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 13:43:15 -955.561083 6.4406 BFGS: 1 13:43:16 -962.848086 6.3677 BFGS: 2 13:43:17 -969.672442 6.2882 BFGS: 3 13:43:18 -976.199318 6.2078 BFGS: 4 13:43:19 -982.476379 6.1257 BFGS: 5 13:43:20 -988.492225 6.0420 BFGS: 6 13:43:21 -994.210971 5.9597 BFGS: 7 13:43:22 -999.574760 5.8755 BFGS: 8 13:43:22 -1004.525591 5.7947 BFGS: 9 13:43:23 -1009.019453 5.7151 BFGS: 10 13:43:24 -1013.040713 5.6353 BFGS: 11 13:43:25 -1016.607331 5.5573 BFGS: 12 13:43:26 -1019.761735 5.4801 BFGS: 13 13:43:27 -1022.554038 5.4012 BFGS: 14 13:43:28 -1025.039039 5.3260 BFGS: 15 13:43:29 -1027.258973 5.2519 BFGS: 16 13:43:30 -1029.254166 5.1790 BFGS: 17 13:43:31 -1031.058727 5.1076 BFGS: 18 13:43:32 -1032.701374 5.0379 BFGS: 19 13:43:33 -1034.206416 4.9705 BFGS: 20 13:43:34 -1035.594561 4.9049 BFGS: 21 13:43:35 -1036.883677 4.8433 BFGS: 22 13:43:36 -1038.088409 4.7820 BFGS: 23 13:43:37 -1039.221065 4.7231 BFGS: 24 13:43:38 -1040.292465 4.6665 BFGS: 25 13:43:39 -1041.311755 4.6122 BFGS: 26 13:43:40 -1042.286768 4.5607 BFGS: 27 13:43:41 -1043.223721 4.5108 BFGS: 28 13:43:42 -1044.128237 4.4629 BFGS: 29 13:43:43 -1045.004934 4.4169 BFGS: 30 13:43:43 -1045.857744 4.3728 BFGS: 31 13:43:44 -1046.689989 4.3305 BFGS: 32 13:43:45 -1047.504558 4.2899 BFGS: 33 13:43:46 -1048.303844 4.2505 BFGS: 34 13:43:47 -1049.089835 4.2127 BFGS: 35 13:43:48 -1049.864318 4.1766 BFGS: 36 13:43:49 -1050.628978 4.1415 BFGS: 37 13:43:50 -1051.384975 4.1074 BFGS: 38 13:43:50 -1052.133499 4.0745 BFGS: 39 13:43:51 -1052.875521 4.0426 BFGS: 40 13:43:52 -1053.611990 4.0121 BFGS: 41 13:43:53 -1054.343703 3.9820 BFGS: 42 13:43:54 -1055.071351 3.9529 BFGS: 43 13:43:55 -1055.795469 3.9246 BFGS: 44 13:43:57 -1056.516619 3.8972 BFGS: 45 13:43:58 -1057.235277 3.8704 BFGS: 46 13:43:59 -1057.951921 3.8457 BFGS: 47 13:44:01 -1058.667221 3.8201 BFGS: 48 13:44:02 -1059.381360 3.7962 BFGS: 49 13:44:03 -1060.094662 3.7721 BFGS: 50 13:44:04 -1060.807339 3.7487 BFGS: 51 13:44:04 -1061.519710 3.7258 BFGS: 52 13:44:05 -1062.232055 3.7079 BFGS: 53 13:44:06 -1062.944641 3.6984 BFGS: 54 13:44:07 -1063.657718 3.6894 BFGS: 55 13:44:09 -1064.371576 3.6812 BFGS: 56 13:44:10 -1065.086417 3.6733 BFGS: 57 13:44:11 -1065.802403 3.6658 BFGS: 58 13:44:12 -1066.519723 3.6592 BFGS: 59 13:44:13 -1067.238613 3.6526 BFGS: 60 13:44:14 -1067.959084 3.6465 BFGS: 61 13:44:15 -1068.680617 3.6408 BFGS: 62 13:44:16 -1069.402715 3.6354 BFGS: 63 13:44:17 -1070.125294 3.6303 BFGS: 64 13:44:18 -1070.847109 3.6254 BFGS: 65 13:44:19 -1071.570308 3.6210 BFGS: 66 13:44:19 -1072.296287 3.6172 BFGS: 67 13:44:20 -1073.027056 3.6142 BFGS: 68 13:44:21 -1073.764972 3.6122 BFGS: 69 13:44:22 -1074.512988 3.6116 BFGS: 70 13:44:23 -1075.274498 3.6127 BFGS: 71 13:44:24 -1076.053466 3.6157 BFGS: 72 13:44:25 -1076.854237 3.6210 BFGS: 73 13:44:26 -1077.681474 3.6290 BFGS: 74 13:44:27 -1078.539659 3.6395 BFGS: 75 13:44:28 -1079.433329 3.6532 BFGS: 76 13:44:29 -1080.366342 3.6695 BFGS: 77 13:44:30 -1081.342280 3.6884 BFGS: 78 13:44:30 -1082.364039 3.7099 BFGS: 79 13:44:31 -1083.435119 3.7336 BFGS: 80 13:44:32 -1084.559211 3.7598 BFGS: 81 13:44:33 -1085.740902 3.7885 BFGS: 82 13:44:35 -1086.985980 3.8190 BFGS: 83 13:44:36 -1088.302222 3.8517 BFGS: 84 13:44:37 -1089.698930 3.8864 BFGS: 85 13:44:38 -1091.187713 3.9235 BFGS: 86 13:44:39 -1092.782960 3.9629 BFGS: 87 13:44:40 -1094.501446 4.0049 BFGS: 88 13:44:41 -1096.364557 4.0491 BFGS: 89 13:44:42 -1098.398071 4.0968 BFGS: 90 13:44:43 -1100.634232 4.1478 BFGS: 91 13:44:44 -1103.109737 4.2021 BFGS: 92 13:44:44 -1105.870094 4.2600 BFGS: 93 13:44:45 -1108.970499 4.3216 BFGS: 94 13:44:46 -1112.477606 4.3865 BFGS: 95 13:44:47 -1116.471124 4.4544 BFGS: 96 13:44:48 -1121.044134 4.5226 BFGS: 97 13:44:49 -1126.305456 4.5878 BFGS: 98 13:44:50 -1132.355670 4.6401 BFGS: 99 13:44:51 -1139.222981 4.6567 BFGS: 100 13:44:52 -1145.601530 4.5996 BFGS: 101 13:44:53 -1148.742881 4.5223 BFGS: 102 13:44:54 -1150.427963 4.4676 BFGS: 103 13:44:55 -1151.633752 4.4264 BFGS: 104 13:44:55 -1152.641907 4.3923 BFGS: 105 13:44:56 -1153.547175 4.3621 BFGS: 106 13:44:57 -1154.390747 4.3346 BFGS: 107 13:44:58 -1155.192375 4.3087 BFGS: 108 13:44:59 -1155.963860 4.2849 BFGS: 109 13:45:00 -1156.711467 4.2615 BFGS: 110 13:45:00 -1157.439331 4.2402 BFGS: 111 13:45:01 -1158.151396 4.2186 BFGS: 112 13:45:02 -1158.848531 4.1975 BFGS: 113 13:45:02 -1159.532692 4.1768 BFGS: 114 13:45:03 -1160.205143 4.1566 BFGS: 115 13:45:04 -1160.867098 4.1367 BFGS: 116 13:45:05 -1161.519463 4.1178 BFGS: 117 13:45:05 -1162.161330 4.0987 BFGS: 118 13:45:06 -1162.794871 4.0798 BFGS: 119 13:45:07 -1163.420869 4.0611 BFGS: 120 13:45:07 -1164.039164 4.0426 BFGS: 121 13:45:08 -1164.650477 4.0254 BFGS: 122 13:45:08 -1165.253300 4.0074 BFGS: 123 13:45:09 -1165.850250 3.9894 BFGS: 124 13:45:10 -1166.441394 3.9716 BFGS: 125 13:45:10 -1167.026643 3.9539 BFGS: 126 13:45:11 -1167.606249 3.9363 BFGS: 127 13:45:12 -1168.180308 3.9189 BFGS: 128 13:45:13 -1168.749061 3.9015 BFGS: 129 13:45:13 -1169.312654 3.8843 BFGS: 130 13:45:14 -1169.871287 3.8672 BFGS: 131 13:45:15 -1170.425127 3.8501 BFGS: 132 13:45:15 -1170.974337 3.8331 BFGS: 133 13:45:16 -1171.519063 3.8162 BFGS: 134 13:45:16 -1172.059451 3.7993 BFGS: 135 13:45:16 -1172.595634 3.7825 BFGS: 136 13:45:17 -1173.127743 3.7658 BFGS: 137 13:45:18 -1173.655897 3.7491 BFGS: 138 13:45:19 -1174.180211 3.7325 BFGS: 139 13:45:19 -1174.700793 3.7159 BFGS: 140 13:45:19 -1175.217746 3.6994 BFGS: 141 13:45:20 -1175.731167 3.6829 BFGS: 142 13:45:20 -1176.241148 3.6665 BFGS: 143 13:45:21 -1176.747776 3.6501 BFGS: 144 13:45:21 -1177.251171 3.6342 BFGS: 145 13:45:22 -1177.751346 3.6179 BFGS: 146 13:45:22 -1178.248425 3.6016 BFGS: 147 13:45:23 -1178.742460 3.5854 BFGS: 148 13:45:23 -1179.233608 3.5704 BFGS: 149 13:45:23 -1179.721415 3.5543 BFGS: 150 13:45:24 -1180.206433 3.5383 BFGS: 151 13:45:24 -1180.688930 3.5222 BFGS: 152 13:45:24 -1181.168750 3.5062 BFGS: 153 13:45:24 -1181.646006 3.4902 BFGS: 154 13:45:24 -1182.120674 3.4742 BFGS: 155 13:45:24 -1182.592780 3.4583 BFGS: 156 13:45:24 -1183.062361 3.4423 BFGS: 157 13:45:24 -1183.529469 3.4264 BFGS: 158 13:45:25 -1183.994133 3.4105 BFGS: 159 13:45:25 -1184.456398 3.3946 BFGS: 160 13:45:25 -1184.916294 3.3787 BFGS: 161 13:45:25 -1185.373860 3.3629 BFGS: 162 13:45:25 -1185.829126 3.3471 BFGS: 163 13:45:25 -1186.282143 3.3313 BFGS: 164 13:45:25 -1186.732957 3.3155 BFGS: 165 13:45:26 -1187.181588 3.2998 BFGS: 166 13:45:26 -1187.628026 3.2844 BFGS: 167 13:45:26 -1188.072118 3.2687 BFGS: 168 13:45:26 -1188.514201 3.2530 BFGS: 169 13:45:26 -1188.954233 3.2372 BFGS: 170 13:45:27 -1189.392207 3.2215 BFGS: 171 13:45:27 -1189.828145 3.2058 BFGS: 172 13:45:27 -1190.262077 3.1902 BFGS: 173 13:45:27 -1190.693956 3.1745 BFGS: 174 13:45:28 -1191.123854 3.1589 BFGS: 175 13:45:29 -1191.551790 3.1432 BFGS: 176 13:45:30 -1191.977785 3.1275 BFGS: 177 13:45:30 -1192.401841 3.1118 BFGS: 178 13:45:31 -1192.823982 3.0962 BFGS: 179 13:45:31 -1193.244211 3.0805 BFGS: 180 13:45:32 -1193.662549 3.0648 BFGS: 181 13:45:33 -1194.079003 3.0491 BFGS: 182 13:45:33 -1194.493588 3.0335 BFGS: 183 13:45:34 -1194.906313 3.0178 BFGS: 184 13:45:34 -1195.317192 3.0021 BFGS: 185 13:45:34 -1195.726232 2.9864 BFGS: 186 13:45:35 -1196.133445 2.9707 BFGS: 187 13:45:35 -1196.538862 2.9551 BFGS: 188 13:45:35 -1196.942443 2.9398 BFGS: 189 13:45:36 -1197.344259 2.9241 BFGS: 190 13:45:36 -1197.744329 2.9084 BFGS: 191 13:45:36 -1198.142634 2.8927 BFGS: 192 13:45:37 -1198.539175 2.8769 BFGS: 193 13:45:37 -1198.933968 2.8612 BFGS: 194 13:45:37 -1199.326982 2.8455 BFGS: 195 13:45:38 -1199.718273 2.8299 BFGS: 196 13:45:38 -1200.108031 2.8141 BFGS: 197 13:45:39 -1200.495974 2.7983 BFGS: 198 13:45:39 -1200.882149 2.7828 BFGS: 199 13:45:40 -1201.266735 2.7669 BFGS: 200 13:45:40 -1201.649490 2.7510 BFGS: 201 13:45:40 -1202.030643 2.7369 BFGS: 202 13:45:41 -1202.409429 2.7212 BFGS: 203 13:45:41 -1202.787156 2.7052 BFGS: 204 13:45:42 -1203.163137 2.6896 BFGS: 205 13:45:42 -1203.537307 2.6736 BFGS: 206 13:45:43 -1203.909838 2.6576 BFGS: 207 13:45:43 -1204.280718 2.6420 BFGS: 208 13:45:44 -1204.649834 2.6260 BFGS: 209 13:45:44 -1205.017339 2.6099 BFGS: 210 13:45:45 -1205.383179 2.5939 BFGS: 211 13:45:45 -1205.747369 2.5778 BFGS: 212 13:45:45 -1206.109892 2.5623 BFGS: 213 13:45:46 -1206.470294 2.5462 BFGS: 214 13:45:46 -1206.829287 2.5300 BFGS: 215 13:45:46 -1207.186734 2.5138 BFGS: 216 13:45:47 -1207.542591 2.4976 BFGS: 217 13:45:47 -1207.896847 2.4814 BFGS: 218 13:45:47 -1208.249495 2.4651 BFGS: 219 13:45:47 -1208.600531 2.4489 BFGS: 220 13:45:48 -1208.949962 2.4326 BFGS: 221 13:45:48 -1209.297794 2.4162 BFGS: 222 13:45:48 -1209.644026 2.3999 BFGS: 223 13:45:49 -1209.988667 2.3835 BFGS: 224 13:45:49 -1210.331722 2.3671 BFGS: 225 13:45:49 -1210.673211 2.3512 BFGS: 226 13:45:49 -1211.013028 2.3347 BFGS: 227 13:45:50 -1211.351367 2.3183 BFGS: 228 13:45:50 -1211.688156 2.3019 BFGS: 229 13:45:50 -1212.023433 2.2854 BFGS: 230 13:45:51 -1212.357168 2.2688 BFGS: 231 13:45:51 -1212.689406 2.2523 BFGS: 232 13:45:51 -1213.020123 2.2357 BFGS: 233 13:45:52 -1213.349362 2.2192 BFGS: 234 13:45:52 -1213.677104 2.2026 BFGS: 235 13:45:52 -1214.003421 2.1860 BFGS: 236 13:45:53 -1214.328263 2.1695 BFGS: 237 13:45:53 -1214.651752 2.1529 BFGS: 238 13:45:53 -1214.973832 2.1363 BFGS: 239 13:45:53 -1215.294488 2.1197 BFGS: 240 13:45:53 -1215.613747 2.1030 BFGS: 241 13:45:53 -1215.931634 2.0863 BFGS: 242 13:45:53 -1216.248174 2.0697 BFGS: 243 13:45:53 -1216.563425 2.0532 BFGS: 244 13:45:54 -1216.877757 2.0364 BFGS: 245 13:45:54 -1217.190899 2.0198 BFGS: 246 13:45:54 -1217.502568 2.0030 BFGS: 247 13:45:54 -1217.813117 1.9864 BFGS: 248 13:45:54 -1218.122241 1.9696 BFGS: 249 13:45:54 -1218.430380 1.9547 BFGS: 250 13:45:54 -1218.737236 1.9377 BFGS: 251 13:45:54 -1219.043079 1.9211 BFGS: 252 13:45:55 -1219.347514 1.9043 BFGS: 253 13:45:55 -1219.651058 1.8878 BFGS: 254 13:45:55 -1219.953242 1.8709 BFGS: 255 13:45:55 -1220.254609 1.8544 BFGS: 256 13:45:56 -1220.554722 1.8379 BFGS: 257 13:45:56 -1220.854194 1.8215 BFGS: 258 13:45:56 -1221.152179 1.8047 BFGS: 259 13:45:56 -1221.449613 1.7883 BFGS: 260 13:45:56 -1221.745862 1.7715 BFGS: 261 13:45:56 -1222.041489 1.7551 BFGS: 262 13:45:56 -1222.335985 1.7385 BFGS: 263 13:45:57 -1222.630090 1.7222 BFGS: 264 13:45:57 -1222.923463 1.7057 BFGS: 265 13:45:57 -1223.215994 1.6897 BFGS: 266 13:45:57 -1223.507801 1.6733 BFGS: 267 13:45:57 -1223.798951 1.6569 BFGS: 268 13:45:57 -1224.089387 1.6409 BFGS: 269 13:45:58 -1224.379221 1.6247 BFGS: 270 13:45:58 -1224.668364 1.6084 BFGS: 271 13:45:58 -1224.956985 1.5923 BFGS: 272 13:45:58 -1225.244990 1.5762 BFGS: 273 13:45:58 -1225.532517 1.5601 BFGS: 274 13:45:58 -1225.819501 1.5440 BFGS: 275 13:45:58 -1226.106075 1.5281 BFGS: 276 13:45:59 -1226.392120 1.5121 BFGS: 277 13:45:59 -1226.677891 1.4980 BFGS: 278 13:45:59 -1226.963384 1.4821 BFGS: 279 13:45:59 -1227.248696 1.4664 BFGS: 280 13:45:59 -1227.533552 1.4507 BFGS: 281 13:45:59 -1227.818198 1.4351 BFGS: 282 13:46:00 -1228.102646 1.4198 BFGS: 283 13:46:00 -1228.387709 1.4046 BFGS: 284 13:46:00 -1228.672284 1.3891 BFGS: 285 13:46:00 -1228.956639 1.3737 BFGS: 286 13:46:00 -1229.240845 1.3583 BFGS: 287 13:46:00 -1229.524868 1.3431 BFGS: 288 13:46:00 -1229.808801 1.3279 BFGS: 289 13:46:00 -1230.092609 1.3142 BFGS: 290 13:46:00 -1230.377151 1.2994 BFGS: 291 13:46:01 -1230.661224 1.2843 BFGS: 292 13:46:01 -1230.945400 1.2695 BFGS: 293 13:46:01 -1231.229396 1.2546 BFGS: 294 13:46:01 -1231.513585 1.2399 BFGS: 295 13:46:01 -1231.797658 1.2254 BFGS: 296 13:46:01 -1232.081935 1.2112 BFGS: 297 13:46:01 -1232.366190 1.1969 BFGS: 298 13:46:01 -1232.650818 1.1823 BFGS: 299 13:46:01 -1232.936382 1.1684 BFGS: 300 13:46:01 -1233.221675 1.1542 BFGS: 301 13:46:02 -1233.506885 1.1398 BFGS: 302 13:46:02 -1233.792409 1.1260 BFGS: 303 13:46:02 -1234.077803 1.1117 BFGS: 304 13:46:02 -1234.363530 1.0980 BFGS: 305 13:46:02 -1234.649240 1.0842 BFGS: 306 13:46:02 -1234.935306 1.0707 BFGS: 307 13:46:02 -1235.221410 1.0567 BFGS: 308 13:46:02 -1235.507787 1.0429 BFGS: 309 13:46:02 -1235.794240 1.0291 BFGS: 310 13:46:02 -1236.080917 1.0153 BFGS: 311 13:46:03 -1236.367698 1.0016 BFGS: 312 13:46:03 -1236.654739 0.9883 BFGS: 313 13:46:03 -1236.941955 0.9747 BFGS: 314 13:46:03 -1237.229368 0.9611 BFGS: 315 13:46:03 -1237.517064 0.9466 BFGS: 316 13:46:03 -1237.805333 0.9331 BFGS: 317 13:46:03 -1238.093799 0.9196 BFGS: 318 13:46:03 -1238.382354 0.9065 BFGS: 319 13:46:03 -1238.670939 0.8931 BFGS: 320 13:46:04 -1238.959666 0.8796 BFGS: 321 13:46:04 -1239.248529 0.8662 BFGS: 322 13:46:04 -1239.537504 0.8529 BFGS: 323 13:46:04 -1239.826605 0.8395 BFGS: 324 13:46:04 -1240.115814 0.8261 BFGS: 325 13:46:04 -1240.405141 0.8127 BFGS: 326 13:46:04 -1240.694675 0.8001 BFGS: 327 13:46:04 -1240.984922 0.7867 BFGS: 328 13:46:04 -1241.275275 0.7739 BFGS: 329 13:46:05 -1241.565648 0.7605 BFGS: 330 13:46:05 -1241.856394 0.7471 BFGS: 331 13:46:05 -1242.147093 0.7336 BFGS: 332 13:46:05 -1242.437910 0.7223 BFGS: 333 13:46:05 -1242.727984 0.7086 BFGS: 334 13:46:05 -1243.018521 0.6951 BFGS: 335 13:46:05 -1243.309163 0.6874 BFGS: 336 13:46:05 -1243.599927 0.6894 BFGS: 337 13:46:06 -1243.890714 0.6912 BFGS: 338 13:46:06 -1244.181568 0.6931 BFGS: 339 13:46:06 -1244.472405 0.6947 BFGS: 340 13:46:06 -1244.763304 0.6965 BFGS: 341 13:46:06 -1245.054232 0.6982 BFGS: 342 13:46:06 -1245.345208 0.6999 BFGS: 343 13:46:06 -1245.636229 0.7015 BFGS: 344 13:46:06 -1245.927316 0.7031 BFGS: 345 13:46:06 -1246.218463 0.7047 BFGS: 346 13:46:06 -1246.509965 0.7063 BFGS: 347 13:46:06 -1246.802511 0.7077 BFGS: 348 13:46:07 -1247.095234 0.7093 BFGS: 349 13:46:07 -1247.388710 0.7123 BFGS: 350 13:46:07 -1247.683932 0.7142 BFGS: 351 13:46:07 -1247.979240 0.7150 BFGS: 352 13:46:07 -1248.276770 0.7187 BFGS: 353 13:46:07 -1248.573765 0.7187 BFGS: 354 13:46:07 -1248.871483 0.7211 BFGS: 355 13:46:07 -1249.169593 0.7221 BFGS: 356 13:46:07 -1249.468514 0.7240 BFGS: 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-1395.515439 1.7268 BFGS: 717 13:46:53 -1395.589306 1.7353 BFGS: 718 13:46:53 -1395.660374 1.7438 BFGS: 719 13:46:53 -1395.728661 1.7523 BFGS: 720 13:46:53 -1395.794208 1.7608 BFGS: 721 13:46:53 -1395.857053 1.7693 BFGS: 722 13:46:53 -1395.917245 1.7778 BFGS: 723 13:46:53 -1395.974835 1.7863 BFGS: 724 13:46:53 -1396.029877 1.7947 BFGS: 725 13:46:54 -1396.082429 1.8031 BFGS: 726 13:46:54 -1396.132553 1.8115 BFGS: 727 13:46:54 -1396.180372 1.8193 BFGS: 728 13:46:54 -1396.225383 1.8276 BFGS: 729 13:46:54 -1396.268449 1.8359 BFGS: 730 13:46:54 -1396.309537 1.8441 BFGS: 731 13:46:54 -1396.348623 1.8522 BFGS: 732 13:46:55 -1396.385775 1.8601 BFGS: 733 13:46:55 -1396.420981 1.8683 BFGS: 734 13:46:55 -1396.454423 1.8764 BFGS: 735 13:46:55 -1396.486145 1.8844 BFGS: 736 13:46:55 -1396.516228 1.8925 BFGS: 737 13:46:56 -1396.544758 1.9005 BFGS: 738 13:46:56 -1396.571821 1.9085 BFGS: 739 13:46:56 -1396.597506 1.9164 BFGS: 740 13:46:56 -1396.621887 1.9245 BFGS: 741 13:46:57 -1396.645071 1.9325 BFGS: 742 13:46:57 -1396.667080 1.9406 BFGS: 743 13:46:57 -1396.688056 1.9487 BFGS: 744 13:46:57 -1396.708048 1.9569 BFGS: 745 13:46:57 -1396.727129 1.9652 BFGS: 746 13:46:58 -1396.745263 1.9736 BFGS: 747 13:46:58 -1396.762620 1.9820 BFGS: 748 13:46:58 -1396.779212 1.9907 BFGS: 749 13:46:58 -1396.795080 1.9995 BFGS: 750 13:46:58 -1396.810253 2.0085 BFGS: 751 13:46:59 -1396.824755 2.0177 BFGS: 752 13:46:59 -1396.838625 2.0271 BFGS: 753 13:46:59 -1396.851855 2.0369 BFGS: 754 13:46:59 -1396.864450 2.0471 BFGS: 755 13:46:59 -1396.876535 2.0578 BFGS: 756 13:47:00 -1396.888128 2.0690 BFGS: 757 13:47:00 -1396.899291 2.0811 BFGS: 758 13:47:00 -1396.910142 2.0942 BFGS: 759 13:47:00 -1396.920937 2.1092 BFGS: 760 13:47:01 -1396.932362 2.1281 BFGS: 761 13:47:01 -1396.943128 2.1453 BFGS: 762 13:47:01 -1396.954668 2.1574 BFGS: 763 13:47:01 -1396.965543 2.1605 BFGS: 764 13:47:01 -1396.972579 2.1572 BFGS: 765 13:47:01 -1396.977965 2.1509 BFGS: 766 13:47:02 -1396.982001 2.1425 BFGS: 767 13:47:02 -1396.984746 2.1318 BFGS: 768 13:47:02 -1396.985871 2.1260 BFGS: 769 13:47:02 -1396.986831 2.1179 BFGS: 770 13:47:02 -1396.987130 2.1159 BFGS: 771 13:47:03 -1396.987350 2.1155 BFGS: 772 13:47:03 -1396.987412 2.1162 BFGS: 773 13:47:03 -1396.987458 2.1173 BFGS: 774 13:47:03 -1396.987474 2.1175 BFGS: 775 13:47:03 -1396.987497 2.1178 BFGS: 776 13:47:03 -1396.987505 2.1176 BFGS: 777 13:47:04 -1396.987511 2.1173 BFGS: 778 13:47:04 -1396.987514 2.1172 BFGS: 779 13:47:04 -1396.987517 2.1170 BFGS: 780 13:47:04 -1396.987519 2.1171 BFGS: 781 13:47:04 -1396.987520 2.1171 BFGS: 782 13:47:05 -1396.987520 2.1171 BFGS: 783 13:47:05 -1396.987520 2.1171 BFGS: 784 13:47:05 -1396.987520 2.1171 BFGS: 785 13:47:05 -1396.987520 2.1171 BFGS: 786 13:47:05 -1396.987520 2.1171 BFGS: 787 13:47:05 -1396.987520 2.1170 BFGS: 788 13:47:06 -1396.987520 2.1170 BFGS: 789 13:47:06 -1396.987520 2.1170 BFGS: 790 13:47:06 -1396.987520 2.1170 BFGS: 791 13:47:06 -1396.987520 2.1170 BFGS: 792 13:47:06 -1396.987520 2.1171 BFGS: 793 13:47:07 -1396.987521 2.1171 BFGS: 794 13:47:07 -1396.987521 2.1171 BFGS: 795 13:47:07 -1396.987522 2.1172 BFGS: 796 13:47:07 -1396.987524 2.1173 BFGS: 797 13:47:07 -1396.987529 2.1174 BFGS: 798 13:47:07 -1396.987542 2.1176 BFGS: 799 13:47:07 -1396.987577 2.1180 BFGS: 800 13:47:07 -1396.987670 2.1186 BFGS: 801 13:47:07 -1396.987911 2.1196 BFGS: 802 13:47:07 -1396.988543 2.1213 BFGS: 803 13:47:08 -1396.990197 2.1239 BFGS: 804 13:47:08 -1396.994523 2.1281 BFGS: 805 13:47:08 -1397.005839 2.1348 BFGS: 806 13:47:08 -1397.029712 2.1424 BFGS: 807 13:47:08 -1397.066814 2.1496 BFGS: 808 13:47:08 -1397.118809 2.1565 BFGS: 809 13:47:08 -1397.186511 2.1624 BFGS: 810 13:47:08 -1397.268924 2.1676 BFGS: 811 13:47:09 -1397.353153 2.1716 BFGS: 812 13:47:09 -1397.439174 2.1749 BFGS: 813 13:47:09 -1397.526812 2.1775 BFGS: 814 13:47:09 -1397.615874 2.1796 BFGS: 815 13:47:09 -1397.706188 2.1820 BFGS: 816 13:47:09 -1397.797250 2.1836 BFGS: 817 13:47:09 -1397.889583 2.1849 BFGS: 818 13:47:09 -1397.982789 2.1861 BFGS: 819 13:47:10 -1398.076753 2.1871 BFGS: 820 13:47:10 -1398.171391 2.1879 BFGS: 821 13:47:10 -1398.266638 2.1887 BFGS: 822 13:47:10 -1398.362434 2.1893 BFGS: 823 13:47:10 -1398.458730 2.1899 BFGS: 824 13:47:10 -1398.555482 2.1904 BFGS: 825 13:47:10 -1398.652653 2.1909 BFGS: 826 13:47:11 -1398.750213 2.1914 BFGS: 827 13:47:11 -1398.848140 2.1917 BFGS: 828 13:47:11 -1398.946520 2.1922 BFGS: 829 13:47:11 -1399.045073 2.1926 BFGS: 830 13:47:11 -1399.143710 2.1932 BFGS: 831 13:47:11 -1399.242752 2.1935 BFGS: 832 13:47:11 -1399.342058 2.1937 BFGS: 833 13:47:12 -1399.441622 2.1939 BFGS: 834 13:47:12 -1399.541418 2.1942 BFGS: 835 13:47:12 -1399.641378 2.1944 BFGS: 836 13:47:12 -1399.741572 2.1946 BFGS: 837 13:47:12 -1399.841959 2.1947 BFGS: 838 13:47:12 -1399.942527 2.1948 BFGS: 839 13:47:12 -1400.043263 2.1950 BFGS: 840 13:47:13 -1400.144158 2.1951 BFGS: 841 13:47:13 -1400.245204 2.1953 BFGS: 842 13:47:13 -1400.346394 2.1954 BFGS: 843 13:47:13 -1400.447782 2.1970 BFGS: 844 13:47:13 -1400.551268 2.1975 BFGS: 845 13:47:13 -1400.653443 2.1984 BFGS: 846 13:47:13 -1400.755311 2.1986 BFGS: 847 13:47:14 -1400.857330 2.1988 BFGS: 848 13:47:14 -1400.959455 2.1990 BFGS: 849 13:47:14 -1401.061705 2.1992 BFGS: 850 13:47:14 -1401.164073 2.1994 BFGS: 851 13:47:14 -1401.266555 2.1996 BFGS: 852 13:47:14 -1401.369145 2.1998 BFGS: 853 13:47:14 -1401.471850 2.1998 BFGS: 854 13:47:14 -1401.574517 2.2006 BFGS: 855 13:47:15 -1401.676623 2.2008 BFGS: 856 13:47:15 -1401.779784 2.2010 BFGS: 857 13:47:15 -1401.882807 2.2012 BFGS: 858 13:47:15 -1401.986032 2.2014 BFGS: 859 13:47:15 -1402.089332 2.2016 BFGS: 860 13:47:15 -1402.192729 2.2018 BFGS: 861 13:47:15 -1402.296225 2.2028 BFGS: 862 13:47:16 -1402.399321 2.2028 BFGS: 863 13:47:16 -1402.502961 2.2028 BFGS: 864 13:47:16 -1402.607191 2.2032 BFGS: 865 13:47:16 -1402.712724 2.2039 BFGS: 866 13:47:16 -1402.816420 2.2040 BFGS: 867 13:47:16 -1402.920388 2.2043 BFGS: 868 13:47:16 -1403.024475 2.2045 BFGS: 869 13:47:17 -1403.128694 2.2048 BFGS: 870 13:47:17 -1403.233043 2.2050 BFGS: 871 13:47:17 -1403.337533 2.2064 BFGS: 872 13:47:17 -1403.443435 2.2068 BFGS: 873 13:47:17 -1403.548200 2.2076 BFGS: 874 13:47:17 -1403.653973 2.2079 BFGS: 875 13:47:17 -1403.759113 2.2080 BFGS: 876 13:47:17 -1403.864653 2.2083 BFGS: 877 13:47:18 -1403.970073 2.2085 BFGS: 878 13:47:18 -1404.075705 2.2089 BFGS: 879 13:47:18 -1404.181369 2.2092 BFGS: 880 13:47:18 -1404.287178 2.2095 BFGS: 881 13:47:18 -1404.393068 2.2098 BFGS: 882 13:47:18 -1404.499076 2.2102 BFGS: 883 13:47:18 -1404.605179 2.2105 BFGS: 884 13:47:18 -1404.711389 2.2109 BFGS: 885 13:47:19 -1404.817697 2.2112 BFGS: 886 13:47:19 -1404.924106 2.2116 BFGS: 887 13:47:19 -1405.030612 2.2120 BFGS: 888 13:47:19 -1405.137213 2.2123 BFGS: 889 13:47:19 -1405.243908 2.2127 BFGS: 890 13:47:19 -1405.350705 2.2131 BFGS: 891 13:47:19 -1405.457906 2.2136 BFGS: 892 13:47:20 -1405.564815 2.2140 BFGS: 893 13:47:20 -1405.671926 2.2144 BFGS: 894 13:47:20 -1405.779049 2.2149 BFGS: 895 13:47:20 -1405.886298 2.2153 BFGS: 896 13:47:20 -1405.993608 2.2156 BFGS: 897 13:47:20 -1406.101306 2.2164 BFGS: 898 13:47:20 -1406.208797 2.2168 BFGS: 899 13:47:20 -1406.316380 2.2172 BFGS: 900 13:47:21 -1406.424076 2.2182 BFGS: 901 13:47:21 -1406.532766 2.2187 BFGS: 902 13:47:21 -1406.640240 2.2190 BFGS: 903 13:47:21 -1406.748735 2.2195 BFGS: 904 13:47:21 -1406.856266 2.2198 BFGS: 905 13:47:21 -1406.964906 2.2212 BFGS: 906 13:47:21 -1407.073273 2.2215 BFGS: 907 13:47:21 -1407.181520 2.2219 BFGS: 908 13:47:22 -1407.290114 2.2217 BFGS: 909 13:47:22 -1407.402288 2.2238 BFGS: 910 13:47:22 -1407.516106 2.2266 BFGS: 911 13:47:22 -1407.620774 2.2253 BFGS: 912 13:47:22 -1407.723886 2.2230 BFGS: 913 13:47:22 -1407.817270 2.2139 BFGS: 914 13:47:22 -1407.937196 2.2165 BFGS: 915 13:47:22 -1408.051990 2.2175 BFGS: 916 13:47:23 -1408.165945 2.2183 BFGS: 917 13:47:23 -1408.279744 2.2191 BFGS: 918 13:47:23 -1408.393559 2.2199 BFGS: 919 13:47:23 -1408.507388 2.2206 BFGS: 920 13:47:23 -1408.621233 2.2214 BFGS: 921 13:47:23 -1408.735095 2.2222 BFGS: 922 13:47:23 -1408.848973 2.2229 BFGS: 923 13:47:23 -1408.962859 2.2237 BFGS: 924 13:47:24 -1409.076767 2.2244 BFGS: 925 13:47:24 -1409.190688 2.2250 BFGS: 926 13:47:24 -1409.304623 2.2257 BFGS: 927 13:47:24 -1409.418567 2.2264 BFGS: 928 13:47:24 -1409.532522 2.2270 BFGS: 929 13:47:24 -1409.646483 2.2276 BFGS: 930 13:47:24 -1409.760453 2.2283 BFGS: 931 13:47:24 -1409.874425 2.2289 BFGS: 932 13:47:25 -1409.988407 2.2294 BFGS: 933 13:47:25 -1410.102385 2.2299 BFGS: 934 13:47:25 -1410.216361 2.2304 BFGS: 935 13:47:25 -1410.330335 2.2309 BFGS: 936 13:47:25 -1410.444436 2.2314 BFGS: 937 13:47:25 -1410.558392 2.2318 BFGS: 938 13:47:25 -1410.672397 2.2327 BFGS: 939 13:47:26 -1410.786304 2.2331 BFGS: 940 13:47:26 -1410.900248 2.2334 BFGS: 941 13:47:26 -1411.014163 2.2337 BFGS: 942 13:47:26 -1411.128058 2.2339 BFGS: 943 13:47:26 -1411.241944 2.2340 BFGS: 944 13:47:26 -1411.356019 2.2345 BFGS: 945 13:47:26 -1411.469873 2.2345 BFGS: 946 13:47:27 -1411.583818 2.2348 BFGS: 947 13:47:27 -1411.697633 2.2349 BFGS: 948 13:47:27 -1411.811405 2.2355 BFGS: 949 13:47:27 -1411.925053 2.2353 BFGS: 950 13:47:27 -1412.038667 2.2352 BFGS: 951 13:47:27 -1412.152242 2.2350 BFGS: 952 13:47:27 -1412.265762 2.2347 BFGS: 953 13:47:28 -1412.379224 2.2344 BFGS: 954 13:47:28 -1412.492622 2.2340 BFGS: 955 13:47:28 -1412.605953 2.2336 BFGS: 956 13:47:28 -1412.719212 2.2331 BFGS: 957 13:47:28 -1412.832396 2.2326 BFGS: 958 13:47:28 -1412.945506 2.2326 BFGS: 959 13:47:28 -1413.058468 2.2318 BFGS: 960 13:47:28 -1413.171379 2.2310 BFGS: 961 13:47:29 -1413.284207 2.2302 BFGS: 962 13:47:29 -1413.396945 2.2293 BFGS: 963 13:47:29 -1413.509582 2.2284 BFGS: 964 13:47:29 -1413.622113 2.2274 BFGS: 965 13:47:29 -1413.734530 2.2263 BFGS: 966 13:47:29 -1413.846828 2.2251 BFGS: 967 13:47:29 -1413.959002 2.2239 BFGS: 968 13:47:30 -1414.071046 2.2226 BFGS: 969 13:47:30 -1414.182956 2.2217 BFGS: 970 13:47:30 -1414.294539 2.2203 BFGS: 971 13:47:30 -1414.406160 2.2188 BFGS: 972 13:47:30 -1414.517618 2.2172 BFGS: 973 13:47:30 -1414.628936 2.2155 BFGS: 974 13:47:30 -1414.740088 2.2138 BFGS: 975 13:47:31 -1414.851074 2.2119 BFGS: 976 13:47:31 -1414.961881 2.2100 BFGS: 977 13:47:31 -1415.072504 2.2080 BFGS: 978 13:47:31 -1415.182935 2.2059 BFGS: 979 13:47:31 -1415.293168 2.2038 BFGS: 980 13:47:31 -1415.403197 2.2015 BFGS: 981 13:47:31 -1415.513162 2.1993 BFGS: 982 13:47:31 -1415.622779 2.1969 BFGS: 983 13:47:32 -1415.732158 2.1947 BFGS: 984 13:47:32 -1415.841282 2.1922 BFGS: 985 13:47:32 -1415.950182 2.1895 BFGS: 986 13:47:32 -1416.058822 2.1867 BFGS: 987 13:47:32 -1416.167211 2.1841 BFGS: 988 13:47:32 -1416.275193 2.1812 BFGS: 989 13:47:33 -1416.383002 2.1781 BFGS: 990 13:47:33 -1416.490568 2.1750 BFGS: 991 13:47:33 -1416.597841 2.1718 BFGS: 992 13:47:33 -1416.704819 2.1685 BFGS: 993 13:47:33 -1416.811494 2.1651 BFGS: 994 13:47:33 -1416.917856 2.1616 BFGS: 995 13:47:33 -1417.023984 2.1616 BFGS: 996 13:47:33 -1417.129432 2.1588 BFGS: 997 13:47:34 -1417.234778 2.1553 BFGS: 998 13:47:34 -1417.339822 2.1519 BFGS: 999 13:47:34 -1417.444415 2.1479 BFGS: 1000 13:47:34 -1417.548758 2.1439 BFGS: 1001 13:47:34 -1417.652754 2.1398 BFGS: 1002 13:47:34 -1417.756390 2.1356 BFGS: 1003 13:47:34 -1417.859649 2.1317 BFGS: 1004 13:47:35 -1417.962522 2.1272 BFGS: 1005 13:47:35 -1418.064947 2.1227 BFGS: 1006 13:47:35 -1418.167154 2.1210 BFGS: 1007 13:47:35 -1418.268668 2.1170 BFGS: 1008 13:47:35 -1418.369903 2.1119 BFGS: 1009 13:47:35 -1418.470606 2.1070 BFGS: 1010 13:47:35 -1418.570880 2.1020 BFGS: 1011 13:47:35 -1418.670670 2.0969 BFGS: 1012 13:47:36 -1418.770043 2.0946 BFGS: 1013 13:47:36 -1418.868555 2.0895 BFGS: 1014 13:47:36 -1418.966802 2.0838 BFGS: 1015 13:47:36 -1419.064579 2.0783 BFGS: 1016 13:47:36 -1419.161845 2.0727 BFGS: 1017 13:47:36 -1419.258588 2.0671 BFGS: 1018 13:47:36 -1419.354779 2.0613 BFGS: 1019 13:47:37 -1419.450419 2.0553 BFGS: 1020 13:47:37 -1419.545500 2.0499 BFGS: 1021 13:47:37 -1419.639883 2.0438 BFGS: 1022 13:47:37 -1419.733737 2.0375 BFGS: 1023 13:47:37 -1419.826974 2.0312 BFGS: 1024 13:47:37 -1419.919586 2.0247 BFGS: 1025 13:47:37 -1420.011555 2.0182 BFGS: 1026 13:47:38 -1420.102870 2.0115 BFGS: 1027 13:47:38 -1420.193520 2.0049 BFGS: 1028 13:47:38 -1420.283484 1.9980 BFGS: 1029 13:47:38 -1420.372761 1.9910 BFGS: 1030 13:47:38 -1420.461341 1.9839 BFGS: 1031 13:47:38 -1420.549211 1.9767 BFGS: 1032 13:47:38 -1420.636361 1.9694 BFGS: 1033 13:47:38 -1420.722779 1.9619 BFGS: 1034 13:47:39 -1420.808457 1.9544 BFGS: 1035 13:47:39 -1420.893386 1.9467 BFGS: 1036 13:47:39 -1420.977652 1.9419 BFGS: 1037 13:47:39 -1421.060480 1.9339 BFGS: 1038 13:47:39 -1421.142949 1.9257 BFGS: 1039 13:47:39 -1421.224751 1.9177 BFGS: 1040 13:47:39 -1421.305780 1.9094 BFGS: 1041 13:47:39 -1421.386056 1.9011 BFGS: 1042 13:47:40 -1421.465545 1.8927 BFGS: 1043 13:47:40 -1421.544250 1.8841 BFGS: 1044 13:47:40 -1421.622159 1.8755 BFGS: 1045 13:47:40 -1421.699271 1.8667 BFGS: 1046 13:47:40 -1421.775579 1.8579 BFGS: 1047 13:47:40 -1421.851085 1.8489 BFGS: 1048 13:47:40 -1421.925787 1.8398 BFGS: 1049 13:47:40 -1421.999686 1.8306 BFGS: 1050 13:47:40 -1422.072784 1.8214 BFGS: 1051 13:47:41 -1422.145085 1.8119 BFGS: 1052 13:47:41 -1422.216598 1.8028 BFGS: 1053 13:47:41 -1422.287318 1.7945 BFGS: 1054 13:47:41 -1422.356561 1.7850 BFGS: 1055 13:47:41 -1422.425620 1.7751 BFGS: 1056 13:47:41 -1422.493980 1.7654 BFGS: 1057 13:47:41 -1422.561619 1.7553 BFGS: 1058 13:47:42 -1422.628537 1.7453 BFGS: 1059 13:47:42 -1422.694724 1.7350 BFGS: 1060 13:47:42 -1422.760192 1.7248 BFGS: 1061 13:47:42 -1422.824943 1.7144 BFGS: 1062 13:47:42 -1422.889001 1.7047 BFGS: 1063 13:47:42 -1422.952372 1.6941 BFGS: 1064 13:47:42 -1423.015046 1.6833 BFGS: 1065 13:47:43 -1423.077056 1.6725 BFGS: 1066 13:47:43 -1423.138393 1.6619 BFGS: 1067 13:47:43 -1423.199097 1.6511 BFGS: 1068 13:47:43 -1423.259139 1.6400 BFGS: 1069 13:47:43 -1423.318565 1.6290 BFGS: 1070 13:47:43 -1423.377351 1.6178 BFGS: 1071 13:47:43 -1423.435546 1.6066 BFGS: 1072 13:47:44 -1423.493147 1.5952 BFGS: 1073 13:47:44 -1423.550172 1.5838 BFGS: 1074 13:47:44 -1423.606626 1.5723 BFGS: 1075 13:47:44 -1423.662522 1.5608 BFGS: 1076 13:47:44 -1423.717866 1.5492 BFGS: 1077 13:47:44 -1423.772672 1.5375 BFGS: 1078 13:47:44 -1423.826945 1.5258 BFGS: 1079 13:47:44 -1423.880696 1.5140 BFGS: 1080 13:47:45 -1423.933931 1.5022 BFGS: 1081 13:47:45 -1423.986710 1.4923 BFGS: 1082 13:47:45 -1424.038872 1.4807 BFGS: 1083 13:47:45 -1424.090505 1.4684 BFGS: 1084 13:47:45 -1424.141726 1.4573 BFGS: 1085 13:47:45 -1424.192406 1.4447 BFGS: 1086 13:47:45 -1424.242665 1.4327 BFGS: 1087 13:47:46 -1424.292448 1.4308 BFGS: 1088 13:47:46 -1424.341801 1.4365 BFGS: 1089 13:47:46 -1424.390690 1.4442 BFGS: 1090 13:47:46 -1424.439147 1.4501 BFGS: 1091 13:47:46 -1424.487154 1.4573 BFGS: 1092 13:47:46 -1424.534734 1.4632 BFGS: 1093 13:47:46 -1424.581941 1.4699 BFGS: 1094 13:47:46 -1424.628390 1.4765 BFGS: 1095 13:47:47 -1424.674548 1.4825 BFGS: 1096 13:47:47 -1424.720309 1.4886 BFGS: 1097 13:47:47 -1424.765700 1.4945 BFGS: 1098 13:47:47 -1424.810686 1.5003 BFGS: 1099 13:47:47 -1424.855292 1.5060 BFGS: 1100 13:47:47 -1424.899525 1.5116 BFGS: 1101 13:47:47 -1424.943247 1.5173 BFGS: 1102 13:47:48 -1424.986679 1.5224 BFGS: 1103 13:47:48 -1425.029707 1.5280 BFGS: 1104 13:47:48 -1425.072374 1.5329 BFGS: 1105 13:47:48 -1425.114657 1.5383 BFGS: 1106 13:47:48 -1425.156570 1.5431 BFGS: 1107 13:47:48 -1425.198126 1.5481 BFGS: 1108 13:47:48 -1425.239323 1.5526 BFGS: 1109 13:47:49 -1425.280147 1.5576 BFGS: 1110 13:47:49 -1425.320618 1.5619 BFGS: 1111 13:47:49 -1425.360857 1.5667 BFGS: 1112 13:47:49 -1425.400455 1.5678 BFGS: 1113 13:47:49 -1425.439772 1.5767 BFGS: 1114 13:47:49 -1425.478788 1.5779 BFGS: 1115 13:47:49 -1425.517441 1.5850 BFGS: 1116 13:47:49 -1425.555799 1.5870 BFGS: 1117 13:47:50 -1425.593756 1.5927 BFGS: 1118 13:47:50 -1425.631430 1.5953 BFGS: 1119 13:47:50 -1425.668770 1.5992 BFGS: 1120 13:47:50 -1425.705769 1.6028 BFGS: 1121 13:47:50 -1425.742463 1.6080 BFGS: 1122 13:47:50 -1425.778855 1.6104 BFGS: 1123 13:47:50 -1425.814948 1.6154 BFGS: 1124 13:47:50 -1425.850658 1.6180 BFGS: 1125 13:47:51 -1425.886071 1.6223 BFGS: 1126 13:47:51 -1425.921171 1.6252 BFGS: 1127 13:47:51 -1425.955968 1.6292 BFGS: 1128 13:47:51 -1425.990454 1.6320 BFGS: 1129 13:47:51 -1426.024635 1.6359 BFGS: 1130 13:47:51 -1426.058507 1.6386 BFGS: 1131 13:47:51 -1426.092085 1.6423 BFGS: 1132 13:47:51 -1426.125351 1.6450 BFGS: 1133 13:47:52 -1426.158325 1.6486 BFGS: 1134 13:47:52 -1426.190989 1.6512 BFGS: 1135 13:47:52 -1426.223362 1.6546 BFGS: 1136 13:47:52 -1426.255600 1.6571 BFGS: 1137 13:47:52 -1426.287299 1.6614 BFGS: 1138 13:47:52 -1426.318727 1.6641 BFGS: 1139 13:47:52 -1426.349904 1.6673 BFGS: 1140 13:47:52 -1426.380776 1.6697 BFGS: 1141 13:47:53 -1426.411406 1.6727 BFGS: 1142 13:47:53 -1426.441707 1.6751 BFGS: 1143 13:47:53 -1426.471760 1.6780 BFGS: 1144 13:47:53 -1426.501483 1.6803 BFGS: 1145 13:47:53 -1426.530954 1.6831 BFGS: 1146 13:47:53 -1426.560091 1.6852 BFGS: 1147 13:47:53 -1426.588974 1.6879 BFGS: 1148 13:47:54 -1426.617522 1.6900 BFGS: 1149 13:47:54 -1426.645814 1.6926 BFGS: 1150 13:47:54 -1426.673768 1.6945 BFGS: 1151 13:47:54 -1426.701464 1.6970 BFGS: 1152 13:47:54 -1426.728820 1.6989 BFGS: 1153 13:47:54 -1426.755910 1.7013 BFGS: 1154 13:47:54 -1426.782659 1.7030 BFGS: 1155 13:47:54 -1426.809147 1.7054 BFGS: 1156 13:47:55 -1426.835288 1.7070 BFGS: 1157 13:47:55 -1426.861167 1.7093 BFGS: 1158 13:47:55 -1426.886786 1.7063 BFGS: 1159 13:47:55 -1426.911979 1.7127 BFGS: 1160 13:47:55 -1426.936856 1.7137 BFGS: 1161 13:47:55 -1426.961516 1.7167 BFGS: 1162 13:47:56 -1426.985785 1.7177 BFGS: 1163 13:47:56 -1427.009819 1.7199 BFGS: 1164 13:47:56 -1427.033461 1.7214 BFGS: 1165 13:47:56 -1427.056848 1.7230 BFGS: 1166 13:47:56 -1427.079846 1.7248 BFGS: 1167 13:47:56 -1427.102580 1.7258 BFGS: 1168 13:47:56 -1427.124931 1.7285 BFGS: 1169 13:47:56 -1427.146996 1.7282 BFGS: 1170 13:47:57 -1427.168672 1.7318 BFGS: 1171 13:47:57 -1427.190036 1.7303 BFGS: 1172 13:47:57 -1427.211016 1.7349 BFGS: 1173 13:47:57 -1427.231666 1.7324 BFGS: 1174 13:47:57 -1427.251934 1.7376 BFGS: 1175 13:47:57 -1427.271851 1.7347 BFGS: 1176 13:47:57 -1427.291395 1.7398 BFGS: 1177 13:47:57 -1427.310568 1.7373 BFGS: 1178 13:47:58 -1427.329376 1.7415 BFGS: 1179 13:47:58 -1427.347800 1.7400 BFGS: 1180 13:47:58 -1427.365860 1.7430 BFGS: 1181 13:47:58 -1427.383527 1.7424 BFGS: 1182 13:47:58 -1427.400826 1.7447 BFGS: 1183 13:47:58 -1427.417735 1.7445 BFGS: 1184 13:47:58 -1427.434258 1.7461 BFGS: 1185 13:47:59 -1427.450386 1.7475 BFGS: 1186 13:47:59 -1427.466113 1.7479 BFGS: 1187 13:47:59 -1427.481439 1.7488 BFGS: 1188 13:47:59 -1427.496434 1.7509 BFGS: 1189 13:47:59 -1427.510952 1.7511 BFGS: 1190 13:47:59 -1427.525085 1.7527 BFGS: 1191 13:47:59 -1427.538770 1.7538 BFGS: 1192 13:48:00 -1427.552051 1.7546 BFGS: 1193 13:48:00 -1427.564920 1.7551 BFGS: 1194 13:48:00 -1427.577318 1.7557 BFGS: 1195 13:48:00 -1427.589330 1.7567 BFGS: 1196 13:48:00 -1427.600881 1.7574 BFGS: 1197 13:48:00 -1427.612019 1.7583 BFGS: 1198 13:48:00 -1427.622710 1.7597 BFGS: 1199 13:48:00 -1427.633299 1.7601 BFGS: 1200 13:48:01 -1427.643602 1.7669 BFGS: 1201 13:48:01 -1427.653272 1.7664 BFGS: 1202 13:48:01 -1427.662405 1.7718 BFGS: 1203 13:48:01 -1427.671015 1.7720 BFGS: 1204 13:48:01 -1427.679139 1.7770 BFGS: 1205 13:48:01 -1427.686774 1.7772 BFGS: 1206 13:48:01 -1427.693939 1.7819 BFGS: 1207 13:48:01 -1427.700626 1.7822 BFGS: 1208 13:48:01 -1427.706849 1.7870 BFGS: 1209 13:48:01 -1427.712596 1.7875 BFGS: 1210 13:48:02 -1427.717894 1.7924 BFGS: 1211 13:48:02 -1427.722736 1.7933 BFGS: 1212 13:48:02 -1427.727153 1.7984 BFGS: 1213 13:48:02 -1427.731147 1.8007 BFGS: 1214 13:48:02 -1427.734770 1.8073 BFGS: 1215 13:48:02 -1427.738075 1.8107 BFGS: 1216 13:48:02 -1427.741190 1.8204 BFGS: 1217 13:48:02 -1427.744313 1.8256 BFGS: 1218 13:48:03 -1427.747918 1.8439 BFGS: 1219 13:48:03 -1427.752963 1.8542 BFGS: 1220 13:48:03 -1427.758628 1.8925 BFGS: 1221 13:48:03 -1427.764803 1.8932 BFGS: 1222 13:48:03 -1427.767243 1.9075 BFGS: 1223 13:48:03 -1427.768777 1.9049 BFGS: 1224 13:48:03 -1427.769612 1.8947 BFGS: 1225 13:48:03 -1427.769915 1.9019 BFGS: 1226 13:48:03 -1427.770053 1.8895 BFGS: 1227 13:48:03 -1427.770102 1.8969 BFGS: 1228 13:48:04 -1427.770255 1.9055 BFGS: 1229 13:48:04 -1427.770678 1.9156 BFGS: 1230 13:48:04 -1427.771357 1.9192 BFGS: 1231 13:48:04 -1427.772876 1.9106 BFGS: 1232 13:48:04 -1427.776193 1.8932 BFGS: 1233 13:48:04 -1427.784196 1.8382 BFGS: 1234 13:48:04 -1427.803362 1.7720 BFGS: 1235 13:48:04 -1427.839071 1.6477 BFGS: 1236 13:48:04 -1427.900435 1.5454 BFGS: 1237 13:48:04 -1427.995205 1.4108 BFGS: 1238 13:48:05 -1428.132218 1.3873 BFGS: 1239 13:48:05 -1428.314147 1.3861 BFGS: 1240 13:48:05 -1428.543396 1.3735 BFGS: 1241 13:48:05 -1428.801359 1.3500 BFGS: 1242 13:48:05 -1429.024122 1.3236 BFGS: 1243 13:48:05 -1429.226115 1.2956 BFGS: 1244 13:48:05 -1429.414169 1.2665 BFGS: 1245 13:48:05 -1429.591876 1.2371 BFGS: 1246 13:48:05 -1429.759808 1.2074 BFGS: 1247 13:48:06 -1429.921558 1.1773 BFGS: 1248 13:48:06 -1430.075699 1.1480 BFGS: 1249 13:48:06 -1430.226104 1.1172 BFGS: 1250 13:48:06 -1430.370574 1.0864 BFGS: 1251 13:48:06 -1430.510906 1.0554 BFGS: 1252 13:48:06 -1430.646741 1.0247 BFGS: 1253 13:48:06 -1430.778106 0.9938 BFGS: 1254 13:48:06 -1430.905117 0.9632 BFGS: 1255 13:48:07 -1431.026479 0.9327 BFGS: 1256 13:48:07 -1431.145054 0.9020 BFGS: 1257 13:48:07 -1431.259515 0.8714 BFGS: 1258 13:48:07 -1431.369929 0.8409 BFGS: 1259 13:48:07 -1431.476291 0.8109 BFGS: 1260 13:48:07 -1431.577770 0.7812 BFGS: 1261 13:48:07 -1431.675938 0.7516 BFGS: 1262 13:48:07 -1431.769564 0.7251 BFGS: 1263 13:48:07 -1431.854375 0.6972 BFGS: 1264 13:48:08 -1431.940326 0.6679 BFGS: 1265 13:48:08 -1432.023014 0.6385 BFGS: 1266 13:48:08 -1432.102183 0.6093 BFGS: 1267 13:48:08 -1432.177717 0.5802 BFGS: 1268 13:48:08 -1432.249579 0.5513 BFGS: 1269 13:48:08 -1432.317759 0.5225 BFGS: 1270 13:48:08 -1432.382262 0.4939 BFGS: 1271 13:48:08 -1432.443101 0.4654 BFGS: 1272 13:48:08 -1432.500295 0.4371 BFGS: 1273 13:48:09 -1432.553865 0.4090 BFGS: 1274 13:48:09 -1432.603843 0.3812 BFGS: 1275 13:48:09 -1432.650100 0.3534 BFGS: 1276 13:48:09 -1432.692943 0.3258 BFGS: 1277 13:48:09 -1432.732279 0.2983 BFGS: 1278 13:48:09 -1432.768126 0.2710 BFGS: 1279 13:48:09 -1432.800509 0.2439 BFGS: 1280 13:48:09 -1432.829495 0.2172 BFGS: 1281 13:48:09 -1432.854870 0.1907 BFGS: 1282 13:48:10 -1432.877105 0.1662 BFGS: 1283 13:48:10 -1432.895115 0.1411 BFGS: 1284 13:48:10 -1432.910789 0.1151 BFGS: 1285 13:48:10 -1432.923393 0.0891 BFGS: 1286 13:48:10 -1432.932841 0.0636 BFGS: 1287 13:48:10 -1432.939095 0.0380 BFGS: 1288 13:48:10 -1432.942219 0.0124 BFGS: 1289 13:48:10 -1432.942596 0.0006 BFGS: 1290 13:48:10 -1432.942596 0.0005 BFGS: 1291 13:48:10 -1432.942596 0.0003 BFGS: 1292 13:48:11 -1432.942596 0.0002 BFGS: 1293 13:48:11 -1432.942596 0.0001 BFGS: 1294 13:48:11 -1432.942596 0.0000 BFGS: 1295 13:48:11 -1432.942596 0.0000 BFGS: 1296 13:48:11 -1432.942596 0.0000 BFGS: 1297 13:48:11 -1432.942596 0.0000 BFGS: 1298 13:48:11 -1432.942596 0.0000 BFGS: 1299 13:48:11 -1432.942596 0.0000 BFGS: 1300 13:48:11 -1432.942596 0.0000 BFGS: 1301 13:48:12 -1432.942596 0.0000 BFGS: 1302 13:48:12 -1432.942596 0.0000 BFGS: 1303 13:48:12 -1432.942596 0.0000 BFGS: 1304 13:48:12 -1432.942596 0.0000 BFGS: 1305 13:48:12 -1432.942596 0.0000 BFGS: 1306 13:48:12 -1432.942596 0.0000 Minimization converged after 1306 steps. Maximum force component: 8.18361014279059e-09 eV/Angstrom Maximum stress component: 1.2056149678693148e-11 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 = [[3.43162064e-31 0.00000000e+00 3.74028104e-31] [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] 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55.05992180088996]]) forces = [[ 5.63155329e-30 9.75413643e-30 1.93042754e-28] [ 5.63155329e-30 9.75413643e-30 7.72171018e-29] [ 8.44732994e-30 1.46312046e-29 1.15825653e-28] [ 1.68946599e-29 -9.75413643e-30 1.58657014e-28] [-4.78691032e-45 -9.72468300e-44 1.93042754e-28] [-1.91476413e-45 -3.88987320e-44 7.72171018e-29] [-8.79376473e-26 -1.78484584e-24 3.54310081e-09] [ 8.78954106e-26 1.78484584e-24 -3.54310081e-09] [-8.78714765e-26 -1.78484584e-24 3.54310081e-09] [ 8.78886131e-26 1.78484096e-24 -3.54310081e-09] [-8.78644371e-26 -1.78483608e-24 3.54310081e-09] [ 8.78925948e-26 1.78488485e-24 -3.54310081e-09] [ 8.79038579e-26 1.78482633e-24 -3.54310081e-09] [-8.79151210e-26 -1.78484584e-24 3.54310081e-09] [ 8.79038579e-26 1.78482633e-24 -3.54310081e-09] [-8.79094895e-26 -1.78488973e-24 3.54310081e-09] [ 8.78588055e-26 1.78482633e-24 -3.54310081e-09] [-8.79087855e-26 -1.78488973e-24 3.54310081e-09] [-5.86701655e-26 -1.19194589e-24 2.36611784e-09] [ 5.86870601e-26 1.19193614e-24 -2.36611784e-09] [-5.86729812e-26 -1.19194833e-24 2.36611784e-09] [ 5.86743891e-26 1.19195321e-24 -2.36611784e-09] [-5.86814286e-26 -1.19194589e-24 2.36611784e-09] [ 5.86842443e-26 1.19195077e-24 -2.36611784e-09] [ 5.86955075e-26 1.19195077e-24 -2.36611784e-09] [-5.86673497e-26 -1.19196052e-24 2.36611784e-09] [ 5.86870601e-26 1.19194589e-24 -2.36611784e-09] [-5.86673497e-26 -1.19197028e-24 2.36611784e-09] [ 5.86898759e-26 1.19194102e-24 -2.36611784e-09] [-5.86687576e-26 -1.19196296e-24 2.36611784e-09] [ 5.81819397e-10 6.19496219e-27 -1.01987652e-26] [-2.90909699e-10 5.03870378e-10 -2.04271289e-25] [-2.90909699e-10 -5.03870378e-10 2.14553303e-25] [ 5.81819397e-10 6.23397874e-27 -1.00998307e-26] [-2.90909699e-10 5.03870378e-10 -2.04237506e-25] [-2.90909699e-10 -5.03870378e-10 2.14511075e-25] [ 5.81819397e-10 6.21447046e-27 -1.02156564e-26] [-2.90909699e-10 5.03870378e-10 -2.04266462e-25] [-2.90909699e-10 -5.03870378e-10 2.14540032e-25] [-5.81819397e-10 -6.35102837e-27 1.01577436e-26] [ 2.90909699e-10 -5.03870378e-10 2.04247158e-25] [ 2.90909699e-10 5.03870378e-10 -2.14530380e-25] [-5.81819397e-10 -6.23397874e-27 1.01770478e-26] [ 2.90909699e-10 -5.03870378e-10 2.04256810e-25] [ 2.90909699e-10 5.03870378e-10 -2.14395250e-25] [-5.81819397e-10 -6.33152010e-27 1.01529175e-26] [ 2.90909699e-10 -5.03870378e-10 2.04346696e-25] [ 2.90909699e-10 5.03870378e-10 -2.14472467e-25] [ 1.11720290e-09 2.71531564e-09 1.44818861e-09] [-2.91013378e-09 -3.90131727e-10 1.44818861e-09] [ 1.79293087e-09 -2.32518391e-09 1.44818861e-09] [ 1.79293087e-09 2.32518391e-09 -1.44818861e-09] [ 1.11720290e-09 -2.71531564e-09 -1.44818861e-09] [-2.91013378e-09 3.90131727e-10 -1.44818861e-09] [ 1.11720290e-09 2.71531564e-09 1.44818861e-09] [-2.91013378e-09 -3.90131727e-10 1.44818861e-09] [ 1.79293087e-09 -2.32518391e-09 1.44818861e-09] [ 1.79293087e-09 2.32518391e-09 -1.44818861e-09] [ 1.11720290e-09 -2.71531564e-09 -1.44818861e-09] [-2.91013378e-09 3.90131727e-10 -1.44818861e-09] [ 1.11720290e-09 2.71531564e-09 1.44818861e-09] [-2.91013378e-09 -3.90131727e-10 1.44818861e-09] [ 1.79293087e-09 -2.32518391e-09 1.44818861e-09] [ 1.79293087e-09 2.32518391e-09 -1.44818861e-09] [ 1.11720290e-09 -2.71531564e-09 -1.44818861e-09] [-2.91013378e-09 3.90131727e-10 -1.44818861e-09] [-1.11720290e-09 -2.71531564e-09 -1.44818861e-09] [ 2.91013378e-09 3.90131727e-10 -1.44818861e-09] [-1.79293087e-09 2.32518391e-09 -1.44818861e-09] [-1.79293087e-09 -2.32518391e-09 1.44818861e-09] [-1.11720290e-09 2.71531564e-09 1.44818861e-09] [ 2.91013378e-09 -3.90131727e-10 1.44818861e-09] [-1.11720290e-09 -2.71531564e-09 -1.44818861e-09] [ 2.91013378e-09 3.90131727e-10 -1.44818861e-09] [-1.79293087e-09 2.32518391e-09 -1.44818861e-09] [-1.79293087e-09 -2.32518391e-09 1.44818861e-09] [-1.11720290e-09 2.71531564e-09 1.44818861e-09] [ 2.91013378e-09 -3.90131727e-10 1.44818861e-09] [-1.11720290e-09 -2.71531564e-09 -1.44818861e-09] [ 2.91013378e-09 3.90131727e-10 -1.44818861e-09] [-1.79293087e-09 2.32518391e-09 -1.44818861e-09] [-1.79293087e-09 -2.32518391e-09 1.44818861e-09] [-1.11720290e-09 2.71531564e-09 1.44818861e-09] [ 2.91013378e-09 -3.90131727e-10 1.44818861e-09] [-2.02907690e-25 -4.12256875e-24 8.18361014e-09] [ 2.02947110e-25 4.12252974e-24 -8.18361014e-09] [-2.02927400e-25 -4.12255900e-24 8.18361014e-09] [ 2.02947110e-25 4.12252974e-24 -8.18361014e-09] [-2.02930216e-25 -4.12255900e-24 8.18361014e-09] [ 2.02964005e-25 4.12253949e-24 -8.18361014e-09] [ 2.02976764e-25 4.12251023e-24 -8.18361014e-09] [-2.03006242e-25 -4.12252974e-24 8.18361014e-09] [ 2.02955558e-25 4.12255412e-24 -8.18361014e-09] [-2.02942887e-25 -4.12260533e-24 8.18361014e-09] [ 2.02890795e-25 4.12254925e-24 -8.18361014e-09] [-2.02952742e-25 -4.12259802e-24 8.18361014e-09] [ 7.01703127e-26 1.42626581e-24 -2.83113581e-09] [-7.01815758e-26 -1.42620729e-24 2.83113581e-09] [ 7.01872073e-26 1.42623655e-24 -2.83113581e-09] [-7.02041020e-26 -1.42620729e-24 2.83113581e-09] [ 7.01703127e-26 1.42626581e-24 -2.83113581e-09] [-7.01815758e-26 -1.42620729e-24 2.83113581e-09] [-7.01928389e-26 -1.42622680e-24 2.83113581e-09] [ 7.01984704e-26 1.42621704e-24 -2.83113581e-09] [-7.02041020e-26 -1.42620729e-24 2.83113581e-09] [ 7.01872073e-26 1.42619753e-24 -2.83113581e-09] [-7.01900231e-26 -1.42622192e-24 2.83113581e-09] [ 7.02041020e-26 1.42620729e-24 -2.83113581e-09] [-2.03694029e-09 -2.19421466e-26 3.56248536e-26] [ 1.01847014e-09 -1.76404203e-09 7.15236178e-25] [ 1.01847014e-09 1.76404203e-09 -7.50949108e-25] [-2.03694029e-09 -2.20006714e-26 3.55910711e-26] [ 1.01847014e-09 -1.76404203e-09 7.15350797e-25] [ 1.01847014e-09 1.76404203e-09 -7.50874304e-25] [-2.03694029e-09 -2.19421466e-26 3.57068968e-26] [ 1.01847014e-09 -1.76404203e-09 7.15379754e-25] [ 1.01847014e-09 1.76404203e-09 -7.51009434e-25] [ 2.03694029e-09 2.19226383e-26 -3.55138540e-26] [-1.01847014e-09 1.76404203e-09 -7.15302537e-25] [-1.01847014e-09 -1.76404203e-09 7.50854999e-25] [ 2.03694029e-09 2.19616549e-26 -3.55331583e-26] [-1.01847014e-09 1.76404203e-09 -7.15254276e-25] [-1.01847014e-09 -1.76404203e-09 7.51048042e-25] [ 2.03694029e-09 2.19128842e-26 -3.56875925e-26] [-1.01847014e-09 1.76404203e-09 -7.15292885e-25] [-1.01847014e-09 -1.76404203e-09 7.50951521e-25] [-1.85964225e-09 -1.68200242e-09 -2.76012415e-09] [ 2.38647795e-09 -7.69496218e-10 -2.76012415e-09] [-5.26835702e-10 2.45149864e-09 -2.76012415e-09] [-5.26835702e-10 -2.45149864e-09 2.76012415e-09] [-1.85964225e-09 1.68200242e-09 2.76012415e-09] [ 2.38647795e-09 7.69496218e-10 2.76012415e-09] [-1.85964225e-09 -1.68200242e-09 -2.76012415e-09] [ 2.38647795e-09 -7.69496218e-10 -2.76012415e-09] [-5.26835702e-10 2.45149864e-09 -2.76012415e-09] [-5.26835702e-10 -2.45149864e-09 2.76012415e-09] [-1.85964225e-09 1.68200242e-09 2.76012415e-09] [ 2.38647795e-09 7.69496218e-10 2.76012415e-09] [-1.85964225e-09 -1.68200242e-09 -2.76012415e-09] [ 2.38647795e-09 -7.69496218e-10 -2.76012415e-09] [-5.26835702e-10 2.45149864e-09 -2.76012415e-09] [-5.26835702e-10 -2.45149864e-09 2.76012415e-09] [-1.85964225e-09 1.68200242e-09 2.76012415e-09] [ 2.38647795e-09 7.69496218e-10 2.76012415e-09] [ 1.85964225e-09 1.68200242e-09 2.76012415e-09] [-2.38647795e-09 7.69496218e-10 2.76012415e-09] [ 5.26835702e-10 -2.45149864e-09 2.76012415e-09] [ 5.26835702e-10 2.45149864e-09 -2.76012415e-09] [ 1.85964225e-09 -1.68200242e-09 -2.76012415e-09] [-2.38647795e-09 -7.69496218e-10 -2.76012415e-09] [ 1.85964225e-09 1.68200242e-09 2.76012415e-09] [-2.38647795e-09 7.69496218e-10 2.76012415e-09] [ 5.26835702e-10 -2.45149864e-09 2.76012415e-09] [ 5.26835702e-10 2.45149864e-09 -2.76012415e-09] [ 1.85964225e-09 -1.68200242e-09 -2.76012415e-09] [-2.38647795e-09 -7.69496218e-10 -2.76012415e-09] [ 1.85964225e-09 1.68200242e-09 2.76012415e-09] [-2.38647795e-09 7.69496218e-10 2.76012415e-09] [ 5.26835702e-10 -2.45149864e-09 2.76012415e-09] [ 5.26835702e-10 2.45149864e-09 -2.76012415e-09] [ 1.85964225e-09 -1.68200242e-09 -2.76012415e-09] [-2.38647795e-09 -7.69496218e-10 -2.76012415e-09] [-3.58361354e-10 -6.68445820e-10 2.58566696e-10] [ 7.58071739e-10 2.38728737e-11 2.58566696e-10] [-3.99710384e-10 6.44572947e-10 2.58566696e-10] [-3.99710384e-10 -6.44572947e-10 -2.58566696e-10] [-3.58361354e-10 6.68445820e-10 -2.58566696e-10] [ 7.58071739e-10 -2.38728737e-11 -2.58566696e-10] [-3.58361354e-10 -6.68445820e-10 2.58566696e-10] [ 7.58071739e-10 2.38728737e-11 2.58566696e-10] [-3.99710384e-10 6.44572947e-10 2.58566696e-10] [-3.99710384e-10 -6.44572947e-10 -2.58566696e-10] [-3.58361354e-10 6.68445820e-10 -2.58566696e-10] [ 7.58071739e-10 -2.38728737e-11 -2.58566696e-10] [-3.58361354e-10 -6.68445820e-10 2.58566696e-10] [ 7.58071739e-10 2.38728737e-11 2.58566696e-10] [-3.99710384e-10 6.44572947e-10 2.58566696e-10] [-3.99710384e-10 -6.44572947e-10 -2.58566696e-10] [-3.58361354e-10 6.68445820e-10 -2.58566696e-10] [ 7.58071739e-10 -2.38728737e-11 -2.58566696e-10] [ 3.58361354e-10 6.68445820e-10 -2.58566696e-10] [-7.58071739e-10 -2.38728737e-11 -2.58566696e-10] [ 3.99710384e-10 -6.44572947e-10 -2.58566696e-10] [ 3.99710384e-10 6.44572947e-10 2.58566696e-10] [ 3.58361354e-10 -6.68445820e-10 2.58566696e-10] [-7.58071739e-10 2.38728737e-11 2.58566696e-10] [ 3.58361354e-10 6.68445820e-10 -2.58566696e-10] [-7.58071739e-10 -2.38728737e-11 -2.58566696e-10] [ 3.99710384e-10 -6.44572947e-10 -2.58566696e-10] [ 3.99710384e-10 6.44572947e-10 2.58566696e-10] [ 3.58361354e-10 -6.68445820e-10 2.58566696e-10] [-7.58071739e-10 2.38728737e-11 2.58566696e-10] [ 3.58361354e-10 6.68445820e-10 -2.58566696e-10] [-7.58071739e-10 -2.38728737e-11 -2.58566696e-10] [ 3.99710384e-10 -6.44572947e-10 -2.58566696e-10] [ 3.99710384e-10 6.44572947e-10 2.58566696e-10] [ 3.58361354e-10 -6.68445820e-10 2.58566696e-10] [-7.58071739e-10 2.38728737e-11 2.58566696e-10]] stress = [ 1.20561497e-11 1.20561497e-11 7.45307595e-12 1.14045716e-26 -3.43977833e-27 1.32306290e-28] energy per atom = -7.2370838194105485 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0