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 16:18:45 -955.561083 6.4406 BFGS: 1 16:18:45 -962.848086 6.3677 BFGS: 2 16:18:46 -969.672442 6.2882 BFGS: 3 16:18:46 -976.199318 6.2078 BFGS: 4 16:18:46 -982.476379 6.1257 BFGS: 5 16:18:46 -988.492225 6.0420 BFGS: 6 16:18:46 -994.210971 5.9597 BFGS: 7 16:18:47 -999.574760 5.8755 BFGS: 8 16:18:47 -1004.525591 5.7947 BFGS: 9 16:18:47 -1009.019453 5.7151 BFGS: 10 16:18:48 -1013.040713 5.6353 BFGS: 11 16:18:48 -1016.607331 5.5573 BFGS: 12 16:18:49 -1019.761735 5.4801 BFGS: 13 16:18:50 -1022.554038 5.4012 BFGS: 14 16:18:50 -1025.039039 5.3260 BFGS: 15 16:18:51 -1027.258973 5.2519 BFGS: 16 16:18:51 -1029.254166 5.1790 BFGS: 17 16:18:51 -1031.058727 5.1076 BFGS: 18 16:18:52 -1032.701374 5.0379 BFGS: 19 16:18:52 -1034.206416 4.9705 BFGS: 20 16:18:52 -1035.594561 4.9049 BFGS: 21 16:18:53 -1036.883677 4.8433 BFGS: 22 16:18:53 -1038.088409 4.7820 BFGS: 23 16:18:53 -1039.221065 4.7231 BFGS: 24 16:18:53 -1040.292465 4.6665 BFGS: 25 16:18:54 -1041.311755 4.6122 BFGS: 26 16:18:54 -1042.286768 4.5607 BFGS: 27 16:18:54 -1043.223721 4.5108 BFGS: 28 16:18:54 -1044.128237 4.4629 BFGS: 29 16:18:55 -1045.004934 4.4169 BFGS: 30 16:18:55 -1045.857744 4.3728 BFGS: 31 16:18:55 -1046.689989 4.3305 BFGS: 32 16:18:56 -1047.504558 4.2899 BFGS: 33 16:18:56 -1048.303844 4.2505 BFGS: 34 16:18:57 -1049.089835 4.2127 BFGS: 35 16:18:57 -1049.864318 4.1766 BFGS: 36 16:18:58 -1050.628978 4.1415 BFGS: 37 16:18:59 -1051.384975 4.1074 BFGS: 38 16:18:59 -1052.133499 4.0745 BFGS: 39 16:19:00 -1052.875521 4.0426 BFGS: 40 16:19:01 -1053.611990 4.0121 BFGS: 41 16:19:03 -1054.343703 3.9820 BFGS: 42 16:19:04 -1055.071351 3.9529 BFGS: 43 16:19:05 -1055.795469 3.9246 BFGS: 44 16:19:05 -1056.516619 3.8972 BFGS: 45 16:19:06 -1057.235277 3.8704 BFGS: 46 16:19:06 -1057.951921 3.8457 BFGS: 47 16:19:07 -1058.667221 3.8201 BFGS: 48 16:19:08 -1059.381360 3.7962 BFGS: 49 16:19:09 -1060.094662 3.7721 BFGS: 50 16:19:10 -1060.807339 3.7487 BFGS: 51 16:19:10 -1061.519710 3.7258 BFGS: 52 16:19:11 -1062.232055 3.7079 BFGS: 53 16:19:11 -1062.944641 3.6984 BFGS: 54 16:19:12 -1063.657718 3.6894 BFGS: 55 16:19:12 -1064.371576 3.6812 BFGS: 56 16:19:13 -1065.086417 3.6733 BFGS: 57 16:19:13 -1065.802403 3.6658 BFGS: 58 16:19:15 -1066.519723 3.6592 BFGS: 59 16:19:16 -1067.238613 3.6526 BFGS: 60 16:19:17 -1067.959084 3.6465 BFGS: 61 16:19:17 -1068.680617 3.6408 BFGS: 62 16:19:18 -1069.402715 3.6354 BFGS: 63 16:19:19 -1070.125294 3.6303 BFGS: 64 16:19:20 -1070.847109 3.6254 BFGS: 65 16:19:21 -1071.570308 3.6210 BFGS: 66 16:19:22 -1072.296287 3.6172 BFGS: 67 16:19:23 -1073.027056 3.6142 BFGS: 68 16:19:23 -1073.764972 3.6122 BFGS: 69 16:19:24 -1074.512988 3.6116 BFGS: 70 16:19:25 -1075.274498 3.6127 BFGS: 71 16:19:26 -1076.053466 3.6157 BFGS: 72 16:19:27 -1076.854237 3.6210 BFGS: 73 16:19:27 -1077.681474 3.6290 BFGS: 74 16:19:28 -1078.539659 3.6395 BFGS: 75 16:19:28 -1079.433329 3.6532 BFGS: 76 16:19:29 -1080.366342 3.6695 BFGS: 77 16:19:30 -1081.342280 3.6884 BFGS: 78 16:19:31 -1082.364039 3.7099 BFGS: 79 16:19:32 -1083.435119 3.7336 BFGS: 80 16:19:33 -1084.559211 3.7598 BFGS: 81 16:19:34 -1085.740902 3.7885 BFGS: 82 16:19:35 -1086.985980 3.8190 BFGS: 83 16:19:35 -1088.302222 3.8517 BFGS: 84 16:19:36 -1089.698930 3.8864 BFGS: 85 16:19:37 -1091.187713 3.9235 BFGS: 86 16:19:37 -1092.782960 3.9629 BFGS: 87 16:19:38 -1094.501446 4.0049 BFGS: 88 16:19:38 -1096.364557 4.0491 BFGS: 89 16:19:39 -1098.398071 4.0968 BFGS: 90 16:19:40 -1100.634232 4.1478 BFGS: 91 16:19:40 -1103.109737 4.2021 BFGS: 92 16:19:41 -1105.870094 4.2600 BFGS: 93 16:19:42 -1108.970499 4.3216 BFGS: 94 16:19:42 -1112.477606 4.3865 BFGS: 95 16:19:43 -1116.471124 4.4544 BFGS: 96 16:19:44 -1121.044134 4.5226 BFGS: 97 16:19:45 -1126.305456 4.5878 BFGS: 98 16:19:46 -1132.355670 4.6401 BFGS: 99 16:19:47 -1139.222981 4.6567 BFGS: 100 16:19:47 -1145.601530 4.5996 BFGS: 101 16:19:48 -1148.742881 4.5223 BFGS: 102 16:19:48 -1150.427963 4.4676 BFGS: 103 16:19:49 -1151.633752 4.4264 BFGS: 104 16:19:50 -1152.641907 4.3923 BFGS: 105 16:19:51 -1153.547175 4.3621 BFGS: 106 16:19:51 -1154.390747 4.3346 BFGS: 107 16:19:52 -1155.192375 4.3087 BFGS: 108 16:19:52 -1155.963860 4.2849 BFGS: 109 16:19:53 -1156.711467 4.2615 BFGS: 110 16:19:53 -1157.439331 4.2402 BFGS: 111 16:19:53 -1158.151396 4.2186 BFGS: 112 16:19:54 -1158.848531 4.1975 BFGS: 113 16:19:54 -1159.532692 4.1768 BFGS: 114 16:19:55 -1160.205143 4.1566 BFGS: 115 16:19:55 -1160.867098 4.1367 BFGS: 116 16:19:55 -1161.519463 4.1178 BFGS: 117 16:19:56 -1162.161330 4.0987 BFGS: 118 16:19:57 -1162.794871 4.0798 BFGS: 119 16:19:57 -1163.420869 4.0611 BFGS: 120 16:19:58 -1164.039164 4.0426 BFGS: 121 16:19:58 -1164.650477 4.0254 BFGS: 122 16:19:59 -1165.253300 4.0074 BFGS: 123 16:19:59 -1165.850250 3.9894 BFGS: 124 16:20:00 -1166.441394 3.9716 BFGS: 125 16:20:00 -1167.026643 3.9539 BFGS: 126 16:20:01 -1167.606249 3.9363 BFGS: 127 16:20:01 -1168.180308 3.9189 BFGS: 128 16:20:02 -1168.749061 3.9015 BFGS: 129 16:20:02 -1169.312654 3.8843 BFGS: 130 16:20:03 -1169.871287 3.8672 BFGS: 131 16:20:03 -1170.425127 3.8501 BFGS: 132 16:20:04 -1170.974337 3.8331 BFGS: 133 16:20:04 -1171.519063 3.8162 BFGS: 134 16:20:05 -1172.059451 3.7993 BFGS: 135 16:20:05 -1172.595634 3.7825 BFGS: 136 16:20:06 -1173.127743 3.7658 BFGS: 137 16:20:06 -1173.655897 3.7491 BFGS: 138 16:20:07 -1174.180211 3.7325 BFGS: 139 16:20:07 -1174.700793 3.7159 BFGS: 140 16:20:08 -1175.217746 3.6994 BFGS: 141 16:20:08 -1175.731167 3.6829 BFGS: 142 16:20:08 -1176.241148 3.6665 BFGS: 143 16:20:09 -1176.747776 3.6501 BFGS: 144 16:20:09 -1177.251171 3.6342 BFGS: 145 16:20:10 -1177.751346 3.6179 BFGS: 146 16:20:10 -1178.248425 3.6016 BFGS: 147 16:20:10 -1178.742460 3.5854 BFGS: 148 16:20:11 -1179.233608 3.5704 BFGS: 149 16:20:11 -1179.721415 3.5543 BFGS: 150 16:20:12 -1180.206433 3.5383 BFGS: 151 16:20:12 -1180.688930 3.5222 BFGS: 152 16:20:13 -1181.168750 3.5062 BFGS: 153 16:20:13 -1181.646006 3.4902 BFGS: 154 16:20:14 -1182.120674 3.4742 BFGS: 155 16:20:14 -1182.592780 3.4583 BFGS: 156 16:20:15 -1183.062361 3.4423 BFGS: 157 16:20:15 -1183.529469 3.4264 BFGS: 158 16:20:15 -1183.994133 3.4105 BFGS: 159 16:20:16 -1184.456398 3.3946 BFGS: 160 16:20:16 -1184.916294 3.3787 BFGS: 161 16:20:16 -1185.373860 3.3629 BFGS: 162 16:20:17 -1185.829126 3.3471 BFGS: 163 16:20:17 -1186.282143 3.3313 BFGS: 164 16:20:18 -1186.732957 3.3155 BFGS: 165 16:20:18 -1187.181588 3.2998 BFGS: 166 16:20:19 -1187.628026 3.2844 BFGS: 167 16:20:19 -1188.072118 3.2687 BFGS: 168 16:20:20 -1188.514201 3.2530 BFGS: 169 16:20:20 -1188.954233 3.2372 BFGS: 170 16:20:20 -1189.392207 3.2215 BFGS: 171 16:20:21 -1189.828145 3.2058 BFGS: 172 16:20:21 -1190.262077 3.1902 BFGS: 173 16:20:22 -1190.693956 3.1745 BFGS: 174 16:20:22 -1191.123854 3.1589 BFGS: 175 16:20:23 -1191.551790 3.1432 BFGS: 176 16:20:23 -1191.977785 3.1275 BFGS: 177 16:20:23 -1192.401841 3.1118 BFGS: 178 16:20:24 -1192.823982 3.0962 BFGS: 179 16:20:24 -1193.244211 3.0805 BFGS: 180 16:20:24 -1193.662549 3.0648 BFGS: 181 16:20:25 -1194.079003 3.0491 BFGS: 182 16:20:25 -1194.493588 3.0335 BFGS: 183 16:20:25 -1194.906313 3.0178 BFGS: 184 16:20:26 -1195.317192 3.0021 BFGS: 185 16:20:26 -1195.726232 2.9864 BFGS: 186 16:20:26 -1196.133445 2.9707 BFGS: 187 16:20:27 -1196.538862 2.9551 BFGS: 188 16:20:27 -1196.942443 2.9398 BFGS: 189 16:20:28 -1197.344259 2.9241 BFGS: 190 16:20:28 -1197.744329 2.9084 BFGS: 191 16:20:29 -1198.142634 2.8927 BFGS: 192 16:20:29 -1198.539175 2.8769 BFGS: 193 16:20:29 -1198.933968 2.8612 BFGS: 194 16:20:30 -1199.326982 2.8455 BFGS: 195 16:20:30 -1199.718273 2.8299 BFGS: 196 16:20:30 -1200.108031 2.8141 BFGS: 197 16:20:30 -1200.495974 2.7983 BFGS: 198 16:20:31 -1200.882149 2.7828 BFGS: 199 16:20:31 -1201.266735 2.7669 BFGS: 200 16:20:31 -1201.649490 2.7510 BFGS: 201 16:20:32 -1202.030643 2.7369 BFGS: 202 16:20:32 -1202.409429 2.7212 BFGS: 203 16:20:32 -1202.787156 2.7052 BFGS: 204 16:20:32 -1203.163137 2.6896 BFGS: 205 16:20:33 -1203.537307 2.6736 BFGS: 206 16:20:33 -1203.909838 2.6576 BFGS: 207 16:20:33 -1204.280718 2.6420 BFGS: 208 16:20:33 -1204.649834 2.6260 BFGS: 209 16:20:33 -1205.017339 2.6099 BFGS: 210 16:20:33 -1205.383179 2.5939 BFGS: 211 16:20:34 -1205.747369 2.5778 BFGS: 212 16:20:34 -1206.109892 2.5623 BFGS: 213 16:20:34 -1206.470294 2.5462 BFGS: 214 16:20:34 -1206.829287 2.5300 BFGS: 215 16:20:34 -1207.186734 2.5138 BFGS: 216 16:20:34 -1207.542591 2.4976 BFGS: 217 16:20:35 -1207.896847 2.4814 BFGS: 218 16:20:35 -1208.249495 2.4651 BFGS: 219 16:20:35 -1208.600531 2.4489 BFGS: 220 16:20:35 -1208.949962 2.4326 BFGS: 221 16:20:35 -1209.297794 2.4162 BFGS: 222 16:20:36 -1209.644026 2.3999 BFGS: 223 16:20:36 -1209.988667 2.3835 BFGS: 224 16:20:36 -1210.331722 2.3671 BFGS: 225 16:20:36 -1210.673211 2.3512 BFGS: 226 16:20:37 -1211.013028 2.3347 BFGS: 227 16:20:37 -1211.351367 2.3183 BFGS: 228 16:20:37 -1211.688156 2.3019 BFGS: 229 16:20:37 -1212.023433 2.2854 BFGS: 230 16:20:37 -1212.357168 2.2688 BFGS: 231 16:20:37 -1212.689406 2.2523 BFGS: 232 16:20:38 -1213.020123 2.2357 BFGS: 233 16:20:38 -1213.349362 2.2192 BFGS: 234 16:20:38 -1213.677104 2.2026 BFGS: 235 16:20:38 -1214.003421 2.1860 BFGS: 236 16:20:38 -1214.328263 2.1695 BFGS: 237 16:20:38 -1214.651752 2.1529 BFGS: 238 16:20:38 -1214.973832 2.1363 BFGS: 239 16:20:39 -1215.294488 2.1197 BFGS: 240 16:20:39 -1215.613747 2.1030 BFGS: 241 16:20:39 -1215.931634 2.0863 BFGS: 242 16:20:39 -1216.248174 2.0697 BFGS: 243 16:20:39 -1216.563425 2.0532 BFGS: 244 16:20:40 -1216.877757 2.0364 BFGS: 245 16:20:40 -1217.190899 2.0198 BFGS: 246 16:20:40 -1217.502568 2.0030 BFGS: 247 16:20:40 -1217.813117 1.9864 BFGS: 248 16:20:40 -1218.122241 1.9696 BFGS: 249 16:20:41 -1218.430380 1.9547 BFGS: 250 16:20:41 -1218.737236 1.9377 BFGS: 251 16:20:41 -1219.043079 1.9211 BFGS: 252 16:20:41 -1219.347514 1.9043 BFGS: 253 16:20:42 -1219.651058 1.8878 BFGS: 254 16:20:42 -1219.953242 1.8709 BFGS: 255 16:20:42 -1220.254609 1.8544 BFGS: 256 16:20:42 -1220.554722 1.8379 BFGS: 257 16:20:43 -1220.854194 1.8215 BFGS: 258 16:20:43 -1221.152179 1.8047 BFGS: 259 16:20:43 -1221.449613 1.7883 BFGS: 260 16:20:43 -1221.745862 1.7715 BFGS: 261 16:20:43 -1222.041489 1.7551 BFGS: 262 16:20:44 -1222.335985 1.7385 BFGS: 263 16:20:44 -1222.630090 1.7222 BFGS: 264 16:20:44 -1222.923463 1.7057 BFGS: 265 16:20:44 -1223.215994 1.6897 BFGS: 266 16:20:44 -1223.507801 1.6733 BFGS: 267 16:20:45 -1223.798951 1.6569 BFGS: 268 16:20:45 -1224.089387 1.6409 BFGS: 269 16:20:45 -1224.379221 1.6247 BFGS: 270 16:20:45 -1224.668364 1.6084 BFGS: 271 16:20:45 -1224.956985 1.5923 BFGS: 272 16:20:46 -1225.244990 1.5762 BFGS: 273 16:20:46 -1225.532517 1.5601 BFGS: 274 16:20:46 -1225.819501 1.5440 BFGS: 275 16:20:46 -1226.106075 1.5281 BFGS: 276 16:20:46 -1226.392120 1.5121 BFGS: 277 16:20:46 -1226.677891 1.4980 BFGS: 278 16:20:47 -1226.963384 1.4821 BFGS: 279 16:20:47 -1227.248696 1.4664 BFGS: 280 16:20:47 -1227.533552 1.4507 BFGS: 281 16:20:47 -1227.818198 1.4351 BFGS: 282 16:20:47 -1228.102646 1.4198 BFGS: 283 16:20:47 -1228.387709 1.4046 BFGS: 284 16:20:47 -1228.672284 1.3891 BFGS: 285 16:20:48 -1228.956639 1.3737 BFGS: 286 16:20:48 -1229.240845 1.3583 BFGS: 287 16:20:48 -1229.524868 1.3431 BFGS: 288 16:20:48 -1229.808801 1.3279 BFGS: 289 16:20:48 -1230.092609 1.3142 BFGS: 290 16:20:48 -1230.377151 1.2994 BFGS: 291 16:20:49 -1230.661224 1.2843 BFGS: 292 16:20:49 -1230.945400 1.2695 BFGS: 293 16:20:49 -1231.229396 1.2546 BFGS: 294 16:20:49 -1231.513585 1.2399 BFGS: 295 16:20:49 -1231.797658 1.2254 BFGS: 296 16:20:49 -1232.081935 1.2112 BFGS: 297 16:20:49 -1232.366190 1.1969 BFGS: 298 16:20:50 -1232.650818 1.1823 BFGS: 299 16:20:50 -1232.936382 1.1684 BFGS: 300 16:20:50 -1233.221675 1.1542 BFGS: 301 16:20:50 -1233.506885 1.1398 BFGS: 302 16:20:50 -1233.792409 1.1260 BFGS: 303 16:20:50 -1234.077803 1.1117 BFGS: 304 16:20:50 -1234.363530 1.0980 BFGS: 305 16:20:51 -1234.649240 1.0842 BFGS: 306 16:20:51 -1234.935306 1.0707 BFGS: 307 16:20:51 -1235.221410 1.0567 BFGS: 308 16:20:51 -1235.507787 1.0429 BFGS: 309 16:20:51 -1235.794240 1.0291 BFGS: 310 16:20:51 -1236.080917 1.0153 BFGS: 311 16:20:51 -1236.367698 1.0016 BFGS: 312 16:20:51 -1236.654739 0.9883 BFGS: 313 16:20:52 -1236.941955 0.9747 BFGS: 314 16:20:52 -1237.229368 0.9611 BFGS: 315 16:20:52 -1237.517064 0.9466 BFGS: 316 16:20:52 -1237.805333 0.9331 BFGS: 317 16:20:52 -1238.093799 0.9196 BFGS: 318 16:20:52 -1238.382354 0.9065 BFGS: 319 16:20:52 -1238.670940 0.8931 BFGS: 320 16:20:52 -1238.959666 0.8796 BFGS: 321 16:20:53 -1239.248529 0.8662 BFGS: 322 16:20:53 -1239.537504 0.8529 BFGS: 323 16:20:53 -1239.826605 0.8395 BFGS: 324 16:20:53 -1240.115814 0.8261 BFGS: 325 16:20:53 -1240.405141 0.8127 BFGS: 326 16:20:53 -1240.694675 0.8001 BFGS: 327 16:20:53 -1240.984922 0.7867 BFGS: 328 16:20:54 -1241.275275 0.7739 BFGS: 329 16:20:54 -1241.565648 0.7605 BFGS: 330 16:20:54 -1241.856394 0.7471 BFGS: 331 16:20:54 -1242.147093 0.7336 BFGS: 332 16:20:54 -1242.437910 0.7223 BFGS: 333 16:20:54 -1242.727984 0.7086 BFGS: 334 16:20:54 -1243.018521 0.6951 BFGS: 335 16:20:55 -1243.309163 0.6874 BFGS: 336 16:20:55 -1243.599927 0.6894 BFGS: 337 16:20:55 -1243.890714 0.6912 BFGS: 338 16:20:55 -1244.181568 0.6931 BFGS: 339 16:20:55 -1244.472405 0.6947 BFGS: 340 16:20:55 -1244.763304 0.6965 BFGS: 341 16:20:55 -1245.054232 0.6982 BFGS: 342 16:20:55 -1245.345208 0.6999 BFGS: 343 16:20:56 -1245.636229 0.7015 BFGS: 344 16:20:56 -1245.927316 0.7031 BFGS: 345 16:20:56 -1246.218463 0.7047 BFGS: 346 16:20:56 -1246.509965 0.7063 BFGS: 347 16:20:56 -1246.802511 0.7077 BFGS: 348 16:20:56 -1247.095234 0.7093 BFGS: 349 16:20:56 -1247.388710 0.7123 BFGS: 350 16:20:57 -1247.683932 0.7142 BFGS: 351 16:20:57 -1247.979240 0.7150 BFGS: 352 16:20:57 -1248.276770 0.7187 BFGS: 353 16:20:57 -1248.573765 0.7187 BFGS: 354 16:20:57 -1248.871483 0.7211 BFGS: 355 16:20:57 -1249.169593 0.7221 BFGS: 356 16:20:57 -1249.468514 0.7240 BFGS: 357 16:20:57 -1249.768316 0.7260 BFGS: 358 16:20:58 -1250.068895 0.7276 BFGS: 359 16:20:58 -1250.369980 0.7293 BFGS: 360 16:20:58 -1250.670026 0.7308 BFGS: 361 16:20:58 -1250.968934 0.7326 BFGS: 362 16:20:58 -1251.267054 0.7344 BFGS: 363 16:20:58 -1251.564402 0.7363 BFGS: 364 16:20:58 -1251.861077 0.7382 BFGS: 365 16:20:58 -1252.157184 0.7402 BFGS: 366 16:20:59 -1252.452824 0.7423 BFGS: 367 16:20:59 -1252.748029 0.7444 BFGS: 368 16:20:59 -1253.043297 0.7466 BFGS: 369 16:20:59 -1253.338913 0.7489 BFGS: 370 16:20:59 -1253.635158 0.7497 BFGS: 371 16:20:59 -1253.932033 0.7529 BFGS: 372 16:20:59 -1254.229968 0.7551 BFGS: 373 16:20:59 -1254.529125 0.7579 BFGS: 374 16:21:00 -1254.829375 0.7607 BFGS: 375 16:21:00 -1255.130766 0.7725 BFGS: 376 16:21:00 -1255.433574 0.7910 BFGS: 377 16:21:00 -1255.737921 0.8101 BFGS: 378 16:21:00 -1256.043884 0.8296 BFGS: 379 16:21:00 -1256.351598 0.8497 BFGS: 380 16:21:00 -1256.660099 0.8703 BFGS: 381 16:21:00 -1256.968824 0.8914 BFGS: 382 16:21:01 -1257.278198 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2.1918 BFGS: 922 16:22:12 -1405.474190 2.1975 BFGS: 923 16:22:12 -1405.575876 2.2032 BFGS: 924 16:22:12 -1405.677999 2.2088 BFGS: 925 16:22:12 -1405.783490 2.2147 BFGS: 926 16:22:13 -1405.889957 2.2204 BFGS: 927 16:22:13 -1405.997590 2.2261 BFGS: 928 16:22:13 -1406.106620 2.2317 BFGS: 929 16:22:13 -1406.217318 2.2372 BFGS: 930 16:22:13 -1406.330003 2.2426 BFGS: 931 16:22:13 -1406.445046 2.2480 BFGS: 932 16:22:13 -1406.562876 2.2532 BFGS: 933 16:22:14 -1406.683983 2.2582 BFGS: 934 16:22:14 -1406.808921 2.2631 BFGS: 935 16:22:14 -1406.938308 2.2680 BFGS: 936 16:22:14 -1407.072654 2.2725 BFGS: 937 16:22:14 -1407.212734 2.2767 BFGS: 938 16:22:14 -1407.359282 2.2805 BFGS: 939 16:22:14 -1407.512866 2.2839 BFGS: 940 16:22:14 -1407.673874 2.2868 BFGS: 941 16:22:15 -1407.842442 2.2898 BFGS: 942 16:22:15 -1408.018110 2.2918 BFGS: 943 16:22:15 -1408.200465 2.2935 BFGS: 944 16:22:15 -1408.388485 2.2949 BFGS: 945 16:22:15 -1408.580806 2.2961 BFGS: 946 16:22:15 -1408.775937 2.2971 BFGS: 947 16:22:15 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2.2312 BFGS: 999 16:22:22 -1416.153728 2.2280 BFGS: 1000 16:22:22 -1416.238244 2.2247 BFGS: 1001 16:22:22 -1416.321444 2.2251 BFGS: 1002 16:22:23 -1416.402624 2.2222 BFGS: 1003 16:22:23 -1416.482602 2.2190 BFGS: 1004 16:22:23 -1416.561240 2.2158 BFGS: 1005 16:22:23 -1416.638475 2.2124 BFGS: 1006 16:22:23 -1416.714321 2.2090 BFGS: 1007 16:22:23 -1416.788793 2.2056 BFGS: 1008 16:22:23 -1416.861919 2.2022 BFGS: 1009 16:22:23 -1416.933732 2.1988 BFGS: 1010 16:22:24 -1417.004266 2.2119 BFGS: 1011 16:22:24 -1417.073553 2.2425 BFGS: 1012 16:22:24 -1417.141626 2.2729 BFGS: 1013 16:22:24 -1417.208522 2.3022 BFGS: 1014 16:22:24 -1417.274208 2.3323 BFGS: 1015 16:22:24 -1417.338836 2.3622 BFGS: 1016 16:22:24 -1417.402393 2.3915 BFGS: 1017 16:22:25 -1417.464910 2.4206 BFGS: 1018 16:22:25 -1417.526516 2.4494 BFGS: 1019 16:22:25 -1417.587116 2.4766 BFGS: 1020 16:22:25 -1417.646683 2.5058 BFGS: 1021 16:22:25 -1417.705527 2.5340 BFGS: 1022 16:22:25 -1417.763527 2.5618 BFGS: 1023 16:22:25 -1417.820693 2.5896 BFGS: 1024 16:22:25 -1417.877023 2.6169 BFGS: 1025 16:22:26 -1417.932542 2.6440 BFGS: 1026 16:22:26 -1417.987272 2.6709 BFGS: 1027 16:22:26 -1418.041241 2.6974 BFGS: 1028 16:22:26 -1418.094476 2.7237 BFGS: 1029 16:22:26 -1418.147003 2.7497 BFGS: 1030 16:22:26 -1418.198848 2.7754 BFGS: 1031 16:22:26 -1418.250037 2.8008 BFGS: 1032 16:22:26 -1418.300593 2.8260 BFGS: 1033 16:22:27 -1418.350542 2.8508 BFGS: 1034 16:22:27 -1418.399906 2.8755 BFGS: 1035 16:22:27 -1418.448716 2.8998 BFGS: 1036 16:22:27 -1418.496990 2.9239 BFGS: 1037 16:22:27 -1418.544740 2.9478 BFGS: 1038 16:22:27 -1418.591991 2.9715 BFGS: 1039 16:22:27 -1418.638759 2.9948 BFGS: 1040 16:22:28 -1418.685066 3.0180 BFGS: 1041 16:22:28 -1418.730945 3.0416 BFGS: 1042 16:22:28 -1418.776303 3.0639 BFGS: 1043 16:22:28 -1418.821292 3.0863 BFGS: 1044 16:22:28 -1418.865902 3.1083 BFGS: 1045 16:22:28 -1418.910153 3.1302 BFGS: 1046 16:22:28 -1418.954176 3.1518 BFGS: 1047 16:22:28 -1418.997668 3.1733 BFGS: 1048 16:22:29 -1419.040831 3.1939 BFGS: 1049 16:22:29 -1419.083729 3.2150 BFGS: 1050 16:22:29 -1419.126346 3.2358 BFGS: 1051 16:22:29 -1419.168697 3.2564 BFGS: 1052 16:22:29 -1419.210762 3.2769 BFGS: 1053 16:22:29 -1419.252566 3.2970 BFGS: 1054 16:22:29 -1419.294126 3.3169 BFGS: 1055 16:22:30 -1419.335444 3.3365 BFGS: 1056 16:22:30 -1419.376533 3.3559 BFGS: 1057 16:22:30 -1419.417398 3.3751 BFGS: 1058 16:22:30 -1419.458028 3.3940 BFGS: 1059 16:22:30 -1419.498476 3.4128 BFGS: 1060 16:22:30 -1419.538724 3.4313 BFGS: 1061 16:22:30 -1419.578788 3.4496 BFGS: 1062 16:22:30 -1419.618672 3.4677 BFGS: 1063 16:22:31 -1419.658385 3.4855 BFGS: 1064 16:22:31 -1419.697933 3.5031 BFGS: 1065 16:22:31 -1419.737325 3.5206 BFGS: 1066 16:22:31 -1419.776581 3.5377 BFGS: 1067 16:22:31 -1419.815655 3.5547 BFGS: 1068 16:22:31 -1419.854618 3.5715 BFGS: 1069 16:22:31 -1419.893451 3.5880 BFGS: 1070 16:22:32 -1419.932160 3.6044 BFGS: 1071 16:22:32 -1419.970753 3.6205 BFGS: 1072 16:22:32 -1420.009234 3.6365 BFGS: 1073 16:22:32 -1420.047611 3.6522 BFGS: 1074 16:22:32 -1420.085887 3.6678 BFGS: 1075 16:22:32 -1420.124070 3.6831 BFGS: 1076 16:22:32 -1420.162163 3.6982 BFGS: 1077 16:22:32 -1420.200221 3.7090 BFGS: 1078 16:22:33 -1420.237923 3.7260 BFGS: 1079 16:22:33 -1420.275648 3.7411 BFGS: 1080 16:22:33 -1420.313320 3.7559 BFGS: 1081 16:22:33 -1420.351041 3.7703 BFGS: 1082 16:22:33 -1420.388951 3.7828 BFGS: 1083 16:22:33 -1420.426703 3.7976 BFGS: 1084 16:22:33 -1420.464352 3.8111 BFGS: 1085 16:22:33 -1420.501764 3.8250 BFGS: 1086 16:22:34 -1420.539225 3.8389 BFGS: 1087 16:22:34 -1420.576642 3.8521 BFGS: 1088 16:22:34 -1420.614071 3.8653 BFGS: 1089 16:22:34 -1420.651368 3.8783 BFGS: 1090 16:22:34 -1420.688565 3.8907 BFGS: 1091 16:22:34 -1420.725838 3.9034 BFGS: 1092 16:22:34 -1420.763072 3.9155 BFGS: 1093 16:22:35 -1420.800322 3.9277 BFGS: 1094 16:22:35 -1420.837553 3.9394 BFGS: 1095 16:22:35 -1420.874791 3.9511 BFGS: 1096 16:22:35 -1420.912023 3.9626 BFGS: 1097 16:22:35 -1420.948748 3.9736 BFGS: 1098 16:22:35 -1420.985536 3.9850 BFGS: 1099 16:22:35 -1421.022363 3.9959 BFGS: 1100 16:22:35 -1421.059246 4.0068 BFGS: 1101 16:22:36 -1421.096188 4.0174 BFGS: 1102 16:22:36 -1421.133082 4.0280 BFGS: 1103 16:22:36 -1421.170039 4.0382 BFGS: 1104 16:22:36 -1421.207089 4.0484 BFGS: 1105 16:22:36 -1421.297323 3.9871 BFGS: 1106 16:22:36 -1421.346693 3.9954 BFGS: 1107 16:22:36 -1421.396011 4.0021 BFGS: 1108 16:22:37 -1421.446515 4.0111 BFGS: 1109 16:22:37 -1421.498122 4.0189 BFGS: 1110 16:22:37 -1421.550928 4.0265 BFGS: 1111 16:22:37 -1421.604498 4.0334 BFGS: 1112 16:22:37 -1421.659018 4.0401 BFGS: 1113 16:22:37 -1421.714064 4.0463 BFGS: 1114 16:22:37 -1421.769674 4.0521 BFGS: 1115 16:22:37 -1421.825719 4.0575 BFGS: 1116 16:22:38 -1421.882132 4.0626 BFGS: 1117 16:22:38 -1421.938850 4.0674 BFGS: 1118 16:22:38 -1421.995810 4.0719 BFGS: 1119 16:22:38 -1422.052961 4.0761 BFGS: 1120 16:22:38 -1422.110256 4.0800 BFGS: 1121 16:22:38 -1422.167656 4.0837 BFGS: 1122 16:22:38 -1422.225125 4.0872 BFGS: 1123 16:22:39 -1422.282632 4.0904 BFGS: 1124 16:22:39 -1422.340159 4.0935 BFGS: 1125 16:22:39 -1422.397389 4.0963 BFGS: 1126 16:22:39 -1422.454687 4.0991 BFGS: 1127 16:22:39 -1422.511997 4.1015 BFGS: 1128 16:22:39 -1422.569271 4.1039 BFGS: 1129 16:22:39 -1422.626499 4.1060 BFGS: 1130 16:22:39 -1422.683659 4.1080 BFGS: 1131 16:22:40 -1422.740756 4.1099 BFGS: 1132 16:22:40 -1422.798055 4.1113 BFGS: 1133 16:22:40 -1422.855072 4.1130 BFGS: 1134 16:22:40 -1422.911417 4.1144 BFGS: 1135 16:22:40 -1422.967941 4.1157 BFGS: 1136 16:22:40 -1423.024422 4.1168 BFGS: 1137 16:22:40 -1423.080814 4.1177 BFGS: 1138 16:22:40 -1423.137131 4.1186 BFGS: 1139 16:22:41 -1423.193435 4.1196 BFGS: 1140 16:22:41 -1423.251046 4.1195 BFGS: 1141 16:22:41 -1423.307838 4.1199 BFGS: 1142 16:22:41 -1423.364453 4.1200 BFGS: 1143 16:22:41 -1423.419618 4.1202 BFGS: 1144 16:22:41 -1423.474964 4.1205 BFGS: 1145 16:22:41 -1423.530339 4.1202 BFGS: 1146 16:22:41 -1423.585220 4.1202 BFGS: 1147 16:22:42 -1423.640281 4.1196 BFGS: 1148 16:22:42 -1423.693406 4.1204 BFGS: 1149 16:22:42 -1423.747012 4.1197 BFGS: 1150 16:22:42 -1423.800856 4.1192 BFGS: 1151 16:22:42 -1423.854859 4.1185 BFGS: 1152 16:22:42 -1423.908903 4.1175 BFGS: 1153 16:22:42 -1423.962983 4.1165 BFGS: 1154 16:22:43 -1424.017043 4.1153 BFGS: 1155 16:22:43 -1424.071077 4.1139 BFGS: 1156 16:22:43 -1424.125055 4.1123 BFGS: 1157 16:22:43 -1424.178975 4.1105 BFGS: 1158 16:22:43 -1424.232881 4.1083 BFGS: 1159 16:22:43 -1424.286679 4.1062 BFGS: 1160 16:22:43 -1424.340366 4.1039 BFGS: 1161 16:22:43 -1424.394061 4.1014 BFGS: 1162 16:22:44 -1424.447750 4.0987 BFGS: 1163 16:22:44 -1424.501218 4.0955 BFGS: 1164 16:22:44 -1424.554548 4.0924 BFGS: 1165 16:22:44 -1424.607722 4.0890 BFGS: 1166 16:22:44 -1424.660753 4.0856 BFGS: 1167 16:22:44 -1424.713635 4.0819 BFGS: 1168 16:22:44 -1424.766409 4.0780 BFGS: 1169 16:22:44 -1424.819024 4.0739 BFGS: 1170 16:22:45 -1424.871502 4.0697 BFGS: 1171 16:22:45 -1424.924016 4.0656 BFGS: 1172 16:22:45 -1424.976308 4.0600 BFGS: 1173 16:22:45 -1425.027706 4.0566 BFGS: 1174 16:22:45 -1425.079335 4.0514 BFGS: 1175 16:22:45 -1425.131771 4.0472 BFGS: 1176 16:22:45 -1425.183549 4.0414 BFGS: 1177 16:22:46 -1425.235155 4.0357 BFGS: 1178 16:22:46 -1425.286580 4.0296 BFGS: 1179 16:22:46 -1425.338133 4.0234 BFGS: 1180 16:22:46 -1425.389527 4.0171 BFGS: 1181 16:22:46 -1425.440691 4.0102 BFGS: 1182 16:22:46 -1425.491591 4.0036 BFGS: 1183 16:22:46 -1425.542261 3.9966 BFGS: 1184 16:22:46 -1425.592733 3.9895 BFGS: 1185 16:22:47 -1425.643008 3.9820 BFGS: 1186 16:22:47 -1425.693096 3.9744 BFGS: 1187 16:22:47 -1425.742997 3.9665 BFGS: 1188 16:22:47 -1425.792718 3.9584 BFGS: 1189 16:22:47 -1425.842258 3.9500 BFGS: 1190 16:22:47 -1425.891620 3.9414 BFGS: 1191 16:22:47 -1425.940807 3.9325 BFGS: 1192 16:22:48 -1425.989819 3.9234 BFGS: 1193 16:22:48 -1426.038665 3.9140 BFGS: 1194 16:22:48 -1426.087510 3.9044 BFGS: 1195 16:22:48 -1426.136070 3.8942 BFGS: 1196 16:22:48 -1426.184464 3.8840 BFGS: 1197 16:22:48 -1426.232664 3.8734 BFGS: 1198 16:22:48 -1426.280699 3.8627 BFGS: 1199 16:22:48 -1426.328554 3.8515 BFGS: 1200 16:22:49 -1426.376271 3.8401 BFGS: 1201 16:22:49 -1426.423804 3.8284 BFGS: 1202 16:22:49 -1426.471180 3.8164 BFGS: 1203 16:22:49 -1426.518405 3.8040 BFGS: 1204 16:22:49 -1426.565578 3.7915 BFGS: 1205 16:22:49 -1426.612569 3.7782 BFGS: 1206 16:22:49 -1426.659586 3.7651 BFGS: 1207 16:22:49 -1426.706313 3.7511 BFGS: 1208 16:22:50 -1426.752968 3.7413 BFGS: 1209 16:22:50 -1426.798052 3.7259 BFGS: 1210 16:22:50 -1426.843678 3.7104 BFGS: 1211 16:22:50 -1426.889353 3.6956 BFGS: 1212 16:22:50 -1426.935070 3.6801 BFGS: 1213 16:22:50 -1426.980708 3.6644 BFGS: 1214 16:22:50 -1427.026384 3.6481 BFGS: 1215 16:22:51 -1427.072103 3.6313 BFGS: 1216 16:22:51 -1427.117727 3.6147 BFGS: 1217 16:22:51 -1427.163326 3.5970 BFGS: 1218 16:22:51 -1427.208919 3.5792 BFGS: 1219 16:22:51 -1427.254487 3.5607 BFGS: 1220 16:22:51 -1427.300066 3.5419 BFGS: 1221 16:22:51 -1427.345665 3.5225 BFGS: 1222 16:22:51 -1427.391276 3.5027 BFGS: 1223 16:22:52 -1427.436913 3.4822 BFGS: 1224 16:22:52 -1427.482607 3.4613 BFGS: 1225 16:22:52 -1427.528365 3.4399 BFGS: 1226 16:22:52 -1427.574234 3.4179 BFGS: 1227 16:22:52 -1427.619965 3.3957 BFGS: 1228 16:22:52 -1427.665952 3.3727 BFGS: 1229 16:22:52 -1427.712113 3.3490 BFGS: 1230 16:22:53 -1427.758491 3.3247 BFGS: 1231 16:22:53 -1427.805096 3.2997 BFGS: 1232 16:22:53 -1427.852080 3.2741 BFGS: 1233 16:22:53 -1427.899126 3.2454 BFGS: 1234 16:22:53 -1427.946657 3.2188 BFGS: 1235 16:22:53 -1427.994438 3.1913 BFGS: 1236 16:22:53 -1428.042593 3.1633 BFGS: 1237 16:22:53 -1428.091176 3.1344 BFGS: 1238 16:22:54 -1428.140216 3.1046 BFGS: 1239 16:22:54 -1428.189783 3.0740 BFGS: 1240 16:22:54 -1428.239908 3.0424 BFGS: 1241 16:22:54 -1428.290664 3.0099 BFGS: 1242 16:22:54 -1428.341718 2.9768 BFGS: 1243 16:22:54 -1428.393716 2.9423 BFGS: 1244 16:22:54 -1428.446531 2.9070 BFGS: 1245 16:22:54 -1428.500270 2.8704 BFGS: 1246 16:22:55 -1428.554988 2.8327 BFGS: 1247 16:22:55 -1428.610835 2.7933 BFGS: 1248 16:22:55 -1428.667692 2.7532 BFGS: 1249 16:22:55 -1428.725780 2.7114 BFGS: 1250 16:22:55 -1428.785159 2.6684 BFGS: 1251 16:22:55 -1428.845965 2.6238 BFGS: 1252 16:22:55 -1428.907966 2.5777 BFGS: 1253 16:22:56 -1428.971731 2.5301 BFGS: 1254 16:22:56 -1429.037378 2.4806 BFGS: 1255 16:22:56 -1429.105010 2.4291 BFGS: 1256 16:22:56 -1429.174818 2.3755 BFGS: 1257 16:22:56 -1429.246355 2.3199 BFGS: 1258 16:22:56 -1429.320859 2.2618 BFGS: 1259 16:22:56 -1429.398163 2.2009 BFGS: 1260 16:22:56 -1429.478245 2.1376 BFGS: 1261 16:22:57 -1429.561911 2.0705 BFGS: 1262 16:22:57 -1429.649407 1.9998 BFGS: 1263 16:22:57 -1429.741173 1.9246 BFGS: 1264 16:22:57 -1429.837730 1.8448 BFGS: 1265 16:22:57 -1429.939716 1.7592 BFGS: 1266 16:22:57 -1430.048000 1.6672 BFGS: 1267 16:22:57 -1430.163532 1.5672 BFGS: 1268 16:22:58 -1430.287804 1.4577 BFGS: 1269 16:22:58 -1430.422689 1.3358 BFGS: 1270 16:22:58 -1430.571274 1.1974 BFGS: 1271 16:22:58 -1430.738119 1.0352 BFGS: 1272 16:22:58 -1430.931866 0.8350 BFGS: 1273 16:22:58 -1431.086035 0.6669 BFGS: 1274 16:22:58 -1431.201702 0.6191 BFGS: 1275 16:22:58 -1431.296265 0.5923 BFGS: 1276 16:22:59 -1431.378070 0.5689 BFGS: 1277 16:22:59 -1431.451742 0.5479 BFGS: 1278 16:22:59 -1431.519830 0.5286 BFGS: 1279 16:22:59 -1431.583914 0.5107 BFGS: 1280 16:22:59 -1431.644946 0.4938 BFGS: 1281 16:22:59 -1431.703557 0.4779 BFGS: 1282 16:22:59 -1431.760153 0.4627 BFGS: 1283 16:22:59 -1431.815016 0.4481 BFGS: 1284 16:23:00 -1431.868337 0.4339 BFGS: 1285 16:23:00 -1431.920246 0.4203 BFGS: 1286 16:23:00 -1431.970833 0.4070 BFGS: 1287 16:23:00 -1432.020148 0.3940 BFGS: 1288 16:23:00 -1432.068255 0.3817 BFGS: 1289 16:23:00 -1432.115099 0.3692 BFGS: 1290 16:23:00 -1432.160826 0.3569 BFGS: 1291 16:23:01 -1432.205367 0.3449 BFGS: 1292 16:23:01 -1432.248737 0.3330 BFGS: 1293 16:23:01 -1432.290907 0.3213 BFGS: 1294 16:23:01 -1432.331896 0.3097 BFGS: 1295 16:23:01 -1432.371671 0.2981 BFGS: 1296 16:23:01 -1432.410236 0.2868 BFGS: 1297 16:23:01 -1432.447554 0.2755 BFGS: 1298 16:23:01 -1432.483632 0.2642 BFGS: 1299 16:23:02 -1432.518445 0.2530 BFGS: 1300 16:23:02 -1432.551981 0.2419 BFGS: 1301 16:23:02 -1432.584237 0.2326 BFGS: 1302 16:23:02 -1432.615458 0.2211 BFGS: 1303 16:23:02 -1432.645213 0.2100 BFGS: 1304 16:23:02 -1432.673672 0.1993 BFGS: 1305 16:23:02 -1432.700788 0.1886 BFGS: 1306 16:23:03 -1432.726531 0.1777 BFGS: 1307 16:23:03 -1432.750904 0.1666 BFGS: 1308 16:23:03 -1432.773883 0.1557 BFGS: 1309 16:23:03 -1432.795453 0.1447 BFGS: 1310 16:23:03 -1432.815610 0.1339 BFGS: 1311 16:23:03 -1432.834325 0.1229 BFGS: 1312 16:23:03 -1432.851605 0.1121 BFGS: 1313 16:23:03 -1432.867418 0.1012 BFGS: 1314 16:23:04 -1432.881761 0.0903 BFGS: 1315 16:23:04 -1432.894615 0.0796 BFGS: 1316 16:23:04 -1432.905956 0.0687 BFGS: 1317 16:23:04 -1432.915794 0.0578 BFGS: 1318 16:23:04 -1432.924099 0.0501 BFGS: 1319 16:23:04 -1432.930904 0.0430 BFGS: 1320 16:23:04 -1432.936166 0.0342 BFGS: 1321 16:23:05 -1432.939872 0.0274 BFGS: 1322 16:23:05 -1432.941991 0.0175 BFGS: 1323 16:23:05 -1432.942552 0.0104 BFGS: 1324 16:23:05 -1432.942565 0.0079 BFGS: 1325 16:23:05 -1432.942577 0.0065 BFGS: 1326 16:23:05 -1432.942595 0.0023 BFGS: 1327 16:23:05 -1432.942595 0.0010 BFGS: 1328 16:23:05 -1432.942596 0.0008 BFGS: 1329 16:23:06 -1432.942596 0.0003 BFGS: 1330 16:23:06 -1432.942596 0.0002 BFGS: 1331 16:23:06 -1432.942596 0.0001 BFGS: 1332 16:23:06 -1432.942596 0.0001 BFGS: 1333 16:23:06 -1432.942596 0.0000 BFGS: 1334 16:23:06 -1432.942596 0.0000 BFGS: 1335 16:23:06 -1432.942596 0.0000 BFGS: 1336 16:23:06 -1432.942596 0.0000 BFGS: 1337 16:23:07 -1432.942596 0.0000 BFGS: 1338 16:23:07 -1432.942596 0.0000 BFGS: 1339 16:23:07 -1432.942596 0.0000 BFGS: 1340 16:23:07 -1432.942596 0.0000 BFGS: 1341 16:23:07 -1432.942596 0.0000 BFGS: 1342 16:23:07 -1432.942596 0.0000 BFGS: 1343 16:23:07 -1432.942596 0.0000 BFGS: 1344 16:23:08 -1432.942596 0.0000 BFGS: 1345 16:23:08 -1432.942596 0.0000 BFGS: 1346 16:23:08 -1432.942596 0.0000 BFGS: 1347 16:23:08 -1432.942596 0.0000 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