element(s): ['C', 'F'] AFLOW prototype label: AB2_aP18_2_3i_6i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.2561', '1.0245361', '1.0867793', '92.3375', '109.5216', '94.2659', '0.74461298', '0.71178934', '0.89117856', '0.54846341', '0.82564509', '0.76692795', '0.34535893', '0.74325473', '0.63506149', '0.69254461', '0.50082444', '0.87084965', '0.92948666', '0.75302856', '0.82933108', '0.81214357', '0.77497891', '0.098446409', '0.59062948', '0.03756215', '0.79484963', '0.28038973', '0.54042785', '0.59141671', '0.18507193', '0.86094119', '0.53193952'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'F', 'F', 'F', 'F', 'F', 'F'] representative atom coordinates = [[0.74461298 0.71178934 0.89117856] [0.54846341 0.82564509 0.76692795] [0.34535893 0.74325473 0.63506149] [0.69254461 0.50082444 0.87084965] [0.92948666 0.75302856 0.82933108] [0.81214357 0.77497891 0.09844641] [0.59062948 0.03756215 0.79484963] [0.28038973 0.54042785 0.59141671] [0.18507193 0.86094119 0.53193952]] spacegroup = 2 cell = [[6.2561, 0, 0], [-0.47677958043455, 6.3918427226959, 0], [-2.2719688180247, -0.44754315762618, 6.3925162347847]] ========================================= Step Time Energy fmax BFGS: 0 11:42:02 -53.039094 134.274478 BFGS: 1 11:42:02 -66.475930 22.237481 BFGS: 2 11:42:02 -67.671122 24.023102 BFGS: 3 11:42:02 -68.094573 16.038108 BFGS: 4 11:42:02 -68.733059 10.172115 BFGS: 5 11:42:02 -68.474356 5.569649 BFGS: 6 11:42:02 -69.244388 3.789201 BFGS: 7 11:42:02 -69.202947 3.153876 BFGS: 8 11:42:02 -69.385007 0.913991 BFGS: 9 11:42:02 -69.397239 2.718228 BFGS: 10 11:42:02 -69.536849 2.827164 BFGS: 11 11:42:02 -69.803479 5.082579 BFGS: 12 11:42:02 -70.089138 6.689774 BFGS: 13 11:42:03 -70.366972 8.061753 BFGS: 14 11:42:03 -71.175265 7.003778 BFGS: 15 11:42:03 -71.988160 5.959532 BFGS: 16 11:42:03 -73.037574 5.283437 BFGS: 17 11:42:03 -74.245077 4.715838 BFGS: 18 11:42:03 -75.641247 5.847358 BFGS: 19 11:42:03 -77.183867 6.667993 BFGS: 20 11:42:03 -78.797668 5.583847 BFGS: 21 11:42:03 -80.146359 4.726336 BFGS: 22 11:42:03 -81.083808 8.283460 BFGS: 23 11:42:03 -82.170117 11.559565 BFGS: 24 11:42:03 -83.209320 14.405778 BFGS: 25 11:42:03 -83.858921 15.159143 BFGS: 26 11:42:03 -84.483750 9.979447 BFGS: 27 11:42:03 -85.525157 10.669716 BFGS: 28 11:42:03 -86.640220 12.509986 BFGS: 29 11:42:03 -87.726726 14.862993 BFGS: 30 11:42:03 -88.623456 17.156527 BFGS: 31 11:42:03 -89.428680 18.753154 BFGS: 32 11:42:03 -90.113547 19.883513 BFGS: 33 11:42:03 -90.929972 20.366448 BFGS: 34 11:42:03 -92.132888 20.741337 BFGS: 35 11:42:03 -93.526973 19.642936 BFGS: 36 11:42:03 -94.664714 16.304837 BFGS: 37 11:42:03 -95.873711 11.653164 BFGS: 38 11:42:03 -96.907477 11.637589 BFGS: 39 11:42:03 -97.837433 9.332989 BFGS: 40 11:42:03 -98.666900 8.327888 BFGS: 41 11:42:03 -99.799644 11.265164 BFGS: 42 11:42:03 -100.892267 11.145757 BFGS: 43 11:42:03 -101.714790 10.163121 BFGS: 44 11:42:03 -102.419485 9.460599 BFGS: 45 11:42:03 -103.109350 9.115634 BFGS: 46 11:42:03 -103.732799 8.378501 BFGS: 47 11:42:03 -104.317100 7.771271 BFGS: 48 11:42:03 -104.893197 7.589752 BFGS: 49 11:42:03 -105.424763 7.689778 BFGS: 50 11:42:03 -106.003189 8.718239 BFGS: 51 11:42:03 -106.565972 10.230602 BFGS: 52 11:42:03 -107.100537 12.033829 BFGS: 53 11:42:03 -107.523767 16.167409 BFGS: 54 11:42:03 -107.866460 19.043621 BFGS: 55 11:42:03 -108.407487 18.283396 BFGS: 56 11:42:03 -109.076579 16.563934 BFGS: 57 11:42:03 -109.893707 9.392241 BFGS: 58 11:42:03 -110.421085 6.186208 BFGS: 59 11:42:03 -110.956531 5.294341 BFGS: 60 11:42:03 -111.400450 5.288844 BFGS: 61 11:42:03 -111.827960 5.570211 BFGS: 62 11:42:03 -112.182133 7.020693 BFGS: 63 11:42:03 -112.493461 8.125636 BFGS: 64 11:42:04 -112.772589 9.251152 BFGS: 65 11:42:04 -113.044584 10.207170 BFGS: 66 11:42:04 -113.294229 11.020448 BFGS: 67 11:42:04 -113.499879 11.237772 BFGS: 68 11:42:04 -113.792320 10.250833 BFGS: 69 11:42:04 -114.146796 9.255727 BFGS: 70 11:42:04 -114.543844 8.469777 BFGS: 71 11:42:04 -114.852095 7.571191 BFGS: 72 11:42:04 -115.165526 6.602270 BFGS: 73 11:42:04 -115.421380 5.777280 BFGS: 74 11:42:04 -115.672898 4.877533 BFGS: 75 11:42:04 -115.894242 4.132514 BFGS: 76 11:42:04 -116.110075 3.635553 BFGS: 77 11:42:04 -116.313256 3.842444 BFGS: 78 11:42:04 -116.512697 4.009105 BFGS: 79 11:42:04 -116.707938 4.191321 BFGS: 80 11:42:04 -116.902364 4.367400 BFGS: 81 11:42:04 -117.096482 4.553244 BFGS: 82 11:42:04 -117.291603 4.745677 BFGS: 83 11:42:04 -117.486618 4.967531 BFGS: 84 11:42:04 -117.682714 5.196949 BFGS: 85 11:42:04 -117.880262 5.506668 BFGS: 86 11:42:04 -118.079876 5.812677 BFGS: 87 11:42:04 -118.281552 6.211233 BFGS: 88 11:42:04 -118.487021 6.689775 BFGS: 89 11:42:04 -118.696536 7.173170 BFGS: 90 11:42:04 -118.911453 7.654498 BFGS: 91 11:42:04 -119.133816 8.126312 BFGS: 92 11:42:04 -119.366414 8.586839 BFGS: 93 11:42:04 -119.612960 9.024532 BFGS: 94 11:42:04 -119.878467 9.437876 BFGS: 95 11:42:04 -120.170255 9.820478 BFGS: 96 11:42:04 -120.498844 10.160545 BFGS: 97 11:42:04 -120.879410 10.446586 BFGS: 98 11:42:04 -121.332600 10.668634 BFGS: 99 11:42:04 -121.881759 10.799603 BFGS: 100 11:42:04 -122.541574 10.805196 BFGS: 101 11:42:04 -123.294024 10.669892 BFGS: 102 11:42:04 -124.149509 9.970598 BFGS: 103 11:42:04 -124.834240 9.650998 BFGS: 104 11:42:04 -125.779513 7.744334 BFGS: 105 11:42:05 -126.720799 6.421619 BFGS: 106 11:42:05 -127.632371 6.218480 BFGS: 107 11:42:05 -128.555946 6.376675 BFGS: 108 11:42:05 -129.489826 6.700989 BFGS: 109 11:42:05 -130.435733 8.367007 BFGS: 110 11:42:05 -131.396383 10.195084 BFGS: 111 11:42:05 -132.378367 12.093143 BFGS: 112 11:42:05 -133.293359 13.752441 BFGS: 113 11:42:05 -134.137909 15.037517 BFGS: 114 11:42:05 -134.943217 15.950460 BFGS: 115 11:42:05 -135.717388 16.449644 BFGS: 116 11:42:05 -136.460758 16.467062 BFGS: 117 11:42:05 -137.165251 16.053728 BFGS: 118 11:42:05 -137.820970 16.010733 BFGS: 119 11:42:05 -138.416029 16.052650 BFGS: 120 11:42:05 -138.944960 15.971342 BFGS: 121 11:42:05 -139.421442 15.777795 BFGS: 122 11:42:05 -139.867957 15.495107 BFGS: 123 11:42:05 -140.303416 15.167448 BFGS: 124 11:42:05 -140.737569 14.807839 BFGS: 125 11:42:05 -141.176024 14.446226 BFGS: 126 11:42:05 -141.620169 14.083965 BFGS: 127 11:42:05 -142.069946 13.726786 BFGS: 128 11:42:05 -142.524133 13.368299 BFGS: 129 11:42:05 -142.978583 13.000828 BFGS: 130 11:42:05 -143.433220 12.623129 BFGS: 131 11:42:05 -143.887990 12.888875 BFGS: 132 11:42:05 -144.342409 13.210699 BFGS: 133 11:42:05 -144.796803 13.548684 BFGS: 134 11:42:05 -145.251110 13.900526 BFGS: 135 11:42:05 -145.705538 14.269211 BFGS: 136 11:42:05 -146.160810 14.657810 BFGS: 137 11:42:05 -146.615173 15.073326 BFGS: 138 11:42:05 -147.068725 15.505485 BFGS: 139 11:42:05 -147.520511 15.964891 BFGS: 140 11:42:05 -147.970844 16.432565 BFGS: 141 11:42:06 -148.417924 16.933409 BFGS: 142 11:42:06 -148.862995 17.419398 BFGS: 143 11:42:06 -149.303213 17.961081 BFGS: 144 11:42:06 -149.741024 18.755356 BFGS: 145 11:42:06 -150.171736 19.696922 BFGS: 146 11:42:06 -150.603836 20.827319 BFGS: 147 11:42:06 -151.025876 21.687446 BFGS: 148 11:42:06 -151.449831 22.746790 BFGS: 149 11:42:06 -151.867095 23.615620 BFGS: 150 11:42:06 -152.283914 24.545510 BFGS: 151 11:42:06 -152.697709 25.388011 BFGS: 152 11:42:06 -153.110739 26.235018 BFGS: 153 11:42:06 -153.522680 27.035886 BFGS: 154 11:42:06 -153.934472 27.829214 BFGS: 155 11:42:06 -154.346637 28.600466 BFGS: 156 11:42:06 -154.758082 29.372685 BFGS: 157 11:42:06 -155.170242 30.164082 BFGS: 158 11:42:06 -155.581507 30.936874 BFGS: 159 11:42:06 -155.992925 31.723046 BFGS: 160 11:42:06 -156.403239 32.477822 BFGS: 161 11:42:06 -156.811621 33.240861 BFGS: 162 11:42:06 -157.217248 33.963554 BFGS: 163 11:42:06 -157.620445 34.683643 BFGS: 164 11:42:06 -158.021848 35.340432 BFGS: 165 11:42:06 -158.425385 35.998713 BFGS: 166 11:42:06 -158.831682 36.571190 BFGS: 167 11:42:06 -159.242207 37.185634 BFGS: 168 11:42:06 -159.656781 37.718747 BFGS: 169 11:42:07 -160.075665 38.291006 BFGS: 170 11:42:07 -160.497441 38.801567 BFGS: 171 11:42:07 -160.921703 39.327898 BFGS: 172 11:42:07 -161.345390 39.776071 BFGS: 173 11:42:07 -161.770460 40.208413 BFGS: 174 11:42:07 -162.192282 40.438463 BFGS: 175 11:42:07 -162.610328 40.648941 BFGS: 176 11:42:07 -163.018707 40.484766 BFGS: 177 11:42:07 -163.422655 40.420554 BFGS: 178 11:42:07 -163.819360 39.835898 BFGS: 179 11:42:07 -164.221002 39.602185 BFGS: 180 11:42:07 -164.622065 38.899798 BFGS: 181 11:42:07 -165.032767 38.464470 BFGS: 182 11:42:07 -165.447323 37.883095 BFGS: 183 11:42:07 -165.869284 37.351579 BFGS: 184 11:42:07 -166.293303 36.850594 BFGS: 185 11:42:07 -166.721919 36.307487 BFGS: 186 11:42:07 -167.150761 35.817473 BFGS: 187 11:42:07 -167.581175 35.293902 BFGS: 188 11:42:07 -168.011726 34.789687 BFGS: 189 11:42:07 -168.443962 34.255999 BFGS: 190 11:42:07 -168.876443 33.726843 BFGS: 191 11:42:08 -169.309859 33.175072 BFGS: 192 11:42:08 -169.742974 32.624882 BFGS: 193 11:42:08 -170.176412 32.063659 BFGS: 194 11:42:08 -170.608891 31.501552 BFGS: 195 11:42:08 -171.041743 30.926076 BFGS: 196 11:42:08 -171.474717 30.345464 BFGS: 197 11:42:08 -171.908092 29.750531 BFGS: 198 11:42:08 -172.341313 29.153913 BFGS: 199 11:42:08 -172.774517 28.556959 BFGS: 200 11:42:08 -173.208719 27.947674 BFGS: 201 11:42:08 -173.643632 27.564642 BFGS: 202 11:42:08 -174.078031 27.298092 BFGS: 203 11:42:08 -174.514675 27.051157 BFGS: 204 11:42:08 -174.952715 26.827351 BFGS: 205 11:42:08 -175.391040 26.638952 BFGS: 206 11:42:08 -175.831073 26.581563 BFGS: 207 11:42:08 -176.273809 27.177805 BFGS: 208 11:42:08 -176.718907 27.771077 BFGS: 209 11:42:08 -177.168249 28.362852 BFGS: 210 11:42:09 -177.620703 28.960675 BFGS: 211 11:42:09 -178.076546 29.548969 BFGS: 212 11:42:09 -178.534496 30.141623 BFGS: 213 11:42:09 -178.998713 30.708514 BFGS: 214 11:42:09 -179.465345 31.498531 BFGS: 215 11:42:09 -179.939104 32.399594 BFGS: 216 11:42:09 -180.416807 33.497139 BFGS: 217 11:42:09 -180.900577 34.465827 BFGS: 218 11:42:09 -181.388263 35.552690 BFGS: 219 11:42:09 -181.877848 36.594035 BFGS: 220 11:42:09 -182.369980 37.690782 BFGS: 221 11:42:09 -182.865075 38.762521 BFGS: 222 11:42:09 -183.360411 39.899129 BFGS: 223 11:42:09 -183.864104 40.925631 BFGS: 224 11:42:09 -184.362319 42.152469 BFGS: 225 11:42:10 -184.877641 43.071084 BFGS: 226 11:42:10 -185.383453 44.303282 BFGS: 227 11:42:10 -185.905017 45.280510 BFGS: 228 11:42:10 -186.430323 46.963240 BFGS: 229 11:42:10 -186.968078 48.936988 BFGS: 230 11:42:10 -187.515956 51.158449 BFGS: 231 11:42:10 -188.076422 53.159708 BFGS: 232 11:42:10 -188.649950 55.659639 BFGS: 233 11:42:11 -189.235288 57.828329 BFGS: 234 11:42:11 -189.832050 60.442166 BFGS: 235 11:42:11 -190.437434 62.921710 BFGS: 236 11:42:11 -191.051201 65.650371 BFGS: 237 11:42:11 -191.668952 68.419817 BFGS: 238 11:42:11 -192.293024 71.286986 BFGS: 239 11:42:11 -192.919671 74.331885 BFGS: 240 11:42:11 -193.556966 77.297001 BFGS: 241 11:42:11 -194.198838 80.581613 BFGS: 242 11:42:11 -194.864380 83.574941 BFGS: 243 11:42:11 -195.547914 86.888102 BFGS: 244 11:42:12 -196.275833 89.799752 BFGS: 245 11:42:12 -197.036533 92.790230 BFGS: 246 11:42:12 -197.877156 95.651796 BFGS: 247 11:42:12 -198.683009 97.898568 BFGS: 248 11:42:12 -199.614227 101.021592 BFGS: 249 11:42:12 -200.491739 102.465676 BFGS: 250 11:42:12 -201.591783 104.739063 BFGS: 251 11:42:12 -202.769307 105.287043 BFGS: 252 11:42:12 -203.955889 105.728825 BFGS: 253 11:42:12 -205.222120 105.544409 BFGS: 254 11:42:12 -206.496667 105.148404 BFGS: 255 11:42:13 -207.865191 104.971167 BFGS: 256 11:42:13 -209.317711 105.202603 BFGS: 257 11:42:13 -210.949925 105.831448 BFGS: 258 11:42:13 -212.705482 106.703044 BFGS: 259 11:42:13 -214.401785 107.026201 BFGS: 260 11:42:13 -216.038416 107.333698 BFGS: 261 11:42:13 -217.675291 107.281171 BFGS: 262 11:42:13 -219.341635 106.854460 BFGS: 263 11:42:13 -221.100349 105.881711 BFGS: 264 11:42:13 -223.069891 103.164888 BFGS: 265 11:42:14 -224.741910 103.130566 BFGS: 266 11:42:14 -226.580282 102.013681 BFGS: 267 11:42:14 -228.478267 100.564812 BFGS: 268 11:42:14 -230.387637 99.080346 BFGS: 269 11:42:14 -232.329355 97.335549 BFGS: 270 11:42:14 -234.302512 95.401288 BFGS: 271 11:42:14 -236.304498 93.238866 BFGS: 272 11:42:14 -238.341164 90.873955 BFGS: 273 11:42:14 -240.428842 88.263843 BFGS: 274 11:42:15 -242.566918 85.432488 BFGS: 275 11:42:15 -244.770806 82.366967 BFGS: 276 11:42:15 -247.042895 79.103056 BFGS: 277 11:42:15 -249.325266 75.736619 BFGS: 278 11:42:15 -251.510771 72.492602 BFGS: 279 11:42:15 -253.577205 69.386430 BFGS: 280 11:42:15 -255.599762 66.410224 BFGS: 281 11:42:15 -257.409455 63.551587 BFGS: 282 11:42:16 -259.450024 60.700313 BFGS: 283 11:42:16 -261.091472 57.906830 BFGS: 284 11:42:16 -262.897657 55.040723 BFGS: 285 11:42:16 -264.613811 52.102995 BFGS: 286 11:42:16 -266.475966 49.037363 BFGS: 287 11:42:16 -268.148968 46.212462 BFGS: 288 11:42:16 -270.003216 43.188913 BFGS: 289 11:42:16 -271.760320 40.441132 BFGS: 290 11:42:17 -273.587235 37.679433 BFGS: 291 11:42:17 -275.390852 35.155573 BFGS: 292 11:42:17 -277.199759 32.807204 BFGS: 293 11:42:17 -278.981518 30.838456 BFGS: 294 11:42:17 -280.754840 29.442343 BFGS: 295 11:42:17 -282.505155 28.139871 BFGS: 296 11:42:18 -284.268180 26.987125 BFGS: 297 11:42:18 -286.033529 25.871733 BFGS: 298 11:42:18 -287.844213 24.875485 BFGS: 299 11:42:19 -289.672720 23.850893 BFGS: 300 11:42:19 -291.410800 23.025212 BFGS: 301 11:42:20 -293.255629 22.057709 BFGS: 302 11:42:20 -294.941435 21.333282 BFGS: 303 11:42:20 -296.737075 20.452639 BFGS: 304 11:42:20 -298.374106 19.816342 BFGS: 305 11:42:20 -300.047592 19.111122 BFGS: 306 11:42:21 -301.561358 18.673663 BFGS: 307 11:42:21 -303.041469 18.225772 BFGS: 308 11:42:21 -304.379167 18.034689 BFGS: 309 11:42:21 -305.675297 17.887273 BFGS: 310 11:42:21 -306.880603 18.357307 BFGS: 311 11:42:22 -308.105818 19.053270 BFGS: 312 11:42:22 -309.316155 19.194384 BFGS: 313 11:42:22 -310.608821 19.616184 BFGS: 314 11:42:22 -311.921182 19.439331 BFGS: 315 11:42:22 -313.257477 19.508013 BFGS: 316 11:42:22 -314.601450 20.072294 BFGS: 317 11:42:23 -315.940853 21.081890 BFGS: 318 11:42:23 -317.271565 22.050675 BFGS: 319 11:42:23 -318.584060 22.946873 BFGS: 320 11:42:23 -319.825616 23.764646 BFGS: 321 11:42:23 -320.987172 24.503720 BFGS: 322 11:42:23 -322.067318 25.206045 BFGS: 323 11:42:24 -323.067773 25.881283 BFGS: 324 11:42:24 -323.997745 26.565537 BFGS: 325 11:42:24 -324.865974 28.008635 BFGS: 326 11:42:24 -325.686765 29.372353 BFGS: 327 11:42:24 -326.474589 30.684032 BFGS: 328 11:42:24 -327.247083 31.472941 BFGS: 329 11:42:25 -328.020733 32.539925 BFGS: 330 11:42:25 -328.803938 32.831923 BFGS: 331 11:42:25 -329.620099 33.561451 BFGS: 332 11:42:25 -330.476328 33.633040 BFGS: 333 11:42:25 -331.329173 33.832287 BFGS: 334 11:42:26 -332.178116 33.692053 BFGS: 335 11:42:26 -333.042121 33.519948 BFGS: 336 11:42:26 -333.928013 33.161940 BFGS: 337 11:42:26 -334.845154 32.755294 BFGS: 338 11:42:26 -335.803309 32.295173 BFGS: 339 11:42:26 -336.809310 31.813214 BFGS: 340 11:42:27 -337.875307 31.149501 BFGS: 341 11:42:27 -339.008446 30.230386 BFGS: 342 11:42:27 -340.211584 29.225873 BFGS: 343 11:42:27 -341.481758 28.294435 BFGS: 344 11:42:27 -342.768284 29.344087 BFGS: 345 11:42:28 -343.964667 30.462178 BFGS: 346 11:42:28 -345.109563 31.358043 BFGS: 347 11:42:28 -346.209237 32.192339 BFGS: 348 11:42:28 -347.296748 32.740499 BFGS: 349 11:42:28 -348.351879 33.374282 BFGS: 350 11:42:29 -349.413553 33.600200 BFGS: 351 11:42:29 -350.436860 34.114054 BFGS: 352 11:42:29 -351.470957 34.120994 BFGS: 353 11:42:30 -352.469496 34.412730 BFGS: 354 11:42:30 -353.468006 34.335661 BFGS: 355 11:42:30 -354.440854 34.393068 BFGS: 356 11:42:30 -355.405045 34.221568 BFGS: 357 11:42:31 -356.350033 34.093665 BFGS: 358 11:42:31 -357.284906 33.825370 BFGS: 359 11:42:31 -358.205994 33.549323 BFGS: 360 11:42:32 -359.118337 33.164337 BFGS: 361 11:42:32 -360.021559 32.752192 BFGS: 362 11:42:32 -360.917359 32.254919 BFGS: 363 11:42:33 -361.806411 31.710713 BFGS: 364 11:42:33 -362.688762 31.094733 BFGS: 365 11:42:33 -363.564850 30.416189 BFGS: 366 11:42:34 -364.432326 29.669330 BFGS: 367 11:42:34 -365.291727 28.857837 BFGS: 368 11:42:34 -366.141075 27.976299 BFGS: 369 11:42:34 -366.979961 27.033424 BFGS: 370 11:42:35 -367.805069 26.021973 BFGS: 371 11:42:35 -368.616466 24.951054 BFGS: 372 11:42:35 -369.411287 23.827406 BFGS: 373 11:42:35 -370.190029 22.660042 BFGS: 374 11:42:36 -370.949629 21.454945 BFGS: 375 11:42:36 -371.691487 20.215889 BFGS: 376 11:42:36 -372.412311 18.972670 BFGS: 377 11:42:36 -373.115665 17.712676 BFGS: 378 11:42:36 -373.797288 16.483390 BFGS: 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4.116549 BFGS: 1022 11:44:58 -459.375805 4.036667 BFGS: 1023 11:44:58 -459.400438 3.934467 BFGS: 1024 11:44:58 -459.422754 3.835756 BFGS: 1025 11:44:59 -459.447056 3.712405 BFGS: 1026 11:44:59 -459.468798 3.592384 BFGS: 1027 11:44:59 -459.492482 3.442071 BFGS: 1028 11:44:59 -459.513093 3.295011 BFGS: 1029 11:45:00 -459.535808 3.105857 BFGS: 1030 11:45:00 -459.554558 2.926209 BFGS: 1031 11:45:00 -459.575913 2.672345 BFGS: 1032 11:45:01 -459.591784 2.440255 BFGS: 1033 11:45:01 -459.610936 2.038280 BFGS: 1034 11:45:01 -459.622812 1.665360 BFGS: 1035 11:45:01 -459.633666 1.274378 BFGS: 1036 11:45:02 -459.651096 0.947791 BFGS: 1037 11:45:02 -459.662764 0.958287 BFGS: 1038 11:45:02 -459.673369 0.935704 BFGS: 1039 11:45:02 -459.683177 0.909350 BFGS: 1040 11:45:03 -459.692234 0.870645 BFGS: 1041 11:45:03 -459.700602 0.828789 BFGS: 1042 11:45:03 -459.708271 0.781314 BFGS: 1043 11:45:03 -459.715236 0.736283 BFGS: 1044 11:45:04 -459.721493 0.685899 BFGS: 1045 11:45:04 -459.727056 0.637598 BFGS: 1046 11:45:04 -459.731921 0.586923 BFGS: 1047 11:45:05 -459.736086 0.536455 BFGS: 1048 11:45:05 -459.739553 0.484960 BFGS: 1049 11:45:05 -459.742327 0.435033 BFGS: 1050 11:45:05 -459.744420 0.386902 BFGS: 1051 11:45:06 -459.745867 0.341373 BFGS: 1052 11:45:06 -459.746675 0.302124 BFGS: 1053 11:45:06 -459.746891 0.297169 BFGS: 1054 11:45:06 -459.746921 0.296360 BFGS: 1055 11:45:07 -459.746936 0.298180 BFGS: 1056 11:45:07 -459.746944 0.299367 BFGS: 1057 11:45:07 -459.746955 0.300467 BFGS: 1058 11:45:07 -459.746962 0.301385 BFGS: 1059 11:45:08 -459.746966 0.301059 BFGS: 1060 11:45:08 -459.746968 0.300784 BFGS: 1061 11:45:08 -459.746969 0.301824 BFGS: 1062 11:45:09 -459.746970 0.302892 BFGS: 1063 11:45:09 -459.746970 0.303586 BFGS: 1064 11:45:09 -459.746971 0.302895 BFGS: 1065 11:45:09 -459.746971 0.303284 BFGS: 1066 11:45:10 -459.746971 0.303199 BFGS: 1067 11:45:10 -459.746971 0.303732 BFGS: 1068 11:45:10 -459.746971 0.303811 BFGS: 1069 11:45:10 -459.746971 0.303940 BFGS: 1070 11:45:11 -459.746971 0.303979 BFGS: 1071 11:45:11 -459.746971 0.304125 BFGS: 1072 11:45:11 -459.746971 0.304140 BFGS: 1073 11:45:11 -459.746971 0.304126 BFGS: 1074 11:45:12 -459.746971 0.304108 BFGS: 1075 11:45:12 -459.746971 0.304104 BFGS: 1076 11:45:12 -459.746971 0.304121 BFGS: 1077 11:45:13 -459.746971 0.304188 BFGS: 1078 11:45:13 -459.746971 0.304310 BFGS: 1079 11:45:13 -459.746972 0.304532 BFGS: 1080 11:45:13 -459.746972 0.304877 BFGS: 1081 11:45:14 -459.746974 0.305398 BFGS: 1082 11:45:14 -459.746977 0.306139 BFGS: 1083 11:45:14 -459.746984 0.307164 BFGS: 1084 11:45:14 -459.747001 0.308528 BFGS: 1085 11:45:15 -459.747044 0.310235 BFGS: 1086 11:45:15 -459.747149 0.312048 BFGS: 1087 11:45:15 -459.747405 0.312921 BFGS: 1088 11:45:16 -459.748013 0.309349 BFGS: 1089 11:45:16 -459.749318 0.291579 BFGS: 1090 11:45:16 -459.751534 0.241114 BFGS: 1091 11:45:16 -459.753851 0.148908 BFGS: 1092 11:45:17 -459.754969 0.069207 BFGS: 1093 11:45:17 -459.755176 0.022533 BFGS: 1094 11:45:17 -459.755192 0.010378 BFGS: 1095 11:45:17 -459.755194 0.003093 BFGS: 1096 11:45:18 -459.755194 0.001031 BFGS: 1097 11:45:18 -459.755194 0.000413 BFGS: 1098 11:45:18 -459.755194 0.000199 BFGS: 1099 11:45:18 -459.755194 0.000061 BFGS: 1100 11:45:19 -459.755194 0.000018 BFGS: 1101 11:45:19 -459.755194 0.000010 BFGS: 1102 11:45:19 -459.755194 0.000004 BFGS: 1103 11:45:20 -459.755194 0.000001 BFGS: 1104 11:45:20 -459.755194 0.000000 BFGS: 1105 11:45:20 -459.755194 0.000000 BFGS: 1106 11:45:20 -459.755194 0.000000 BFGS: 1107 11:45:21 -459.755194 0.000000 BFGS: 1108 11:45:21 -459.755194 0.000000 BFGS: 1109 11:45:21 -459.755194 0.000000 BFGS: 1110 11:45:21 -459.755194 0.000000 Minimization converged after 1110 steps. Maximum force component: 7.285175998269007e-09 eV/Angstrom Maximum stress component: 5.620139780373721e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F'] basis = [[0.50693524 0.58632454 0.6562133 ] [0.49306476 0.41367546 0.3437867 ] [0.83412239 0.06006906 0.02301662] [0.16587761 0.93993094 0.97698338] [0.16401073 0.72240121 0.67392497] [0.83598927 0.27759879 0.32607503] [0.14706067 0.34707466 0.82633469] [0.85293933 0.65292534 0.17366531] [0.1677877 0.34439053 0.34228553] [0.8322123 0.65560947 0.65771447] [0.57783904 0.02615265 0.1774049 ] [0.42216096 0.97384735 0.8225951 ] [0.4173066 0.98283265 0.55129732] [0.5826934 0.01716735 0.44870268] [0.67317895 0.66216917 0.27110312] [0.32682105 0.33783083 0.72889688] [0.94778815 0.71244287 0.99111196] [0.05221185 0.28755713 0.00888804]] cellpar = Cell([[3.861214660618135, 1.3026824490018474, -0.27504768534877666], [-0.5299710339572873, 2.773283093522121, 1.9549013867523521], [-2.8962730578197515, -0.956818491777311, 2.467921740327742]]) forces = [[ 3.16318338e-09 -2.94137059e-09 1.48395130e-09] [-3.16318338e-09 2.94137059e-09 -1.48395130e-09] [ 5.54309464e-09 -5.74900287e-09 -2.27090785e-11] [-5.54309464e-09 5.74900287e-09 2.27090785e-11] [-6.56308701e-09 5.18289924e-09 5.92470548e-09] [ 6.56308701e-09 -5.18289924e-09 -5.92470548e-09] [-4.85842066e-09 -2.45902663e-09 9.80860308e-10] [ 4.85842066e-09 2.45902663e-09 -9.80860308e-10] [-2.82416911e-09 -3.14802197e-09 -1.10380056e-09] [ 2.82416911e-09 3.14802197e-09 1.10380056e-09] [ 3.97732949e-09 1.01953499e-09 3.12418204e-09] [-3.97732949e-09 -1.01953499e-09 -3.12418204e-09] [ 3.41001777e-09 1.08457166e-09 2.30414931e-09] [-3.41001777e-09 -1.08457166e-09 -2.30414931e-09] [-2.82464141e-09 -4.30091975e-09 7.28517600e-09] [ 2.82464141e-09 4.30091975e-09 -7.28517600e-09] [-4.78797827e-10 -5.87627778e-10 -1.60266261e-09] [ 4.78797827e-10 5.87627778e-10 1.60266261e-09]] stress = [ 2.28014732e-10 4.29974658e-10 2.10334131e-10 7.75679327e-11 -5.62013978e-10 -1.36071327e-10] energy per atom = -25.541955230200518 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0