element(s): ['C', 'F'] AFLOW prototype label: AB4_mC20_15_e_2f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['8.8976', '0.49323413', '0.98188275', '115.6606', '0.68325323', '0.60491379', '0.99336632', '0.7154247', '0.41183968', '0.63915059', '0.61511786'] Parameter values for parameter set 1: ['8.7067', '0.51183571', '1.0053292', '120.2374', '0.32407854', '0.60275566', '0.35049859', '0.71251742', '0.39647486', '0.0022131469', '0.60962212'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'F', 'F'] representative atom coordinates = [[0. 0.68325323 0.25 ] [0.60491379 0.99336632 0.7154247 ] [0.41183968 0.63915059 0.61511786]] spacegroup = 15 cell = [[8.8976, 0, 0], [0, 4.3886, 0], [-3.7832049574732, 0, 7.8747727084501]] ========================================= Step Time Energy fmax BFGS: 0 16:02:13 -53.264604 2.149110 BFGS: 1 16:02:13 -53.397242 2.140470 BFGS: 2 16:02:13 -53.571254 0.927590 BFGS: 3 16:02:13 -53.518054 2.273570 BFGS: 4 16:02:13 -53.585225 0.173663 BFGS: 5 16:02:13 -53.586458 0.167762 BFGS: 6 16:02:13 -53.608856 0.252875 BFGS: 7 16:02:13 -53.630526 0.405253 BFGS: 8 16:02:13 -53.652443 0.522802 BFGS: 9 16:02:13 -53.674717 0.623057 BFGS: 10 16:02:13 -53.697296 0.714591 BFGS: 11 16:02:13 -53.720095 0.802159 BFGS: 12 16:02:13 -53.743036 0.888424 BFGS: 13 16:02:13 -53.766070 0.974683 BFGS: 14 16:02:13 -53.789169 1.061531 BFGS: 15 16:02:13 -53.812315 1.149272 BFGS: 16 16:02:13 -53.835493 1.238090 BFGS: 17 16:02:13 -53.858690 1.328105 BFGS: 18 16:02:13 -53.881895 1.419409 BFGS: 19 16:02:13 -53.905094 1.512070 BFGS: 20 16:02:13 -53.928278 1.606145 BFGS: 21 16:02:13 -53.951434 1.701681 BFGS: 22 16:02:13 -53.974553 1.798717 BFGS: 23 16:02:13 -53.997859 1.896002 BFGS: 24 16:02:13 -54.021144 1.996586 BFGS: 25 16:02:13 -54.044393 2.098215 BFGS: 26 16:02:13 -54.067733 2.201334 BFGS: 27 16:02:13 -54.091015 2.306557 BFGS: 28 16:02:14 -54.114234 2.412854 BFGS: 29 16:02:14 -54.137386 2.520755 BFGS: 30 16:02:14 -54.160472 2.630227 BFGS: 31 16:02:14 -54.183494 2.741257 BFGS: 32 16:02:14 -54.206456 2.853824 BFGS: 33 16:02:14 -54.229365 2.967899 BFGS: 34 16:02:14 -54.252232 3.083443 BFGS: 35 16:02:14 -54.275314 3.200412 BFGS: 36 16:02:14 -54.298606 3.318379 BFGS: 37 16:02:14 -54.322156 3.437954 BFGS: 38 16:02:14 -54.346094 3.558338 BFGS: 39 16:02:14 -54.370341 3.679199 BFGS: 40 16:02:14 -54.394895 3.800535 BFGS: 41 16:02:14 -54.419897 3.922465 BFGS: 42 16:02:14 -54.445728 4.043187 BFGS: 43 16:02:14 -54.470686 4.165054 BFGS: 44 16:02:14 -54.493984 4.292662 BFGS: 45 16:02:14 -54.516803 4.428814 BFGS: 46 16:02:15 -54.538777 4.567713 BFGS: 47 16:02:15 -54.560228 4.709902 BFGS: 48 16:02:15 -54.581499 4.855555 BFGS: 49 16:02:15 -54.602081 5.003736 BFGS: 50 16:02:15 -54.622690 5.154522 BFGS: 51 16:02:15 -54.643302 5.306272 BFGS: 52 16:02:15 -54.664834 5.460195 BFGS: 53 16:02:15 -54.687046 5.613238 BFGS: 54 16:02:15 -54.709930 5.766492 BFGS: 55 16:02:15 -54.732943 5.916705 BFGS: 56 16:02:16 -54.755708 6.073654 BFGS: 57 16:02:16 -54.779475 6.232916 BFGS: 58 16:02:16 -54.804465 6.389410 BFGS: 59 16:02:16 -54.829706 6.550618 BFGS: 60 16:02:16 -54.855979 6.712303 BFGS: 61 16:02:16 -54.882097 6.882199 BFGS: 62 16:02:16 -54.910042 7.048230 BFGS: 63 16:02:16 -54.942090 7.196848 BFGS: 64 16:02:16 -54.977400 7.343674 BFGS: 65 16:02:16 -55.015392 7.489049 BFGS: 66 16:02:16 -55.055483 7.631973 BFGS: 67 16:02:16 -55.097273 7.774759 BFGS: 68 16:02:16 -55.140493 7.918259 BFGS: 69 16:02:16 -55.184934 8.062815 BFGS: 70 16:02:16 -55.230599 8.208975 BFGS: 71 16:02:16 -55.277988 8.355823 BFGS: 72 16:02:17 -55.328145 8.502118 BFGS: 73 16:02:17 -55.379984 8.643719 BFGS: 74 16:02:17 -55.432691 8.791852 BFGS: 75 16:02:17 -55.487395 8.940520 BFGS: 76 16:02:17 -55.542039 9.083089 BFGS: 77 16:02:17 -55.598631 9.251091 BFGS: 78 16:02:17 -55.655743 9.391152 BFGS: 79 16:02:17 -55.715329 9.573482 BFGS: 80 16:02:17 -55.774234 9.732658 BFGS: 81 16:02:17 -55.835099 9.913818 BFGS: 82 16:02:17 -55.895211 10.071405 BFGS: 83 16:02:17 -55.954888 10.228580 BFGS: 84 16:02:17 -56.014821 10.395080 BFGS: 85 16:02:17 -56.075169 10.566503 BFGS: 86 16:02:17 -56.135981 10.753867 BFGS: 87 16:02:17 -56.197924 10.939887 BFGS: 88 16:02:17 -56.260024 11.141486 BFGS: 89 16:02:17 -56.322593 11.346063 BFGS: 90 16:02:17 -56.385076 11.555047 BFGS: 91 16:02:17 -56.447689 11.767748 BFGS: 92 16:02:17 -56.510261 11.986529 BFGS: 93 16:02:18 -56.572822 12.209279 BFGS: 94 16:02:18 -56.635472 12.437639 BFGS: 95 16:02:18 -56.697692 12.676285 BFGS: 96 16:02:18 -56.760184 12.911225 BFGS: 97 16:02:18 -56.822366 13.159874 BFGS: 98 16:02:18 -56.884510 13.408800 BFGS: 99 16:02:18 -56.946913 13.666007 BFGS: 100 16:02:18 -57.008609 13.936788 BFGS: 101 16:02:18 -57.070488 14.199553 BFGS: 102 16:02:18 -57.132598 14.471217 BFGS: 103 16:02:19 -57.193748 14.758884 BFGS: 104 16:02:19 -57.255035 15.042641 BFGS: 105 16:02:19 -57.316451 15.334889 BFGS: 106 16:02:19 -57.377229 15.643291 BFGS: 107 16:02:19 -57.437730 15.950758 BFGS: 108 16:02:19 -57.498369 16.261785 BFGS: 109 16:02:19 -57.558820 16.584917 BFGS: 110 16:02:19 -57.619115 16.918584 BFGS: 111 16:02:19 -57.679289 17.262818 BFGS: 112 16:02:19 -57.740126 17.601949 BFGS: 113 16:02:20 -57.801111 17.957564 BFGS: 114 16:02:20 -57.862258 18.321520 BFGS: 115 16:02:20 -57.924123 18.693112 BFGS: 116 16:02:20 -57.985777 19.076141 BFGS: 117 16:02:20 -58.047893 19.460303 BFGS: 118 16:02:20 -58.110228 19.856406 BFGS: 119 16:02:20 -58.172468 20.263907 BFGS: 120 16:02:20 -58.234972 20.676168 BFGS: 121 16:02:20 -58.297708 21.097438 BFGS: 122 16:02:20 -58.360466 21.530130 BFGS: 123 16:02:20 -58.423426 21.969702 BFGS: 124 16:02:20 -58.487259 22.413612 BFGS: 125 16:02:21 -58.552147 22.870604 BFGS: 126 16:02:21 -58.617547 23.346119 BFGS: 127 16:02:21 -58.684196 23.815557 BFGS: 128 16:02:21 -58.752769 24.303268 BFGS: 129 16:02:21 -58.826038 24.296061 BFGS: 130 16:02:21 -58.898138 24.264150 BFGS: 131 16:02:21 -58.969966 24.236291 BFGS: 132 16:02:22 -59.033017 24.949300 BFGS: 133 16:02:22 -59.105652 25.110022 BFGS: 134 16:02:22 -59.178310 25.295376 BFGS: 135 16:02:22 -59.252022 25.556457 BFGS: 136 16:02:22 -59.326196 25.827088 BFGS: 137 16:02:22 -59.400498 26.164773 BFGS: 138 16:02:22 -59.479521 26.413473 BFGS: 139 16:02:22 -59.558175 26.797529 BFGS: 140 16:02:22 -59.644419 27.028819 BFGS: 141 16:02:23 -59.729243 27.456503 BFGS: 142 16:02:23 -59.820342 27.730767 BFGS: 143 16:02:23 -59.912299 28.130896 BFGS: 144 16:02:23 -60.008460 28.464149 BFGS: 145 16:02:23 -60.107157 28.837559 BFGS: 146 16:02:24 -60.205997 29.208570 BFGS: 147 16:02:24 -60.306458 29.573924 BFGS: 148 16:02:24 -60.408866 29.935487 BFGS: 149 16:02:24 -60.514130 30.287705 BFGS: 150 16:02:24 -60.622183 30.633397 BFGS: 151 16:02:25 -60.733318 30.973326 BFGS: 152 16:02:25 -60.848922 31.282005 BFGS: 153 16:02:25 -60.967193 31.635261 BFGS: 154 16:02:25 -61.095273 31.831094 BFGS: 155 16:02:25 -61.223441 32.206134 BFGS: 156 16:02:26 -61.366553 32.294728 BFGS: 157 16:02:26 -61.506177 32.614434 BFGS: 158 16:02:26 -61.664572 33.220875 BFGS: 159 16:02:26 -61.826128 33.602214 BFGS: 160 16:02:27 -62.004430 34.128292 BFGS: 161 16:02:27 -62.190184 34.567671 BFGS: 162 16:02:27 -62.387601 35.059876 BFGS: 163 16:02:27 -62.592806 35.532803 BFGS: 164 16:02:27 -62.806419 36.011404 BFGS: 165 16:02:28 -63.027197 36.482625 BFGS: 166 16:02:28 -63.254055 36.958707 BFGS: 167 16:02:28 -63.485534 37.415852 BFGS: 168 16:02:28 -63.723362 37.868783 BFGS: 169 16:02:28 -63.967410 38.315563 BFGS: 170 16:02:29 -64.216353 38.737391 BFGS: 171 16:02:29 -64.473846 39.185671 BFGS: 172 16:02:29 -64.738566 39.605012 BFGS: 173 16:02:29 -65.015071 40.062233 BFGS: 174 16:02:29 -65.301531 40.504970 BFGS: 175 16:02:30 -65.602773 41.011404 BFGS: 176 16:02:30 -65.918371 41.550087 BFGS: 177 16:02:30 -66.251134 42.194605 BFGS: 178 16:02:30 -66.593192 42.906268 BFGS: 179 16:02:31 -66.933069 43.673366 BFGS: 180 16:02:31 -67.278711 44.669807 BFGS: 181 16:02:31 -67.622247 46.310502 BFGS: 182 16:02:31 -67.967448 48.241069 BFGS: 183 16:02:32 -68.309955 50.159064 BFGS: 184 16:02:32 -68.653278 51.988867 BFGS: 185 16:02:32 -69.033645 53.873617 BFGS: 186 16:02:32 -69.422935 55.758469 BFGS: 187 16:02:33 -69.816130 57.941164 BFGS: 188 16:02:33 -70.217187 61.144814 BFGS: 189 16:02:33 -70.625709 64.850293 BFGS: 190 16:02:33 -71.027648 68.692921 BFGS: 191 16:02:33 -71.478455 72.377761 BFGS: 192 16:02:33 -72.010806 75.363689 BFGS: 193 16:02:34 -72.639590 77.439528 BFGS: 194 16:02:34 -73.369793 78.656951 BFGS: 195 16:02:34 -74.208523 79.161853 BFGS: 196 16:02:34 -75.160823 79.110169 BFGS: 197 16:02:35 -76.229055 78.622677 BFGS: 198 16:02:35 -77.415800 77.773441 BFGS: 199 16:02:35 -78.733230 76.597248 BFGS: 200 16:02:35 -80.189772 75.113659 BFGS: 201 16:02:35 -81.793474 73.324862 BFGS: 202 16:02:36 -83.480810 71.304076 BFGS: 203 16:02:36 -85.257964 69.087019 BFGS: 204 16:02:36 -87.130185 66.684138 BFGS: 205 16:02:36 -89.099285 64.122565 BFGS: 206 16:02:36 -91.161644 61.426640 BFGS: 207 16:02:36 -93.309434 58.623176 BFGS: 208 16:02:36 -95.539572 55.733417 BFGS: 209 16:02:36 -97.836469 52.787957 BFGS: 210 16:02:36 -100.189687 49.808731 BFGS: 211 16:02:37 -102.582615 46.817782 BFGS: 212 16:02:37 -104.992440 43.851513 BFGS: 213 16:02:37 -107.401906 40.931124 BFGS: 214 16:02:37 -109.788602 38.088127 BFGS: 215 16:02:37 -112.139273 35.338972 BFGS: 216 16:02:37 -114.433965 32.708247 BFGS: 217 16:02:38 -116.663682 30.209828 BFGS: 218 16:02:38 -118.818590 27.859751 BFGS: 219 16:02:38 -120.894452 25.657175 BFGS: 220 16:02:38 -122.882327 23.617871 BFGS: 221 16:02:39 -124.792482 21.723814 BFGS: 222 16:02:39 -126.619242 20.112229 BFGS: 223 16:02:39 -128.368030 18.917183 BFGS: 224 16:02:39 -130.060353 17.776050 BFGS: 225 16:02:39 -131.691395 16.734588 BFGS: 226 16:02:39 -133.278281 15.776912 BFGS: 227 16:02:39 -134.829730 14.897439 BFGS: 228 16:02:40 -136.356472 14.087811 BFGS: 229 16:02:40 -137.868814 13.453450 BFGS: 230 16:02:40 -139.375559 13.375667 BFGS: 231 16:02:40 -140.879657 13.311023 BFGS: 232 16:02:40 -142.319923 13.255569 BFGS: 233 16:02:40 -143.664871 13.203196 BFGS: 234 16:02:40 -144.990468 13.156373 BFGS: 235 16:02:40 -146.289758 13.110330 BFGS: 236 16:02:40 -147.614162 13.065886 BFGS: 237 16:02:40 -148.983859 13.018968 BFGS: 238 16:02:40 -150.416750 12.969416 BFGS: 239 16:02:40 -151.912719 12.910179 BFGS: 240 16:02:41 -153.366907 12.842461 BFGS: 241 16:02:41 -154.778192 12.758912 BFGS: 242 16:02:41 -156.156662 12.649634 BFGS: 243 16:02:41 -157.508527 12.507410 BFGS: 244 16:02:41 -158.836768 12.329404 BFGS: 245 16:02:41 -160.149141 12.112008 BFGS: 246 16:02:41 -161.449917 11.854296 BFGS: 247 16:02:41 -162.745371 11.562220 BFGS: 248 16:02:41 -164.028689 11.249917 BFGS: 249 16:02:41 -165.312065 10.921337 BFGS: 250 16:02:41 -166.583734 10.601550 BFGS: 251 16:02:41 -167.835089 10.308956 BFGS: 252 16:02:42 -169.064203 10.050401 BFGS: 253 16:02:42 -170.263196 9.833422 BFGS: 254 16:02:42 -171.423047 9.657184 BFGS: 255 16:02:42 -172.538407 9.515566 BFGS: 256 16:02:42 -173.605514 9.408837 BFGS: 257 16:02:42 -174.621270 9.327117 BFGS: 258 16:02:42 -175.582744 9.363044 BFGS: 259 16:02:42 -176.473571 9.754857 BFGS: 260 16:02:42 -177.317746 10.127477 BFGS: 261 16:02:42 -178.128145 10.477864 BFGS: 262 16:02:43 -179.106522 10.870702 BFGS: 263 16:02:43 -180.240980 11.268102 BFGS: 264 16:02:43 -181.550881 11.779792 BFGS: 265 16:02:43 -183.003603 12.744320 BFGS: 266 16:02:43 -184.600526 13.749293 BFGS: 267 16:02:43 -186.343834 14.793943 BFGS: 268 16:02:43 -188.233565 15.849667 BFGS: 269 16:02:43 -190.269196 16.916347 BFGS: 270 16:02:43 -192.468198 17.987361 BFGS: 271 16:02:43 -194.854519 19.063245 BFGS: 272 16:02:44 -197.420158 20.141152 BFGS: 273 16:02:44 -200.200797 21.218603 BFGS: 274 16:02:44 -203.206590 22.317751 BFGS: 275 16:02:44 -206.494303 23.397089 BFGS: 276 16:02:44 -210.033803 24.473250 BFGS: 277 16:02:44 -213.847523 25.494719 BFGS: 278 16:02:44 -217.916224 26.470404 BFGS: 279 16:02:44 -222.207353 27.402335 BFGS: 280 16:02:44 -226.778577 28.218822 BFGS: 281 16:02:45 -231.476885 28.913039 BFGS: 282 16:02:45 -236.160822 29.375192 BFGS: 283 16:02:45 -240.463612 29.591799 BFGS: 284 16:02:45 -244.044243 29.585931 BFGS: 285 16:02:45 -247.714679 29.402888 BFGS: 286 16:02:45 -251.640589 29.966729 BFGS: 287 16:02:45 -255.286842 30.408353 BFGS: 288 16:02:45 -258.215838 30.691603 BFGS: 289 16:02:45 -260.585667 30.822878 BFGS: 290 16:02:46 -262.585088 30.856394 BFGS: 291 16:02:46 -264.328978 30.774420 BFGS: 292 16:02:46 -265.808169 30.602218 BFGS: 293 16:02:46 -267.271156 30.308597 BFGS: 294 16:02:46 -268.423134 29.910373 BFGS: 295 16:02:46 -269.734764 29.396058 BFGS: 296 16:02:46 -270.716697 28.774396 BFGS: 297 16:02:46 -271.759224 28.060014 BFGS: 298 16:02:46 -272.636743 27.282224 BFGS: 299 16:02:47 -273.481644 26.451808 BFGS: 300 16:02:47 -274.275538 25.588007 BFGS: 301 16:02:47 -275.042366 24.708846 BFGS: 302 16:02:47 -275.788574 23.800281 BFGS: 303 16:02:47 -276.517459 22.872562 BFGS: 304 16:02:47 -277.236130 21.950587 BFGS: 305 16:02:48 -277.946000 21.021835 BFGS: 306 16:02:48 -278.650431 20.081938 BFGS: 307 16:02:48 -279.352387 19.148536 BFGS: 308 16:02:48 -280.053031 18.191101 BFGS: 309 16:02:48 -280.750921 17.253004 BFGS: 310 16:02:48 -281.449681 16.893667 BFGS: 311 16:02:48 -282.148785 16.685855 BFGS: 312 16:02:48 -282.847857 16.441637 BFGS: 313 16:02:49 -283.549238 16.167121 BFGS: 314 16:02:49 -284.226304 15.881096 BFGS: 315 16:02:49 -284.877459 15.587222 BFGS: 316 16:02:49 -285.515270 15.287612 BFGS: 317 16:02:49 -286.139775 14.984642 BFGS: 318 16:02:49 -286.765154 14.674373 BFGS: 319 16:02:49 -287.389580 14.355743 BFGS: 320 16:02:49 -288.039739 14.021005 BFGS: 321 16:02:49 -288.693504 13.679929 BFGS: 322 16:02:50 -289.390527 13.314880 BFGS: 323 16:02:50 -290.096547 12.940840 BFGS: 324 16:02:50 -290.875296 12.532055 BFGS: 325 16:02:50 -291.638421 12.120984 BFGS: 326 16:02:50 -292.565543 11.644651 BFGS: 327 16:02:50 -293.360631 11.189975 BFGS: 328 16:02:50 -294.571076 10.615147 BFGS: 329 16:02:50 -295.324360 10.101753 BFGS: 330 16:02:51 -296.612518 10.666671 BFGS: 331 16:02:51 -297.481635 12.118445 BFGS: 332 16:02:51 -298.375182 13.045121 BFGS: 333 16:02:51 -299.131631 14.356246 BFGS: 334 16:02:51 -299.754871 14.909994 BFGS: 335 16:02:52 -300.303927 15.621296 BFGS: 336 16:02:52 -300.788134 15.750628 BFGS: 337 16:02:52 -301.236210 15.941562 BFGS: 338 16:02:52 -301.656733 15.630486 BFGS: 339 16:02:53 -302.065970 15.596450 BFGS: 340 16:02:53 -302.431284 15.964265 BFGS: 341 16:02:53 -302.771564 15.944986 BFGS: 342 16:02:53 -303.101166 15.978610 BFGS: 343 16:02:54 -303.432573 15.857071 BFGS: 344 16:02:54 -303.772446 15.633004 BFGS: 345 16:02:54 -304.124427 15.315513 BFGS: 346 16:02:54 -304.488927 14.938446 BFGS: 347 16:02:54 -304.865945 14.508955 BFGS: 348 16:02:54 -305.254449 14.027910 BFGS: 349 16:02:54 -305.653578 13.507623 BFGS: 350 16:02:55 -306.061311 12.942822 BFGS: 351 16:02:55 -306.476689 12.351357 BFGS: 352 16:02:55 -306.897898 11.718298 BFGS: 353 16:02:55 -307.325990 11.056270 BFGS: 354 16:02:55 -307.758537 10.388379 BFGS: 355 16:02:55 -308.198107 9.711817 BFGS: 356 16:02:55 -308.647168 9.175680 BFGS: 357 16:02:55 -309.109220 9.029462 BFGS: 358 16:02:56 -309.587173 8.879038 BFGS: 359 16:02:56 -310.085925 8.727692 BFGS: 360 16:02:56 -310.606366 8.575535 BFGS: 361 16:02:56 -311.120979 8.431891 BFGS: 362 16:02:56 -311.635423 8.296301 BFGS: 363 16:02:56 -312.148151 8.164180 BFGS: 364 16:02:56 -312.658908 8.032356 BFGS: 365 16:02:56 -313.167584 7.897001 BFGS: 366 16:02:57 -313.671440 7.754307 BFGS: 367 16:02:57 -314.163706 7.689940 BFGS: 368 16:02:57 -314.648205 7.870065 BFGS: 369 16:02:57 -315.120000 7.960840 BFGS: 370 16:02:57 -315.574597 7.976893 BFGS: 371 16:02:57 -316.005153 7.932239 BFGS: 372 16:02:57 -316.415817 7.973852 BFGS: 373 16:02:57 -316.790080 8.009286 BFGS: 374 16:02:58 -317.080917 8.055351 BFGS: 375 16:02:58 -317.287302 8.121069 BFGS: 376 16:02:58 -317.587039 8.232435 BFGS: 377 16:02:58 -317.888601 8.239713 BFGS: 378 16:02:58 -318.183708 8.185011 BFGS: 379 16:02:58 -318.487134 8.222709 BFGS: 380 16:02:58 -318.804438 8.549088 BFGS: 381 16:02:58 -319.143135 8.861431 BFGS: 382 16:02:59 -319.509698 9.231377 BFGS: 383 16:02:59 -319.899945 9.627199 BFGS: 384 16:02:59 -320.304654 10.001628 BFGS: 385 16:02:59 -320.735745 10.350636 BFGS: 386 16:02:59 -321.195842 10.650232 BFGS: 387 16:02:59 -321.697883 10.909939 BFGS: 388 16:02:59 -322.251718 11.097528 BFGS: 389 16:03:00 -322.856001 11.223614 BFGS: 390 16:03:00 -323.515520 11.255005 BFGS: 391 16:03:00 -324.226589 11.212942 BFGS: 392 16:03:00 -324.974497 11.055916 BFGS: 393 16:03:00 -325.768622 11.243346 BFGS: 394 16:03:00 -326.584988 11.356726 BFGS: 395 16:03:00 -327.412304 11.396612 BFGS: 396 16:03:00 -328.249608 11.354288 BFGS: 397 16:03:01 -329.079804 11.221163 BFGS: 398 16:03:01 -329.897453 11.006552 BFGS: 399 16:03:01 -330.690990 10.693200 BFGS: 400 16:03:01 -331.454973 10.300509 BFGS: 401 16:03:01 -332.146504 9.824749 BFGS: 402 16:03:01 -332.780887 9.293542 BFGS: 403 16:03:01 -333.343547 8.687505 BFGS: 404 16:03:02 -333.859064 8.000039 BFGS: 405 16:03:02 -334.305099 7.217412 BFGS: 406 16:03:02 -334.713176 6.319099 BFGS: 407 16:03:02 -335.042946 5.274924 BFGS: 408 16:03:02 -335.335358 4.873449 BFGS: 409 16:03:02 -335.529040 4.853931 BFGS: 410 16:03:02 -335.672624 4.823459 BFGS: 411 16:03:02 -335.775622 4.183527 BFGS: 412 16:03:03 -335.875995 3.479642 BFGS: 413 16:03:03 -335.951866 2.749673 BFGS: 414 16:03:03 -335.994936 2.301344 BFGS: 415 16:03:03 -336.031497 2.003419 BFGS: 416 16:03:03 -336.046450 1.938876 BFGS: 417 16:03:03 -336.056869 1.960714 BFGS: 418 16:03:03 -336.060035 2.024225 BFGS: 419 16:03:04 -336.062295 2.122769 BFGS: 420 16:03:04 -336.062978 2.156049 BFGS: 421 16:03:04 -336.064400 2.276766 BFGS: 422 16:03:04 -336.065061 2.298663 BFGS: 423 16:03:04 -336.074325 2.510732 BFGS: 424 16:03:04 -336.091172 2.698572 BFGS: 425 16:03:04 -336.121968 2.820980 BFGS: 426 16:03:04 -336.173189 3.731337 BFGS: 427 16:03:05 -336.229401 4.903779 BFGS: 428 16:03:05 -336.261763 5.810436 BFGS: 429 16:03:05 -336.269764 6.341565 BFGS: 430 16:03:05 -336.272320 6.756022 BFGS: 431 16:03:05 -336.277084 7.624086 BFGS: 432 16:03:05 -336.301769 9.419045 BFGS: 433 16:03:05 -336.377077 11.416187 BFGS: 434 16:03:05 -336.501058 13.186616 BFGS: 435 16:03:06 -336.658055 14.836795 BFGS: 436 16:03:06 -336.807801 16.143409 BFGS: 437 16:03:06 -336.944540 17.412887 BFGS: 438 16:03:06 -337.036990 18.532178 BFGS: 439 16:03:06 -337.057683 19.503375 BFGS: 440 16:03:06 -337.064132 19.028451 BFGS: 441 16:03:06 -337.065097 19.047573 BFGS: 442 16:03:07 -337.074565 19.002283 BFGS: 443 16:03:07 -337.164791 18.754312 BFGS: 444 16:03:07 -337.282363 18.524678 BFGS: 445 16:03:07 -337.419195 18.379328 BFGS: 446 16:03:07 -337.548747 18.342316 BFGS: 447 16:03:07 -337.655009 18.399202 BFGS: 448 16:03:07 -337.718714 18.572705 BFGS: 449 16:03:07 -337.730817 18.696429 BFGS: 450 16:03:08 -337.737450 18.769941 BFGS: 451 16:03:08 -337.745666 18.848875 BFGS: 452 16:03:08 -337.761856 18.947548 BFGS: 453 16:03:08 -337.804068 19.106145 BFGS: 454 16:03:08 -337.912354 19.358102 BFGS: 455 16:03:08 -338.204558 19.789661 BFGS: 456 16:03:08 -339.006896 20.598533 BFGS: 457 16:03:08 -340.571361 21.510607 BFGS: 458 16:03:09 -342.096405 21.738046 BFGS: 459 16:03:09 -343.584601 21.649200 BFGS: 460 16:03:09 -345.102311 21.387482 BFGS: 461 16:03:09 -346.669230 21.014052 BFGS: 462 16:03:09 -348.292991 20.559751 BFGS: 463 16:03:09 -349.979562 19.989953 BFGS: 464 16:03:09 -351.735319 19.468139 BFGS: 465 16:03:10 -353.543091 18.457183 BFGS: 466 16:03:10 -355.408097 17.988084 BFGS: 467 16:03:10 -357.385104 16.994261 BFGS: 468 16:03:10 -359.524953 15.935301 BFGS: 469 16:03:10 -361.803781 14.602048 BFGS: 470 16:03:10 -364.136087 13.092104 BFGS: 471 16:03:10 -366.359638 11.429583 BFGS: 472 16:03:11 -368.327712 10.579317 BFGS: 473 16:03:11 -370.067528 10.692991 BFGS: 474 16:03:11 -371.620655 10.803911 BFGS: 475 16:03:11 -373.079161 10.783878 BFGS: 476 16:03:11 -374.364224 10.617753 BFGS: 477 16:03:11 -375.438944 10.315378 BFGS: 478 16:03:11 -376.282193 10.077257 BFGS: 479 16:03:12 -376.972960 9.848257 BFGS: 480 16:03:12 -377.483436 9.638534 BFGS: 481 16:03:12 -377.874604 9.472826 BFGS: 482 16:03:12 -378.078986 9.334966 BFGS: 483 16:03:12 -378.115674 9.343213 BFGS: 484 16:03:12 -378.128456 9.404942 BFGS: 485 16:03:12 -378.138678 9.420945 BFGS: 486 16:03:13 -378.141809 9.425225 BFGS: 487 16:03:13 -378.142858 9.402877 BFGS: 488 16:03:13 -378.143272 9.383635 BFGS: 489 16:03:13 -378.143514 9.360854 BFGS: 490 16:03:13 -378.143570 9.357747 BFGS: 491 16:03:13 -378.143631 9.356885 BFGS: 492 16:03:13 -378.143636 9.358994 BFGS: 493 16:03:14 -378.143644 9.362735 BFGS: 494 16:03:14 -378.143656 9.366165 BFGS: 495 16:03:14 -378.143693 9.373227 BFGS: 496 16:03:14 -378.143783 9.383686 BFGS: 497 16:03:14 -378.144027 9.401254 BFGS: 498 16:03:14 -378.144657 9.425613 BFGS: 499 16:03:14 -378.146343 9.483761 BFGS: 500 16:03:15 -378.150037 9.542946 BFGS: 501 16:03:15 -378.162609 9.671885 BFGS: 502 16:03:15 -378.192519 9.859529 BFGS: 503 16:03:15 -378.272983 10.183215 BFGS: 504 16:03:15 -378.422853 10.507810 BFGS: 505 16:03:15 -378.638512 10.751083 BFGS: 506 16:03:15 -378.918326 10.893726 BFGS: 507 16:03:16 -379.261187 10.992151 BFGS: 508 16:03:16 -379.654550 10.960705 BFGS: 509 16:03:16 -380.099497 10.879016 BFGS: 510 16:03:16 -380.590003 10.709688 BFGS: 511 16:03:16 -381.119298 10.476280 BFGS: 512 16:03:16 -381.681653 10.200230 BFGS: 513 16:03:16 -382.265568 9.812593 BFGS: 514 16:03:17 -382.868274 9.370064 BFGS: 515 16:03:17 -383.479114 8.870055 BFGS: 516 16:03:17 -384.080985 8.308784 BFGS: 517 16:03:17 -384.656882 7.641337 BFGS: 518 16:03:17 -385.198032 6.945999 BFGS: 519 16:03:17 -385.681278 6.199905 BFGS: 520 16:03:17 -386.094787 5.427853 BFGS: 521 16:03:18 -386.425425 4.655150 BFGS: 522 16:03:18 -386.663025 3.911647 BFGS: 523 16:03:18 -386.806025 3.305763 BFGS: 524 16:03:18 -386.875756 2.779410 BFGS: 525 16:03:18 -386.889597 2.692582 BFGS: 526 16:03:18 -386.890603 2.664607 BFGS: 527 16:03:18 -386.891113 2.752279 BFGS: 528 16:03:19 -386.891333 2.784614 BFGS: 529 16:03:19 -386.891446 2.803173 BFGS: 530 16:03:19 -386.891516 2.820471 BFGS: 531 16:03:19 -386.891567 2.824275 BFGS: 532 16:03:19 -386.891588 2.824169 BFGS: 533 16:03:19 -386.891598 2.821055 BFGS: 534 16:03:19 -386.891602 2.819790 BFGS: 535 16:03:20 -386.891605 2.817207 BFGS: 536 16:03:20 -386.891607 2.816494 BFGS: 537 16:03:20 -386.891618 2.813574 BFGS: 538 16:03:20 -386.891644 2.809697 BFGS: 539 16:03:20 -386.891715 2.802784 BFGS: 540 16:03:20 -386.891898 2.791780 BFGS: 541 16:03:21 -386.892381 2.773222 BFGS: 542 16:03:21 -386.893637 2.742165 BFGS: 543 16:03:21 -386.896907 2.688653 BFGS: 544 16:03:21 -386.905351 2.594460 BFGS: 545 16:03:21 -386.926856 2.554393 BFGS: 546 16:03:21 -386.979659 2.478832 BFGS: 547 16:03:21 -387.081132 2.334783 BFGS: 548 16:03:22 -387.236860 2.107559 BFGS: 549 16:03:22 -387.487125 1.744097 BFGS: 550 16:03:22 -387.845673 1.023162 BFGS: 551 16:03:22 -387.946686 0.717234 BFGS: 552 16:03:22 -387.964268 0.334908 BFGS: 553 16:03:22 -387.973713 0.169464 BFGS: 554 16:03:23 -387.974460 0.062893 BFGS: 555 16:03:23 -387.974589 0.007799 BFGS: 556 16:03:23 -387.974594 0.003285 BFGS: 557 16:03:23 -387.974594 0.000443 BFGS: 558 16:03:23 -387.974594 0.000035 BFGS: 559 16:03:23 -387.974594 0.000009 BFGS: 560 16:03:23 -387.974594 0.000001 BFGS: 561 16:03:24 -387.974594 0.000000 BFGS: 562 16:03:24 -387.974594 0.000000 BFGS: 563 16:03:24 -387.974594 0.000000 BFGS: 564 16:03:24 -387.974594 0.000000 Minimization converged after 564 steps. Maximum force component: 2.7264755243714123e-09 eV/Angstrom Maximum stress component: 5.624513257099443e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F'] basis = [[4.80758676e-16 7.50000000e-01 2.50000000e-01] [5.00000000e-01 2.50000000e-01 2.50000000e-01] [1.62974777e-15 2.50000000e-01 7.50000000e-01] [5.00000000e-01 7.50000000e-01 7.50000000e-01] [7.14789745e-01 2.50000000e-01 8.47416635e-01] [2.85210255e-01 2.50000000e-01 6.52583365e-01] [2.14789745e-01 7.50000000e-01 8.47416635e-01] [7.85210255e-01 7.50000000e-01 6.52583365e-01] [2.85210255e-01 7.50000000e-01 1.52583365e-01] [7.14789745e-01 7.50000000e-01 3.47416635e-01] [7.85210255e-01 2.50000000e-01 1.52583365e-01] [2.14789745e-01 2.50000000e-01 3.47416635e-01] [3.58367404e-01 7.50000000e-01 4.55291810e-01] [6.41632596e-01 7.50000000e-01 4.47081896e-02] [8.58367404e-01 2.50000000e-01 4.55291810e-01] [1.41632596e-01 2.50000000e-01 4.47081896e-02] [6.41632596e-01 2.50000000e-01 5.44708190e-01] [3.58367404e-01 2.50000000e-01 9.55291810e-01] [1.41632596e-01 7.50000000e-01 5.44708190e-01] [8.58367404e-01 7.50000000e-01 9.55291810e-01]] cellpar = Cell([[4.596039645484695, 3.277897813719147e-17, 0.6402765942621546], [1.4480154506528775e-17, 1.5309400421679256, -8.276724535805825e-17], [-0.5465119692954366, -1.6559706088241885e-16, 3.6125402702608738]]) forces = [[-6.48126165e-27 -6.88309509e-10 3.72161329e-26] [-6.51026674e-27 -6.88309509e-10 3.72120922e-26] [ 6.51026674e-27 6.88309509e-10 -3.72120922e-26] [ 6.51026674e-27 6.88309509e-10 -3.72120922e-26] [-2.72647552e-09 -8.01388943e-10 1.76866724e-10] [ 2.72647552e-09 -8.01388943e-10 -1.76866724e-10] [-2.72647552e-09 -8.01388943e-10 1.76866724e-10] [ 2.72647552e-09 -8.01388943e-10 -1.76866724e-10] [ 2.72647552e-09 8.01388943e-10 -1.76866724e-10] [-2.72647552e-09 8.01388943e-10 1.76866724e-10] [ 2.72647552e-09 8.01388943e-10 -1.76866724e-10] [-2.72647552e-09 8.01388943e-10 1.76866724e-10] [-1.47889161e-09 -5.77886096e-10 1.36877050e-09] [ 1.47889161e-09 -5.77886096e-10 -1.36877050e-09] [-1.47889161e-09 -5.77886096e-10 1.36877050e-09] [ 1.47889161e-09 -5.77886096e-10 -1.36877050e-09] [ 1.47889161e-09 5.77886096e-10 -1.36877050e-09] [-1.47889161e-09 5.77886096e-10 1.36877050e-09] [ 1.47889161e-09 5.77886096e-10 -1.36877050e-09] [-1.47889161e-09 5.77886096e-10 1.36877050e-09]] stress = [ 2.49534735e-10 2.06767653e-10 2.73027600e-10 -1.61353256e-25 5.62451326e-10 -1.75712129e-25] energy per atom = -19.39872971974868 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'F', 'F'] representative atom coordinates = [[0. 0.32407854 0.25 ] [0.60275566 0.35049859 0.71251742] [0.39647486 0.00221315 0.60962212]] spacegroup = 15 cell = [[8.7067, 0, 0], [0, 4.4564, 0], [-4.4079210886585, 0, 7.5622080959307]] ========================================= Step Time Energy fmax BFGS: 0 16:03:26 -53.388478 2.070553 BFGS: 1 16:03:26 -53.509715 2.056951 BFGS: 2 16:03:26 -53.675417 0.822838 BFGS: 3 16:03:26 -53.632532 2.068646 BFGS: 4 16:03:26 -53.687365 0.184231 BFGS: 5 16:03:26 -53.688904 0.180232 BFGS: 6 16:03:26 -53.715650 0.242101 BFGS: 7 16:03:26 -53.741970 0.392912 BFGS: 8 16:03:26 -53.768539 0.515795 BFGS: 9 16:03:26 -53.795380 0.627112 BFGS: 10 16:03:26 -53.822353 0.735807 BFGS: 11 16:03:26 -53.849323 0.845908 BFGS: 12 16:03:26 -53.876279 0.957714 BFGS: 13 16:03:26 -53.903208 1.071313 BFGS: 14 16:03:26 -53.930096 1.186777 BFGS: 15 16:03:26 -53.956932 1.304157 BFGS: 16 16:03:26 -53.983706 1.423492 BFGS: 17 16:03:26 -54.010410 1.544800 BFGS: 18 16:03:26 -54.037040 1.668079 BFGS: 19 16:03:26 -54.063594 1.793304 BFGS: 20 16:03:26 -54.090075 1.920428 BFGS: 21 16:03:26 -54.116492 2.049381 BFGS: 22 16:03:26 -54.142857 2.180071 BFGS: 23 16:03:26 -54.169186 2.312389 BFGS: 24 16:03:26 -54.195499 2.446219 BFGS: 25 16:03:26 -54.221815 2.581443 BFGS: 26 16:03:26 -54.248149 2.717964 BFGS: 27 16:03:26 -54.274577 2.854806 BFGS: 28 16:03:26 -54.301625 2.993395 BFGS: 29 16:03:26 -54.328898 3.133697 BFGS: 30 16:03:26 -54.356330 3.274529 BFGS: 31 16:03:26 -54.384049 3.416062 BFGS: 32 16:03:26 -54.412259 3.557913 BFGS: 33 16:03:26 -54.441034 3.699610 BFGS: 34 16:03:26 -54.470637 3.840246 BFGS: 35 16:03:26 -54.501444 3.978491 BFGS: 36 16:03:26 -54.534334 4.111376 BFGS: 37 16:03:27 -54.570385 4.237809 BFGS: 38 16:03:27 -54.610597 4.352872 BFGS: 39 16:03:27 -54.656678 4.449723 BFGS: 40 16:03:27 -54.710848 4.521517 BFGS: 41 16:03:27 -54.776894 4.556126 BFGS: 42 16:03:27 -54.858969 4.537476 BFGS: 43 16:03:27 -54.961688 4.448332 BFGS: 44 16:03:27 -55.089331 4.269191 BFGS: 45 16:03:27 -55.244642 3.989675 BFGS: 46 16:03:27 -55.424211 3.608777 BFGS: 47 16:03:27 -55.620800 3.142295 BFGS: 48 16:03:27 -55.823810 2.620978 BFGS: 49 16:03:27 -56.021509 2.090463 BFGS: 50 16:03:27 -56.209414 1.572826 BFGS: 51 16:03:27 -56.385699 1.084081 BFGS: 52 16:03:27 -56.550000 0.645502 BFGS: 53 16:03:27 -56.701833 0.660968 BFGS: 54 16:03:27 -56.843109 0.793711 BFGS: 55 16:03:27 -56.976069 1.036917 BFGS: 56 16:03:27 -57.102908 1.265890 BFGS: 57 16:03:27 -57.225583 1.481474 BFGS: 58 16:03:27 -57.345721 1.685173 BFGS: 59 16:03:27 -57.464611 1.878742 BFGS: 60 16:03:27 -57.583224 2.063978 BFGS: 61 16:03:27 -57.702244 2.242610 BFGS: 62 16:03:27 -57.821825 2.418763 BFGS: 63 16:03:27 -57.942060 2.596020 BFGS: 64 16:03:27 -58.063666 2.767888 BFGS: 65 16:03:27 -58.187989 2.941204 BFGS: 66 16:03:27 -58.316124 3.111905 BFGS: 67 16:03:27 -58.449048 3.274894 BFGS: 68 16:03:27 -58.587354 3.436006 BFGS: 69 16:03:27 -58.732287 3.593198 BFGS: 70 16:03:27 -58.885064 3.747728 BFGS: 71 16:03:27 -59.045949 3.898729 BFGS: 72 16:03:28 -59.215023 4.045422 BFGS: 73 16:03:28 -59.393393 4.188099 BFGS: 74 16:03:28 -59.583547 4.327197 BFGS: 75 16:03:28 -59.785519 4.463152 BFGS: 76 16:03:28 -60.000321 4.596419 BFGS: 77 16:03:28 -60.229249 4.727529 BFGS: 78 16:03:28 -60.473820 4.857545 BFGS: 79 16:03:28 -60.735707 4.986044 BFGS: 80 16:03:28 -61.016447 5.115477 BFGS: 81 16:03:28 -61.317863 5.243859 BFGS: 82 16:03:28 -61.642330 5.383583 BFGS: 83 16:03:28 -61.991189 5.514609 BFGS: 84 16:03:28 -62.367484 5.647658 BFGS: 85 16:03:28 -62.774113 5.783736 BFGS: 86 16:03:28 -63.214601 5.923620 BFGS: 87 16:03:28 -63.693249 6.068965 BFGS: 88 16:03:28 -64.215084 6.222907 BFGS: 89 16:03:28 -64.786098 6.383310 BFGS: 90 16:03:28 -65.411255 6.547147 BFGS: 91 16:03:28 -66.098605 6.719115 BFGS: 92 16:03:28 -66.855388 6.901731 BFGS: 93 16:03:28 -67.687975 7.091674 BFGS: 94 16:03:28 -68.600735 7.290653 BFGS: 95 16:03:29 -69.590144 7.497590 BFGS: 96 16:03:29 -70.636770 7.709981 BFGS: 97 16:03:29 -71.695467 7.923746 BFGS: 98 16:03:29 -72.656399 8.134164 BFGS: 99 16:03:29 -73.568537 8.347543 BFGS: 100 16:03:29 -74.430120 8.558374 BFGS: 101 16:03:29 -75.249333 8.768411 BFGS: 102 16:03:29 -76.038838 8.975706 BFGS: 103 16:03:29 -76.809656 9.176814 BFGS: 104 16:03:29 -77.568610 9.366672 BFGS: 105 16:03:29 -78.318387 9.538934 BFGS: 106 16:03:29 -79.058552 9.685987 BFGS: 107 16:03:29 -79.784779 9.794986 BFGS: 108 16:03:29 -80.491272 9.857913 BFGS: 109 16:03:29 -81.171751 9.876064 BFGS: 110 16:03:29 -81.821854 9.837618 BFGS: 111 16:03:29 -82.439997 9.741589 BFGS: 112 16:03:29 -83.031242 9.606922 BFGS: 113 16:03:29 -83.604115 9.455496 BFGS: 114 16:03:29 -84.167496 9.291909 BFGS: 115 16:03:29 -84.728938 9.119998 BFGS: 116 16:03:29 -85.292551 9.008863 BFGS: 117 16:03:29 -85.859596 9.086513 BFGS: 118 16:03:29 -86.429439 9.137850 BFGS: 119 16:03:29 -87.000929 9.166372 BFGS: 120 16:03:30 -87.571967 9.178790 BFGS: 121 16:03:30 -88.140337 9.169486 BFGS: 122 16:03:30 -88.703040 9.133917 BFGS: 123 16:03:30 -89.257391 9.064707 BFGS: 124 16:03:30 -89.801285 8.955507 BFGS: 125 16:03:30 -90.334753 8.799414 BFGS: 126 16:03:30 -90.858863 8.606144 BFGS: 127 16:03:30 -91.375663 8.373350 BFGS: 128 16:03:30 -91.887478 8.117990 BFGS: 129 16:03:30 -92.395082 7.853525 BFGS: 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-104.626353 8.203147 BFGS: 156 16:03:31 -105.083077 8.578000 BFGS: 157 16:03:31 -105.529557 8.949575 BFGS: 158 16:03:31 -105.961777 9.304601 BFGS: 159 16:03:31 -106.373327 9.635678 BFGS: 160 16:03:31 -106.763997 9.917629 BFGS: 161 16:03:32 -107.137711 10.137624 BFGS: 162 16:03:32 -107.499691 10.296370 BFGS: 163 16:03:32 -107.852891 10.409310 BFGS: 164 16:03:32 -108.196053 10.493166 BFGS: 165 16:03:32 -108.532634 10.555708 BFGS: 166 16:03:32 -108.862966 10.608525 BFGS: 167 16:03:32 -109.185811 10.656053 BFGS: 168 16:03:32 -109.506019 10.700404 BFGS: 169 16:03:32 -109.831233 10.727641 BFGS: 170 16:03:32 -110.160473 10.748444 BFGS: 171 16:03:32 -110.502359 10.754078 BFGS: 172 16:03:32 -110.866383 10.740745 BFGS: 173 16:03:32 -111.266345 10.702316 BFGS: 174 16:03:32 -111.713709 10.642663 BFGS: 175 16:03:32 -112.223071 10.560887 BFGS: 176 16:03:32 -112.811350 10.457366 BFGS: 177 16:03:33 -113.502664 10.327421 BFGS: 178 16:03:33 -114.315108 10.179070 BFGS: 179 16:03:33 -115.203658 10.019805 BFGS: 180 16:03:33 -116.067784 9.876041 BFGS: 181 16:03:33 -116.909056 9.741065 BFGS: 182 16:03:33 -117.730565 9.617463 BFGS: 183 16:03:33 -118.538375 9.501820 BFGS: 184 16:03:33 -119.336778 9.390467 BFGS: 185 16:03:33 -120.131801 9.284879 BFGS: 186 16:03:33 -120.929865 9.182633 BFGS: 187 16:03:33 -121.737054 9.082870 BFGS: 188 16:03:33 -122.554363 8.987303 BFGS: 189 16:03:33 -123.379901 8.896771 BFGS: 190 16:03:33 -124.214391 8.807598 BFGS: 191 16:03:34 -125.063405 8.725323 BFGS: 192 16:03:34 -125.926466 8.648198 BFGS: 193 16:03:34 -126.807501 8.575264 BFGS: 194 16:03:34 -127.707141 8.506973 BFGS: 195 16:03:34 -128.627574 8.444556 BFGS: 196 16:03:34 -129.572416 8.383705 BFGS: 197 16:03:34 -130.542715 8.326720 BFGS: 198 16:03:34 -131.539234 8.271645 BFGS: 199 16:03:34 -132.563429 8.223810 BFGS: 200 16:03:34 -133.617370 8.179107 BFGS: 201 16:03:34 -134.707252 8.137093 BFGS: 202 16:03:34 -135.833466 8.349851 BFGS: 203 16:03:34 -136.992519 8.656777 BFGS: 204 16:03:35 -138.184486 8.963770 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-176.826551 15.546254 BFGS: 230 16:03:37 -177.910549 15.440106 BFGS: 231 16:03:37 -179.409313 15.234630 BFGS: 232 16:03:37 -180.713284 14.893428 BFGS: 233 16:03:37 -181.925712 14.461508 BFGS: 234 16:03:37 -183.114507 13.941819 BFGS: 235 16:03:37 -184.280957 13.343193 BFGS: 236 16:03:38 -185.435207 12.682575 BFGS: 237 16:03:38 -186.576730 11.955574 BFGS: 238 16:03:38 -187.710747 11.533939 BFGS: 239 16:03:38 -188.838535 11.593684 BFGS: 240 16:03:38 -189.962609 11.674864 BFGS: 241 16:03:38 -191.084084 11.780616 BFGS: 242 16:03:38 -192.210057 11.914757 BFGS: 243 16:03:38 -193.340148 12.077161 BFGS: 244 16:03:38 -194.488328 12.275488 BFGS: 245 16:03:38 -195.659916 12.505636 BFGS: 246 16:03:39 -196.856360 12.774829 BFGS: 247 16:03:39 -198.091755 13.080887 BFGS: 248 16:03:39 -199.378287 13.419058 BFGS: 249 16:03:39 -200.629462 13.767676 BFGS: 250 16:03:39 -201.809954 14.110494 BFGS: 251 16:03:39 -202.845511 14.401721 BFGS: 252 16:03:39 -203.606695 14.560157 BFGS: 253 16:03:39 -204.621756 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-290.335688 16.437842 BFGS: 303 16:03:46 -292.086488 16.134724 BFGS: 304 16:03:46 -293.845023 16.197106 BFGS: 305 16:03:46 -295.609549 16.225142 BFGS: 306 16:03:46 -297.382058 16.224854 BFGS: 307 16:03:46 -299.163819 16.195908 BFGS: 308 16:03:47 -300.956493 16.144118 BFGS: 309 16:03:47 -302.762692 16.067905 BFGS: 310 16:03:47 -304.586022 15.973435 BFGS: 311 16:03:47 -306.421831 16.183367 BFGS: 312 16:03:47 -308.265555 16.858311 BFGS: 313 16:03:47 -310.111639 17.514800 BFGS: 314 16:03:47 -311.955111 18.151515 BFGS: 315 16:03:48 -313.789127 18.759206 BFGS: 316 16:03:48 -315.615207 19.329420 BFGS: 317 16:03:48 -317.427803 19.853630 BFGS: 318 16:03:48 -319.214606 20.315316 BFGS: 319 16:03:48 -320.967872 20.701533 BFGS: 320 16:03:48 -322.669124 21.001820 BFGS: 321 16:03:49 -324.292678 21.206583 BFGS: 322 16:03:49 -325.841414 21.312175 BFGS: 323 16:03:49 -327.328437 21.322594 BFGS: 324 16:03:49 -328.779482 21.216674 BFGS: 325 16:03:49 -330.257745 22.689985 BFGS: 326 16:03:49 -331.609576 25.689211 BFGS: 327 16:03:50 -332.765154 28.235677 BFGS: 328 16:03:50 -333.802386 30.153160 BFGS: 329 16:03:50 -334.778522 31.866873 BFGS: 330 16:03:50 -335.696267 33.244800 BFGS: 331 16:03:50 -336.575965 34.423595 BFGS: 332 16:03:50 -337.425753 35.433812 BFGS: 333 16:03:51 -338.250305 36.325983 BFGS: 334 16:03:51 -339.057069 37.113030 BFGS: 335 16:03:51 -339.850279 37.834966 BFGS: 336 16:03:51 -340.635460 38.500776 BFGS: 337 16:03:51 -341.416739 39.128654 BFGS: 338 16:03:51 -342.202698 39.741926 BFGS: 339 16:03:52 -343.008298 40.395896 BFGS: 340 16:03:52 -343.866879 41.171475 BFGS: 341 16:03:52 -344.731731 41.722193 BFGS: 342 16:03:52 -345.646185 42.148496 BFGS: 343 16:03:52 -346.652058 42.550704 BFGS: 344 16:03:52 -347.722047 42.747325 BFGS: 345 16:03:53 -348.831309 42.697466 BFGS: 346 16:03:53 -349.980262 42.389482 BFGS: 347 16:03:53 -351.164486 41.771659 BFGS: 348 16:03:53 -352.389872 40.866995 BFGS: 349 16:03:53 -353.661612 39.605150 BFGS: 350 16:03:53 -354.980202 37.994119 BFGS: 351 16:03:54 -356.353446 35.992407 BFGS: 352 16:03:54 -357.798258 33.562657 BFGS: 353 16:03:54 -359.308243 30.689061 BFGS: 354 16:03:54 -360.897360 27.310170 BFGS: 355 16:03:54 -362.558081 23.468046 BFGS: 356 16:03:54 -364.277071 20.101583 BFGS: 357 16:03:55 -365.776678 16.644158 BFGS: 358 16:03:55 -366.903692 14.549948 BFGS: 359 16:03:55 -367.835689 14.609631 BFGS: 360 16:03:55 -368.660270 14.629439 BFGS: 361 16:03:55 -369.433550 14.618594 BFGS: 362 16:03:55 -370.181777 14.586694 BFGS: 363 16:03:56 -370.919902 14.530580 BFGS: 364 16:03:56 -371.654453 14.526222 BFGS: 365 16:03:56 -372.390722 14.705067 BFGS: 366 16:03:56 -373.127606 14.849046 BFGS: 367 16:03:56 -373.865603 14.958186 BFGS: 368 16:03:56 -374.603907 15.030262 BFGS: 369 16:03:56 -375.339750 15.060974 BFGS: 370 16:03:57 -376.073086 15.046762 BFGS: 371 16:03:57 -376.801750 14.984535 BFGS: 372 16:03:57 -377.523728 14.877194 BFGS: 373 16:03:57 -378.236356 14.719165 BFGS: 374 16:03:57 -378.939966 14.505523 BFGS: 375 16:03:57 -379.631802 14.233149 BFGS: 376 16:03:58 -380.308288 13.901766 BFGS: 377 16:03:58 -380.969645 13.501090 BFGS: 378 16:03:58 -381.610384 13.032671 BFGS: 379 16:03:58 -382.231347 12.478602 BFGS: 380 16:03:58 -382.834180 11.826394 BFGS: 381 16:03:58 -383.416229 11.053376 BFGS: 382 16:03:59 -383.988827 10.104077 BFGS: 383 16:03:59 -384.567891 8.884905 BFGS: 384 16:03:59 -385.028995 8.112782 BFGS: 385 16:03:59 -385.480205 7.711761 BFGS: 386 16:03:59 -385.836614 7.521284 BFGS: 387 16:03:59 -386.163964 7.407377 BFGS: 388 16:04:00 -386.470316 7.321141 BFGS: 389 16:04:00 -386.757485 7.234956 BFGS: 390 16:04:00 -387.026585 7.133636 BFGS: 391 16:04:00 -387.273074 7.009210 BFGS: 392 16:04:00 -387.495268 6.847780 BFGS: 393 16:04:01 -387.690586 6.637943 BFGS: 394 16:04:01 -387.856421 6.372752 BFGS: 395 16:04:01 -387.992324 6.036554 BFGS: 396 16:04:01 -388.100239 5.609813 BFGS: 397 16:04:01 -388.188585 5.051791 BFGS: 398 16:04:01 -388.270006 4.353146 BFGS: 399 16:04:01 -388.365334 3.680134 BFGS: 400 16:04:02 -388.531453 2.760514 BFGS: 401 16:04:02 -388.687602 1.811941 BFGS: 402 16:04:02 -388.767366 1.609960 BFGS: 403 16:04:02 -388.806141 1.398111 BFGS: 404 16:04:02 -388.839695 1.406399 BFGS: 405 16:04:02 -388.872132 1.401616 BFGS: 406 16:04:03 -388.908474 1.416579 BFGS: 407 16:04:03 -388.938141 1.247237 BFGS: 408 16:04:03 -388.981221 1.257619 BFGS: 409 16:04:03 -388.989595 1.286114 BFGS: 410 16:04:03 -389.001176 1.284356 BFGS: 411 16:04:03 -389.009168 1.240801 BFGS: 412 16:04:04 -389.037577 1.221000 BFGS: 413 16:04:04 -389.073546 1.301851 BFGS: 414 16:04:04 -389.110011 0.897173 BFGS: 415 16:04:04 -389.123288 0.450756 BFGS: 416 16:04:04 -389.125521 0.322804 BFGS: 417 16:04:04 -389.125953 0.270635 BFGS: 418 16:04:05 -389.126164 0.217572 BFGS: 419 16:04:05 -389.126250 0.206843 BFGS: 420 16:04:05 -389.126263 0.205273 BFGS: 421 16:04:05 -389.126266 0.204336 BFGS: 422 16:04:05 -389.126272 0.203086 BFGS: 423 16:04:05 -389.126287 0.201482 BFGS: 424 16:04:06 -389.126328 0.198976 BFGS: 425 16:04:06 -389.126431 0.195681 BFGS: 426 16:04:06 -389.126708 0.191406 BFGS: 427 16:04:06 -389.127432 0.201236 BFGS: 428 16:04:06 -389.129428 0.310539 BFGS: 429 16:04:06 -389.135505 0.542558 BFGS: 430 16:04:07 -389.166686 1.438326 BFGS: 431 16:04:07 -389.187168 2.711317 BFGS: 432 16:04:07 -389.222313 1.223681 BFGS: 433 16:04:07 -389.278619 1.549037 BFGS: 434 16:04:07 -389.337844 2.356551 BFGS: 435 16:04:07 -389.395976 2.440094 BFGS: 436 16:04:08 -389.461148 1.349746 BFGS: 437 16:04:08 -389.546133 0.843404 BFGS: 438 16:04:08 -389.593746 0.626568 BFGS: 439 16:04:08 -389.612438 0.599110 BFGS: 440 16:04:08 -389.637798 0.592696 BFGS: 441 16:04:08 -389.652720 0.506302 BFGS: 442 16:04:09 -389.658351 0.506927 BFGS: 443 16:04:09 -389.664156 0.107140 BFGS: 444 16:04:09 -389.664620 0.054288 BFGS: 445 16:04:09 -389.664786 0.010937 BFGS: 446 16:04:09 -389.664789 0.002351 BFGS: 447 16:04:09 -389.664789 0.000502 BFGS: 448 16:04:10 -389.664789 0.000166 BFGS: 449 16:04:10 -389.664789 0.000043 BFGS: 450 16:04:10 -389.664789 0.000007 BFGS: 451 16:04:10 -389.664789 0.000002 BFGS: 452 16:04:10 -389.664789 0.000001 BFGS: 453 16:04:10 -389.664789 0.000000 BFGS: 454 16:04:11 -389.664789 0.000000 BFGS: 455 16:04:11 -389.664789 0.000000 BFGS: 456 16:04:11 -389.664789 0.000000 BFGS: 457 16:04:11 -389.664789 0.000000 Minimization converged after 457 steps. Maximum force component: 1.3832208481585376e-08 eV/Angstrom Maximum stress component: 1.756212326431139e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F'] basis = [[1. 0.3192393 0.25 ] [0.5 0.8192393 0.25 ] [1. 0.6807607 0.75 ] [0.5 0.1807607 0.75 ] [0.77284299 0.67658708 0.8951474 ] [0.22715701 0.67658708 0.6048526 ] [0.27284299 0.17658708 0.8951474 ] [0.72715701 0.17658708 0.6048526 ] [0.22715701 0.32341292 0.1048526 ] [0.77284299 0.32341292 0.3951474 ] [0.72715701 0.82341292 0.1048526 ] [0.27284299 0.82341292 0.3951474 ] [0.40422071 0.30988052 0.40308578] [0.59577929 0.30988052 0.09691422] [0.90422071 0.80988052 0.40308578] [0.09577929 0.80988052 0.09691422] [0.59577929 0.69011948 0.59691422] [0.40422071 0.69011948 0.90308578] [0.09577929 0.19011948 0.59691422] [0.90422071 0.19011948 0.90308578]] cellpar = Cell([[3.786793172901526, -1.1124900169004853e-17, -0.04969431478731219], [-1.450390808600998e-17, 1.9236368856471984, 2.3539348317420915e-18], [-2.2326995348191727, 1.3974636669778386e-17, 3.5694399843075293]]) forces = [[ 1.04292594e-25 -1.38322085e-08 -1.69263324e-26] [ 1.04292594e-25 -1.38322085e-08 -1.69263324e-26] [-1.04244798e-25 1.38322085e-08 1.69257052e-26] [-1.04274670e-25 1.38322085e-08 1.69260972e-26] [-5.66283915e-09 -9.97927852e-09 -2.23567048e-10] [ 5.66283915e-09 -9.97927852e-09 2.23567048e-10] [-5.66283915e-09 -9.97927852e-09 -2.23567048e-10] [ 5.66283915e-09 -9.97927852e-09 2.23567048e-10] [ 5.66283915e-09 9.97927852e-09 2.23567048e-10] [-5.66283915e-09 9.97927852e-09 -2.23567048e-10] [ 5.66283915e-09 9.97927852e-09 2.23567048e-10] [-5.66283915e-09 9.97927852e-09 -2.23567048e-10] [ 1.03755418e-09 -6.77455922e-10 2.25000194e-09] [-1.03755418e-09 -6.77455922e-10 -2.25000194e-09] [ 1.03755418e-09 -6.77455922e-10 2.25000194e-09] [-1.03755418e-09 -6.77455922e-10 -2.25000194e-09] [-1.03755418e-09 6.77455922e-10 -2.25000194e-09] [ 1.03755418e-09 6.77455922e-10 2.25000194e-09] [-1.03755418e-09 6.77455922e-10 -2.25000194e-09] [ 1.03755418e-09 6.77455922e-10 2.25000194e-09]] stress = [-8.11370189e-10 1.75621233e-09 6.65214126e-10 2.66362335e-28 3.22495252e-10 -9.64033664e-27] energy per atom = -19.483239443290582 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB4_mC20_15_e_2f, while relaxed is AB4_mC10_12_a_2i. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1