element(s): ['C'] AFLOW prototype label: A_hR14_166_7c Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5219588', '17.242372', '0.017784926', '0.172604', '0.20814845', '0.26813059', '0.30367798', '0.41047725', '0.44657679'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.51778493] [0. 0. 0.672604 ] [0. 0. 0.70814845] [0. 0. 0.76813059] [0. 0. 0.80367798] [0. 0. 0.91047725] [0. 0. 0.94657679]] spacegroup = 166 cell = [[2.522, 0, 0], [-1.261, 2.1841160683444, 0], [0, 0, 43.4846]] ========================================= Step Time Energy fmax BFGS: 0 15:48:13 -763.847126 16.7950 BFGS: 1 15:48:14 -766.365680 16.2913 BFGS: 2 15:48:14 -768.790321 16.1553 BFGS: 3 15:48:14 -771.149296 15.8621 BFGS: 4 15:48:14 -773.519220 15.7100 BFGS: 5 15:48:14 -775.843995 15.4844 BFGS: 6 15:48:14 -778.145315 15.2923 BFGS: 7 15:48:14 -780.419161 15.0868 BFGS: 8 15:48:14 -782.659484 14.8830 BFGS: 9 15:48:14 -784.875277 14.6545 BFGS: 10 15:48:14 -787.056672 14.4291 BFGS: 11 15:48:15 -789.204314 14.1966 BFGS: 12 15:48:15 -791.315044 13.9576 BFGS: 13 15:48:15 -793.388042 13.7140 BFGS: 14 15:48:15 -795.426307 13.4610 BFGS: 15 15:48:15 -797.426646 13.1953 BFGS: 16 15:48:15 -799.385321 12.9244 BFGS: 17 15:48:15 -801.301001 12.6436 BFGS: 18 15:48:15 -803.172382 12.3552 BFGS: 19 15:48:16 -804.998144 12.0570 BFGS: 20 15:48:16 -806.776901 11.7505 BFGS: 21 15:48:16 -808.507259 11.4342 BFGS: 22 15:48:16 -810.187788 11.1091 BFGS: 23 15:48:16 -811.817037 10.7738 BFGS: 24 15:48:16 -813.393529 10.4295 BFGS: 25 15:48:16 -814.915766 10.0747 BFGS: 26 15:48:16 -816.382228 9.7106 BFGS: 27 15:48:16 -817.791376 9.3356 BFGS: 28 15:48:16 -819.141653 8.9514 BFGS: 29 15:48:17 -820.431485 8.5554 BFGS: 30 15:48:17 -821.659292 8.1508 BFGS: 31 15:48:17 -822.823479 7.7332 BFGS: 32 15:48:17 -823.922458 7.3085 BFGS: 33 15:48:17 -824.954635 6.8680 BFGS: 34 15:48:17 -825.919493 6.4828 BFGS: 35 15:48:17 -826.821857 6.0621 BFGS: 36 15:48:17 -827.650426 5.6116 BFGS: 37 15:48:17 -828.413192 5.1545 BFGS: 38 15:48:17 -829.106646 4.7064 BFGS: 39 15:48:18 -829.727630 4.1749 BFGS: 40 15:48:18 -830.273528 3.7194 BFGS: 41 15:48:18 -830.742400 3.1719 BFGS: 42 15:48:18 -831.134078 2.6772 BFGS: 43 15:48:18 -831.447728 2.1445 BFGS: 44 15:48:18 -831.684259 1.6175 BFGS: 45 15:48:18 -831.844962 1.1279 BFGS: 46 15:48:18 -831.932270 0.8287 BFGS: 47 15:48:18 -831.957984 0.9764 BFGS: 48 15:48:18 -831.970263 0.6794 BFGS: 49 15:48:19 -831.982501 0.6400 BFGS: 50 15:48:19 -832.019991 1.3979 BFGS: 51 15:48:19 -832.058252 2.2062 BFGS: 52 15:48:19 -830.549751 11.7835 BFGS: 53 15:48:19 -831.480744 7.7941 BFGS: 54 15:48:19 -831.972400 3.8067 BFGS: 55 15:48:19 -832.164473 2.4940 BFGS: 56 15:48:19 -832.263394 1.3303 BFGS: 57 15:48:19 -832.333295 1.5131 BFGS: 58 15:48:19 -832.398303 1.9957 BFGS: 59 15:48:20 -832.465557 2.6836 BFGS: 60 15:48:20 -832.535234 3.3218 BFGS: 61 15:48:20 -832.606338 3.9518 BFGS: 62 15:48:20 -832.678190 4.5869 BFGS: 63 15:48:20 -832.750700 5.2298 BFGS: 64 15:48:20 -832.823782 5.8806 BFGS: 65 15:48:20 -832.897336 6.5398 BFGS: 66 15:48:20 -832.971251 7.2071 BFGS: 67 15:48:20 -833.045425 7.8824 BFGS: 68 15:48:20 -833.119755 8.5654 BFGS: 69 15:48:20 -833.194148 9.2559 BFGS: 70 15:48:21 -833.268518 9.9535 BFGS: 71 15:48:21 -833.343835 10.6280 BFGS: 72 15:48:21 -833.420590 11.3881 BFGS: 73 15:48:21 -833.499729 12.1909 BFGS: 74 15:48:21 -833.580673 13.0506 BFGS: 75 15:48:21 -833.664164 13.9858 BFGS: 76 15:48:21 -833.751017 15.0495 BFGS: 77 15:48:21 -833.844423 16.2245 BFGS: 78 15:48:21 -833.943458 17.4782 BFGS: 79 15:48:21 -834.045392 18.6054 BFGS: 80 15:48:22 -834.150713 19.8785 BFGS: 81 15:48:22 -834.274659 21.0614 BFGS: 82 15:48:22 -834.394639 22.2756 BFGS: 83 15:48:22 -834.558219 23.5774 BFGS: 84 15:48:22 -834.717193 24.7592 BFGS: 85 15:48:22 -834.933962 25.8235 BFGS: 86 15:48:22 -835.124114 26.6996 BFGS: 87 15:48:22 -835.389773 27.1511 BFGS: 88 15:48:22 -835.667693 27.4262 BFGS: 89 15:48:23 -836.069031 27.4722 BFGS: 90 15:48:23 -836.444222 27.7780 BFGS: 91 15:48:23 -836.834764 28.0995 BFGS: 92 15:48:23 -837.220637 28.4231 BFGS: 93 15:48:23 -837.645028 28.9013 BFGS: 94 15:48:23 -838.079762 29.1169 BFGS: 95 15:48:23 -838.508762 29.8312 BFGS: 96 15:48:23 -838.928000 30.7353 BFGS: 97 15:48:23 -839.424831 30.5010 BFGS: 98 15:48:24 -839.915167 30.4023 BFGS: 99 15:48:24 -840.352429 28.6691 BFGS: 100 15:48:24 -840.904193 29.5025 BFGS: 101 15:48:24 -841.456940 30.3757 BFGS: 102 15:48:24 -842.007805 31.2849 BFGS: 103 15:48:24 -842.554653 32.2353 BFGS: 104 15:48:24 -843.091026 33.2201 BFGS: 105 15:48:24 -843.614933 34.2550 BFGS: 106 15:48:24 -844.118635 35.3473 BFGS: 107 15:48:24 -844.592378 36.4929 BFGS: 108 15:48:24 -845.013829 37.6370 BFGS: 109 15:48:25 -845.376871 38.7068 BFGS: 110 15:48:25 -845.687103 39.4168 BFGS: 111 15:48:25 -845.984030 39.4371 BFGS: 112 15:48:25 -846.272393 39.6132 BFGS: 113 15:48:25 -846.544661 39.5399 BFGS: 114 15:48:25 -846.810451 39.5430 BFGS: 115 15:48:25 -847.065315 39.4944 BFGS: 116 15:48:25 -847.313657 39.5064 BFGS: 117 15:48:25 -847.551413 39.4618 BFGS: 118 15:48:25 -847.782656 39.5415 BFGS: 119 15:48:25 -848.006328 39.5856 BFGS: 120 15:48:25 -848.227043 39.6692 BFGS: 121 15:48:26 -848.441079 39.7510 BFGS: 122 15:48:26 -848.651693 39.8643 BFGS: 123 15:48:26 -848.857617 39.9862 BFGS: 124 15:48:26 -849.060061 40.1299 BFGS: 125 15:48:26 -849.258911 40.2844 BFGS: 126 15:48:26 -849.454548 40.4548 BFGS: 127 15:48:26 -849.647198 40.6356 BFGS: 128 15:48:26 -849.836964 40.8284 BFGS: 129 15:48:26 -850.024111 41.0306 BFGS: 130 15:48:26 -850.208663 41.2423 BFGS: 131 15:48:26 -850.390849 41.4620 BFGS: 132 15:48:27 -850.570681 41.6896 BFGS: 133 15:48:27 -850.748342 41.9242 BFGS: 134 15:48:27 -850.923844 42.1656 BFGS: 135 15:48:27 -851.097333 42.4132 BFGS: 136 15:48:27 -851.268824 42.6668 BFGS: 137 15:48:27 -851.438436 42.9261 BFGS: 138 15:48:27 -851.606182 43.2533 BFGS: 139 15:48:27 -851.772159 43.8264 BFGS: 140 15:48:27 -851.936381 44.4010 BFGS: 141 15:48:27 -852.098925 44.9761 BFGS: 142 15:48:27 -852.259803 45.5523 BFGS: 143 15:48:28 -852.419077 46.1289 BFGS: 144 15:48:28 -852.576757 46.7063 BFGS: 145 15:48:28 -852.732894 47.2841 BFGS: 146 15:48:28 -852.887493 47.8627 BFGS: 147 15:48:28 -853.040596 48.4416 BFGS: 148 15:48:28 -853.192202 49.0213 BFGS: 149 15:48:28 -853.342349 49.6014 BFGS: 150 15:48:28 -853.491030 50.1823 BFGS: 151 15:48:28 -853.638275 50.7637 BFGS: 152 15:48:28 -853.784076 51.3459 BFGS: 153 15:48:28 -853.928456 51.9288 BFGS: 154 15:48:29 -854.071404 52.5125 BFGS: 155 15:48:29 -854.212938 53.0969 BFGS: 156 15:48:29 -854.353042 53.6823 BFGS: 157 15:48:29 -854.491735 54.2685 BFGS: 158 15:48:29 -854.628991 54.8557 BFGS: 159 15:48:29 -854.764999 55.4438 BFGS: 160 15:48:29 -854.899050 56.0181 BFGS: 161 15:48:29 -855.031642 56.6011 BFGS: 162 15:48:30 -855.163018 57.1885 BFGS: 163 15:48:30 -855.293068 57.7802 BFGS: 164 15:48:30 -855.421635 58.3720 BFGS: 165 15:48:30 -855.548830 58.9666 BFGS: 166 15:48:30 -855.674493 59.5615 BFGS: 167 15:48:30 -855.798723 60.1584 BFGS: 168 15:48:30 -855.921392 60.7561 BFGS: 169 15:48:30 -856.042593 61.3553 BFGS: 170 15:48:30 -856.161381 61.9164 BFGS: 171 15:48:30 -856.279590 62.5032 BFGS: 172 15:48:31 -856.395594 63.1063 BFGS: 173 15:48:31 -856.511699 63.7045 BFGS: 174 15:48:31 -856.623699 64.2930 BFGS: 175 15:48:31 -856.735816 64.8803 BFGS: 176 15:48:31 -856.844986 65.5016 BFGS: 177 15:48:31 -856.953649 66.0963 BFGS: 178 15:48:31 -857.059442 66.7106 BFGS: 179 15:48:31 -857.164392 67.3093 BFGS: 180 15:48:31 -857.266885 67.9324 BFGS: 181 15:48:31 -857.368291 68.5392 BFGS: 182 15:48:31 -857.467202 69.1587 BFGS: 183 15:48:32 -857.564902 69.7705 BFGS: 184 15:48:32 -857.660246 70.3892 BFGS: 185 15:48:32 -857.753977 71.0010 BFGS: 186 15:48:32 -857.845640 71.6197 BFGS: 187 15:48:33 -857.935611 72.2353 BFGS: 188 15:48:33 -858.023454 72.8555 BFGS: 189 15:48:34 -858.109498 73.4749 BFGS: 190 15:48:34 -858.193371 74.0968 BFGS: 191 15:48:34 -858.275339 74.7186 BFGS: 192 15:48:35 -858.355103 75.3418 BFGS: 193 15:48:35 -858.432871 75.9653 BFGS: 194 15:48:35 -858.508399 76.5895 BFGS: 195 15:48:36 -858.581850 77.2142 BFGS: 196 15:48:36 -858.653021 77.8393 BFGS: 197 15:48:36 -858.722042 78.4649 BFGS: 198 15:48:36 -858.788740 79.0905 BFGS: 199 15:48:36 -858.853220 79.7165 BFGS: 200 15:48:36 -858.915332 80.3424 BFGS: 201 15:48:37 -858.975164 80.9686 BFGS: 202 15:48:37 -859.032583 81.5944 BFGS: 203 15:48:37 -859.087663 82.2203 BFGS: 204 15:48:37 -859.140286 82.8457 BFGS: 205 15:48:37 -859.190516 83.4709 BFGS: 206 15:48:37 -859.238246 84.0953 BFGS: 207 15:48:37 -859.283534 84.7195 BFGS: 208 15:48:37 -859.326280 85.3426 BFGS: 209 15:48:37 -859.366542 85.9652 BFGS: 210 15:48:37 -859.404222 86.5863 BFGS: 211 15:48:38 -859.439381 87.2069 BFGS: 212 15:48:38 -859.471922 87.8256 BFGS: 213 15:48:38 -859.501911 88.4437 BFGS: 214 15:48:38 -859.529251 89.0594 BFGS: 215 15:48:38 -859.554015 89.6743 BFGS: 216 15:48:38 -859.576102 90.2864 BFGS: 217 15:48:38 -859.595601 90.8978 BFGS: 218 15:48:38 -859.612397 91.5056 BFGS: 219 15:48:38 -859.626601 92.1134 BFGS: 220 15:48:38 -859.638076 92.7163 BFGS: 221 15:48:38 -859.646963 93.3221 BFGS: 222 15:48:38 -859.653062 93.9200 BFGS: 223 15:48:39 -859.655879 94.3145 BFGS: 224 15:48:39 -859.656912 94.6282 BFGS: 225 15:48:39 -859.657333 94.7097 BFGS: 226 15:48:39 -859.657721 94.8221 BFGS: 227 15:48:39 -859.658045 94.8755 BFGS: 228 15:48:39 -859.658867 94.9615 BFGS: 229 15:48:39 -859.660358 95.0127 BFGS: 230 15:48:39 -859.664162 95.1275 BFGS: 231 15:48:39 -859.673520 95.1661 BFGS: 232 15:48:39 -859.698097 95.4004 BFGS: 233 15:48:40 -859.764014 95.4987 BFGS: 234 15:48:40 -859.915066 95.8907 BFGS: 235 15:48:40 -860.268596 96.3894 BFGS: 236 15:48:40 -860.961000 97.2931 BFGS: 237 15:48:40 -862.102396 98.3755 BFGS: 238 15:48:40 -863.143035 99.2762 BFGS: 239 15:48:40 -864.162268 100.0728 BFGS: 240 15:48:40 -865.168659 100.8291 BFGS: 241 15:48:40 -866.165416 101.5611 BFGS: 242 15:48:40 -867.116758 102.2563 BFGS: 243 15:48:40 -867.960841 102.8832 BFGS: 244 15:48:41 -868.794010 103.5068 BFGS: 245 15:48:41 -869.626572 104.1252 BFGS: 246 15:48:41 -870.477413 104.7287 BFGS: 247 15:48:41 -871.355882 105.3210 BFGS: 248 15:48:41 -872.269239 105.9025 BFGS: 249 15:48:41 -873.219661 106.4744 BFGS: 250 15:48:41 -874.207346 107.0371 BFGS: 251 15:48:41 -875.230646 107.5809 BFGS: 252 15:48:41 -876.337453 108.1506 BFGS: 253 15:48:41 -877.450432 108.6917 BFGS: 254 15:48:41 -878.647308 109.2130 BFGS: 255 15:48:42 -879.863058 109.7268 BFGS: 256 15:48:42 -881.056713 110.2305 BFGS: 257 15:48:42 -882.270647 110.7116 BFGS: 258 15:48:42 -883.493342 111.2072 BFGS: 259 15:48:42 -884.738204 111.5443 BFGS: 260 15:48:42 -885.964392 112.0563 BFGS: 261 15:48:42 -887.183239 112.4956 BFGS: 262 15:48:42 -888.437031 112.8877 BFGS: 263 15:48:42 -889.672141 113.3583 BFGS: 264 15:48:42 -890.926706 113.8103 BFGS: 265 15:48:42 -892.168083 114.2745 BFGS: 266 15:48:43 -893.403439 114.6379 BFGS: 267 15:48:43 -894.876140 114.9437 BFGS: 268 15:48:43 -896.310588 115.3091 BFGS: 269 15:48:43 -897.765047 115.6602 BFGS: 270 15:48:43 -899.311848 115.8894 BFGS: 271 15:48:43 -901.162152 115.6138 BFGS: 272 15:48:43 -903.310483 115.6291 BFGS: 273 15:48:43 -905.320533 115.8722 BFGS: 274 15:48:43 -907.457608 116.3087 BFGS: 275 15:48:43 -909.484453 116.3696 BFGS: 276 15:48:44 -911.522687 116.7523 BFGS: 277 15:48:44 -913.420900 116.8876 BFGS: 278 15:48:44 -915.299901 117.2061 BFGS: 279 15:48:44 -917.066865 117.4011 BFGS: 280 15:48:44 -918.712399 118.0655 BFGS: 281 15:48:44 -920.372810 118.1536 BFGS: 282 15:48:44 -921.941854 118.4869 BFGS: 283 15:48:44 -923.428340 118.6909 BFGS: 284 15:48:44 -924.860195 118.9189 BFGS: 285 15:48:44 -926.191834 119.1844 BFGS: 286 15:48:45 -927.481535 119.3907 BFGS: 287 15:48:45 -928.661818 119.7373 BFGS: 288 15:48:45 -929.810843 120.0216 BFGS: 289 15:48:45 -930.859049 120.3211 BFGS: 290 15:48:45 -931.881450 120.5865 BFGS: 291 15:48:45 -932.805955 120.9593 BFGS: 292 15:48:45 -933.699997 121.4194 BFGS: 293 15:48:45 -934.520393 121.8077 BFGS: 294 15:48:45 -935.317885 122.2738 BFGS: 295 15:48:45 -936.052925 122.7091 BFGS: 296 15:48:46 -936.768577 123.3094 BFGS: 297 15:48:46 -937.435982 123.7383 BFGS: 298 15:48:46 -938.089500 124.5084 BFGS: 299 15:48:46 -938.705603 124.9924 BFGS: 300 15:48:46 -939.316603 125.8424 BFGS: 301 15:48:46 -939.904954 126.3866 BFGS: 302 15:48:46 -940.471952 127.4661 BFGS: 303 15:48:46 -941.041852 128.2209 BFGS: 304 15:48:46 -941.627667 128.9998 BFGS: 305 15:48:47 -942.215099 129.6844 BFGS: 306 15:48:47 -942.814722 130.4887 BFGS: 307 15:48:47 -943.425654 131.2820 BFGS: 308 15:48:47 -944.070955 131.9521 BFGS: 309 15:48:47 -944.745735 132.6247 BFGS: 310 15:48:47 -945.449924 133.3061 BFGS: 311 15:48:47 -946.222226 133.8210 BFGS: 312 15:48:47 -947.038978 134.3150 BFGS: 313 15:48:47 -947.939430 134.7258 BFGS: 314 15:48:47 -948.896940 135.0488 BFGS: 315 15:48:48 -949.965081 135.2956 BFGS: 316 15:48:48 -951.082426 135.5044 BFGS: 317 15:48:48 -952.346484 135.5322 BFGS: 318 15:48:48 -953.695596 135.4907 BFGS: 319 15:48:48 -955.185068 135.3174 BFGS: 320 15:48:48 -956.786953 135.0678 BFGS: 321 15:48:48 -958.547767 134.6157 BFGS: 322 15:48:48 -960.428505 134.1599 BFGS: 323 15:48:48 -962.497268 133.3845 BFGS: 324 15:48:49 -964.682349 132.7094 BFGS: 325 15:48:49 -967.096118 131.5566 BFGS: 326 15:48:49 -969.613517 130.6333 BFGS: 327 15:48:49 -972.410694 132.6276 BFGS: 328 15:48:49 -975.290934 136.6443 BFGS: 329 15:48:49 -978.497704 140.7712 BFGS: 330 15:48:49 -981.875340 144.9890 BFGS: 331 15:48:49 -985.544645 149.3801 BFGS: 332 15:48:49 -989.461190 153.7194 BFGS: 333 15:48:50 -993.682777 158.3138 BFGS: 334 15:48:50 -998.220944 162.6276 BFGS: 335 15:48:50 -1002.918956 167.2347 BFGS: 336 15:48:50 -1008.068034 171.1627 BFGS: 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-1209.373409 44.4260 BFGS: 362 15:48:53 -1212.735194 43.5460 BFGS: 363 15:48:53 -1215.633464 42.7731 BFGS: 364 15:48:53 -1219.050581 42.4204 BFGS: 365 15:48:53 -1220.294472 41.5612 BFGS: 366 15:48:53 -1221.537649 40.8217 BFGS: 367 15:48:53 -1222.613921 39.9707 BFGS: 368 15:48:54 -1223.719618 39.2381 BFGS: 369 15:48:54 -1224.646834 38.8336 BFGS: 370 15:48:54 -1225.573914 40.2878 BFGS: 371 15:48:54 -1226.473566 41.9561 BFGS: 372 15:48:54 -1227.367419 43.6998 BFGS: 373 15:48:54 -1228.251085 45.4948 BFGS: 374 15:48:54 -1229.127688 47.2886 BFGS: 375 15:48:54 -1229.995938 49.0527 BFGS: 376 15:48:55 -1230.855558 50.7613 BFGS: 377 15:48:55 -1231.705725 52.3977 BFGS: 378 15:48:55 -1232.546012 53.9653 BFGS: 379 15:48:55 -1233.377435 55.3912 BFGS: 380 15:48:55 -1234.194599 56.7596 BFGS: 381 15:48:55 -1235.002176 58.0490 BFGS: 382 15:48:55 -1235.801200 59.2401 BFGS: 383 15:48:55 -1236.583624 60.3568 BFGS: 384 15:48:55 -1237.366088 61.3593 BFGS: 385 15:48:56 -1238.136687 62.2938 BFGS: 386 15:48:56 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15:50:13 -1840.375520 2.5299 BFGS: 1015 15:50:14 -1840.443938 2.5306 BFGS: 1016 15:50:14 -1840.513224 2.5317 BFGS: 1017 15:50:14 -1840.583392 2.5333 BFGS: 1018 15:50:14 -1840.654457 2.5353 BFGS: 1019 15:50:14 -1840.726434 2.5378 BFGS: 1020 15:50:14 -1840.799338 2.5406 BFGS: 1021 15:50:14 -1840.873185 2.5439 BFGS: 1022 15:50:15 -1840.947990 2.5476 BFGS: 1023 15:50:15 -1841.023769 2.5516 BFGS: 1024 15:50:15 -1841.100540 2.5560 BFGS: 1025 15:50:15 -1841.178317 2.5607 BFGS: 1026 15:50:15 -1841.257118 2.5658 BFGS: 1027 15:50:15 -1841.336960 2.5712 BFGS: 1028 15:50:15 -1841.417860 2.5770 BFGS: 1029 15:50:16 -1841.499836 2.5831 BFGS: 1030 15:50:16 -1841.582905 2.5895 BFGS: 1031 15:50:16 -1841.667087 2.5961 BFGS: 1032 15:50:16 -1841.752400 2.6031 BFGS: 1033 15:50:16 -1841.838862 2.6104 BFGS: 1034 15:50:16 -1841.926492 2.6180 BFGS: 1035 15:50:16 -1842.015311 2.6258 BFGS: 1036 15:50:17 -1842.105339 2.6339 BFGS: 1037 15:50:17 -1842.196595 2.6423 BFGS: 1038 15:50:17 -1842.289713 2.7032 BFGS: 1039 15:50:17 -1842.386658 2.6486 BFGS: 1040 15:50:17 -1842.485955 2.7198 BFGS: 1041 15:50:17 -1842.586512 2.7379 BFGS: 1042 15:50:17 -1842.688414 2.7454 BFGS: 1043 15:50:18 -1842.791692 2.7509 BFGS: 1044 15:50:18 -1842.896374 2.7563 BFGS: 1045 15:50:18 -1843.002483 2.7619 BFGS: 1046 15:50:18 -1843.110045 2.7679 BFGS: 1047 15:50:18 -1843.219086 2.7744 BFGS: 1048 15:50:18 -1843.329631 2.7813 BFGS: 1049 15:50:18 -1843.441707 2.7885 BFGS: 1050 15:50:19 -1843.555342 2.7962 BFGS: 1051 15:50:19 -1843.670561 2.8044 BFGS: 1052 15:50:19 -1843.788506 2.8490 BFGS: 1053 15:50:19 -1843.908439 2.8542 BFGS: 1054 15:50:19 -1844.030064 2.8614 BFGS: 1055 15:50:19 -1844.153394 2.8690 BFGS: 1056 15:50:19 -1844.278458 2.8770 BFGS: 1057 15:50:20 -1844.405285 2.8856 BFGS: 1058 15:50:20 -1844.533907 2.8945 BFGS: 1059 15:50:20 -1844.664357 2.9039 BFGS: 1060 15:50:20 -1844.796668 2.9138 BFGS: 1061 15:50:20 -1844.930873 2.9241 BFGS: 1062 15:50:20 -1845.067006 2.9348 BFGS: 1063 15:50:21 -1845.205104 2.9460 BFGS: 1064 15:50:21 -1845.345202 2.9576 BFGS: 1065 15:50:21 -1845.487336 2.9695 BFGS: 1066 15:50:21 -1845.631544 2.9819 BFGS: 1067 15:50:21 -1845.778691 2.9949 BFGS: 1068 15:50:21 -1845.929182 3.0326 BFGS: 1069 15:50:21 -1846.081836 3.0510 BFGS: 1070 15:50:22 -1846.236722 3.0649 BFGS: 1071 15:50:22 -1846.393890 3.0779 BFGS: 1072 15:50:22 -1846.553384 3.0911 BFGS: 1073 15:50:22 -1846.715249 3.1046 BFGS: 1074 15:50:22 -1846.879530 3.1185 BFGS: 1075 15:50:22 -1847.046272 3.1329 BFGS: 1076 15:50:22 -1847.215523 3.1477 BFGS: 1077 15:50:23 -1847.387887 3.1326 BFGS: 1078 15:50:23 -1847.563631 3.1815 BFGS: 1079 15:50:23 -1847.741968 3.2058 BFGS: 1080 15:50:23 -1847.923006 3.2243 BFGS: 1081 15:50:23 -1848.106810 3.2415 BFGS: 1082 15:50:23 -1848.293438 3.2586 BFGS: 1083 15:50:23 -1848.482947 3.2760 BFGS: 1084 15:50:24 -1848.675394 3.2939 BFGS: 1085 15:50:24 -1848.870838 3.3123 BFGS: 1086 15:50:24 -1849.069337 3.3313 BFGS: 1087 15:50:24 -1849.270953 3.3507 BFGS: 1088 15:50:24 -1849.475749 3.3707 BFGS: 1089 15:50:24 -1849.683789 3.3912 BFGS: 1090 15:50:25 -1849.895138 3.4122 BFGS: 1091 15:50:25 -1850.109863 3.4338 BFGS: 1092 15:50:25 -1850.328035 3.4560 BFGS: 1093 15:50:25 -1850.549722 3.4787 BFGS: 1094 15:50:25 -1850.774999 3.5020 BFGS: 1095 15:50:25 -1851.003939 3.5259 BFGS: 1096 15:50:25 -1851.236620 3.5504 BFGS: 1097 15:50:26 -1851.475153 3.5757 BFGS: 1098 15:50:26 -1851.719498 3.6436 BFGS: 1099 15:50:26 -1851.967765 3.6809 BFGS: 1100 15:50:26 -1852.221229 3.7108 BFGS: 1101 15:50:26 -1852.480390 3.7558 BFGS: 1102 15:50:26 -1852.743712 3.7868 BFGS: 1103 15:50:26 -1853.011381 3.8141 BFGS: 1104 15:50:27 -1853.283518 3.8408 BFGS: 1105 15:50:27 -1853.560231 3.8677 BFGS: 1106 15:50:27 -1853.841624 3.8952 BFGS: 1107 15:50:27 -1854.127805 3.9235 BFGS: 1108 15:50:27 -1854.418879 3.9527 BFGS: 1109 15:50:27 -1854.714960 3.9827 BFGS: 1110 15:50:27 -1855.016160 4.0137 BFGS: 1111 15:50:28 -1855.322596 4.0456 BFGS: 1112 15:50:28 -1855.634390 4.0785 BFGS: 1113 15:50:28 -1855.951664 4.1124 BFGS: 1114 15:50:28 -1856.274549 4.1473 BFGS: 1115 15:50:28 -1856.603174 4.1833 BFGS: 1116 15:50:28 -1856.937676 4.2203 BFGS: 1117 15:50:29 -1857.278195 4.2584 BFGS: 1118 15:50:29 -1857.624876 4.2976 BFGS: 1119 15:50:29 -1857.977867 4.3379 BFGS: 1120 15:50:29 -1858.337321 4.3795 BFGS: 1121 15:50:29 -1858.703399 4.4222 BFGS: 1122 15:50:29 -1859.076263 4.4662 BFGS: 1123 15:50:29 -1859.457103 4.5397 BFGS: 1124 15:50:30 -1859.846215 4.6198 BFGS: 1125 15:50:30 -1860.244603 4.7150 BFGS: 1126 15:50:30 -1860.650271 4.8112 BFGS: 1127 15:50:30 -1861.063584 4.9091 BFGS: 1128 15:50:30 -1861.484799 5.0090 BFGS: 1129 15:50:30 -1861.914146 5.1110 BFGS: 1130 15:50:30 -1862.351846 5.2151 BFGS: 1131 15:50:31 -1862.798127 5.3214 BFGS: 1132 15:50:31 -1863.253222 5.4299 BFGS: 1133 15:50:31 -1863.717372 5.5408 BFGS: 1134 15:50:31 -1864.190825 5.6541 BFGS: 1135 15:50:31 -1864.673840 5.7699 BFGS: 1136 15:50:31 -1865.166683 5.8882 BFGS: 1137 15:50:32 -1865.669634 6.0091 BFGS: 1138 15:50:32 -1866.182981 6.1327 BFGS: 1139 15:50:32 -1866.707023 6.2591 BFGS: 1140 15:50:32 -1867.242072 6.3884 BFGS: 1141 15:50:32 -1867.788452 6.5206 BFGS: 1142 15:50:32 -1868.346500 6.6559 BFGS: 1143 15:50:32 -1868.916567 6.7942 BFGS: 1144 15:50:33 -1869.499019 6.9358 BFGS: 1145 15:50:33 -1870.094235 7.0807 BFGS: 1146 15:50:33 -1870.704438 7.2481 BFGS: 1147 15:50:33 -1871.329199 7.4013 BFGS: 1148 15:50:33 -1871.967922 7.5579 BFGS: 1149 15:50:33 -1872.621104 7.7182 BFGS: 1150 15:50:34 -1873.289233 7.8824 BFGS: 1151 15:50:34 -1873.972811 8.0505 BFGS: 1152 15:50:34 -1874.672361 8.2227 BFGS: 1153 15:50:34 -1875.388423 8.3992 BFGS: 1154 15:50:34 -1876.121607 8.5687 BFGS: 1155 15:50:34 -1876.873313 8.7556 BFGS: 1156 15:50:34 -1877.643022 8.9461 BFGS: 1157 15:50:35 -1878.431715 9.1300 BFGS: 1158 15:50:35 -1879.240463 9.3308 BFGS: 1159 15:50:35 -1880.069953 9.5339 BFGS: 1160 15:50:35 -1880.923075 9.7458 BFGS: 1161 15:50:35 -1881.797797 9.9631 BFGS: 1162 15:50:35 -1882.695093 10.1858 BFGS: 1163 15:50:35 -1883.615906 10.4142 BFGS: 1164 15:50:36 -1884.561970 10.6541 BFGS: 1165 15:50:36 -1885.534751 10.8959 BFGS: 1166 15:50:36 -1886.533888 11.1433 BFGS: 1167 15:50:36 -1887.560551 11.3969 BFGS: 1168 15:50:36 -1888.615873 11.6571 BFGS: 1169 15:50:36 -1889.701018 11.9239 BFGS: 1170 15:50:36 -1890.817193 12.1977 BFGS: 1171 15:50:37 -1891.965658 12.4784 BFGS: 1172 15:50:37 -1893.149521 12.7823 BFGS: 1173 15:50:37 -1894.371023 13.0844 BFGS: 1174 15:50:37 -1895.630199 13.3895 BFGS: 1175 15:50:37 -1896.926969 13.7017 BFGS: 1176 15:50:37 -1898.263087 14.0213 BFGS: 1177 15:50:38 -1899.640200 14.3485 BFGS: 1178 15:50:38 -1901.059931 14.6833 BFGS: 1179 15:50:38 -1902.523890 15.0257 BFGS: 1180 15:50:38 -1904.033671 15.3756 BFGS: 1181 15:50:38 -1905.590828 15.7327 BFGS: 1182 15:50:38 -1907.198373 16.1027 BFGS: 1183 15:50:38 -1908.859897 16.4759 BFGS: 1184 15:50:39 -1910.572848 16.8569 BFGS: 1185 15:50:39 -1912.339128 17.2396 BFGS: 1186 15:50:39 -1914.159307 17.6212 BFGS: 1187 15:50:39 -1916.034499 18.0134 BFGS: 1188 15:50:39 -1917.962593 18.4014 BFGS: 1189 15:50:39 -1919.948922 18.8031 BFGS: 1190 15:50:39 -1921.988937 19.2114 BFGS: 1191 15:50:40 -1924.077488 19.5993 BFGS: 1192 15:50:40 -1926.208754 19.9790 BFGS: 1193 15:50:40 -1928.376816 20.3466 BFGS: 1194 15:50:40 -1930.575072 20.7052 BFGS: 1195 15:50:40 -1932.794341 21.0361 BFGS: 1196 15:50:40 -1935.020926 21.3405 BFGS: 1197 15:50:41 -1937.240751 21.6125 BFGS: 1198 15:50:41 -1939.439606 21.8472 BFGS: 1199 15:50:41 -1941.603494 22.0484 BFGS: 1200 15:50:41 -1943.718564 22.1960 BFGS: 1201 15:50:41 -1945.764134 22.2923 BFGS: 1202 15:50:41 -1947.723397 22.3336 BFGS: 1203 15:50:41 -1949.580154 22.3165 BFGS: 1204 15:50:42 -1951.319998 22.2387 BFGS: 1205 15:50:42 -1952.931542 22.0993 BFGS: 1206 15:50:42 -1954.407615 21.8990 BFGS: 1207 15:50:42 -1955.746275 21.6330 BFGS: 1208 15:50:42 -1956.951689 21.3202 BFGS: 1209 15:50:42 -1958.032934 20.9665 BFGS: 1210 15:50:43 -1959.004951 20.5679 BFGS: 1211 15:50:43 -1959.886578 20.1397 BFGS: 1212 15:50:43 -1960.697287 19.6782 BFGS: 1213 15:50:43 -1961.455674 19.1977 BFGS: 1214 15:50:43 -1962.178652 20.3283 BFGS: 1215 15:50:43 -1962.879793 21.9554 BFGS: 1216 15:50:43 -1963.569094 23.3305 BFGS: 1217 15:50:44 -1964.254168 24.5093 BFGS: 1218 15:50:44 -1964.938035 25.4091 BFGS: 1219 15:50:44 -1965.622742 26.1231 BFGS: 1220 15:50:44 -1966.309273 26.6546 BFGS: 1221 15:50:44 -1966.997451 27.0409 BFGS: 1222 15:50:44 -1967.686457 27.2792 BFGS: 1223 15:50:45 -1968.374910 27.3824 BFGS: 1224 15:50:45 -1969.061122 27.3610 BFGS: 1225 15:50:45 -1969.742409 27.2257 BFGS: 1226 15:50:45 -1970.417533 26.9497 BFGS: 1227 15:50:45 -1971.083051 26.6012 BFGS: 1228 15:50:45 -1971.738015 26.1711 BFGS: 1229 15:50:45 -1972.380142 25.6494 BFGS: 1230 15:50:46 -1973.007538 25.0498 BFGS: 1231 15:50:46 -1973.618115 24.3654 BFGS: 1232 15:50:46 -1974.209606 23.6030 BFGS: 1233 15:50:46 -1974.780583 22.7722 BFGS: 1234 15:50:46 -1975.329360 21.8624 BFGS: 1235 15:50:46 -1975.854824 20.9050 BFGS: 1236 15:50:47 -1976.354622 19.8661 BFGS: 1237 15:50:47 -1976.829078 19.8657 BFGS: 1238 15:50:47 -1977.276293 19.8963 BFGS: 1239 15:50:47 -1977.695655 20.1846 BFGS: 1240 15:50:47 -1978.087352 20.6115 BFGS: 1241 15:50:47 -1978.450330 20.9221 BFGS: 1242 15:50:47 -1978.785901 21.1163 BFGS: 1243 15:50:48 -1979.094405 21.1083 BFGS: 1244 15:50:48 -1979.377224 20.9153 BFGS: 1245 15:50:48 -1979.635877 20.4677 BFGS: 1246 15:50:48 -1979.872658 19.6918 BFGS: 1247 15:50:48 -1980.091228 18.4682 BFGS: 1248 15:50:48 -1980.297771 16.5775 BFGS: 1249 15:50:49 -1980.504432 13.5070 BFGS: 1250 15:50:49 -1980.719682 8.3578 BFGS: 1251 15:50:49 -1980.902338 5.3879 BFGS: 1252 15:50:49 -1981.102266 3.6899 BFGS: 1253 15:50:49 -1981.169497 1.6462 BFGS: 1254 15:50:49 -1981.177948 0.7061 BFGS: 1255 15:50:49 -1981.182418 0.3453 BFGS: 1256 15:50:50 -1981.185519 0.3130 BFGS: 1257 15:50:50 -1981.186575 0.1803 BFGS: 1258 15:50:50 -1981.186706 0.0482 BFGS: 1259 15:50:50 -1981.186713 0.0098 BFGS: 1260 15:50:50 -1981.186714 0.0030 BFGS: 1261 15:50:50 -1981.186714 0.0013 BFGS: 1262 15:50:51 -1981.186714 0.0004 BFGS: 1263 15:50:51 -1981.186714 0.0001 BFGS: 1264 15:50:51 -1981.186714 0.0000 BFGS: 1265 15:50:51 -1981.186714 0.0000 BFGS: 1266 15:50:51 -1981.186714 0.0000 BFGS: 1267 15:50:51 -1981.186714 0.0000 BFGS: 1268 15:50:51 -1981.186714 0.0000 BFGS: 1269 15:50:52 -1981.186714 0.0000 BFGS: 1270 15:50:52 -1981.186714 0.0000 BFGS: 1271 15:50:52 -1981.186714 0.0000 BFGS: 1272 15:50:52 -1981.186714 0.0000 BFGS: 1273 15:50:52 -1981.186714 0.0000 BFGS: 1274 15:50:52 -1981.186714 0.0000 BFGS: 1275 15:50:53 -1981.186714 0.0000 Minimization converged after 1275 steps. Maximum force component: 5.6350011693695715e-09 eV/Angstrom Maximum stress component: 1.7508083754042373e-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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 1.36117592e-29 5.12866424e-01] [0.00000000e+00 1.01663372e-16 4.87133576e-01] [6.66666667e-01 3.33333333e-01 8.46199757e-01] [6.66666667e-01 3.33333333e-01 8.20466910e-01] [3.33333333e-01 6.66666667e-01 1.79533090e-01] [3.33333333e-01 6.66666667e-01 1.53800243e-01] [2.65255264e-30 3.95978448e-29 6.77608725e-01] [0.00000000e+00 0.00000000e+00 3.22391275e-01] [6.66666667e-01 3.33333333e-01 1.09420584e-02] [6.66666667e-01 3.33333333e-01 6.55724608e-01] [3.33333333e-01 6.66666667e-01 3.44275392e-01] [3.33333333e-01 6.66666667e-01 9.89057942e-01] [4.22916299e-29 7.42459590e-30 7.03342041e-01] [0.00000000e+00 1.85614898e-30 2.96657959e-01] [6.66666667e-01 3.33333333e-01 3.66753747e-02] [6.66666667e-01 3.33333333e-01 6.29991292e-01] [3.33333333e-01 6.66666667e-01 3.70008708e-01] [3.33333333e-01 6.66666667e-01 9.63324625e-01] [0.00000000e+00 1.73240571e-29 7.72849487e-01] [0.00000000e+00 1.60866245e-29 2.27150513e-01] [6.66666667e-01 3.33333333e-01 1.06182820e-01] [6.66666667e-01 3.33333333e-01 5.60483846e-01] [3.33333333e-01 6.66666667e-01 4.39516154e-01] [3.33333333e-01 6.66666667e-01 8.93817180e-01] [5.49737199e-29 0.00000000e+00 7.98582802e-01] [0.00000000e+00 0.00000000e+00 2.01417198e-01] [6.66666667e-01 3.33333333e-01 1.31916136e-01] [6.66666667e-01 3.33333333e-01 5.34750531e-01] [3.33333333e-01 6.66666667e-01 4.65249469e-01] [3.33333333e-01 6.66666667e-01 8.68083864e-01] [2.66904563e-29 0.00000000e+00 9.15703358e-01] [0.00000000e+00 1.94895642e-29 8.42966420e-02] [6.66666667e-01 3.33333333e-01 2.49036691e-01] [6.66666667e-01 3.33333333e-01 4.17629975e-01] [3.33333333e-01 6.66666667e-01 5.82370025e-01] [3.33333333e-01 6.66666667e-01 7.50963309e-01] [0.00000000e+00 1.97989224e-29 9.41438447e-01] [0.00000000e+00 1.85614898e-30 5.85615530e-02] [6.66666667e-01 3.33333333e-01 2.74771780e-01] [6.66666667e-01 3.33333333e-01 3.91894886e-01] [3.33333333e-01 6.66666667e-01 6.08105114e-01] [3.33333333e-01 6.66666667e-01 7.25228220e-01]] cellpar = Cell([[1.472238689549892, 1.0472062748114232e-16, 3.4663179102207303e-15], [-0.736119344774946, 1.2749961055844554, -1.900472239359915e-15], [6.811333062215972e-14, -2.198107800886666e-14, 55.64730826269052]]) forces = [[-4.11686190e-24 1.32854683e-24 -3.36342225e-09] [ 4.11686603e-24 -1.32856113e-24 3.36342225e-09] [-4.11681648e-24 1.32853252e-24 -3.36342225e-09] [ 4.11686190e-24 -1.32854683e-24 3.36342225e-09] [-4.11681648e-24 1.32853252e-24 -3.36342225e-09] [ 4.11681648e-24 -1.32853252e-24 3.36342225e-09] [ 7.34196776e-25 -2.36931424e-25 5.99851927e-10] [-7.34229812e-25 2.36945729e-25 -5.99851927e-10] [ 7.34229812e-25 -2.36945729e-25 5.99851927e-10] [-7.34213294e-25 2.36931424e-25 -5.99851927e-10] [ 7.34188518e-25 -2.36931424e-25 5.99851927e-10] [-7.34205035e-25 2.36931424e-25 -5.99851927e-10] [ 3.33510426e-24 -1.07633174e-24 2.72469712e-09] [-3.33517859e-24 1.07627452e-24 -2.72469712e-09] [ 3.33515329e-24 -1.07633174e-24 2.72469712e-09] [-3.33518685e-24 1.07631743e-24 -2.72469712e-09] [ 3.33511252e-24 -1.07636035e-24 2.72469712e-09] [-3.33518685e-24 1.07628883e-24 -2.72469712e-09] [ 2.30719816e-24 -7.44601614e-25 1.88490708e-09] [-2.30716925e-24 7.44551548e-25 -1.88490708e-09] [ 2.30720229e-24 -7.44608767e-25 1.88490708e-09] [-2.30722293e-24 7.44544396e-25 -1.88490708e-09] [ 2.30717338e-24 -7.44573005e-25 1.88490708e-09] [-2.30719816e-24 7.44544396e-25 -1.88490708e-09] [-3.53123841e-24 1.13958792e-24 -2.88494516e-09] [ 3.53128384e-24 -1.13958792e-24 2.88494516e-09] [-3.53126732e-24 1.13961653e-24 -2.88494516e-09] [ 3.53125493e-24 -1.13953071e-24 2.88494516e-09] [-3.53126732e-24 1.13961653e-24 -2.88494516e-09] [ 3.53121777e-24 -1.13958792e-24 2.88494516e-09] [-2.68387341e-24 8.66106862e-25 -2.19269089e-09] [ 2.68387341e-24 -8.66164081e-25 2.19269089e-09] [-2.68391057e-24 8.66128319e-25 -2.19269089e-09] [ 2.68391470e-24 -8.66192690e-25 2.19269089e-09] [-2.68384863e-24 8.66106862e-25 -2.19269089e-09] [ 2.68393948e-24 -8.66164081e-25 2.19269089e-09] [ 6.89737416e-24 -2.22586508e-24 5.63500117e-09] [-6.89735352e-24 2.22587939e-24 -5.63500117e-09] [ 6.89737829e-24 -2.22586508e-24 5.63500117e-09] [-6.89736177e-24 2.22589369e-24 -5.63500117e-09] [ 6.89737829e-24 -2.22586508e-24 5.63500117e-09] [-6.89736177e-24 2.22589369e-24 -5.63500117e-09]] stress = [-1.75080838e-10 -1.75080838e-10 -1.33363393e-10 -2.37031965e-26 4.19257508e-25 -3.02151957e-26] energy per atom = -47.17111223149083 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0