257 16:55:32 -1040.863446 5.297936 BFGS: 258 16:55:33 -1041.491814 5.374688 BFGS: 259 16:55:33 -1042.139066 5.452799 BFGS: 260 16:55:34 -1042.806244 5.532559 BFGS: 261 16:55:34 -1043.494695 5.614277 BFGS: 262 16:55:34 -1044.206428 5.695135 BFGS: 263 16:55:35 -1044.943283 5.782976 BFGS: 264 16:55:35 -1045.707757 5.873573 BFGS: 265 16:55:35 -1046.503363 6.002920 BFGS: 266 16:55:36 -1047.334522 6.162792 BFGS: 267 16:55:36 -1048.206731 6.328473 BFGS: 268 16:55:36 -1049.125967 6.499563 BFGS: 269 16:55:37 -1050.101119 6.677196 BFGS: 270 16:55:37 -1051.142807 6.865249 BFGS: 271 16:55:38 -1052.263211 7.061773 BFGS: 272 16:55:38 -1053.480789 7.263859 BFGS: 273 16:55:38 -1054.820055 7.482578 BFGS: 274 16:55:39 -1056.309861 7.724665 BFGS: 275 16:55:39 -1057.991617 7.982087 BFGS: 276 16:55:39 -1059.918959 8.265317 BFGS: 277 16:55:40 -1062.164170 8.561075 BFGS: 278 16:55:41 -1064.828720 8.888494 BFGS: 279 16:55:41 -1068.052544 9.253902 BFGS: 280 16:55:41 -1072.022799 9.658703 BFGS: 281 16:55:42 -1076.992461 10.098010 BFGS: 282 16:55:42 -1083.288065 10.738825 BFGS: 283 16:55:43 -1091.271801 11.612555 BFGS: 284 16:55:43 -1101.211283 12.416717 BFGS: 285 16:55:43 -1112.384824 12.605189 BFGS: 286 16:55:44 -1122.652722 11.149476 BFGS: 287 16:55:44 -1128.619971 8.879334 BFGS: 288 16:55:44 -1129.521177 8.947377 BFGS: 289 16:55:45 -1130.440923 8.881196 BFGS: 290 16:55:45 -1131.575896 8.773717 BFGS: 291 16:55:46 -1132.260822 8.664609 BFGS: 292 16:55:46 -1132.876784 8.589466 BFGS: 293 16:55:46 -1133.520729 8.530774 BFGS: 294 16:55:47 -1134.205798 8.488261 BFGS: 295 16:55:47 -1134.927031 8.460520 BFGS: 296 16:55:47 -1135.676920 8.436403 BFGS: 297 16:55:48 -1136.448053 8.412736 BFGS: 298 16:55:48 -1137.234856 8.392799 BFGS: 299 16:55:48 -1138.033003 8.368835 BFGS: 300 16:55:49 -1138.841830 8.349919 BFGS: 301 16:55:49 -1139.654225 8.326538 BFGS: 302 16:55:49 -1140.473019 8.293470 BFGS: 303 16:55:49 -1141.294077 8.258872 BFGS: 304 16:55:49 -1142.117719 8.221524 BFGS: 305 16:55:49 -1142.942800 8.187578 BFGS: 306 16:55:50 -1143.767081 8.151984 BFGS: 307 16:55:50 -1144.589987 8.106461 BFGS: 308 16:55:50 -1145.411488 8.061289 BFGS: 309 16:55:50 -1146.230513 8.014191 BFGS: 310 16:55:50 -1147.046737 7.963840 BFGS: 311 16:55:51 -1147.858911 7.908235 BFGS: 312 16:55:51 -1148.667916 7.852601 BFGS: 313 16:55:51 -1149.472363 7.796042 BFGS: 314 16:55:52 -1150.272356 7.736736 BFGS: 315 16:55:52 -1151.067970 7.675847 BFGS: 316 16:55:53 -1151.859055 7.612862 BFGS: 317 16:55:53 -1152.645775 7.626178 BFGS: 318 16:55:53 -1153.428152 7.694907 BFGS: 319 16:55:54 -1154.206688 7.760251 BFGS: 320 16:55:54 -1154.979722 7.826698 BFGS: 321 16:55:55 -1155.749807 7.891774 BFGS: 322 16:55:55 -1156.516091 7.956516 BFGS: 323 16:55:56 -1157.279567 8.018843 BFGS: 324 16:55:56 -1158.039901 8.081939 BFGS: 325 16:55:56 -1158.796480 8.142086 BFGS: 326 16:55:57 -1159.549861 8.201731 BFGS: 327 16:55:57 -1160.299947 8.258322 BFGS: 328 16:55:57 -1161.046322 8.314248 BFGS: 329 16:55:58 -1161.789026 8.368926 BFGS: 330 16:55:58 -1162.528039 8.423505 BFGS: 331 16:55:58 -1163.262974 8.476991 BFGS: 332 16:55:59 -1163.994106 8.528287 BFGS: 333 16:55:59 -1164.721529 8.577162 BFGS: 334 16:56:00 -1165.444529 8.627896 BFGS: 335 16:56:00 -1166.163999 8.676544 BFGS: 336 16:56:00 -1166.879656 8.722788 BFGS: 337 16:56:01 -1167.591387 8.770095 BFGS: 338 16:56:01 -1168.299995 8.815968 BFGS: 339 16:56:01 -1169.005543 8.860456 BFGS: 340 16:56:02 -1169.707246 8.905609 BFGS: 341 16:56:02 -1170.405310 8.954162 BFGS: 342 16:56:02 -1171.102105 8.998845 BFGS: 343 16:56:03 -1171.796670 9.041431 BFGS: 344 16:56:03 -1172.490377 9.082367 BFGS: 345 16:56:04 -1173.184026 9.121449 BFGS: 346 16:56:04 -1173.878236 9.158828 BFGS: 347 16:56:04 -1174.573157 9.196974 BFGS: 348 16:56:04 -1175.268365 9.228910 BFGS: 349 16:56:04 -1175.967464 9.261306 BFGS: 350 16:56:05 -1176.670788 9.291329 BFGS: 351 16:56:05 -1177.379555 9.320883 BFGS: 352 16:56:05 -1178.094521 9.345655 BFGS: 353 16:56:06 -1178.815337 9.368091 BFGS: 354 16:56:06 -1179.543943 9.384495 BFGS: 355 16:56:06 -1180.281193 9.395909 BFGS: 356 16:56:07 -1181.026397 9.403582 BFGS: 357 16:56:07 -1181.781476 9.405673 BFGS: 358 16:56:08 -1182.546830 9.400521 BFGS: 359 16:56:08 -1183.321731 9.390513 BFGS: 360 16:56:09 -1184.107477 9.371511 BFGS: 361 16:56:09 -1184.903890 9.345934 BFGS: 362 16:56:09 -1185.708631 9.310855 BFGS: 363 16:56:10 -1186.524117 9.265785 BFGS: 364 16:56:10 -1187.350531 9.211242 BFGS: 365 16:56:10 -1188.186760 9.143900 BFGS: 366 16:56:11 -1189.032084 9.063740 BFGS: 367 16:56:11 -1189.885247 8.971749 BFGS: 368 16:56:11 -1190.746558 8.866065 BFGS: 369 16:56:12 -1191.614969 8.745829 BFGS: 370 16:56:12 -1192.489577 8.610477 BFGS: 371 16:56:12 -1193.370043 8.461470 BFGS: 372 16:56:13 -1194.253290 8.294080 BFGS: 373 16:56:13 -1195.139791 8.110179 BFGS: 374 16:56:14 -1196.029512 7.908706 BFGS: 375 16:56:14 -1196.921066 7.689868 BFGS: 376 16:56:14 -1197.814709 7.453578 BFGS: 377 16:56:15 -1198.710260 7.199950 BFGS: 378 16:56:15 -1199.608236 6.929956 BFGS: 379 16:56:15 -1200.509660 6.644683 BFGS: 380 16:56:16 -1201.416318 6.345321 BFGS: 381 16:56:16 -1202.330079 6.035829 BFGS: 382 16:56:17 -1203.254863 5.722020 BFGS: 383 16:56:17 -1204.194755 5.402618 BFGS: 384 16:56:17 -1205.153395 5.082451 BFGS: 385 16:56:18 -1206.135202 4.765435 BFGS: 386 16:56:18 -1207.144327 4.457370 BFGS: 387 16:56:18 -1208.179548 4.160796 BFGS: 388 16:56:18 -1209.242507 3.878921 BFGS: 389 16:56:19 -1210.329161 3.608005 BFGS: 390 16:56:19 -1211.430180 3.343586 BFGS: 391 16:56:20 -1212.531460 3.079393 BFGS: 392 16:56:20 -1213.610411 2.812750 BFGS: 393 16:56:20 -1214.637505 2.548300 BFGS: 394 16:56:21 -1215.445677 2.328075 BFGS: 395 16:56:21 -1216.010381 2.184013 BFGS: 396 16:56:21 -1216.399098 2.114836 BFGS: 397 16:56:21 -1216.659646 2.104168 BFGS: 398 16:56:22 -1216.835321 2.107281 BFGS: 399 16:56:22 -1216.938716 1.945002 BFGS: 400 16:56:22 -1217.059243 1.522395 BFGS: 401 16:56:23 -1217.129958 1.152456 BFGS: 402 16:56:23 -1217.218039 0.885220 BFGS: 403 16:56:23 -1217.342966 0.820331 BFGS: 404 16:56:24 -1217.437009 0.696032 BFGS: 405 16:56:24 -1217.506550 0.529349 BFGS: 406 16:56:24 -1217.550366 0.489689 BFGS: 407 16:56:24 -1217.560784 0.494937 BFGS: 408 16:56:24 -1217.563766 0.528046 BFGS: 409 16:56:24 -1217.569145 0.560581 BFGS: 410 16:56:25 -1217.574723 0.558417 BFGS: 411 16:56:25 -1217.581559 0.522829 BFGS: 412 16:56:25 -1217.587060 0.454164 BFGS: 413 16:56:25 -1217.592789 0.365478 BFGS: 414 16:56:25 -1217.600067 0.289489 BFGS: 415 16:56:25 -1217.609021 0.233846 BFGS: 416 16:56:25 -1217.616280 0.201972 BFGS: 417 16:56:26 -1217.619327 0.169274 BFGS: 418 16:56:26 -1217.619997 0.174672 BFGS: 419 16:56:26 -1217.620147 0.180303 BFGS: 420 16:56:26 -1217.620277 0.181909 BFGS: 421 16:56:27 -1217.620456 0.177506 BFGS: 422 16:56:27 -1217.620658 0.164954 BFGS: 423 16:56:27 -1217.620806 0.149550 BFGS: 424 16:56:27 -1217.620888 0.139693 BFGS: 425 16:56:28 -1217.620962 0.144632 BFGS: 426 16:56:28 -1217.621118 0.151125 BFGS: 427 16:56:29 -1217.621502 0.159940 BFGS: 428 16:56:29 -1217.622485 0.172305 BFGS: 429 16:56:29 -1217.624922 0.213235 BFGS: 430 16:56:30 -1217.630641 0.306577 BFGS: 431 16:56:30 -1217.642841 0.381847 BFGS: 432 16:56:31 -1217.657966 0.358323 BFGS: 433 16:56:31 -1217.671163 0.170486 BFGS: 434 16:56:32 -1217.673347 0.067356 BFGS: 435 16:56:32 -1217.673633 0.012677 BFGS: 436 16:56:33 -1217.673702 0.008176 BFGS: 437 16:56:33 -1217.673721 0.002535 BFGS: 438 16:56:33 -1217.673722 0.000532 BFGS: 439 16:56:34 -1217.673722 0.000049 BFGS: 440 16:56:34 -1217.673722 0.000010 BFGS: 441 16:56:35 -1217.673722 0.000001 BFGS: 442 16:56:35 -1217.673722 0.000000 BFGS: 443 16:56:36 -1217.673722 0.000000 BFGS: 444 16:56:36 -1217.673722 0.000000 Minimization converged after 444 steps. Maximum force component: 2.5601514564900166e-09 eV/Angstrom Maximum stress component: 4.414158268814815e-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 = [[5.86980649e-32 3.76840292e-32 0.00000000e+00] [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([[11.236016001160806, 7.470435196489203e-12, 6.172272780722382e-18], [-5.618008000586878, 9.730675294329926, 2.0832605090761446e-17], [4.922332395545127e-18, -1.2078104370408627e-16, 8.654195151166672]]) forces = [[ 3.15152133e-29 2.09532816e-41 6.06840553e-30] [ 3.15152133e-29 2.09535780e-41 -1.51710138e-29] [ 3.15152133e-29 2.09533663e-41 1.73122300e-47] [-1.49579303e-09 2.09261175e-09 1.66544763e-09] [-1.06435842e-09 -2.34170064e-09 1.66544763e-09] [ 2.56015146e-09 2.49088889e-10 1.66544763e-09] [-1.49579303e-09 2.09261175e-09 1.66544763e-09] [-1.06435842e-09 -2.34170064e-09 1.66544763e-09] [ 2.56015146e-09 2.49088889e-10 1.66544763e-09] [-1.49579303e-09 2.09261175e-09 1.66544763e-09] [-1.06435842e-09 -2.34170064e-09 1.66544763e-09] [ 2.56015146e-09 2.49088889e-10 1.66544763e-09] [ 1.49579303e-09 -2.09261175e-09 -1.66544763e-09] [ 1.06435842e-09 2.34170064e-09 -1.66544763e-09] [-2.56015146e-09 -2.49088889e-10 -1.66544763e-09] [ 1.49579303e-09 -2.09261175e-09 -1.66544763e-09] [ 1.06435842e-09 2.34170064e-09 -1.66544763e-09] [-2.56015146e-09 -2.49088889e-10 -1.66544763e-09] [ 1.49579303e-09 -2.09261175e-09 -1.66544763e-09] [ 1.06435842e-09 2.34170064e-09 -1.66544763e-09] [-2.56015146e-09 -2.49088889e-10 -1.66544763e-09] [-3.13426484e-10 3.90425021e-10 9.21335247e-10] [-1.81404744e-10 -4.66647808e-10 9.21335247e-10] [ 4.94831229e-10 7.62227873e-11 9.21335247e-10] [-3.13426484e-10 3.90425021e-10 9.21335247e-10] [-1.81404744e-10 -4.66647808e-10 9.21335247e-10] [ 4.94831229e-10 7.62227873e-11 9.21335247e-10] [-3.13426484e-10 3.90425021e-10 9.21335247e-10] [-1.81404744e-10 -4.66647808e-10 9.21335247e-10] [ 4.94831229e-10 7.62227873e-11 9.21335247e-10] [ 3.13426484e-10 -3.90425021e-10 -9.21335247e-10] [ 1.81404744e-10 4.66647808e-10 -9.21335247e-10] [-4.94831229e-10 -7.62227873e-11 -9.21335247e-10] [ 3.13426484e-10 -3.90425021e-10 -9.21335247e-10] [ 1.81404744e-10 4.66647808e-10 -9.21335247e-10] [-4.94831229e-10 -7.62227873e-11 -9.21335247e-10] [ 3.13426484e-10 -3.90425021e-10 -9.21335247e-10] [ 1.81404744e-10 4.66647808e-10 -9.21335247e-10] [-4.94831229e-10 -7.62227873e-11 -9.21335247e-10] [-1.83666114e-09 -7.75979157e-12 4.86007872e-10] [ 9.25050747e-10 -1.58671531e-09 4.86007872e-10] [ 9.11610393e-10 1.59447510e-09 4.86007872e-10] [-1.83666114e-09 -7.75979157e-12 4.86007872e-10] [ 9.25050747e-10 -1.58671531e-09 4.86007872e-10] [ 9.11610393e-10 1.59447510e-09 4.86007872e-10] [-1.83666114e-09 -7.75979157e-12 4.86007872e-10] [ 9.25050747e-10 -1.58671531e-09 4.86007872e-10] [ 9.11610393e-10 1.59447510e-09 4.86007872e-10] [ 1.83666114e-09 7.75979157e-12 -4.86007872e-10] [-9.25050747e-10 1.58671531e-09 -4.86007872e-10] [-9.11610393e-10 -1.59447510e-09 -4.86007872e-10] [ 1.83666114e-09 7.75979157e-12 -4.86007872e-10] [-9.25050747e-10 1.58671531e-09 -4.86007872e-10] [-9.11610393e-10 -1.59447510e-09 -4.86007872e-10] [ 1.83666114e-09 7.75979157e-12 -4.86007872e-10] [-9.25050747e-10 1.58671531e-09 -4.86007872e-10] [-9.11610393e-10 -1.59447510e-09 -4.86007872e-10]] stress = [ 1.22705446e-11 1.22705446e-11 -4.41415827e-11 7.71811528e-28 1.87722239e-28 3.31577119e-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