element(s): ['Ca', 'Si'] AFLOW prototype label: A14B19_hR66_167_b2cef_2ce2f Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.6627419', '7.9219349', '0.054730634', '0.10995619', '0.15297991', '0.21906542', '0.49912156', '0.83386845', '0.9427686', '0.19090354', '0.42750559', '0.83180081', '0.21519074', '0.38051718', '0.99060531', '0.43970547', '0.72942664'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.55473063] [0. 0. 0.60995619] [0.75087844 0. 0.25 ] [0.57377968 0.66282237 0.35372591] [0. 0. 0.65297991] [0. 0. 0.71906542] [0.41613155 0. 0.25 ] [0.5713476 0.59397884 0.30916958] [0.00951417 0.280207 0.21991247]] spacegroup = 167 cell = [[8.6627, 0, 0], [-4.33135, 7.5021182653635, 0], [0, 0, 68.6257]] ========================================= Step Time Energy fmax BFGS: 0 14:59:09 -955.561083 6.440594 BFGS: 1 14:59:11 -962.848086 6.367741 BFGS: 2 14:59:13 -969.672442 6.288216 BFGS: 3 14:59:15 -976.199318 6.207848 BFGS: 4 14:59:17 -982.476379 6.125652 BFGS: 5 14:59:19 -988.492225 6.041971 BFGS: 6 14:59:21 -994.210971 5.959676 BFGS: 7 14:59:24 -999.574760 5.875472 BFGS: 8 14:59:26 -1004.525591 5.794715 BFGS: 9 14:59:28 -1009.019453 5.715135 BFGS: 10 14:59:31 -1013.040713 5.635270 BFGS: 11 14:59:33 -1016.607331 5.557338 BFGS: 12 14:59:35 -1019.761735 5.480132 BFGS: 13 14:59:36 -1022.554038 5.401170 BFGS: 14 14:59:39 -1025.039039 5.326019 BFGS: 15 14:59:41 -1027.258973 5.251936 BFGS: 16 14:59:43 -1029.254166 5.179036 BFGS: 17 14:59:45 -1031.058727 5.107592 BFGS: 18 14:59:48 -1032.701374 5.037867 BFGS: 19 14:59:50 -1034.206416 4.970520 BFGS: 20 14:59:53 -1035.594561 4.904923 BFGS: 21 14:59:55 -1036.883677 4.843289 BFGS: 22 14:59:58 -1038.088409 4.782042 BFGS: 23 15:00:01 -1039.221065 4.723102 BFGS: 24 15:00:03 -1040.292465 4.666493 BFGS: 25 15:00:05 -1041.311755 4.612210 BFGS: 26 15:00:07 -1042.286768 4.560717 BFGS: 27 15:00:10 -1043.223721 4.510798 BFGS: 28 15:00:12 -1044.128237 4.462896 BFGS: 29 15:00:14 -1045.004934 4.416927 BFGS: 30 15:00:16 -1045.857744 4.372831 BFGS: 31 15:00:18 -1046.689989 4.330485 BFGS: 32 15:00:21 -1047.504558 4.289852 BFGS: 33 15:00:23 -1048.303844 4.250546 BFGS: 34 15:00:25 -1049.089835 4.212670 BFGS: 35 15:00:27 -1049.864318 4.176558 BFGS: 36 15:00:29 -1050.628978 4.141506 BFGS: 37 15:00:31 -1051.384975 4.107439 BFGS: 38 15:00:33 -1052.133499 4.074495 BFGS: 39 15:00:36 -1052.875521 4.042590 BFGS: 40 15:00:38 -1053.611990 4.012099 BFGS: 41 15:00:40 -1054.343703 3.981964 BFGS: 42 15:00:43 -1055.071351 3.952860 BFGS: 43 15:00:45 -1055.795469 3.924627 BFGS: 44 15:00:47 -1056.516619 3.897160 BFGS: 45 15:00:50 -1057.235277 3.870444 BFGS: 46 15:00:53 -1057.951921 3.845658 BFGS: 47 15:00:55 -1058.667221 3.820140 BFGS: 48 15:00:57 -1059.381360 3.796156 BFGS: 49 15:01:00 -1060.094662 3.772120 BFGS: 50 15:01:02 -1060.807339 3.748692 BFGS: 51 15:01:04 -1061.519710 3.725771 BFGS: 52 15:01:07 -1062.232055 3.707916 BFGS: 53 15:01:09 -1062.944641 3.698368 BFGS: 54 15:01:12 -1063.657718 3.689376 BFGS: 55 15:01:14 -1064.371576 3.681216 BFGS: 56 15:01:16 -1065.086417 3.673273 BFGS: 57 15:01:19 -1065.802403 3.665824 BFGS: 58 15:01:21 -1066.519723 3.659193 BFGS: 59 15:01:23 -1067.238613 3.652649 BFGS: 60 15:01:25 -1067.959084 3.646525 BFGS: 61 15:01:28 -1068.680617 3.640759 BFGS: 62 15:01:30 -1069.402715 3.635388 BFGS: 63 15:01:32 -1070.125294 3.630323 BFGS: 64 15:01:35 -1070.847109 3.625423 BFGS: 65 15:01:37 -1071.570308 3.621042 BFGS: 66 15:01:39 -1072.296287 3.617185 BFGS: 67 15:01:42 -1073.027056 3.614190 BFGS: 68 15:01:45 -1073.764972 3.612208 BFGS: 69 15:01:48 -1074.512988 3.611616 BFGS: 70 15:01:50 -1075.274498 3.612656 BFGS: 71 15:01:52 -1076.053466 3.615691 BFGS: 72 15:01:54 -1076.854237 3.620988 BFGS: 73 15:01:57 -1077.681474 3.628997 BFGS: 74 15:01:59 -1078.539659 3.639544 BFGS: 75 15:02:02 -1079.433329 3.653178 BFGS: 76 15:02:04 -1080.366342 3.669524 BFGS: 77 15:02:06 -1081.342280 3.688440 BFGS: 78 15:02:09 -1082.364039 3.709933 BFGS: 79 15:02:11 -1083.435119 3.733639 BFGS: 80 15:02:14 -1084.559211 3.759833 BFGS: 81 15:02:16 -1085.740902 3.788513 BFGS: 82 15:02:18 -1086.985980 3.819042 BFGS: 83 15:02:20 -1088.302222 3.851651 BFGS: 84 15:02:23 -1089.698930 3.886438 BFGS: 85 15:02:25 -1091.187713 3.923458 BFGS: 86 15:02:27 -1092.782960 3.962930 BFGS: 87 15:02:29 -1094.501446 4.004939 BFGS: 88 15:02:32 -1096.364557 4.049076 BFGS: 89 15:02:34 -1098.398071 4.096796 BFGS: 90 15:02:36 -1100.634232 4.147784 BFGS: 91 15:02:38 -1103.109737 4.202124 BFGS: 92 15:02:40 -1105.870094 4.260045 BFGS: 93 15:02:42 -1108.970499 4.321592 BFGS: 94 15:02:45 -1112.477606 4.386489 BFGS: 95 15:02:47 -1116.471124 4.454409 BFGS: 96 15:02:49 -1121.044134 4.522580 BFGS: 97 15:02:52 -1126.305456 4.587820 BFGS: 98 15:02:54 -1132.355670 4.640106 BFGS: 99 15:02:57 -1139.222981 4.656688 BFGS: 100 15:02:59 -1145.601530 4.599553 BFGS: 101 15:03:01 -1148.742881 4.522318 BFGS: 102 15:03:04 -1150.427963 4.467646 BFGS: 103 15:03:06 -1151.633752 4.426437 BFGS: 104 15:03:08 -1152.641907 4.392284 BFGS: 105 15:03:10 -1153.547175 4.362098 BFGS: 106 15:03:12 -1154.390747 4.334594 BFGS: 107 15:03:14 -1155.192375 4.308692 BFGS: 108 15:03:16 -1155.963860 4.284893 BFGS: 109 15:03:19 -1156.711467 4.261488 BFGS: 110 15:03:21 -1157.439331 4.240212 BFGS: 111 15:03:23 -1158.151396 4.218639 BFGS: 112 15:03:24 -1158.848531 4.197545 BFGS: 113 15:03:27 -1159.532692 4.176833 BFGS: 114 15:03:29 -1160.205143 4.156623 BFGS: 115 15:03:31 -1160.867098 4.136728 BFGS: 116 15:03:33 -1161.519463 4.117781 BFGS: 117 15:03:35 -1162.161330 4.098721 BFGS: 118 15:03:37 -1162.794871 4.079788 BFGS: 119 15:03:39 -1163.420869 4.061138 BFGS: 120 15:03:41 -1164.039164 4.042603 BFGS: 121 15:03:43 -1164.650477 4.025421 BFGS: 122 15:03:45 -1165.253300 4.007389 BFGS: 123 15:03:47 -1165.850250 3.989411 BFGS: 124 15:03:50 -1166.441394 3.971614 BFGS: 125 15:03:52 -1167.026643 3.953910 BFGS: 126 15:03:54 -1167.606249 3.936349 BFGS: 127 15:03:56 -1168.180308 3.918883 BFGS: 128 15:03:58 -1168.749061 3.901532 BFGS: 129 15:04:00 -1169.312654 3.884332 BFGS: 130 15:04:02 -1169.871287 3.867168 BFGS: 131 15:04:04 -1170.425127 3.850084 BFGS: 132 15:04:06 -1170.974337 3.833080 BFGS: 133 15:04:08 -1171.519063 3.816150 BFGS: 134 15:04:10 -1172.059451 3.799290 BFGS: 135 15:04:12 -1172.595634 3.782496 BFGS: 136 15:04:14 -1173.127743 3.765764 BFGS: 137 15:04:16 -1173.655897 3.749091 BFGS: 138 15:04:18 -1174.180211 3.732474 BFGS: 139 15:04:20 -1174.700793 3.715911 BFGS: 140 15:04:22 -1175.217746 3.699398 BFGS: 141 15:04:24 -1175.731167 3.682933 BFGS: 142 15:04:26 -1176.241148 3.666515 BFGS: 143 15:04:29 -1176.747776 3.650142 BFGS: 144 15:04:31 -1177.251171 3.634166 BFGS: 145 15:04:33 -1177.751346 3.617880 BFGS: 146 15:04:35 -1178.248425 3.601631 BFGS: 147 15:04:37 -1178.742460 3.585416 BFGS: 148 15:04:39 -1179.233608 3.570406 BFGS: 149 15:04:41 -1179.721415 3.554334 BFGS: 150 15:04:43 -1180.206433 3.538297 BFGS: 151 15:04:46 -1180.688930 3.522223 BFGS: 152 15:04:49 -1181.168750 3.506219 BFGS: 153 15:04:51 -1181.646006 3.490240 BFGS: 154 15:04:54 -1182.120674 3.474231 BFGS: 155 15:04:56 -1182.592780 3.458259 BFGS: 156 15:04:59 -1183.062361 3.442306 BFGS: 157 15:05:00 -1183.529469 3.426380 BFGS: 158 15:05:03 -1183.994133 3.410474 BFGS: 159 15:05:05 -1184.456398 3.394592 BFGS: 160 15:05:07 -1184.916294 3.378728 BFGS: 161 15:05:09 -1185.373860 3.362886 BFGS: 162 15:05:11 -1185.829126 3.347139 BFGS: 163 15:05:13 -1186.282143 3.331325 BFGS: 164 15:05:15 -1186.732957 3.315529 BFGS: 165 15:05:18 -1187.181588 3.299809 BFGS: 166 15:05:20 -1187.628026 3.284404 BFGS: 167 15:05:22 -1188.072118 3.268683 BFGS: 168 15:05:25 -1188.514201 3.252955 BFGS: 169 15:05:27 -1188.954233 3.237241 BFGS: 170 15:05:29 -1189.392207 3.221530 BFGS: 171 15:05:31 -1189.828145 3.205831 BFGS: 172 15:05:33 -1190.262077 3.190214 BFGS: 173 15:05:35 -1190.693956 3.174536 BFGS: 174 15:05:37 -1191.123854 3.158856 BFGS: 175 15:05:39 -1191.551790 3.143173 BFGS: 176 15:05:42 -1191.977785 3.127499 BFGS: 177 15:05:44 -1192.401841 3.111822 BFGS: 178 15:05:46 -1192.823982 3.096152 BFGS: 179 15:05:48 -1193.244211 3.080478 BFGS: 180 15:05:50 -1193.662549 3.064807 BFGS: 181 15:05:53 -1194.079003 3.049132 BFGS: 182 15:05:55 -1194.493588 3.033457 BFGS: 183 15:05:57 -1194.906313 3.017777 BFGS: 184 15:05:59 -1195.317192 3.002093 BFGS: 185 15:06:02 -1195.726232 2.986404 BFGS: 186 15:06:04 -1196.133445 2.970709 BFGS: 187 15:06:06 -1196.538862 2.955097 BFGS: 188 15:06:08 -1196.942443 2.939797 BFGS: 189 15:06:11 -1197.344259 2.924078 BFGS: 190 15:06:13 -1197.744329 2.908354 BFGS: 191 15:06:15 -1198.142634 2.892675 BFGS: 192 15:06:17 -1198.539175 2.876929 BFGS: 193 15:06:20 -1198.933968 2.861233 BFGS: 194 15:06:22 -1199.326982 2.845459 BFGS: 195 15:06:24 -1199.718273 2.829930 BFGS: 196 15:06:26 -1200.108031 2.814118 BFGS: 197 15:06:28 -1200.495974 2.798297 BFGS: 198 15:06:30 -1200.882149 2.782776 BFGS: 199 15:06:33 -1201.266735 2.766925 BFGS: 200 15:06:35 -1201.649490 2.751047 BFGS: 201 15:06:37 -1202.030643 2.736910 BFGS: 202 15:06:40 -1202.409429 2.721158 BFGS: 203 15:06:42 -1202.787156 2.705220 BFGS: 204 15:06:44 -1203.163137 2.689601 BFGS: 205 15:06:46 -1203.537307 2.673649 BFGS: 206 15:06:48 -1203.909838 2.657650 BFGS: 207 15:06:50 -1204.280718 2.641995 BFGS: 208 15:06:52 -1204.649834 2.625963 BFGS: 209 15:06:54 -1205.017339 2.609919 BFGS: 210 15:06:57 -1205.383179 2.593888 BFGS: 211 15:06:59 -1205.747369 2.577818 BFGS: 212 15:07:01 -1206.109892 2.562272 BFGS: 213 15:07:03 -1206.470294 2.546164 BFGS: 214 15:07:05 -1206.829287 2.530007 BFGS: 215 15:07:07 -1207.186734 2.513825 BFGS: 216 15:07:10 -1207.542591 2.497615 BFGS: 217 15:07:12 -1207.896847 2.481382 BFGS: 218 15:07:14 -1208.249495 2.465143 BFGS: 219 15:07:16 -1208.600531 2.448863 BFGS: 220 15:07:19 -1208.949962 2.432558 BFGS: 221 15:07:21 -1209.297794 2.416231 BFGS: 222 15:07:23 -1209.644026 2.399879 BFGS: 223 15:07:25 -1209.988667 2.383506 BFGS: 224 15:07:27 -1210.331722 2.367110 BFGS: 225 15:07:29 -1210.673211 2.351178 BFGS: 226 15:07:31 -1211.013028 2.334738 BFGS: 227 15:07:33 -1211.351367 2.318341 BFGS: 228 15:07:35 -1211.688156 2.301851 BFGS: 229 15:07:36 -1212.023433 2.285357 BFGS: 230 15:07:38 -1212.357168 2.268827 BFGS: 231 15:07:40 -1212.689406 2.252294 BFGS: 232 15:07:42 -1213.020123 2.235727 BFGS: 233 15:07:44 -1213.349362 2.219158 BFGS: 234 15:07:46 -1213.677104 2.202556 BFGS: 235 15:07:48 -1214.003421 2.186042 BFGS: 236 15:07:50 -1214.328263 2.169521 BFGS: 237 15:07:52 -1214.651752 2.152941 BFGS: 238 15:07:53 -1214.973832 2.136286 BFGS: 239 15:07:55 -1215.294488 2.119698 BFGS: 240 15:07:57 -1215.613747 2.103029 BFGS: 241 15:07:59 -1215.931634 2.086341 BFGS: 242 15:08:01 -1216.248174 2.069671 BFGS: 243 15:08:03 -1216.563425 2.053153 BFGS: 244 15:08:05 -1216.877757 2.036411 BFGS: 245 15:08:07 -1217.190899 2.019791 BFGS: 246 15:08:09 -1217.502568 2.003003 BFGS: 247 15:08:10 -1217.813117 1.986389 BFGS: 248 15:08:12 -1218.122241 1.969593 BFGS: 249 15:08:14 -1218.430380 1.954740 BFGS: 250 15:08:16 -1218.737236 1.937717 BFGS: 251 15:08:18 -1219.043079 1.921113 BFGS: 252 15:08:20 -1219.347514 1.904267 BFGS: 253 15:08:22 -1219.651058 1.887766 BFGS: 254 15:08:24 -1219.953242 1.870941 BFGS: 255 15:08:26 -1220.254609 1.854402 BFGS: 256 15:08:27 -1220.554722 1.837886 BFGS: 257 15:08:29 -1220.854194 1.821492 BFGS: 258 15:08:31 -1221.152179 1.804727 BFGS: 259 15:08:33 -1221.449613 1.788272 BFGS: 260 15:08:35 -1221.745862 1.771539 BFGS: 261 15:08:36 -1222.041489 1.755127 BFGS: 262 15:08:39 -1222.335985 1.738458 BFGS: 263 15:08:41 -1222.630090 1.722232 BFGS: 264 15:08:43 -1222.923463 1.705732 BFGS: 265 15:08:44 -1223.215994 1.689691 BFGS: 266 15:08:46 -1223.507801 1.673254 BFGS: 267 15:08:48 -1223.798951 1.656921 BFGS: 268 15:08:50 -1224.089387 1.640920 BFGS: 269 15:08:52 -1224.379221 1.624693 BFGS: 270 15:08:53 -1224.668364 1.608413 BFGS: 271 15:08:55 -1224.956985 1.592254 BFGS: 272 15:08:57 -1225.244990 1.576165 BFGS: 273 15:08:58 -1225.532517 1.560101 BFGS: 274 15:09:00 -1225.819501 1.544018 BFGS: 275 15:09:02 -1226.106075 1.528089 BFGS: 276 15:09:04 -1226.392120 1.512112 BFGS: 277 15:09:06 -1226.677891 1.497980 BFGS: 278 15:09:08 -1226.963384 1.482100 BFGS: 279 15:09:09 -1227.248696 1.466430 BFGS: 280 15:09:12 -1227.533552 1.450672 BFGS: 281 15:09:13 -1227.818198 1.435056 BFGS: 282 15:09:16 -1228.102646 1.419798 BFGS: 283 15:09:18 -1228.387709 1.404555 BFGS: 284 15:09:20 -1228.672284 1.389099 BFGS: 285 15:09:22 -1228.956639 1.373670 BFGS: 286 15:09:23 -1229.240845 1.358350 BFGS: 287 15:09:25 -1229.524868 1.343064 BFGS: 288 15:09:27 -1229.808801 1.327886 BFGS: 289 15:09:29 -1230.092609 1.314194 BFGS: 290 15:09:31 -1230.377151 1.299437 BFGS: 291 15:09:33 -1230.661224 1.284332 BFGS: 292 15:09:35 -1230.945400 1.269515 BFGS: 293 15:09:37 -1231.229396 1.254558 BFGS: 294 15:09:39 -1231.513585 1.239880 BFGS: 295 15:09:41 -1231.797658 1.225435 BFGS: 296 15:09:43 -1232.081935 1.211165 BFGS: 297 15:09:45 -1232.366190 1.196850 BFGS: 298 15:09:47 -1232.650818 1.182306 BFGS: 299 15:09:49 -1232.936382 1.168371 BFGS: 300 15:09:51 -1233.221675 1.154186 BFGS: 301 15:09:53 -1233.506885 1.139823 BFGS: 302 15:09:55 -1233.792409 1.125952 BFGS: 303 15:09:57 -1234.077803 1.111706 BFGS: 304 15:09:59 -1234.363530 1.098012 BFGS: 305 15:10:00 -1234.649240 1.084224 BFGS: 306 15:10:02 -1234.935306 1.070672 BFGS: 307 15:10:04 -1235.221410 1.056701 BFGS: 308 15:10:06 -1235.507787 1.042883 BFGS: 309 15:10:08 -1235.794240 1.029054 BFGS: 310 15:10:10 -1236.080917 1.015318 BFGS: 311 15:10:11 -1236.367698 1.001574 BFGS: 312 15:10:14 -1236.654739 0.988282 BFGS: 313 15:10:16 -1236.941955 0.974654 BFGS: 314 15:10:17 -1237.229368 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3.086302 BFGS: 1044 15:22:52 -1418.865902 3.108334 BFGS: 1045 15:22:53 -1418.910153 3.130226 BFGS: 1046 15:22:54 -1418.954176 3.151835 BFGS: 1047 15:22:55 -1418.997668 3.173297 BFGS: 1048 15:22:56 -1419.040831 3.193877 BFGS: 1049 15:22:56 -1419.083729 3.215004 BFGS: 1050 15:22:57 -1419.126346 3.235786 BFGS: 1051 15:22:58 -1419.168697 3.256419 BFGS: 1052 15:22:59 -1419.210762 3.276866 BFGS: 1053 15:23:00 -1419.252566 3.296969 BFGS: 1054 15:23:01 -1419.294126 3.316876 BFGS: 1055 15:23:02 -1419.335444 3.336509 BFGS: 1056 15:23:03 -1419.376533 3.355928 BFGS: 1057 15:23:03 -1419.417398 3.375100 BFGS: 1058 15:23:04 -1419.458028 3.393968 BFGS: 1059 15:23:05 -1419.498476 3.412814 BFGS: 1060 15:23:06 -1419.538724 3.431290 BFGS: 1061 15:23:07 -1419.578788 3.449614 BFGS: 1062 15:23:08 -1419.618672 3.467665 BFGS: 1063 15:23:09 -1419.658385 3.485522 BFGS: 1064 15:23:09 -1419.697933 3.503141 BFGS: 1065 15:23:10 -1419.737325 3.520554 BFGS: 1066 15:23:11 -1419.776581 3.537746 BFGS: 1067 15:23:12 -1419.815655 3.554712 BFGS: 1068 15:23:13 -1419.854618 3.571473 BFGS: 1069 15:23:14 -1419.893451 3.588046 BFGS: 1070 15:23:15 -1419.932160 3.604386 BFGS: 1071 15:23:15 -1419.970753 3.620540 BFGS: 1072 15:23:16 -1420.009234 3.636477 BFGS: 1073 15:23:17 -1420.047611 3.652223 BFGS: 1074 15:23:18 -1420.085887 3.667761 BFGS: 1075 15:23:19 -1420.124070 3.683104 BFGS: 1076 15:23:20 -1420.162163 3.698246 BFGS: 1077 15:23:20 -1420.200221 3.708988 BFGS: 1078 15:23:21 -1420.237923 3.725958 BFGS: 1079 15:23:22 -1420.275648 3.741090 BFGS: 1080 15:23:23 -1420.313320 3.755873 BFGS: 1081 15:23:24 -1420.351041 3.770332 BFGS: 1082 15:23:25 -1420.388951 3.782779 BFGS: 1083 15:23:26 -1420.426703 3.797555 BFGS: 1084 15:23:26 -1420.464352 3.811127 BFGS: 1085 15:23:27 -1420.501764 3.824992 BFGS: 1086 15:23:28 -1420.539225 3.838857 BFGS: 1087 15:23:29 -1420.576642 3.852102 BFGS: 1088 15:23:30 -1420.614071 3.865285 BFGS: 1089 15:23:31 -1420.651368 3.878270 BFGS: 1090 15:23:31 -1420.688565 3.890659 BFGS: 1091 15:23:32 -1420.725838 3.903400 BFGS: 1092 15:23:33 -1420.763072 3.915454 BFGS: 1093 15:23:34 -1420.800322 3.927651 BFGS: 1094 15:23:35 -1420.837553 3.939404 BFGS: 1095 15:23:36 -1420.874791 3.951141 BFGS: 1096 15:23:36 -1420.912023 3.962560 BFGS: 1097 15:23:37 -1420.948748 3.973631 BFGS: 1098 15:23:38 -1420.985536 3.985004 BFGS: 1099 15:23:39 -1421.022363 3.995934 BFGS: 1100 15:23:40 -1421.059246 4.006775 BFGS: 1101 15:23:41 -1421.096188 4.017384 BFGS: 1102 15:23:41 -1421.133082 4.027975 BFGS: 1103 15:23:42 -1421.170039 4.038220 BFGS: 1104 15:23:43 -1421.207089 4.048361 BFGS: 1105 15:23:44 -1421.297323 3.987125 BFGS: 1106 15:23:45 -1421.346693 3.995371 BFGS: 1107 15:23:46 -1421.396011 4.002129 BFGS: 1108 15:23:46 -1421.446515 4.011120 BFGS: 1109 15:23:47 -1421.498122 4.018870 BFGS: 1110 15:23:48 -1421.550928 4.026496 BFGS: 1111 15:23:49 -1421.604498 4.033405 BFGS: 1112 15:23:50 -1421.659018 4.040107 BFGS: 1113 15:23:51 -1421.714064 4.046260 BFGS: 1114 15:23:52 -1421.769674 4.052055 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4.118562 BFGS: 1139 15:24:13 -1423.193435 4.119626 BFGS: 1140 15:24:14 -1423.251046 4.119541 BFGS: 1141 15:24:14 -1423.307838 4.119876 BFGS: 1142 15:24:15 -1423.364453 4.119981 BFGS: 1143 15:24:16 -1423.419618 4.120196 BFGS: 1144 15:24:17 -1423.474964 4.120494 BFGS: 1145 15:24:18 -1423.530339 4.120215 BFGS: 1146 15:24:19 -1423.585220 4.120159 BFGS: 1147 15:24:19 -1423.640281 4.119606 BFGS: 1148 15:24:20 -1423.693406 4.120424 BFGS: 1149 15:24:21 -1423.747012 4.119683 BFGS: 1150 15:24:22 -1423.800856 4.119160 BFGS: 1151 15:24:23 -1423.854859 4.118465 BFGS: 1152 15:24:24 -1423.908903 4.117540 BFGS: 1153 15:24:24 -1423.962983 4.116529 BFGS: 1154 15:24:25 -1424.017043 4.115262 BFGS: 1155 15:24:26 -1424.071077 4.113873 BFGS: 1156 15:24:27 -1424.125055 4.112253 BFGS: 1157 15:24:28 -1424.178975 4.110483 BFGS: 1158 15:24:28 -1424.232881 4.108344 BFGS: 1159 15:24:29 -1424.286679 4.106235 BFGS: 1160 15:24:30 -1424.340366 4.103902 BFGS: 1161 15:24:31 -1424.394061 4.101376 BFGS: 1162 15:24:32 -1424.447750 4.098698 BFGS: 1163 15:24:33 -1424.501218 4.095505 BFGS: 1164 15:24:33 -1424.554548 4.092445 BFGS: 1165 15:24:34 -1424.607722 4.089040 BFGS: 1166 15:24:35 -1424.660753 4.085567 BFGS: 1167 15:24:36 -1424.713635 4.081859 BFGS: 1168 15:24:37 -1424.766409 4.078012 BFGS: 1169 15:24:38 -1424.819024 4.073941 BFGS: 1170 15:24:39 -1424.871502 4.069714 BFGS: 1171 15:24:40 -1424.924016 4.065569 BFGS: 1172 15:24:41 -1424.976308 4.060044 BFGS: 1173 15:24:42 -1425.027706 4.056616 BFGS: 1174 15:24:43 -1425.079335 4.051448 BFGS: 1175 15:24:44 -1425.131771 4.047219 BFGS: 1176 15:24:44 -1425.183549 4.041385 BFGS: 1177 15:24:45 -1425.235155 4.035721 BFGS: 1178 15:24:46 -1425.286580 4.029616 BFGS: 1179 15:24:47 -1425.338133 4.023375 BFGS: 1180 15:24:48 -1425.389527 4.017098 BFGS: 1181 15:24:49 -1425.440691 4.010224 BFGS: 1182 15:24:49 -1425.491591 4.003637 BFGS: 1183 15:24:50 -1425.542261 3.996603 BFGS: 1184 15:24:51 -1425.592733 3.989456 BFGS: 1185 15:24:52 -1425.643008 3.982012 BFGS: 1186 15:24:53 -1425.693096 3.974376 BFGS: 1187 15:24:53 -1425.742997 3.966480 BFGS: 1188 15:24:54 -1425.792718 3.958361 BFGS: 1189 15:24:55 -1425.842258 3.949987 BFGS: 1190 15:24:56 -1425.891620 3.941373 BFGS: 1191 15:24:56 -1425.940807 3.932500 BFGS: 1192 15:24:57 -1425.989819 3.923372 BFGS: 1193 15:24:58 -1426.038665 3.913978 BFGS: 1194 15:24:59 -1426.087510 3.904430 BFGS: 1195 15:25:00 -1426.136070 3.894176 BFGS: 1196 15:25:01 -1426.184464 3.884035 BFGS: 1197 15:25:01 -1426.232664 3.873411 BFGS: 1198 15:25:02 -1426.280699 3.862657 BFGS: 1199 15:25:03 -1426.328554 3.851510 BFGS: 1200 15:25:04 -1426.376271 3.840136 BFGS: 1201 15:25:05 -1426.423804 3.828371 BFGS: 1202 15:25:06 -1426.471180 3.816361 BFGS: 1203 15:25:07 -1426.518405 3.803992 BFGS: 1204 15:25:08 -1426.565578 3.791497 BFGS: 1205 15:25:09 -1426.612569 3.778213 BFGS: 1206 15:25:09 -1426.659586 3.765098 BFGS: 1207 15:25:10 -1426.706313 3.751125 BFGS: 1208 15:25:11 -1426.752968 3.741335 BFGS: 1209 15:25:12 -1426.798052 3.725911 BFGS: 1210 15:25:13 -1426.843678 3.710354 BFGS: 1211 15:25:14 -1426.889353 3.695615 BFGS: 1212 15:25:15 -1426.935070 3.680085 BFGS: 1213 15:25:16 -1426.980708 3.664435 BFGS: 1214 15:25:17 -1427.026384 3.648092 BFGS: 1215 15:25:18 -1427.072103 3.631325 BFGS: 1216 15:25:19 -1427.117727 3.614660 BFGS: 1217 15:25:20 -1427.163326 3.597020 BFGS: 1218 15:25:20 -1427.208919 3.579232 BFGS: 1219 15:25:21 -1427.254487 3.560739 BFGS: 1220 15:25:22 -1427.300066 3.541924 BFGS: 1221 15:25:23 -1427.345665 3.522450 BFGS: 1222 15:25:24 -1427.391276 3.502652 BFGS: 1223 15:25:25 -1427.436913 3.482210 BFGS: 1224 15:25:26 -1427.482607 3.461337 BFGS: 1225 15:25:26 -1427.528365 3.439854 BFGS: 1226 15:25:27 -1427.574234 3.417868 BFGS: 1227 15:25:28 -1427.619965 3.395733 BFGS: 1228 15:25:29 -1427.665952 3.372663 BFGS: 1229 15:25:29 -1427.712113 3.349006 BFGS: 1230 15:25:30 -1427.758491 3.324678 BFGS: 1231 15:25:31 -1427.805096 3.299708 BFGS: 1232 15:25:32 -1427.852080 3.274072 BFGS: 1233 15:25:33 -1427.899126 3.245375 BFGS: 1234 15:25:34 -1427.946657 3.218826 BFGS: 1235 15:25:34 -1427.994438 3.191322 BFGS: 1236 15:25:35 -1428.042593 3.163313 BFGS: 1237 15:25:36 -1428.091176 3.134397 BFGS: 1238 15:25:37 -1428.140216 3.104630 BFGS: 1239 15:25:38 -1428.189783 3.073994 BFGS: 1240 15:25:38 -1428.239908 3.042407 BFGS: 1241 15:25:39 -1428.290664 3.009909 BFGS: 1242 15:25:40 -1428.341718 2.976793 BFGS: 1243 15:25:41 -1428.393716 2.942293 BFGS: 1244 15:25:42 -1428.446531 2.907001 BFGS: 1245 15:25:43 -1428.500270 2.870356 BFGS: 1246 15:25:44 -1428.554988 2.832654 BFGS: 1247 15:25:45 -1428.610835 2.793274 BFGS: 1248 15:25:45 -1428.667692 2.753150 BFGS: 1249 15:25:46 -1428.725780 2.711362 BFGS: 1250 15:25:47 -1428.785159 2.668402 BFGS: 1251 15:25:48 -1428.845965 2.623801 BFGS: 1252 15:25:49 -1428.907966 2.577749 BFGS: 1253 15:25:49 -1428.971731 2.530077 BFGS: 1254 15:25:50 -1429.037378 2.480611 BFGS: 1255 15:25:51 -1429.105010 2.429122 BFGS: 1256 15:25:52 -1429.174818 2.375533 BFGS: 1257 15:25:53 -1429.246355 2.319861 BFGS: 1258 15:25:54 -1429.320859 2.261806 BFGS: 1259 15:25:55 -1429.398163 2.200912 BFGS: 1260 15:25:56 -1429.478245 2.137572 BFGS: 1261 15:25:56 -1429.561911 2.070486 BFGS: 1262 15:25:57 -1429.649407 1.999755 BFGS: 1263 15:25:58 -1429.741173 1.924630 BFGS: 1264 15:25:59 -1429.837730 1.844760 BFGS: 1265 15:26:00 -1429.939716 1.759241 BFGS: 1266 15:26:01 -1430.048000 1.667211 BFGS: 1267 15:26:01 -1430.163532 1.567246 BFGS: 1268 15:26:02 -1430.287804 1.457681 BFGS: 1269 15:26:03 -1430.422689 1.335755 BFGS: 1270 15:26:04 -1430.571274 1.197373 BFGS: 1271 15:26:05 -1430.738119 1.035203 BFGS: 1272 15:26:06 -1430.931866 0.835026 BFGS: 1273 15:26:06 -1431.086035 0.666910 BFGS: 1274 15:26:07 -1431.201702 0.619058 BFGS: 1275 15:26:08 -1431.296265 0.592323 BFGS: 1276 15:26:09 -1431.378070 0.568869 BFGS: 1277 15:26:10 -1431.451742 0.547884 BFGS: 1278 15:26:11 -1431.519830 0.528587 BFGS: 1279 15:26:11 -1431.583914 0.510681 BFGS: 1280 15:26:12 -1431.644946 0.493847 BFGS: 1281 15:26:13 -1431.703557 0.477903 BFGS: 1282 15:26:14 -1431.760153 0.462674 BFGS: 1283 15:26:15 -1431.815016 0.448057 BFGS: 1284 15:26:16 -1431.868337 0.433945 BFGS: 1285 15:26:17 -1431.920246 0.420274 BFGS: 1286 15:26:18 -1431.970833 0.407023 BFGS: 1287 15:26:19 -1432.020148 0.394046 BFGS: 1288 15:26:20 -1432.068255 0.381664 BFGS: 1289 15:26:21 -1432.115099 0.369187 BFGS: 1290 15:26:22 -1432.160826 0.356935 BFGS: 1291 15:26:22 -1432.205367 0.344860 BFGS: 1292 15:26:23 -1432.248737 0.333033 BFGS: 1293 15:26:24 -1432.290907 0.321267 BFGS: 1294 15:26:25 -1432.331896 0.309663 BFGS: 1295 15:26:26 -1432.371671 0.298136 BFGS: 1296 15:26:26 -1432.410236 0.286846 BFGS: 1297 15:26:27 -1432.447554 0.275499 BFGS: 1298 15:26:28 -1432.483632 0.264240 BFGS: 1299 15:26:29 -1432.518445 0.253029 BFGS: 1300 15:26:30 -1432.551981 0.241887 BFGS: 1301 15:26:31 -1432.584237 0.232589 BFGS: 1302 15:26:32 -1432.615458 0.221110 BFGS: 1303 15:26:33 -1432.645213 0.209991 BFGS: 1304 15:26:33 -1432.673672 0.199285 BFGS: 1305 15:26:34 -1432.700788 0.188574 BFGS: 1306 15:26:35 -1432.726531 0.177675 BFGS: 1307 15:26:36 -1432.750904 0.166617 BFGS: 1308 15:26:37 -1432.773883 0.155712 BFGS: 1309 15:26:37 -1432.795453 0.144713 BFGS: 1310 15:26:38 -1432.815610 0.133892 BFGS: 1311 15:26:39 -1432.834325 0.122926 BFGS: 1312 15:26:40 -1432.851605 0.112122 BFGS: 1313 15:26:41 -1432.867418 0.101181 BFGS: 1314 15:26:41 -1432.881761 0.090327 BFGS: 1315 15:26:42 -1432.894615 0.079562 BFGS: 1316 15:26:43 -1432.905956 0.068725 BFGS: 1317 15:26:44 -1432.915794 0.057812 BFGS: 1318 15:26:45 -1432.924099 0.050077 BFGS: 1319 15:26:45 -1432.930904 0.043023 BFGS: 1320 15:26:46 -1432.936166 0.034240 BFGS: 1321 15:26:47 -1432.939872 0.027386 BFGS: 1322 15:26:48 -1432.941991 0.017530 BFGS: 1323 15:26:48 -1432.942552 0.010414 BFGS: 1324 15:26:49 -1432.942565 0.007899 BFGS: 1325 15:26:50 -1432.942577 0.006508 BFGS: 1326 15:26:51 -1432.942595 0.002301 BFGS: 1327 15:26:52 -1432.942595 0.001019 BFGS: 1328 15:26:53 -1432.942596 0.000790 BFGS: 1329 15:26:53 -1432.942596 0.000336 BFGS: 1330 15:26:54 -1432.942596 0.000178 BFGS: 1331 15:26:55 -1432.942596 0.000097 BFGS: 1332 15:26:56 -1432.942596 0.000052 BFGS: 1333 15:26:57 -1432.942596 0.000028 BFGS: 1334 15:26:57 -1432.942596 0.000011 BFGS: 1335 15:26:58 -1432.942596 0.000004 BFGS: 1336 15:26:59 -1432.942596 0.000002 BFGS: 1337 15:27:00 -1432.942596 0.000001 BFGS: 1338 15:27:01 -1432.942596 0.000001 BFGS: 1339 15:27:02 -1432.942596 0.000001 BFGS: 1340 15:27:03 -1432.942596 0.000000 BFGS: 1341 15:27:03 -1432.942596 0.000000 BFGS: 1342 15:27:04 -1432.942596 0.000000 BFGS: 1343 15:27:05 -1432.942596 0.000000 BFGS: 1344 15:27:06 -1432.942596 0.000000 BFGS: 1345 15:27:07 -1432.942596 0.000000 BFGS: 1346 15:27:08 -1432.942596 0.000000 BFGS: 1347 15:27:08 -1432.942596 0.000000 Minimization converged after 1347 steps. Maximum force component: 1.1773554155846194e-08 eV/Angstrom Maximum stress component: 1.1032753086375133e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 8.85697179e-31 0.00000000e+00] [0.00000000e+00 1.00000000e+00 5.00000000e-01] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 3.33333333e-01 8.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 6.66666667e-01 1.66666667e-01] [0.00000000e+00 1.00000000e+00 5.59871316e-01] [1.00000000e+00 1.00000000e+00 9.40128684e-01] [6.66666667e-01 3.33333333e-01 8.93204649e-01] [6.66666667e-01 3.33333333e-01 2.73462018e-01] [3.33333333e-01 6.66666667e-01 2.26537982e-01] [3.33333333e-01 6.66666667e-01 6.06795351e-01] [0.00000000e+00 6.56747544e-17 4.40128684e-01] [0.00000000e+00 0.00000000e+00 5.98713155e-02] [6.66666667e-01 3.33333333e-01 7.73462018e-01] [6.66666667e-01 3.33333333e-01 3.93204649e-01] [3.33333333e-01 6.66666667e-01 1.06795351e-01] [3.33333333e-01 6.66666667e-01 7.26537982e-01] [0.00000000e+00 1.00000000e+00 6.15020875e-01] [1.00000000e+00 1.00000000e+00 8.84979125e-01] [6.66666667e-01 3.33333333e-01 9.48354209e-01] [6.66666667e-01 3.33333333e-01 2.18312458e-01] [3.33333333e-01 6.66666667e-01 2.81687542e-01] [3.33333333e-01 6.66666667e-01 5.51645791e-01] [0.00000000e+00 7.22129278e-17 3.84979125e-01] [0.00000000e+00 0.00000000e+00 1.15020875e-01] [6.66666667e-01 3.33333333e-01 7.18312458e-01] [6.66666667e-01 3.33333333e-01 4.48354209e-01] [3.33333333e-01 6.66666667e-01 5.16457913e-02] [3.33333333e-01 6.66666667e-01 7.81687542e-01] [6.28836827e-01 0.00000000e+00 2.50000000e-01] [1.00000000e+00 6.28836827e-01 2.50000000e-01] [3.71163173e-01 3.71163173e-01 2.50000000e-01] [2.95503494e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 9.62170160e-01 5.83333333e-01] [3.78298397e-02 7.04496506e-01 5.83333333e-01] [9.62170160e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 2.95503494e-01 9.16666667e-01] [7.04496506e-01 3.78298397e-02 9.16666667e-01] [3.71163173e-01 1.00000000e+00 7.50000000e-01] [1.00000000e+00 3.71163173e-01 7.50000000e-01] [6.28836827e-01 6.28836827e-01 7.50000000e-01] [3.78298397e-02 3.33333333e-01 8.33333333e-02] [6.66666667e-01 7.04496506e-01 8.33333333e-02] [2.95503494e-01 9.62170160e-01 8.33333333e-02] [7.04496506e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 3.78298397e-02 4.16666667e-01] [9.62170160e-01 2.95503494e-01 4.16666667e-01] [6.78117515e-01 6.28916966e-01 3.62950851e-01] [3.71083034e-01 4.92005493e-02 3.62950851e-01] [9.50799451e-01 3.21882485e-01 3.62950851e-01] [6.28916966e-01 6.78117515e-01 1.37049149e-01] [4.92005493e-02 3.71083034e-01 1.37049149e-01] [3.21882485e-01 9.50799451e-01 1.37049149e-01] [3.44784182e-01 9.62250299e-01 6.96284184e-01] [3.77497006e-02 3.82533883e-01 6.96284184e-01] [6.17466117e-01 6.55215818e-01 6.96284184e-01] [2.95583633e-01 1.14508487e-02 4.70382482e-01] [7.15867216e-01 7.04416367e-01 4.70382482e-01] [9.88549151e-01 2.84132784e-01 4.70382482e-01] [1.14508487e-02 2.95583633e-01 2.96175178e-02] [7.04416367e-01 7.15867216e-01 2.96175178e-02] [2.84132784e-01 9.88549151e-01 2.96175178e-02] [9.62250299e-01 3.44784182e-01 8.03715816e-01] [3.82533883e-01 3.77497006e-02 8.03715816e-01] [6.55215818e-01 6.17466117e-01 8.03715816e-01] [3.21882485e-01 3.71083034e-01 6.37049149e-01] [6.28916966e-01 9.50799451e-01 6.37049149e-01] [4.92005493e-02 6.78117515e-01 6.37049149e-01] [3.71083034e-01 3.21882485e-01 8.62950851e-01] [9.50799451e-01 6.28916966e-01 8.62950851e-01] [6.78117515e-01 4.92005493e-02 8.62950851e-01] [9.88549151e-01 7.04416367e-01 9.70382482e-01] [2.95583633e-01 2.84132784e-01 9.70382482e-01] [7.15867216e-01 1.14508487e-02 9.70382482e-01] [3.77497006e-02 6.55215818e-01 1.96284184e-01] [6.17466117e-01 9.62250299e-01 1.96284184e-01] [3.44784182e-01 3.82533883e-01 1.96284184e-01] [6.55215818e-01 3.77497006e-02 3.03715816e-01] [9.62250299e-01 6.17466117e-01 3.03715816e-01] [3.82533883e-01 3.44784182e-01 3.03715816e-01] [7.04416367e-01 9.88549151e-01 5.29617518e-01] [2.84132784e-01 2.95583633e-01 5.29617518e-01] [1.14508487e-02 7.15867216e-01 5.29617518e-01] [0.00000000e+00 1.00000000e+00 6.90651386e-01] [1.00000000e+00 1.00000000e+00 8.09348614e-01] [6.66666667e-01 3.33333333e-01 2.39847196e-02] [6.66666667e-01 3.33333333e-01 1.42681947e-01] [3.33333333e-01 6.66666667e-01 3.57318053e-01] [3.33333333e-01 6.66666667e-01 4.76015280e-01] [0.00000000e+00 7.73065212e-17 3.09348614e-01] [0.00000000e+00 0.00000000e+00 1.90651386e-01] [6.66666667e-01 3.33333333e-01 6.42681947e-01] [6.66666667e-01 3.33333333e-01 5.23984720e-01] [3.33333333e-01 6.66666667e-01 9.76015280e-01] [3.33333333e-01 6.66666667e-01 8.57318053e-01] [1.00000000e+00 1.00000000e+00 7.29982613e-01] [1.00000000e+00 1.00000000e+00 7.70017387e-01] [6.66666667e-01 3.33333333e-01 6.33159466e-02] [6.66666667e-01 3.33333333e-01 1.03350720e-01] [3.33333333e-01 6.66666667e-01 3.96649280e-01] [3.33333333e-01 6.66666667e-01 4.36684053e-01] [0.00000000e+00 0.00000000e+00 2.70017387e-01] [0.00000000e+00 0.00000000e+00 2.29982613e-01] [6.66666667e-01 3.33333333e-01 6.03350720e-01] [6.66666667e-01 3.33333333e-01 5.63315947e-01] [3.33333333e-01 6.66666667e-01 9.36684053e-01] [3.33333333e-01 6.66666667e-01 8.96649280e-01] [2.41121399e-01 0.00000000e+00 2.50000000e-01] [1.00000000e+00 2.41121399e-01 2.50000000e-01] [7.58878601e-01 7.58878601e-01 2.50000000e-01] [9.07788066e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 5.74454733e-01 5.83333333e-01] [4.25545267e-01 9.22119339e-02 5.83333333e-01] [5.74454733e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 9.07788066e-01 9.16666667e-01] [9.22119339e-02 4.25545267e-01 9.16666667e-01] [7.58878601e-01 1.00000000e+00 7.50000000e-01] [1.00000000e+00 7.58878601e-01 7.50000000e-01] [2.41121399e-01 2.41121399e-01 7.50000000e-01] [4.25545267e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 9.22119339e-02 8.33333333e-02] [9.07788066e-01 5.74454733e-01 8.33333333e-02] [9.22119339e-02 6.66666667e-01 4.16666667e-01] [3.33333333e-01 4.25545267e-01 4.16666667e-01] [5.74454733e-01 9.07788066e-01 4.16666667e-01] [5.16702765e-01 7.07945512e-01 3.25776342e-01] [2.92054488e-01 8.08757253e-01 3.25776342e-01] [1.91242747e-01 4.83297235e-01 3.25776342e-01] [7.07945512e-01 5.16702765e-01 1.74223658e-01] [8.08757253e-01 2.92054488e-01 1.74223658e-01] [4.83297235e-01 1.91242747e-01 1.74223658e-01] [1.83369432e-01 4.12788456e-02 6.59109675e-01] [9.58721154e-01 1.42090587e-01 6.59109675e-01] [8.57909413e-01 8.16630568e-01 6.59109675e-01] [3.74612179e-01 8.50036099e-01 5.07556992e-01] [4.75423920e-01 6.25387821e-01 5.07556992e-01] [1.49963901e-01 5.24576080e-01 5.07556992e-01] [8.50036099e-01 3.74612179e-01 9.92443008e-01] [6.25387821e-01 4.75423920e-01 9.92443008e-01] [5.24576080e-01 1.49963901e-01 9.92443008e-01] [4.12788456e-02 1.83369432e-01 8.40890325e-01] [1.42090587e-01 9.58721154e-01 8.40890325e-01] [8.16630568e-01 8.57909413e-01 8.40890325e-01] [4.83297235e-01 2.92054488e-01 6.74223658e-01] [7.07945512e-01 1.91242747e-01 6.74223658e-01] [8.08757253e-01 5.16702765e-01 6.74223658e-01] [2.92054488e-01 4.83297235e-01 8.25776342e-01] [1.91242747e-01 7.07945512e-01 8.25776342e-01] [5.16702765e-01 8.08757253e-01 8.25776342e-01] [1.49963901e-01 6.25387821e-01 7.55699160e-03] [3.74612179e-01 5.24576080e-01 7.55699160e-03] [4.75423920e-01 8.50036099e-01 7.55699160e-03] [9.58721154e-01 8.16630568e-01 1.59109675e-01] [8.57909413e-01 4.12788456e-02 1.59109675e-01] [1.83369432e-01 1.42090587e-01 1.59109675e-01] [8.16630568e-01 9.58721154e-01 3.40890325e-01] [4.12788456e-02 8.57909413e-01 3.40890325e-01] [1.42090587e-01 1.83369432e-01 3.40890325e-01] [6.25387821e-01 1.49963901e-01 4.92443008e-01] [5.24576080e-01 3.74612179e-01 4.92443008e-01] [8.50036099e-01 4.75423920e-01 4.92443008e-01] [9.68975417e-01 2.28032734e-01 2.09103984e-01] [7.71967266e-01 7.40942683e-01 2.09103984e-01] [2.59057317e-01 3.10245832e-02 2.09103984e-01] [2.28032734e-01 9.68975417e-01 2.90896016e-01] [7.40942683e-01 7.71967266e-01 2.90896016e-01] [3.10245832e-02 2.59057317e-01 2.90896016e-01] [6.35642083e-01 5.61366067e-01 5.42437317e-01] [4.38633933e-01 7.42760161e-02 5.42437317e-01] [9.25723984e-01 3.64357917e-01 5.42437317e-01] [8.94699401e-01 3.02308750e-01 6.24229349e-01] [4.07609349e-01 1.05300599e-01 6.24229349e-01] [6.97691250e-01 5.92390651e-01 6.24229349e-01] [3.02308750e-01 8.94699401e-01 8.75770651e-01] [1.05300599e-01 4.07609349e-01 8.75770651e-01] [5.92390651e-01 6.97691250e-01 8.75770651e-01] [5.61366067e-01 6.35642083e-01 9.57562683e-01] [7.42760161e-02 4.38633933e-01 9.57562683e-01] [3.64357917e-01 9.25723984e-01 9.57562683e-01] [3.10245832e-02 7.71967266e-01 7.90896016e-01] [2.28032734e-01 2.59057317e-01 7.90896016e-01] [7.40942683e-01 9.68975417e-01 7.90896016e-01] [7.71967266e-01 3.10245832e-02 7.09103984e-01] [2.59057317e-01 2.28032734e-01 7.09103984e-01] [9.68975417e-01 7.40942683e-01 7.09103984e-01] [6.97691250e-01 1.05300599e-01 1.24229349e-01] [8.94699401e-01 5.92390651e-01 1.24229349e-01] [4.07609349e-01 3.02308750e-01 1.24229349e-01] [4.38633933e-01 3.64357917e-01 4.24373172e-02] [9.25723984e-01 5.61366067e-01 4.24373172e-02] [6.35642083e-01 7.42760161e-02 4.24373172e-02] [3.64357917e-01 4.38633933e-01 4.57562683e-01] [5.61366067e-01 9.25723984e-01 4.57562683e-01] [7.42760161e-02 6.35642083e-01 4.57562683e-01] [1.05300599e-01 6.97691250e-01 3.75770651e-01] [5.92390651e-01 8.94699401e-01 3.75770651e-01] [3.02308750e-01 4.07609349e-01 3.75770651e-01]] cellpar = Cell([[8.031197150415927, 9.99027324618453e-17, -2.50855802506071e-16], [-4.015598575207964, 6.9552207550613705, -2.9818006681832044e-15], [-2.0982643324867553e-15, -2.913401079165049e-14, 55.05992180162708]]) forces = [[ 1.12631066e-29 -4.96715717e-45 9.65213772e-30] [-7.35661645e-46 -1.02145254e-44 1.93042754e-29] [ 3.67830822e-46 5.10726269e-45 -9.65213772e-30] [-5.63155329e-30 9.75413643e-30 -4.18173507e-45] [ 1.12631066e-29 1.40105529e-46 -3.51805041e-46] [-7.35661645e-46 -1.02145254e-44 1.93042754e-29] [-4.69347029e-26 -6.50829268e-25 1.22997385e-09] [ 4.68614927e-26 6.50809760e-25 -1.22997385e-09] [-4.69037293e-26 -6.50834145e-25 1.22997385e-09] [ 4.68445980e-26 6.50848776e-25 -1.22997385e-09] [-4.68896504e-26 -6.50829268e-25 1.22997385e-09] [ 4.68389665e-26 6.50878039e-25 -1.22997385e-09] [ 4.68840189e-26 6.50839022e-25 -1.22997385e-09] [-4.68445980e-26 -6.50848776e-25 1.22997385e-09] [ 4.68896504e-26 6.50829268e-25 -1.22997385e-09] [-4.68333349e-26 -6.50839022e-25 1.22997385e-09] [ 4.68840189e-26 6.50839022e-25 -1.22997385e-09] [-4.68361507e-26 -6.50839022e-25 1.22997385e-09] [-7.27928463e-26 -1.01069069e-24 1.91006125e-09] [ 7.27787674e-26 1.01067606e-24 -1.91006125e-09] [-7.28125568e-26 -1.01068094e-24 1.91006125e-09] [ 7.27618728e-26 1.01068582e-24 -1.91006125e-09] [-7.27956621e-26 -1.01069557e-24 1.91006125e-09] [ 7.27872148e-26 1.01066143e-24 -1.91006125e-09] [ 7.28097410e-26 1.01066143e-24 -1.91006125e-09] [-7.27956621e-26 -1.01068582e-24 1.91006125e-09] [ 7.28097410e-26 1.01066143e-24 -1.91006125e-09] [-7.27787674e-26 -1.01069557e-24 1.91006125e-09] [ 7.27843990e-26 1.01065656e-24 -1.91006125e-09] [-7.27937263e-26 -1.01069069e-24 1.91006125e-09] [ 3.43824628e-09 4.28475220e-26 -1.07446688e-25] [-1.71912314e-09 2.97760862e-09 -1.27646294e-24] [-1.71912314e-09 -2.97760862e-09 1.38407914e-24] [ 3.43824628e-09 4.28085055e-26 -1.07621030e-25] [-1.71912314e-09 2.97760862e-09 -1.27656187e-24] [-1.71912314e-09 -2.97760862e-09 1.38393195e-24] [ 3.43824628e-09 4.28670303e-26 -1.07452117e-25] [-1.71912314e-09 2.97760862e-09 -1.27667770e-24] [-1.71912314e-09 -2.97760862e-09 1.38389816e-24] [-3.43824628e-09 -4.27304724e-26 1.07563117e-25] [ 1.71912314e-09 -2.97760862e-09 1.27658118e-24] [ 1.71912314e-09 2.97760862e-09 -1.38396181e-24] [-3.43824628e-09 -4.27694889e-26 1.07432813e-25] [ 1.71912314e-09 -2.97760862e-09 1.27636883e-24] [ 1.71912314e-09 2.97760862e-09 -1.38399469e-24] [-3.43824628e-09 -4.26963329e-26 1.07488313e-25] [ 1.71912314e-09 -2.97760862e-09 1.27659083e-24] [ 1.71912314e-09 2.97760862e-09 -1.38395547e-24] [ 1.21985798e-11 1.56182379e-09 -6.02283988e-10] [-1.35867837e-09 -7.70347617e-10 -6.02283988e-10] [ 1.34647979e-09 -7.91476177e-10 -6.02283988e-10] [ 1.34647979e-09 7.91476177e-10 6.02283988e-10] [ 1.21985798e-11 -1.56182379e-09 6.02283988e-10] [-1.35867837e-09 7.70347617e-10 6.02283988e-10] [ 1.21985798e-11 1.56182379e-09 -6.02283988e-10] [-1.35867837e-09 -7.70347617e-10 -6.02283988e-10] [ 1.34647979e-09 -7.91476177e-10 -6.02283988e-10] [ 1.34647979e-09 7.91476177e-10 6.02283988e-10] [ 1.21985798e-11 -1.56182379e-09 6.02283988e-10] [-1.35867837e-09 7.70347617e-10 6.02283988e-10] [ 1.21985798e-11 1.56182379e-09 -6.02283988e-10] [-1.35867837e-09 -7.70347617e-10 -6.02283988e-10] [ 1.34647979e-09 -7.91476177e-10 -6.02283988e-10] [ 1.34647979e-09 7.91476177e-10 6.02283988e-10] [ 1.21985798e-11 -1.56182379e-09 6.02283988e-10] [-1.35867837e-09 7.70347617e-10 6.02283988e-10] [-1.21985798e-11 -1.56182379e-09 6.02283988e-10] [ 1.35867837e-09 7.70347617e-10 6.02283988e-10] [-1.34647979e-09 7.91476177e-10 6.02283988e-10] [-1.34647979e-09 -7.91476177e-10 -6.02283988e-10] [-1.21985798e-11 1.56182379e-09 -6.02283988e-10] [ 1.35867837e-09 -7.70347617e-10 -6.02283988e-10] [-1.21985798e-11 -1.56182379e-09 6.02283988e-10] [ 1.35867837e-09 7.70347617e-10 6.02283988e-10] [-1.34647979e-09 7.91476177e-10 6.02283988e-10] [-1.34647979e-09 -7.91476177e-10 -6.02283988e-10] [-1.21985798e-11 1.56182379e-09 -6.02283988e-10] [ 1.35867837e-09 -7.70347617e-10 -6.02283988e-10] [-1.21985798e-11 -1.56182379e-09 6.02283988e-10] [ 1.35867837e-09 7.70347617e-10 6.02283988e-10] [-1.34647979e-09 7.91476177e-10 6.02283988e-10] [-1.34647979e-09 -7.91476177e-10 -6.02283988e-10] [-1.21985798e-11 1.56182379e-09 -6.02283988e-10] [ 1.35867837e-09 -7.70347617e-10 -6.02283988e-10] [ 1.72733941e-25 2.39840318e-24 -4.53273317e-09] [-1.72746612e-25 -2.39842025e-24 4.53273317e-09] [ 1.72736757e-25 2.39840806e-24 -4.53273317e-09] [-1.72753652e-25 -2.39841781e-24 4.53273317e-09] [ 1.72748020e-25 2.39839830e-24 -4.53273317e-09] [-1.72753652e-25 -2.39841781e-24 4.53273317e-09] [-1.72691705e-25 -2.39840806e-24 4.53273317e-09] [ 1.72697336e-25 2.39847633e-24 -4.53273317e-09] [-1.72654044e-25 -2.39847938e-24 4.53273317e-09] [ 1.72722519e-25 2.39846170e-24 -4.53273317e-09] [-1.72657915e-25 -2.39847633e-24 4.53273317e-09] [ 1.72646652e-25 2.39845683e-24 -4.53273317e-09] [-4.48652807e-25 -6.22979323e-24 1.17735542e-08] [ 4.48630281e-25 6.22979323e-24 -1.17735542e-08] [-4.48664070e-25 -6.22975421e-24 1.17735542e-08] [ 4.48686596e-25 6.22979323e-24 -1.17735542e-08] [-4.48658438e-25 -6.22976397e-24 1.17735542e-08] [ 4.48664070e-25 6.22981274e-24 -1.17735542e-08] [ 4.48692228e-25 6.22978347e-24 -1.17735542e-08] [-4.48686596e-25 -6.22975421e-24 1.17735542e-08] [ 4.48652807e-25 6.22977372e-24 -1.17735542e-08] [-4.48675333e-25 -6.22979323e-24 1.17735542e-08] [ 4.48644360e-25 6.22976397e-24 -1.17735542e-08] [-4.48669701e-25 -6.22976397e-24 1.17735542e-08] [-2.48917740e-09 -3.10417387e-26 7.77933122e-26] [ 1.24458870e-09 -2.15569087e-09 9.24174903e-25] [ 1.24458870e-09 2.15569087e-09 -1.00195374e-24] [-2.48917740e-09 -3.09637056e-26 7.77498776e-26] [ 1.24458870e-09 -2.15569087e-09 9.23822600e-25] [ 1.24458870e-09 2.15569087e-09 -1.00191754e-24] [-2.48917740e-09 -3.10417387e-26 7.77884861e-26] [ 1.24458870e-09 -2.15569087e-09 9.24174903e-25] [ 1.24458870e-09 2.15569087e-09 -1.00192478e-24] [ 2.48917740e-09 3.10027222e-26 -7.77305733e-26] [-1.24458870e-09 2.15569087e-09 -9.24097686e-25] [-1.24458870e-09 -2.15569087e-09 1.00200200e-24] [ 2.48917740e-09 3.10417387e-26 -7.78270947e-26] [-1.24458870e-09 2.15569087e-09 -9.24174903e-25] [-1.24458870e-09 -2.15569087e-09 1.00196339e-24] [ 2.48917740e-09 3.10612470e-26 -7.77378124e-26] [-1.24458870e-09 2.15569087e-09 -9.24071142e-25] [-1.24458870e-09 -2.15569087e-09 1.00199235e-24] [ 1.84314924e-09 1.50621020e-10 -1.71000227e-09] [-1.05201625e-09 1.52090355e-09 -1.71000227e-09] [-7.91132989e-10 -1.67152457e-09 -1.71000227e-09] [-7.91132989e-10 1.67152457e-09 1.71000227e-09] [ 1.84314924e-09 -1.50621020e-10 1.71000227e-09] [-1.05201625e-09 -1.52090355e-09 1.71000227e-09] [ 1.84314924e-09 1.50621020e-10 -1.71000227e-09] [-1.05201625e-09 1.52090355e-09 -1.71000227e-09] [-7.91132989e-10 -1.67152457e-09 -1.71000227e-09] [-7.91132989e-10 1.67152457e-09 1.71000227e-09] [ 1.84314924e-09 -1.50621020e-10 1.71000227e-09] [-1.05201625e-09 -1.52090355e-09 1.71000227e-09] [ 1.84314924e-09 1.50621020e-10 -1.71000227e-09] [-1.05201625e-09 1.52090355e-09 -1.71000227e-09] [-7.91132989e-10 -1.67152457e-09 -1.71000227e-09] [-7.91132989e-10 1.67152457e-09 1.71000227e-09] [ 1.84314924e-09 -1.50621020e-10 1.71000227e-09] [-1.05201625e-09 -1.52090355e-09 1.71000227e-09] [-1.84314924e-09 -1.50621020e-10 1.71000227e-09] [ 1.05201625e-09 -1.52090355e-09 1.71000227e-09] [ 7.91132989e-10 1.67152457e-09 1.71000227e-09] [ 7.91132989e-10 -1.67152457e-09 -1.71000227e-09] [-1.84314924e-09 1.50621020e-10 -1.71000227e-09] [ 1.05201625e-09 1.52090355e-09 -1.71000227e-09] [-1.84314924e-09 -1.50621020e-10 1.71000227e-09] [ 1.05201625e-09 -1.52090355e-09 1.71000227e-09] [ 7.91132989e-10 1.67152457e-09 1.71000227e-09] [ 7.91132989e-10 -1.67152457e-09 -1.71000227e-09] [-1.84314924e-09 1.50621020e-10 -1.71000227e-09] [ 1.05201625e-09 1.52090355e-09 -1.71000227e-09] [-1.84314924e-09 -1.50621020e-10 1.71000227e-09] [ 1.05201625e-09 -1.52090355e-09 1.71000227e-09] [ 7.91132989e-10 1.67152457e-09 1.71000227e-09] [ 7.91132989e-10 -1.67152457e-09 -1.71000227e-09] [-1.84314924e-09 1.50621020e-10 -1.71000227e-09] [ 1.05201625e-09 1.52090355e-09 -1.71000227e-09] [-1.95967756e-09 6.81821515e-10 -1.90329561e-09] [ 3.89364029e-10 -2.03804131e-09 -1.90329561e-09] [ 1.57031353e-09 1.35621980e-09 -1.90329561e-09] [ 1.57031353e-09 -1.35621980e-09 1.90329561e-09] [-1.95967756e-09 -6.81821515e-10 1.90329561e-09] [ 3.89364029e-10 2.03804131e-09 1.90329561e-09] [-1.95967756e-09 6.81821515e-10 -1.90329561e-09] [ 3.89364029e-10 -2.03804131e-09 -1.90329561e-09] [ 1.57031353e-09 1.35621980e-09 -1.90329561e-09] [ 1.57031353e-09 -1.35621980e-09 1.90329561e-09] [-1.95967756e-09 -6.81821515e-10 1.90329561e-09] [ 3.89364029e-10 2.03804131e-09 1.90329561e-09] [-1.95967756e-09 6.81821515e-10 -1.90329561e-09] [ 3.89364029e-10 -2.03804131e-09 -1.90329561e-09] [ 1.57031353e-09 1.35621980e-09 -1.90329561e-09] [ 1.57031353e-09 -1.35621980e-09 1.90329561e-09] [-1.95967756e-09 -6.81821515e-10 1.90329561e-09] [ 3.89364029e-10 2.03804131e-09 1.90329561e-09] [ 1.95967756e-09 -6.81821515e-10 1.90329561e-09] [-3.89364029e-10 2.03804131e-09 1.90329561e-09] [-1.57031353e-09 -1.35621980e-09 1.90329561e-09] [-1.57031353e-09 1.35621980e-09 -1.90329561e-09] [ 1.95967756e-09 6.81821515e-10 -1.90329561e-09] [-3.89364029e-10 -2.03804131e-09 -1.90329561e-09] [ 1.95967756e-09 -6.81821515e-10 1.90329561e-09] [-3.89364029e-10 2.03804131e-09 1.90329561e-09] [-1.57031353e-09 -1.35621980e-09 1.90329561e-09] [-1.57031353e-09 1.35621980e-09 -1.90329561e-09] [ 1.95967756e-09 6.81821515e-10 -1.90329561e-09] [-3.89364029e-10 -2.03804131e-09 -1.90329561e-09] [ 1.95967756e-09 -6.81821515e-10 1.90329561e-09] [-3.89364029e-10 2.03804131e-09 1.90329561e-09] [-1.57031353e-09 -1.35621980e-09 1.90329561e-09] [-1.57031353e-09 1.35621980e-09 -1.90329561e-09] [ 1.95967756e-09 6.81821515e-10 -1.90329561e-09] [-3.89364029e-10 -2.03804131e-09 -1.90329561e-09]] stress = [ 6.65051904e-12 6.65051904e-12 -1.10327531e-10 -1.04939626e-25 9.92929083e-26 -1.21819098e-28] energy per atom = -7.237083819410212 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0