element(s): ['C', 'Si'] AFLOW prototype label: AB_hR18_160_9a_9a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'x11', 'x12', 'x13', 'x14', 'x15', 'x16', 'x17', 'x18'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0946001', '22.089018', '0.17601955', '0.32398992', '0.39810486', '0.47216688', '0.54633246', '0.62037419', '0.76856867', '0.91679384', '0.027799468', '0.88895532', '0.74070811', '0.5926269', '0.51853518', '0.44441089', '0.37031733', '0.29622678', '0.14813217', '0.99993749'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.17601955] [0. 0. 0.32398992] [0. 0. 0.39810486] [0. 0. 0.47216688] [0. 0. 0.54633246] [0. 0. 0.62037419] [0. 0. 0.76856867] [0. 0. 0.91679384] [0. 0. 0.02779947] [0. 0. 0.88895532] [0. 0. 0.74070811] [0. 0. 0.5926269 ] [0. 0. 0.51853518] [0. 0. 0.44441089] [0. 0. 0.37031733] [0. 0. 0.29622678] [0. 0. 0.14813217] [0. 0. 0.99993749]] spacegroup = 160 cell = [[3.0946, 0, 0], [-1.5473, 2.6800022145513, 0], [0, 0, 68.3567]] ========================================= Step Time Energy fmax BFGS: 0 12:17:34 -727.150052 12.231532 BFGS: 1 12:17:35 -728.906712 11.977859 BFGS: 2 12:17:35 -730.653196 11.880210 BFGS: 3 12:17:35 -732.377716 11.760768 BFGS: 4 12:17:35 -734.092054 11.668951 BFGS: 5 12:17:36 -735.784768 11.549509 BFGS: 6 12:17:36 -737.464594 11.448978 BFGS: 7 12:17:36 -739.123376 11.325728 BFGS: 8 12:17:37 -740.767225 11.216874 BFGS: 9 12:17:37 -742.390797 11.091759 BFGS: 10 12:17:37 -743.996852 10.982990 BFGS: 11 12:17:37 -745.581650 10.875323 BFGS: 12 12:17:37 -747.141841 10.755573 BFGS: 13 12:17:37 -748.683003 10.627532 BFGS: 14 12:17:38 -750.202779 10.490597 BFGS: 15 12:17:38 -751.701565 10.352505 BFGS: 16 12:17:38 -753.179210 10.213315 BFGS: 17 12:17:39 -754.633488 10.064944 BFGS: 18 12:17:39 -756.066303 9.921412 BFGS: 19 12:17:39 -757.474277 9.764642 BFGS: 20 12:17:39 -758.859813 9.614289 BFGS: 21 12:17:40 -760.220001 9.453182 BFGS: 22 12:17:40 -761.555634 9.289072 BFGS: 23 12:17:40 -762.866841 9.128631 BFGS: 24 12:17:40 -764.150740 8.953964 BFGS: 25 12:17:40 -765.409197 8.780418 BFGS: 26 12:17:41 -766.641400 8.609911 BFGS: 27 12:17:41 -767.843845 8.419332 BFGS: 28 12:17:41 -769.019789 8.241487 BFGS: 29 12:17:41 -770.167031 8.057365 BFGS: 30 12:17:42 -771.283411 7.849370 BFGS: 31 12:17:42 -772.372695 7.672403 BFGS: 32 12:17:42 -773.428699 7.459166 BFGS: 33 12:17:42 -774.454621 7.252722 BFGS: 34 12:17:42 -775.450463 7.065454 BFGS: 35 12:17:43 -776.409343 6.814991 BFGS: 36 12:17:43 -777.341798 6.648030 BFGS: 37 12:17:43 -778.234181 6.382457 BFGS: 38 12:17:43 -779.097668 6.192266 BFGS: 39 12:17:44 -779.928448 5.970380 BFGS: 40 12:17:44 -780.731089 5.730287 BFGS: 41 12:17:44 -781.503077 5.519017 BFGS: 42 12:17:44 -782.234435 5.252265 BFGS: 43 12:17:45 -782.930636 5.024813 BFGS: 44 12:17:45 -783.587542 4.761054 BFGS: 45 12:17:45 -784.206941 4.518350 BFGS: 46 12:17:45 -784.787274 4.253998 BFGS: 47 12:17:46 -785.329953 4.010639 BFGS: 48 12:17:46 -785.834052 3.750559 BFGS: 49 12:17:46 -786.297659 3.479813 BFGS: 50 12:17:47 -786.721229 3.214043 BFGS: 51 12:17:47 -787.104035 2.939794 BFGS: 52 12:17:47 -787.446273 2.667217 BFGS: 53 12:17:48 -787.747969 2.393089 BFGS: 54 12:17:48 -788.009282 2.114596 BFGS: 55 12:17:48 -788.230819 1.842094 BFGS: 56 12:17:48 -788.412709 1.565049 BFGS: 57 12:17:48 -788.555927 1.293221 BFGS: 58 12:17:48 -788.661850 1.029907 BFGS: 59 12:17:49 -788.732564 0.764805 BFGS: 60 12:17:49 -788.771467 0.532734 BFGS: 61 12:17:49 -788.784695 0.308494 BFGS: 62 12:17:50 -788.789413 0.335756 BFGS: 63 12:17:50 -788.803354 0.431501 BFGS: 64 12:17:51 -788.826425 0.772292 BFGS: 65 12:17:51 -788.848450 1.170444 BFGS: 66 12:17:51 -788.869446 1.575462 BFGS: 67 12:17:52 -788.889745 2.020918 BFGS: 68 12:17:52 -788.908170 2.470831 BFGS: 69 12:17:52 -788.924454 2.958708 BFGS: 70 12:17:53 -788.939466 3.372194 BFGS: 71 12:17:53 -788.954944 3.843233 BFGS: 72 12:17:53 -788.971625 4.222691 BFGS: 73 12:17:54 -788.992436 4.605037 BFGS: 74 12:17:54 -789.046718 4.325316 BFGS: 75 12:17:54 -789.094789 4.455598 BFGS: 76 12:17:55 -789.144208 4.752830 BFGS: 77 12:17:55 -789.198693 4.912248 BFGS: 78 12:17:56 -789.254689 5.214177 BFGS: 79 12:17:56 -789.317408 5.222611 BFGS: 80 12:17:57 -789.383728 4.883691 BFGS: 81 12:17:57 -789.453116 5.068493 BFGS: 82 12:17:57 -789.528718 5.274795 BFGS: 83 12:17:58 -789.609267 5.481683 BFGS: 84 12:17:58 -789.695683 5.675187 BFGS: 85 12:17:59 -789.788587 5.858508 BFGS: 86 12:17:59 -789.888635 6.029930 BFGS: 87 12:18:00 -789.996519 6.188179 BFGS: 88 12:18:00 -790.112833 6.334835 BFGS: 89 12:18:01 -790.238279 6.466756 BFGS: 90 12:18:01 -790.373423 6.586900 BFGS: 91 12:18:02 -790.518944 6.691405 BFGS: 92 12:18:02 -790.675378 6.783652 BFGS: 93 12:18:02 -790.843562 6.859743 BFGS: 94 12:18:03 -791.026242 6.899004 BFGS: 95 12:18:03 -791.220835 6.950049 BFGS: 96 12:18:04 -791.428557 6.977357 BFGS: 97 12:18:04 -791.649868 6.994215 BFGS: 98 12:18:04 -791.885930 6.992149 BFGS: 99 12:18:05 -792.136949 6.972907 BFGS: 100 12:18:05 -792.404108 6.928565 BFGS: 101 12:18:05 -792.686139 6.884322 BFGS: 102 12:18:05 -792.985580 6.810919 BFGS: 103 12:18:06 -793.300945 6.732732 BFGS: 104 12:18:07 -793.635134 6.622143 BFGS: 105 12:18:07 -793.988088 6.498176 BFGS: 106 12:18:07 -794.361275 6.348793 BFGS: 107 12:18:08 -794.756504 6.178791 BFGS: 108 12:18:08 -795.175971 5.973396 BFGS: 109 12:18:09 -795.621175 5.743166 BFGS: 110 12:18:09 -796.098143 5.486544 BFGS: 111 12:18:10 -796.611684 5.287048 BFGS: 112 12:18:10 -797.170247 5.515561 BFGS: 113 12:18:11 -797.787343 5.766052 BFGS: 114 12:18:11 -798.477884 6.044349 BFGS: 115 12:18:11 -799.261062 6.346630 BFGS: 116 12:18:12 -800.154695 6.687278 BFGS: 117 12:18:12 -801.190731 7.061859 BFGS: 118 12:18:13 -802.390969 7.459583 BFGS: 119 12:18:13 -803.827295 7.910822 BFGS: 120 12:18:14 -805.586952 8.414437 BFGS: 121 12:18:14 -807.763348 8.964228 BFGS: 122 12:18:14 -810.543706 9.568678 BFGS: 123 12:18:15 -814.176667 10.222650 BFGS: 124 12:18:15 -819.181986 11.543323 BFGS: 125 12:18:15 -825.467171 12.916926 BFGS: 126 12:18:16 -832.276036 13.355497 BFGS: 127 12:18:16 -837.221461 12.979208 BFGS: 128 12:18:16 -844.508475 13.680991 BFGS: 129 12:18:17 -851.512679 13.511443 BFGS: 130 12:18:17 -855.455053 13.347108 BFGS: 131 12:18:17 -857.812223 13.315861 BFGS: 132 12:18:18 -859.542045 13.271060 BFGS: 133 12:18:18 -860.941850 13.214945 BFGS: 134 12:18:18 -862.149554 13.158154 BFGS: 135 12:18:19 -863.222576 13.099584 BFGS: 136 12:18:19 -864.198272 13.042898 BFGS: 137 12:18:19 -865.096733 12.989454 BFGS: 138 12:18:20 -865.931870 12.941875 BFGS: 139 12:18:20 -866.709626 12.907220 BFGS: 140 12:18:20 -867.433995 12.870011 BFGS: 141 12:18:20 -868.129327 12.836948 BFGS: 142 12:18:21 -868.791299 12.809355 BFGS: 143 12:18:21 -869.424838 12.789738 BFGS: 144 12:18:21 -870.039846 12.767995 BFGS: 145 12:18:22 -870.641435 12.754707 BFGS: 146 12:18:22 -871.296270 12.724967 BFGS: 147 12:18:22 -872.166768 12.655046 BFGS: 148 12:18:22 -873.465626 12.486787 BFGS: 149 12:18:23 -874.976095 12.272729 BFGS: 150 12:18:23 -876.438341 12.057144 BFGS: 151 12:18:23 -877.808842 11.852332 BFGS: 152 12:18:23 -879.092422 11.657799 BFGS: 153 12:18:24 -880.301026 11.472215 BFGS: 154 12:18:24 -881.445111 11.308609 BFGS: 155 12:18:24 -882.531519 11.156003 BFGS: 156 12:18:24 -883.570268 11.112649 BFGS: 157 12:18:24 -884.571531 11.467468 BFGS: 158 12:18:24 -885.545100 11.798976 BFGS: 159 12:18:24 -886.499598 12.103835 BFGS: 160 12:18:24 -887.443644 12.380949 BFGS: 161 12:18:24 -888.387606 12.625941 BFGS: 162 12:18:25 -889.340790 12.837909 BFGS: 163 12:18:25 -890.307734 13.015566 BFGS: 164 12:18:25 -891.271584 13.159269 BFGS: 165 12:18:26 -892.233961 13.273332 BFGS: 166 12:18:26 -893.192900 13.360772 BFGS: 167 12:18:26 -894.151624 13.427569 BFGS: 168 12:18:26 -895.113755 13.463821 BFGS: 169 12:18:26 -896.077824 13.499749 BFGS: 170 12:18:27 -897.057070 13.525925 BFGS: 171 12:18:27 -898.061898 13.545954 BFGS: 172 12:18:27 -899.113400 13.561750 BFGS: 173 12:18:27 -900.236029 13.575780 BFGS: 174 12:18:28 -901.480013 13.588812 BFGS: 175 12:18:28 -902.892806 13.604554 BFGS: 176 12:18:28 -904.631564 13.609812 BFGS: 177 12:18:28 -906.952610 13.581620 BFGS: 178 12:18:28 -910.408517 14.053671 BFGS: 179 12:18:29 -914.319661 14.790193 BFGS: 180 12:18:29 -918.792522 15.378179 BFGS: 181 12:18:29 -924.397785 15.901010 BFGS: 182 12:18:29 -932.271730 16.379520 BFGS: 183 12:18:29 -938.964482 16.627614 BFGS: 184 12:18:29 -944.040763 17.756695 BFGS: 185 12:18:30 -948.242885 19.010827 BFGS: 186 12:18:30 -952.033832 19.937226 BFGS: 187 12:18:30 -955.654106 20.673907 BFGS: 188 12:18:30 -959.232570 21.282277 BFGS: 189 12:18:31 -962.835469 21.791494 BFGS: 190 12:18:31 -966.501675 22.215937 BFGS: 191 12:18:31 -970.217979 22.549175 BFGS: 192 12:18:31 -973.969101 22.793810 BFGS: 193 12:18:31 -977.739753 22.949099 BFGS: 194 12:18:31 -981.508010 23.018645 BFGS: 195 12:18:31 -985.259193 23.008891 BFGS: 196 12:18:31 -988.971993 22.920905 BFGS: 197 12:18:32 -992.653886 22.768817 BFGS: 198 12:18:32 -996.278443 22.561180 BFGS: 199 12:18:32 -999.662701 22.316871 BFGS: 200 12:18:32 -1003.443341 22.020817 BFGS: 201 12:18:32 -1007.042638 21.689156 BFGS: 202 12:18:32 -1011.518964 21.192055 BFGS: 203 12:18:32 -1015.972001 20.593294 BFGS: 204 12:18:33 -1021.141244 19.749747 BFGS: 205 12:18:33 -1026.045614 18.828277 BFGS: 206 12:18:33 -1031.001136 17.769183 BFGS: 207 12:18:34 -1035.440679 17.393544 BFGS: 208 12:18:34 -1039.609303 17.282868 BFGS: 209 12:18:34 -1043.242095 17.156628 BFGS: 210 12:18:34 -1046.654520 17.024570 BFGS: 211 12:18:34 -1049.642180 16.885332 BFGS: 212 12:18:34 -1052.486077 16.733547 BFGS: 213 12:18:35 -1054.986323 16.584999 BFGS: 214 12:18:35 -1057.451532 16.438399 BFGS: 215 12:18:35 -1059.591447 16.276870 BFGS: 216 12:18:35 -1061.744621 16.141563 BFGS: 217 12:18:36 -1063.595395 15.966784 BFGS: 218 12:18:36 -1065.532526 15.815881 BFGS: 219 12:18:36 -1067.216501 15.641872 BFGS: 220 12:18:36 -1068.951830 15.488961 BFGS: 221 12:18:37 -1070.510733 15.301931 BFGS: 222 12:18:37 -1072.096688 15.130183 BFGS: 223 12:18:37 -1073.557343 15.128142 BFGS: 224 12:18:37 -1075.022272 15.080675 BFGS: 225 12:18:38 -1076.395294 15.073202 BFGS: 226 12:18:38 -1077.771525 15.000819 BFGS: 227 12:18:38 -1079.048043 14.997658 BFGS: 228 12:18:39 -1080.340225 14.942906 BFGS: 229 12:18:39 -1081.554304 14.928072 BFGS: 230 12:18:39 -1082.762288 14.885509 BFGS: 231 12:18:39 -1083.913305 14.868704 BFGS: 232 12:18:40 -1085.043653 14.834019 BFGS: 233 12:18:40 -1086.127801 14.817916 BFGS: 234 12:18:40 -1087.187893 14.793393 BFGS: 235 12:18:40 -1088.205482 14.780348 BFGS: 236 12:18:41 -1089.192686 14.768547 BFGS: 237 12:18:41 -1090.135851 14.768150 BFGS: 238 12:18:41 -1091.049595 14.763756 BFGS: 239 12:18:41 -1091.919281 14.773744 BFGS: 240 12:18:41 -1092.758740 14.781212 BFGS: 241 12:18:42 -1093.557360 14.802145 BFGS: 242 12:18:42 -1094.327221 14.821525 BFGS: 243 12:18:42 -1095.060242 14.853775 BFGS: 244 12:18:42 -1095.768399 14.884765 BFGS: 245 12:18:43 -1096.444443 14.928602 BFGS: 246 12:18:43 -1097.097628 14.967994 BFGS: 247 12:18:43 -1097.722995 15.020541 BFGS: 248 12:18:43 -1098.334615 15.066579 BFGS: 249 12:18:44 -1098.918626 15.128508 BFGS: 250 12:18:44 -1099.498687 15.217016 BFGS: 251 12:18:44 -1100.047617 15.531190 BFGS: 252 12:18:44 -1100.604412 15.880536 BFGS: 253 12:18:45 -1101.115264 16.140319 BFGS: 254 12:18:45 -1101.649784 16.454031 BFGS: 255 12:18:45 -1102.136458 16.671801 BFGS: 256 12:18:45 -1102.640802 16.899314 BFGS: 257 12:18:45 -1103.115939 17.066714 BFGS: 258 12:18:46 -1103.593853 17.195640 BFGS: 259 12:18:46 -1104.058665 17.283550 BFGS: 260 12:18:46 -1104.520540 17.319716 BFGS: 261 12:18:46 -1104.976123 17.318328 BFGS: 262 12:18:47 -1105.427425 17.263221 BFGS: 263 12:18:47 -1105.874455 17.167393 BFGS: 264 12:18:47 -1106.316443 17.016969 BFGS: 265 12:18:47 -1106.753985 16.821098 BFGS: 266 12:18:47 -1107.185929 16.569924 BFGS: 267 12:18:48 -1107.612194 16.268150 BFGS: 268 12:18:48 -1108.030560 15.911956 BFGS: 269 12:18:48 -1108.441832 15.504658 BFGS: 270 12:18:48 -1108.844397 15.051582 BFGS: 271 12:18:49 -1109.238830 14.552379 BFGS: 272 12:18:49 -1109.623234 13.997615 BFGS: 273 12:18:49 -1110.001763 13.405540 BFGS: 274 12:18:49 -1110.374752 12.774479 BFGS: 275 12:18:49 -1110.744917 12.111492 BFGS: 276 12:18:50 -1111.114131 12.104948 BFGS: 277 12:18:50 -1111.487268 12.103886 BFGS: 278 12:18:50 -1111.867446 12.098112 BFGS: 279 12:18:50 -1112.263018 12.105992 BFGS: 280 12:18:50 -1112.676361 12.149615 BFGS: 281 12:18:50 -1113.118427 12.261237 BFGS: 282 12:18:50 -1113.605960 12.490203 BFGS: 283 12:18:50 -1114.312593 12.973504 BFGS: 284 12:18:51 -1115.294223 13.655827 BFGS: 285 12:18:51 -1116.749137 14.588732 BFGS: 286 12:18:51 -1118.891964 15.822475 BFGS: 287 12:18:51 -1121.900232 17.387230 BFGS: 288 12:18:51 -1125.635614 19.139866 BFGS: 289 12:18:51 -1129.532691 20.763523 BFGS: 290 12:18:51 -1133.312158 22.136527 BFGS: 291 12:18:52 -1136.767781 23.201094 BFGS: 292 12:18:52 -1139.822880 23.948881 BFGS: 293 12:18:52 -1142.305438 24.360521 BFGS: 294 12:18:52 -1144.452896 24.543319 BFGS: 295 12:18:52 -1146.404772 24.607022 BFGS: 296 12:18:52 -1148.250367 24.595158 BFGS: 297 12:18:52 -1150.040101 24.529652 BFGS: 298 12:18:52 -1151.804622 24.418976 BFGS: 299 12:18:53 -1153.566940 24.266648 BFGS: 300 12:18:53 -1155.337355 24.071489 BFGS: 301 12:18:53 -1157.127306 23.832135 BFGS: 302 12:18:53 -1158.946532 23.545952 BFGS: 303 12:18:53 -1160.804709 23.225016 BFGS: 304 12:18:53 -1162.700365 22.833658 BFGS: 305 12:18:53 -1164.640861 22.377021 BFGS: 306 12:18:53 -1166.630030 21.868812 BFGS: 307 12:18:54 -1168.657933 21.274396 BFGS: 308 12:18:54 -1170.722461 20.620993 BFGS: 309 12:18:54 -1172.795352 19.922306 BFGS: 310 12:18:54 -1174.850068 19.215217 BFGS: 311 12:18:54 -1176.853659 18.503330 BFGS: 312 12:18:54 -1178.785070 17.827105 BFGS: 313 12:18:54 -1180.610717 17.219155 BFGS: 314 12:18:54 -1182.320029 16.691633 BFGS: 315 12:18:55 -1183.912363 16.250321 BFGS: 316 12:18:55 -1185.387612 16.002969 BFGS: 317 12:18:55 -1186.744516 16.062580 BFGS: 318 12:18:55 -1187.994825 16.071227 BFGS: 319 12:18:55 -1189.142274 16.020309 BFGS: 320 12:18:55 -1190.190673 15.912195 BFGS: 321 12:18:55 -1191.147955 15.749031 BFGS: 322 12:18:56 -1192.020758 15.530566 BFGS: 323 12:18:56 -1192.816623 15.265597 BFGS: 324 12:18:56 -1193.539758 14.964293 BFGS: 325 12:18:56 -1194.198469 14.633391 BFGS: 326 12:18:56 -1194.798734 14.532817 BFGS: 327 12:18:56 -1195.347859 14.422353 BFGS: 328 12:18:56 -1195.851005 14.287879 BFGS: 329 12:18:56 -1196.309162 14.161255 BFGS: 330 12:18:57 -1196.730859 14.022116 BFGS: 331 12:18:57 -1197.118042 13.876290 BFGS: 332 12:18:57 -1197.475456 13.719617 BFGS: 333 12:18:57 -1197.805762 13.559610 BFGS: 334 12:18:57 -1198.112394 13.394481 BFGS: 335 12:18:57 -1198.397864 13.229022 BFGS: 336 12:18:57 -1198.664825 13.057559 BFGS: 337 12:18:57 -1198.915178 12.889227 BFGS: 338 12:18:58 -1199.151595 12.709826 BFGS: 339 12:18:58 -1199.374796 12.538489 BFGS: 340 12:18:58 -1199.587216 12.349612 BFGS: 341 12:18:58 -1199.788098 12.173987 BFGS: 342 12:18:58 -1199.980875 11.965088 BFGS: 343 12:18:58 -1200.163457 11.798994 BFGS: 344 12:18:58 -1200.338632 11.552532 BFGS: 345 12:18:59 -1200.503139 11.403012 BFGS: 346 12:18:59 -1200.661544 11.114127 BFGS: 347 12:18:59 -1200.808549 10.978087 BFGS: 348 12:18:59 -1200.948017 10.641367 BFGS: 349 12:18:59 -1201.078279 10.515328 BFGS: 350 12:18:59 -1201.197373 10.103174 BFGS: 351 12:18:59 -1201.307779 10.096624 BFGS: 352 12:18:59 -1201.400917 9.282654 BFGS: 353 12:19:00 -1201.469362 9.822431 BFGS: 354 12:19:00 -1201.517979 9.139473 BFGS: 355 12:19:00 -1201.583866 8.605165 BFGS: 356 12:19:00 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647 12:19:30 -1214.310288 3.411797 BFGS: 648 12:19:30 -1214.320846 3.373879 BFGS: 649 12:19:30 -1214.331236 3.335894 BFGS: 650 12:19:31 -1214.341459 3.297842 BFGS: 651 12:19:31 -1214.351517 3.259724 BFGS: 652 12:19:31 -1214.361411 3.221541 BFGS: 653 12:19:31 -1214.371142 3.183292 BFGS: 654 12:19:31 -1214.380711 3.144979 BFGS: 655 12:19:31 -1214.390120 3.121531 BFGS: 656 12:19:31 -1214.399368 3.110945 BFGS: 657 12:19:31 -1214.408458 3.100172 BFGS: 658 12:19:31 -1214.417390 3.089214 BFGS: 659 12:19:31 -1214.426165 3.096988 BFGS: 660 12:19:31 -1214.434783 3.115651 BFGS: 661 12:19:31 -1214.443246 3.134035 BFGS: 662 12:19:32 -1214.451553 3.152140 BFGS: 663 12:19:32 -1214.459706 3.169968 BFGS: 664 12:19:32 -1214.467705 3.187517 BFGS: 665 12:19:32 -1214.475551 3.204789 BFGS: 666 12:19:32 -1214.483244 3.221785 BFGS: 667 12:19:32 -1214.490784 3.238504 BFGS: 668 12:19:32 -1214.498172 3.254949 BFGS: 669 12:19:32 -1214.505408 3.271117 BFGS: 670 12:19:32 -1214.512492 3.287012 BFGS: 671 12:19:32 -1214.519424 3.302633 BFGS: 672 12:19:32 -1214.526206 3.317982 BFGS: 673 12:19:32 -1214.532836 3.333059 BFGS: 674 12:19:33 -1214.539315 3.347865 BFGS: 675 12:19:33 -1214.545644 3.362401 BFGS: 676 12:19:33 -1214.551821 3.376669 BFGS: 677 12:19:33 -1214.557847 3.390668 BFGS: 678 12:19:33 -1214.563722 3.404402 BFGS: 679 12:19:33 -1214.569446 3.417869 BFGS: 680 12:19:33 -1214.575019 3.431074 BFGS: 681 12:19:33 -1214.580440 3.444014 BFGS: 682 12:19:33 -1214.585710 3.456695 BFGS: 683 12:19:33 -1214.590828 3.469115 BFGS: 684 12:19:33 -1214.595793 3.481279 BFGS: 685 12:19:33 -1214.600607 3.493185 BFGS: 686 12:19:34 -1214.605268 3.504840 BFGS: 687 12:19:34 -1214.609777 3.516239 BFGS: 688 12:19:34 -1214.614132 3.527394 BFGS: 689 12:19:34 -1214.618333 3.538295 BFGS: 690 12:19:34 -1214.622381 3.548960 BFGS: 691 12:19:34 -1214.626274 3.559375 BFGS: 692 12:19:34 -1214.630013 3.569562 BFGS: 693 12:19:34 -1214.633597 3.579501 BFGS: 694 12:19:34 -1214.637025 3.589227 BFGS: 695 12:19:34 -1214.640298 3.598705 BFGS: 696 12:19:34 -1214.643414 3.607988 BFGS: 697 12:19:34 -1214.646374 3.617023 BFGS: 698 12:19:35 -1214.649196 3.626911 BFGS: 699 12:19:35 -1214.651806 3.629642 BFGS: 700 12:19:35 -1214.654294 3.641400 BFGS: 701 12:19:35 -1214.656605 3.643907 BFGS: 702 12:19:35 -1214.658778 3.658348 BFGS: 703 12:19:35 -1214.660776 3.658396 BFGS: 704 12:19:35 -1214.662629 3.676004 BFGS: 705 12:19:35 -1214.664305 3.672423 BFGS: 706 12:19:35 -1214.665834 3.693222 BFGS: 707 12:19:35 -1214.667184 3.687044 BFGS: 708 12:19:35 -1214.668385 3.708584 BFGS: 709 12:19:36 -1214.669411 3.703228 BFGS: 710 12:19:36 -1214.670283 3.722753 BFGS: 711 12:19:36 -1214.670987 3.720104 BFGS: 712 12:19:36 -1214.671532 3.738637 BFGS: 713 12:19:36 -1214.671910 3.736976 BFGS: 714 12:19:36 -1214.672086 3.754892 BFGS: 715 12:19:36 -1214.672154 3.755937 BFGS: 716 12:19:36 -1214.672181 3.764934 BFGS: 717 12:19:36 -1214.672222 3.776043 BFGS: 718 12:19:36 -1214.672255 3.782580 BFGS: 719 12:19:36 -1214.670701 3.847708 BFGS: 720 12:19:36 -1214.672311 3.783531 BFGS: 721 12:19:36 -1214.672321 3.778634 BFGS: 722 12:19:37 -1214.672344 3.767795 BFGS: 723 12:19:37 -1214.672361 3.761080 BFGS: 724 12:19:37 -1214.672433 3.751627 BFGS: 725 12:19:37 -1214.672577 3.742641 BFGS: 726 12:19:37 -1214.672938 3.746600 BFGS: 727 12:19:37 -1214.673692 3.765294 BFGS: 728 12:19:37 -1214.674808 3.804447 BFGS: 729 12:19:37 -1214.681726 4.038529 BFGS: 730 12:19:37 -1214.691944 4.276011 BFGS: 731 12:19:37 -1214.720508 4.694154 BFGS: 732 12:19:37 -1214.782746 5.171024 BFGS: 733 12:19:37 -1214.835335 5.288926 BFGS: 734 12:19:38 -1214.885528 5.275170 BFGS: 735 12:19:38 -1214.935346 5.198366 BFGS: 736 12:19:38 -1214.990766 5.063224 BFGS: 737 12:19:38 -1215.041030 4.921231 BFGS: 738 12:19:38 -1215.090659 4.756598 BFGS: 739 12:19:38 -1215.134462 4.602532 BFGS: 740 12:19:38 -1215.180919 4.415668 BFGS: 741 12:19:38 -1215.226064 4.223835 BFGS: 742 12:19:38 -1215.269916 4.023849 BFGS: 743 12:19:38 -1215.311981 3.819996 BFGS: 744 12:19:38 -1215.352132 3.612802 BFGS: 745 12:19:38 -1215.390225 3.403548 BFGS: 746 12:19:39 -1215.426189 3.201913 BFGS: 747 12:19:39 -1215.458801 2.988216 BFGS: 748 12:19:39 -1215.490775 2.776536 BFGS: 749 12:19:39 -1215.520021 2.564282 BFGS: 750 12:19:39 -1215.547169 2.351445 BFGS: 751 12:19:39 -1215.571918 2.138463 BFGS: 752 12:19:39 -1215.594386 1.925275 BFGS: 753 12:19:39 -1215.614513 1.711962 BFGS: 754 12:19:39 -1215.632310 1.498612 BFGS: 755 12:19:39 -1215.647762 1.285246 BFGS: 756 12:19:39 -1215.660863 1.071908 BFGS: 757 12:19:39 -1215.671604 0.858600 BFGS: 758 12:19:40 -1215.679981 0.645321 BFGS: 759 12:19:40 -1215.685986 0.432028 BFGS: 760 12:19:40 -1215.689613 0.218612 BFGS: 761 12:19:40 -1215.690854 0.004707 BFGS: 762 12:19:40 -1215.690854 0.000368 BFGS: 763 12:19:40 -1215.690854 0.000175 BFGS: 764 12:19:40 -1215.690854 0.000035 BFGS: 765 12:19:40 -1215.690854 0.000019 BFGS: 766 12:19:40 -1215.690854 0.000007 BFGS: 767 12:19:40 -1215.690854 0.000004 BFGS: 768 12:19:41 -1215.690854 0.000001 BFGS: 769 12:19:41 -1215.690854 0.000000 BFGS: 770 12:19:41 -1215.690854 0.000000 BFGS: 771 12:19:41 -1215.690854 0.000000 BFGS: 772 12:19:41 -1215.690854 0.000000 BFGS: 773 12:19:41 -1215.690854 0.000000 Minimization converged after 773 steps. Maximum force component: 7.992445191784549e-09 eV/Angstrom Maximum stress component: 2.336672594891334e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', '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 = [[3.58422980e-29 0.00000000e+00 9.69933081e-01] [6.66666667e-01 3.33333333e-01 3.03266414e-01] [3.33333333e-01 6.66666667e-01 6.36599748e-01] [0.00000000e+00 3.61336025e-28 1.25341722e-01] [6.66666667e-01 3.33333333e-01 4.58675055e-01] [3.33333333e-01 6.66666667e-01 7.92008388e-01] [0.00000000e+00 0.00000000e+00 2.00938507e-01] [6.66666667e-01 3.33333333e-01 5.34271840e-01] [3.33333333e-01 6.66666667e-01 8.67605173e-01] [0.00000000e+00 0.00000000e+00 2.79058078e-01] [6.66666667e-01 3.33333333e-01 6.12391412e-01] [3.33333333e-01 6.66666667e-01 9.45724745e-01] [0.00000000e+00 0.00000000e+00 3.54661227e-01] [6.66666667e-01 3.33333333e-01 6.87994561e-01] [3.33333333e-01 6.66666667e-01 2.13278940e-02] [0.00000000e+00 0.00000000e+00 4.32521241e-01] [6.66666667e-01 3.33333333e-01 7.65854574e-01] [3.33333333e-01 6.66666667e-01 9.91879074e-02] [1.00000000e+00 0.00000000e+00 5.87046207e-01] [6.66666667e-01 3.33333333e-01 9.20379540e-01] [3.33333333e-01 6.66666667e-01 2.53712874e-01] [1.00000000e+00 0.00000000e+00 7.40297379e-01] [6.66666667e-01 3.33333333e-01 7.36307125e-02] [3.33333333e-01 6.66666667e-01 4.06964046e-01] [5.37609396e-29 3.46486599e-29 8.16225084e-01] [6.66666667e-01 3.33333333e-01 1.49558418e-01] [3.33333333e-01 6.66666667e-01 4.82891751e-01] [1.00000000e+00 0.00000000e+00 7.00176456e-01] [6.66666667e-01 3.33333333e-01 3.35097890e-02] [3.33333333e-01 6.66666667e-01 3.66843122e-01] [1.00000000e+00 0.00000000e+00 5.46500171e-01] [6.66666667e-01 3.33333333e-01 8.79833504e-01] [3.33333333e-01 6.66666667e-01 2.13166838e-01] [0.00000000e+00 0.00000000e+00 3.93281094e-01] [6.66666667e-01 3.33333333e-01 7.26614427e-01] [3.33333333e-01 6.66666667e-01 5.99477604e-02] [0.00000000e+00 0.00000000e+00 3.17154977e-01] [6.66666667e-01 3.33333333e-01 6.50488310e-01] [3.33333333e-01 6.66666667e-01 9.83821644e-01] [0.00000000e+00 0.00000000e+00 2.39590454e-01] [6.66666667e-01 3.33333333e-01 5.72923788e-01] [3.33333333e-01 6.66666667e-01 9.06257121e-01] [0.00000000e+00 0.00000000e+00 1.63424548e-01] [6.66666667e-01 3.33333333e-01 4.96757881e-01] [3.33333333e-01 6.66666667e-01 8.30091215e-01] [0.00000000e+00 0.00000000e+00 8.60917960e-02] [6.66666667e-01 3.33333333e-01 4.19425129e-01] [3.33333333e-01 6.66666667e-01 7.52758463e-01] [2.34035101e-29 3.34112078e-29 9.32744924e-01] [6.66666667e-01 3.33333333e-01 2.66078257e-01] [3.33333333e-01 6.66666667e-01 5.99411591e-01] [1.00000000e+00 0.00000000e+00 7.79054534e-01] [6.66666667e-01 3.33333333e-01 1.12387868e-01] [3.33333333e-01 6.66666667e-01 4.45721201e-01]] cellpar = Cell([[2.944431003296405, 1.412357410288575e-17, -2.1572974965269817e-15], [-1.4722155016482026, 2.5499520485451517, -1.3439633390400996e-14], [-3.524281484389611e-14, -3.8041395598411657e-13, 47.668843240767906]]) forces = [[-4.04255136e-25 -4.36356449e-24 5.46788751e-10] [-4.04255136e-25 -4.36356449e-24 5.46788751e-10] [-4.04255136e-25 -4.36356449e-24 5.46788751e-10] [ 2.74802077e-24 2.96623711e-23 -3.71692703e-09] [ 2.74802077e-24 2.96623711e-23 -3.71692703e-09] [ 2.74802077e-24 2.96623711e-23 -3.71692703e-09] [-5.90902247e-24 -6.37824937e-23 7.99244519e-09] [-5.90902247e-24 -6.37824937e-23 7.99244519e-09] [-5.90902247e-24 -6.37824937e-23 7.99244519e-09] [ 2.48616027e-24 2.68358264e-23 -3.36273889e-09] [ 2.48616027e-24 2.68358264e-23 -3.36273889e-09] [ 2.48616027e-24 2.68358264e-23 -3.36273889e-09] [ 1.57975321e-24 1.70519912e-23 -2.13674783e-09] [ 1.57978625e-24 1.70519626e-23 -2.13674783e-09] [ 1.57975321e-24 1.70519912e-23 -2.13674783e-09] [ 9.86526316e-25 1.06486494e-23 -1.33435903e-09] [ 9.86526316e-25 1.06486494e-23 -1.33435903e-09] [ 9.86526316e-25 1.06486494e-23 -1.33435903e-09] [ 1.74059404e-24 1.87873505e-23 -2.35420909e-09] [ 1.74052797e-24 1.87874077e-23 -2.35420909e-09] [ 1.74056101e-24 1.87873505e-23 -2.35420909e-09] [-2.20221307e-24 -2.37708761e-23 2.97867664e-09] [-2.20221307e-24 -2.37708761e-23 2.97867664e-09] [-2.20221307e-24 -2.37708761e-23 2.97867664e-09] [-5.19180769e-25 -5.60408160e-24 7.02235244e-10] [-5.19180769e-25 -5.60408160e-24 7.02235244e-10] [-5.19180769e-25 -5.60408160e-24 7.02235244e-10] [-2.29359812e-26 -2.47572942e-25 3.10228255e-11] [-2.29359812e-26 -2.47572942e-25 3.10228255e-11] [-2.29359812e-26 -2.47572942e-25 3.10228255e-11] [ 2.06128191e-24 2.22496531e-23 -2.78805551e-09] [ 2.06128191e-24 2.22496531e-23 -2.78805551e-09] [ 2.06128191e-24 2.22496531e-23 -2.78805551e-09] [-2.61153858e-24 -2.81891707e-23 3.53232350e-09] [-2.61153858e-24 -2.81891707e-23 3.53232350e-09] [-2.61153858e-24 -2.81891707e-23 3.53232350e-09] [-8.07330816e-25 -8.71439784e-24 1.09198219e-09] [-8.07330816e-25 -8.71439784e-24 1.09198219e-09] [-8.07330816e-25 -8.71439784e-24 1.09198219e-09] [-2.69205023e-24 -2.90582203e-23 3.64122222e-09] [-2.69205023e-24 -2.90582203e-23 3.64122222e-09] [-2.69205023e-24 -2.90582203e-23 3.64122222e-09] [ 5.06448433e-24 5.46664767e-23 -6.85013699e-09] [ 5.06448433e-24 5.46664767e-23 -6.85013699e-09] [ 5.06448433e-24 5.46664767e-23 -6.85013699e-09] [-1.25116542e-24 -1.35051865e-23 1.69230547e-09] [-1.25116542e-24 -1.35051865e-23 1.69230547e-09] [-1.25116542e-24 -1.35051865e-23 1.69230547e-09] [ 1.09803794e-24 1.18523154e-23 -1.48518780e-09] [ 1.09803794e-24 1.18523154e-23 -1.48518780e-09] [ 1.09803794e-24 1.18523154e-23 -1.48518780e-09] [-1.34509487e-24 -1.45190690e-23 1.81935287e-09] [-1.34509487e-24 -1.45190690e-23 1.81935287e-09] [-1.34509487e-24 -1.45190690e-23 1.81935287e-09]] stress = [ 2.33667259e-10 2.33667259e-10 -2.49081303e-11 1.71601940e-24 1.66476908e-25 1.06862364e-25] energy per atom = -22.512793594412717 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0