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 12:27:35 -487.765213 82.850597 BFGS: 1 12:27:36 -542.464952 74.345251 BFGS: 2 12:27:37 -572.547476 71.328825 BFGS: 3 12:27:37 -596.972255 69.006363 BFGS: 4 12:27:38 -616.738876 66.905769 BFGS: 5 12:27:38 -634.097213 65.321568 BFGS: 6 12:27:39 -647.042769 63.410430 BFGS: 7 12:27:40 -659.294306 61.885961 BFGS: 8 12:27:40 -671.233865 60.494857 BFGS: 9 12:27:41 -682.860820 58.861723 BFGS: 10 12:27:41 -694.968105 57.262444 BFGS: 11 12:27:42 -707.152807 55.637232 BFGS: 12 12:27:43 -719.378118 54.004091 BFGS: 13 12:27:43 -731.596962 52.365016 BFGS: 14 12:27:44 -743.789118 50.725599 BFGS: 15 12:27:45 -755.928551 49.083696 BFGS: 16 12:27:45 -768.009298 47.441140 BFGS: 17 12:27:46 -780.015538 45.796827 BFGS: 18 12:27:47 -791.933391 44.151006 BFGS: 19 12:27:47 -803.743457 42.517363 BFGS: 20 12:27:48 -815.413728 40.881519 BFGS: 21 12:27:49 -826.940567 39.247634 BFGS: 22 12:27:49 -838.304638 37.631317 BFGS: 23 12:27:50 -849.471630 36.017149 BFGS: 24 12:27:51 -860.446670 34.408283 BFGS: 25 12:27:51 -871.224717 32.804205 BFGS: 26 12:27:52 -881.807946 31.203293 BFGS: 27 12:27:52 -892.204025 29.606427 BFGS: 28 12:27:53 -902.418839 28.013003 BFGS: 29 12:27:54 -912.449746 26.423390 BFGS: 30 12:27:54 -922.285151 24.843550 BFGS: 31 12:27:55 -931.884355 23.273479 BFGS: 32 12:27:55 -941.189479 21.725126 BFGS: 33 12:27:56 -950.112594 20.217234 BFGS: 34 12:27:57 -958.538186 18.749965 BFGS: 35 12:27:57 -966.362150 17.340683 BFGS: 36 12:27:58 -973.483804 16.008710 BFGS: 37 12:27:59 -979.822300 14.754663 BFGS: 38 12:27:59 -985.349790 13.587497 BFGS: 39 12:28:00 -990.068857 12.512169 BFGS: 40 12:28:01 -994.018833 11.521302 BFGS: 41 12:28:01 -997.264542 10.614059 BFGS: 42 12:28:02 -999.881220 9.783666 BFGS: 43 12:28:03 -1001.950231 9.030731 BFGS: 44 12:28:03 -1003.548791 8.345565 BFGS: 45 12:28:04 -1004.748414 7.728998 BFGS: 46 12:28:04 -1005.625209 7.182942 BFGS: 47 12:28:05 -1006.251817 6.700348 BFGS: 48 12:28:06 -1006.696982 6.278300 BFGS: 49 12:28:06 -1007.023793 5.922543 BFGS: 50 12:28:07 -1007.285357 5.627840 BFGS: 51 12:28:08 -1007.519148 5.386881 BFGS: 52 12:28:08 -1007.746578 5.192281 BFGS: 53 12:28:09 -1007.975299 5.035537 BFGS: 54 12:28:09 -1008.207615 4.909271 BFGS: 55 12:28:10 -1008.432122 4.806007 BFGS: 56 12:28:11 -1008.640747 4.725975 BFGS: 57 12:28:11 -1008.837222 4.656187 BFGS: 58 12:28:12 -1009.024527 4.596968 BFGS: 59 12:28:12 -1009.204702 4.539217 BFGS: 60 12:28:13 -1009.380528 4.484361 BFGS: 61 12:28:14 -1009.551005 4.432340 BFGS: 62 12:28:14 -1009.718313 4.380689 BFGS: 63 12:28:15 -1009.882748 4.327950 BFGS: 64 12:28:16 -1010.044870 4.275889 BFGS: 65 12:28:16 -1010.205027 4.224212 BFGS: 66 12:28:17 -1010.363481 4.172761 BFGS: 67 12:28:17 -1010.520434 4.121448 BFGS: 68 12:28:18 -1010.676043 4.069531 BFGS: 69 12:28:19 -1010.830276 4.017690 BFGS: 70 12:28:19 -1010.983491 3.966208 BFGS: 71 12:28:20 -1011.135697 3.914934 BFGS: 72 12:28:21 -1011.286923 3.863804 BFGS: 73 12:28:21 -1011.437264 3.815030 BFGS: 74 12:28:22 -1011.586694 3.764483 BFGS: 75 12:28:23 -1011.735176 3.713794 BFGS: 76 12:28:23 -1011.882723 3.663104 BFGS: 77 12:28:24 -1012.029434 3.614678 BFGS: 78 12:28:24 -1012.175191 3.563571 BFGS: 79 12:28:25 -1012.320054 3.512709 BFGS: 80 12:28:26 -1012.464111 3.461863 BFGS: 81 12:28:26 -1012.607232 3.411222 BFGS: 82 12:28:27 -1012.749617 3.362471 BFGS: 83 12:28:27 -1012.891016 3.311292 BFGS: 84 12:28:28 -1013.031659 3.258839 BFGS: 85 12:28:29 -1013.171493 3.207359 BFGS: 86 12:28:29 -1013.310653 3.156363 BFGS: 87 12:28:30 -1013.449039 3.108626 BFGS: 88 12:28:31 -1013.586547 3.057457 BFGS: 89 12:28:31 -1013.723307 3.006342 BFGS: 90 12:28:32 -1013.859306 2.955268 BFGS: 91 12:28:33 -1013.994550 2.904190 BFGS: 92 12:28:33 -1014.129203 2.851236 BFGS: 93 12:28:34 -1014.263016 2.799480 BFGS: 94 12:28:34 -1014.396176 2.747855 BFGS: 95 12:28:35 -1014.528823 2.698827 BFGS: 96 12:28:36 -1014.660502 2.653702 BFGS: 97 12:28:36 -1014.791783 2.610162 BFGS: 98 12:28:37 -1014.922228 2.565136 BFGS: 99 12:28:37 -1015.052219 2.520455 BFGS: 100 12:28:38 -1015.181741 2.475784 BFGS: 101 12:28:39 -1015.310807 2.431026 BFGS: 102 12:28:39 -1015.439441 2.386160 BFGS: 103 12:28:40 -1015.567673 2.341189 BFGS: 104 12:28:40 -1015.695536 2.296128 BFGS: 105 12:28:41 -1015.823066 2.250995 BFGS: 106 12:28:42 -1015.950298 2.205811 BFGS: 107 12:28:42 -1016.077478 2.160293 BFGS: 108 12:28:43 -1016.204161 2.114169 BFGS: 109 12:28:44 -1016.330741 2.068309 BFGS: 110 12:28:44 -1016.457218 2.022493 BFGS: 111 12:28:45 -1016.583620 1.976696 BFGS: 112 12:28:46 -1016.710055 1.932145 BFGS: 113 12:28:46 -1016.836351 1.886509 BFGS: 114 12:28:47 -1016.962828 1.842896 BFGS: 115 12:28:47 -1017.089385 1.797303 BFGS: 116 12:28:48 -1017.216101 1.752127 BFGS: 117 12:28:48 -1017.343016 1.707417 BFGS: 118 12:28:49 -1017.469954 1.663533 BFGS: 119 12:28:50 -1017.597070 1.619680 BFGS: 120 12:28:50 -1017.724565 1.577165 BFGS: 121 12:28:51 -1017.852310 1.533966 BFGS: 122 12:28:51 -1017.980273 1.491639 BFGS: 123 12:28:52 -1018.108457 1.450126 BFGS: 124 12:28:52 -1018.236730 1.437815 BFGS: 125 12:28:53 -1018.365274 1.444703 BFGS: 126 12:28:54 -1018.493791 1.453029 BFGS: 127 12:28:54 -1018.622487 1.460913 BFGS: 128 12:28:55 -1018.751336 1.468469 BFGS: 129 12:28:56 -1018.880305 1.475780 BFGS: 130 12:28:56 -1019.009363 1.482886 BFGS: 131 12:28:57 -1019.138606 1.490108 BFGS: 132 12:28:57 -1019.268509 1.496435 BFGS: 133 12:28:58 -1019.398431 1.501961 BFGS: 134 12:28:59 -1019.528281 1.508497 BFGS: 135 12:28:59 -1019.658101 1.514652 BFGS: 136 12:29:00 -1019.787855 1.520448 BFGS: 137 12:29:01 -1019.917507 1.525883 BFGS: 138 12:29:01 -1020.047020 1.530942 BFGS: 139 12:29:02 -1020.176373 1.535604 BFGS: 140 12:29:02 -1020.305443 1.540721 BFGS: 141 12:29:03 -1020.434261 1.545005 BFGS: 142 12:29:04 -1020.562831 1.548583 BFGS: 143 12:29:05 -1020.691092 1.551559 BFGS: 144 12:29:05 -1020.818985 1.553966 BFGS: 145 12:29:06 -1020.946458 1.555813 BFGS: 146 12:29:07 -1021.073456 1.557097 BFGS: 147 12:29:08 -1021.199978 1.559805 BFGS: 148 12:29:08 -1021.325999 1.560510 BFGS: 149 12:29:09 -1021.451274 1.562981 BFGS: 150 12:29:10 -1021.576156 1.563293 BFGS: 151 12:29:10 -1021.700450 1.562557 BFGS: 152 12:29:11 -1021.824038 1.560831 BFGS: 153 12:29:12 -1021.946822 1.558224 BFGS: 154 12:29:12 -1022.068717 1.554821 BFGS: 155 12:29:13 -1022.189999 1.552510 BFGS: 156 12:29:14 -1022.309943 1.549195 BFGS: 157 12:29:14 -1022.428920 1.544561 BFGS: 158 12:29:15 -1022.546824 1.538921 BFGS: 159 12:29:16 -1022.663565 1.532442 BFGS: 160 12:29:17 -1022.779065 1.525221 BFGS: 161 12:29:18 -1022.893254 1.517316 BFGS: 162 12:29:18 -1023.006286 1.511033 BFGS: 163 12:29:19 -1023.117742 1.502102 BFGS: 164 12:29:20 -1023.227760 1.492558 BFGS: 165 12:29:20 -1023.336339 1.482762 BFGS: 166 12:29:21 -1023.443277 1.472418 BFGS: 167 12:29:22 -1023.548626 1.461350 BFGS: 168 12:29:23 -1023.652319 1.449683 BFGS: 169 12:29:23 -1023.754305 1.437492 BFGS: 170 12:29:24 -1023.854540 1.424836 BFGS: 171 12:29:25 -1023.952988 1.411765 BFGS: 172 12:29:26 -1024.049766 1.396395 BFGS: 173 12:29:26 -1024.144449 1.422081 BFGS: 174 12:29:27 -1024.237422 1.451374 BFGS: 175 12:29:27 -1024.328629 1.480865 BFGS: 176 12:29:28 -1024.418038 1.510519 BFGS: 177 12:29:28 -1024.505637 1.540310 BFGS: 178 12:29:29 -1024.591429 1.570218 BFGS: 179 12:29:29 -1024.675432 1.600226 BFGS: 180 12:29:30 -1024.757675 1.630319 BFGS: 181 12:29:30 -1024.838198 1.660486 BFGS: 182 12:29:31 -1024.917168 1.690714 BFGS: 183 12:29:31 -1024.994330 1.721094 BFGS: 184 12:29:32 -1025.070061 1.751475 BFGS: 185 12:29:32 -1025.144644 1.780650 BFGS: 186 12:29:33 -1025.217834 1.810833 BFGS: 187 12:29:33 -1025.289938 1.841231 BFGS: 188 12:29:34 -1025.361013 1.871711 BFGS: 189 12:29:35 -1025.431146 1.902205 BFGS: 190 12:29:35 -1025.500442 1.932685 BFGS: 191 12:29:36 -1025.569062 1.965311 BFGS: 192 12:29:36 -1025.637096 1.995658 BFGS: 193 12:29:37 -1025.704832 2.026007 BFGS: 194 12:29:37 -1025.772193 2.056026 BFGS: 195 12:29:38 -1025.839438 2.086216 BFGS: 196 12:29:38 -1025.906700 2.116510 BFGS: 197 12:29:39 -1025.974109 2.146883 BFGS: 198 12:29:40 -1026.041793 2.177335 BFGS: 199 12:29:40 -1026.109859 2.207878 BFGS: 200 12:29:41 -1026.178372 2.238533 BFGS: 201 12:29:41 -1026.247136 2.269275 BFGS: 202 12:29:42 -1026.316615 2.299690 BFGS: 203 12:29:43 -1026.387438 2.330058 BFGS: 204 12:29:43 -1026.459463 2.364653 BFGS: 205 12:29:43 -1026.532946 2.399388 BFGS: 206 12:29:44 -1026.608173 2.434570 BFGS: 207 12:29:44 -1026.685424 2.470379 BFGS: 208 12:29:45 -1026.764977 2.506919 BFGS: 209 12:29:46 -1026.847255 2.543938 BFGS: 210 12:29:46 -1026.932585 2.585152 BFGS: 211 12:29:47 -1027.021386 2.624858 BFGS: 212 12:29:47 -1027.113722 2.665124 BFGS: 213 12:29:48 -1027.210000 2.706087 BFGS: 214 12:29:49 -1027.310403 2.747014 BFGS: 215 12:29:49 -1027.415244 2.789132 BFGS: 216 12:29:50 -1027.524955 2.832243 BFGS: 217 12:29:50 -1027.639874 2.874974 BFGS: 218 12:29:51 -1027.760565 2.920395 BFGS: 219 12:29:52 -1027.888712 2.967376 BFGS: 220 12:29:53 -1028.023545 3.017694 BFGS: 221 12:29:53 -1028.165023 3.065256 BFGS: 222 12:29:54 -1028.313750 3.113931 BFGS: 223 12:29:55 -1028.469864 3.163293 BFGS: 224 12:29:55 -1028.633786 3.213396 BFGS: 225 12:29:56 -1028.805940 3.264273 BFGS: 226 12:29:57 -1028.986804 3.315945 BFGS: 227 12:29:58 -1029.176905 3.368450 BFGS: 228 12:29:59 -1029.376527 3.422096 BFGS: 229 12:29:59 -1029.586374 3.475804 BFGS: 230 12:30:00 -1029.807060 3.528986 BFGS: 231 12:30:01 -1030.038547 3.585547 BFGS: 232 12:30:02 -1030.281229 3.642461 BFGS: 233 12:30:03 -1030.535440 3.699957 BFGS: 234 12:30:04 -1030.801522 3.758140 BFGS: 235 12:30:04 -1031.080082 3.817194 BFGS: 236 12:30:05 -1031.371592 3.878057 BFGS: 237 12:30:06 -1031.676071 3.939128 BFGS: 238 12:30:07 -1031.993814 4.002620 BFGS: 239 12:30:08 -1032.326231 4.065502 BFGS: 240 12:30:09 -1032.673349 4.127639 BFGS: 241 12:30:09 -1033.034370 4.190788 BFGS: 242 12:30:10 -1033.409577 4.254774 BFGS: 243 12:30:11 -1033.799189 4.319507 BFGS: 244 12:30:12 -1034.203390 4.384936 BFGS: 245 12:30:13 -1034.622532 4.451036 BFGS: 246 12:30:13 -1035.056567 4.518006 BFGS: 247 12:30:14 -1035.505564 4.585659 BFGS: 248 12:30:15 -1035.969772 4.653823 BFGS: 249 12:30:16 -1036.449319 4.722484 BFGS: 250 12:30:18 -1036.944251 4.791800 BFGS: 251 12:30:18 -1037.454694 4.861795 BFGS: 252 12:30:20 -1037.980999 4.932498 BFGS: 253 12:30:21 -1038.523866 5.001839 BFGS: 254 12:30:22 -1039.083526 5.074784 BFGS: 255 12:30:22 -1039.659718 5.148305 BFGS: 256 12:30:23 -1040.252887 5.222586 BFGS: 257 12:30:24 -1040.863446 5.297936 BFGS: 258 12:30:26 -1041.491814 5.374688 BFGS: 259 12:30:26 -1042.139066 5.452799 BFGS: 260 12:30:27 -1042.806244 5.532559 BFGS: 261 12:30:28 -1043.494695 5.614277 BFGS: 262 12:30:29 -1044.206428 5.695135 BFGS: 263 12:30:30 -1044.943283 5.782976 BFGS: 264 12:30:30 -1045.707757 5.873573 BFGS: 265 12:30:31 -1046.503363 6.002920 BFGS: 266 12:30:32 -1047.334522 6.162792 BFGS: 267 12:30:33 -1048.206731 6.328473 BFGS: 268 12:30:34 -1049.125967 6.499563 BFGS: 269 12:30:35 -1050.101119 6.677196 BFGS: 270 12:30:35 -1051.142807 6.865249 BFGS: 271 12:30:36 -1052.263211 7.061773 BFGS: 272 12:30:37 -1053.480789 7.263859 BFGS: 273 12:30:38 -1054.820055 7.482578 BFGS: 274 12:30:39 -1056.309861 7.724665 BFGS: 275 12:30:40 -1057.991617 7.982087 BFGS: 276 12:30:41 -1059.918959 8.265317 BFGS: 277 12:30:41 -1062.164170 8.561075 BFGS: 278 12:30:42 -1064.828719 8.888494 BFGS: 279 12:30:43 -1068.052544 9.253902 BFGS: 280 12:30:44 -1072.022799 9.658703 BFGS: 281 12:30:45 -1076.992461 10.098010 BFGS: 282 12:30:46 -1083.288065 10.738825 BFGS: 283 12:30:47 -1091.271801 11.612555 BFGS: 284 12:30:47 -1101.211282 12.416717 BFGS: 285 12:30:48 -1112.384824 12.605189 BFGS: 286 12:30:49 -1122.652722 11.149476 BFGS: 287 12:30:50 -1128.619971 8.879334 BFGS: 288 12:30:50 -1129.521177 8.947377 BFGS: 289 12:30:51 -1130.440923 8.881196 BFGS: 290 12:30:52 -1131.575896 8.773717 BFGS: 291 12:30:53 -1132.260822 8.664609 BFGS: 292 12:30:53 -1132.876784 8.589466 BFGS: 293 12:30:54 -1133.520729 8.530774 BFGS: 294 12:30:55 -1134.205798 8.488261 BFGS: 295 12:30:56 -1134.927031 8.460520 BFGS: 296 12:30:57 -1135.676920 8.436403 BFGS: 297 12:30:57 -1136.448053 8.412736 BFGS: 298 12:30:58 -1137.234856 8.392799 BFGS: 299 12:30:59 -1138.033003 8.368835 BFGS: 300 12:31:00 -1138.841830 8.349919 BFGS: 301 12:31:01 -1139.654225 8.326538 BFGS: 302 12:31:01 -1140.473019 8.293470 BFGS: 303 12:31:02 -1141.294077 8.258872 BFGS: 304 12:31:03 -1142.117719 8.221524 BFGS: 305 12:31:03 -1142.942800 8.187578 BFGS: 306 12:31:04 -1143.767081 8.151984 BFGS: 307 12:31:05 -1144.589987 8.106461 BFGS: 308 12:31:06 -1145.411488 8.061289 BFGS: 309 12:31:07 -1146.230513 8.014191 BFGS: 310 12:31:08 -1147.046737 7.963840 BFGS: 311 12:31:08 -1147.858911 7.908235 BFGS: 312 12:31:09 -1148.667916 7.852601 BFGS: 313 12:31:10 -1149.472363 7.796042 BFGS: 314 12:31:11 -1150.272356 7.736736 BFGS: 315 12:31:11 -1151.067970 7.675847 BFGS: 316 12:31:12 -1151.859055 7.612862 BFGS: 317 12:31:13 -1152.645775 7.626178 BFGS: 318 12:31:14 -1153.428152 7.694907 BFGS: 319 12:31:15 -1154.206688 7.760251 BFGS: 320 12:31:16 -1154.979722 7.826698 BFGS: 321 12:31:16 -1155.749807 7.891774 BFGS: 322 12:31:17 -1156.516091 7.956516 BFGS: 323 12:31:18 -1157.279567 8.018843 BFGS: 324 12:31:19 -1158.039901 8.081939 BFGS: 325 12:31:20 -1158.796480 8.142086 BFGS: 326 12:31:20 -1159.549861 8.201731 BFGS: 327 12:31:21 -1160.299947 8.258322 BFGS: 328 12:31:22 -1161.046322 8.314248 BFGS: 329 12:31:23 -1161.789026 8.368926 BFGS: 330 12:31:24 -1162.528039 8.423505 BFGS: 331 12:31:24 -1163.262974 8.476991 BFGS: 332 12:31:25 -1163.994106 8.528287 BFGS: 333 12:31:26 -1164.721529 8.577162 BFGS: 334 12:31:27 -1165.444529 8.627896 BFGS: 335 12:31:28 -1166.163999 8.676544 BFGS: 336 12:31:28 -1166.879656 8.722788 BFGS: 337 12:31:29 -1167.591387 8.770095 BFGS: 338 12:31:30 -1168.299995 8.815968 BFGS: 339 12:31:31 -1169.005543 8.860456 BFGS: 340 12:31:32 -1169.707246 8.905609 BFGS: 341 12:31:32 -1170.405310 8.954162 BFGS: 342 12:31:33 -1171.102105 8.998845 BFGS: 343 12:31:34 -1171.796670 9.041431 BFGS: 344 12:31:34 -1172.490377 9.082368 BFGS: 345 12:31:35 -1173.184026 9.121449 BFGS: 346 12:31:36 -1173.878236 9.158828 BFGS: 347 12:31:37 -1174.573157 9.196974 BFGS: 348 12:31:38 -1175.268365 9.228910 BFGS: 349 12:31:38 -1175.967464 9.261306 BFGS: 350 12:31:39 -1176.670788 9.291329 BFGS: 351 12:31:40 -1177.379555 9.320883 BFGS: 352 12:31:40 -1178.094521 9.345655 BFGS: 353 12:31:41 -1178.815337 9.368091 BFGS: 354 12:31:42 -1179.543942 9.384495 BFGS: 355 12:31:42 -1180.281193 9.395909 BFGS: 356 12:31:43 -1181.026397 9.403582 BFGS: 357 12:31:44 -1181.781476 9.405673 BFGS: 358 12:31:45 -1182.546830 9.400521 BFGS: 359 12:31:45 -1183.321731 9.390513 BFGS: 360 12:31:46 -1184.107477 9.371511 BFGS: 361 12:31:47 -1184.903890 9.345934 BFGS: 362 12:31:47 -1185.708631 9.310855 BFGS: 363 12:31:48 -1186.524117 9.265785 BFGS: 364 12:31:49 -1187.350531 9.211242 BFGS: 365 12:31:50 -1188.186760 9.143900 BFGS: 366 12:31:50 -1189.032084 9.063740 BFGS: 367 12:31:51 -1189.885247 8.971749 BFGS: 368 12:31:52 -1190.746558 8.866065 BFGS: 369 12:31:53 -1191.614969 8.745829 BFGS: 370 12:31:53 -1192.489577 8.610477 BFGS: 371 12:31:54 -1193.370043 8.461470 BFGS: 372 12:31:55 -1194.253290 8.294080 BFGS: 373 12:31:55 -1195.139791 8.110179 BFGS: 374 12:31:56 -1196.029512 7.908706 BFGS: 375 12:31:57 -1196.921066 7.689868 BFGS: 376 12:31:57 -1197.814709 7.453578 BFGS: 377 12:31:58 -1198.710260 7.199950 BFGS: 378 12:31:59 -1199.608236 6.929956 BFGS: 379 12:31:59 -1200.509660 6.644683 BFGS: 380 12:32:00 -1201.416318 6.345321 BFGS: 381 12:32:01 -1202.330079 6.035829 BFGS: 382 12:32:01 -1203.254863 5.722020 BFGS: 383 12:32:02 -1204.194755 5.402618 BFGS: 384 12:32:03 -1205.153395 5.082451 BFGS: 385 12:32:04 -1206.135202 4.765435 BFGS: 386 12:32:04 -1207.144327 4.457370 BFGS: 387 12:32:05 -1208.179548 4.160796 BFGS: 388 12:32:06 -1209.242507 3.878921 BFGS: 389 12:32:06 -1210.329161 3.608005 BFGS: 390 12:32:07 -1211.430180 3.343586 BFGS: 391 12:32:08 -1212.531460 3.079393 BFGS: 392 12:32:09 -1213.610411 2.812750 BFGS: 393 12:32:09 -1214.637505 2.548300 BFGS: 394 12:32:10 -1215.445677 2.328075 BFGS: 395 12:32:11 -1216.010381 2.184013 BFGS: 396 12:32:12 -1216.399098 2.114836 BFGS: 397 12:32:12 -1216.659646 2.104168 BFGS: 398 12:32:13 -1216.835321 2.107281 BFGS: 399 12:32:13 -1216.938716 1.945002 BFGS: 400 12:32:14 -1217.059243 1.522395 BFGS: 401 12:32:15 -1217.129958 1.152455 BFGS: 402 12:32:15 -1217.218039 0.885220 BFGS: 403 12:32:16 -1217.342966 0.820331 BFGS: 404 12:32:17 -1217.437009 0.696032 BFGS: 405 12:32:17 -1217.506550 0.529349 BFGS: 406 12:32:18 -1217.550366 0.489689 BFGS: 407 12:32:19 -1217.560784 0.494937 BFGS: 408 12:32:19 -1217.563766 0.528046 BFGS: 409 12:32:20 -1217.569145 0.560581 BFGS: 410 12:32:21 -1217.574723 0.558417 BFGS: 411 12:32:21 -1217.581559 0.522829 BFGS: 412 12:32:22 -1217.587060 0.454164 BFGS: 413 12:32:23 -1217.592789 0.365478 BFGS: 414 12:32:23 -1217.600067 0.289489 BFGS: 415 12:32:24 -1217.609021 0.233846 BFGS: 416 12:32:24 -1217.616280 0.201972 BFGS: 417 12:32:25 -1217.619327 0.169274 BFGS: 418 12:32:26 -1217.619997 0.174672 BFGS: 419 12:32:26 -1217.620147 0.180303 BFGS: 420 12:32:27 -1217.620277 0.181909 BFGS: 421 12:32:27 -1217.620456 0.177506 BFGS: 422 12:32:28 -1217.620658 0.164954 BFGS: 423 12:32:29 -1217.620806 0.149550 BFGS: 424 12:32:29 -1217.620888 0.139693 BFGS: 425 12:32:30 -1217.620962 0.144632 BFGS: 426 12:32:30 -1217.621118 0.151125 BFGS: 427 12:32:31 -1217.621502 0.159940 BFGS: 428 12:32:32 -1217.622485 0.172305 BFGS: 429 12:32:32 -1217.624922 0.213235 BFGS: 430 12:32:33 -1217.630641 0.306577 BFGS: 431 12:32:33 -1217.642841 0.381847 BFGS: 432 12:32:34 -1217.657966 0.358323 BFGS: 433 12:32:35 -1217.671163 0.170486 BFGS: 434 12:32:35 -1217.673347 0.067356 BFGS: 435 12:32:36 -1217.673633 0.012677 BFGS: 436 12:32:36 -1217.673702 0.008176 BFGS: 437 12:32:37 -1217.673721 0.002535 BFGS: 438 12:32:38 -1217.673722 0.000532 BFGS: 439 12:32:38 -1217.673722 0.000049 BFGS: 440 12:32:39 -1217.673722 0.000010 BFGS: 441 12:32:39 -1217.673722 0.000001 BFGS: 442 12:32:40 -1217.673722 0.000000 BFGS: 443 12:32:41 -1217.673722 0.000000 BFGS: 444 12:32:41 -1217.673722 0.000000 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