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 11:46:27 -53.264604 2.149110 BFGS: 1 11:46:27 -53.397242 2.140470 BFGS: 2 11:46:27 -53.571254 0.927590 BFGS: 3 11:46:27 -53.518054 2.273570 BFGS: 4 11:46:27 -53.585225 0.173663 BFGS: 5 11:46:27 -53.586458 0.167762 BFGS: 6 11:46:27 -53.608856 0.252875 BFGS: 7 11:46:27 -53.630526 0.405253 BFGS: 8 11:46:27 -53.652443 0.522802 BFGS: 9 11:46:27 -53.674717 0.623057 BFGS: 10 11:46:27 -53.697296 0.714591 BFGS: 11 11:46:27 -53.720095 0.802159 BFGS: 12 11:46:27 -53.743036 0.888424 BFGS: 13 11:46:27 -53.766070 0.974683 BFGS: 14 11:46:27 -53.789169 1.061531 BFGS: 15 11:46:27 -53.812315 1.149272 BFGS: 16 11:46:27 -53.835493 1.238090 BFGS: 17 11:46:27 -53.858690 1.328105 BFGS: 18 11:46:27 -53.881895 1.419409 BFGS: 19 11:46:27 -53.905094 1.512070 BFGS: 20 11:46:27 -53.928278 1.606145 BFGS: 21 11:46:27 -53.951434 1.701681 BFGS: 22 11:46:27 -53.974553 1.798717 BFGS: 23 11:46:27 -53.997859 1.896002 BFGS: 24 11:46:27 -54.021144 1.996586 BFGS: 25 11:46:27 -54.044393 2.098215 BFGS: 26 11:46:27 -54.067733 2.201334 BFGS: 27 11:46:27 -54.091015 2.306557 BFGS: 28 11:46:27 -54.114234 2.412854 BFGS: 29 11:46:27 -54.137386 2.520755 BFGS: 30 11:46:27 -54.160472 2.630227 BFGS: 31 11:46:27 -54.183494 2.741257 BFGS: 32 11:46:27 -54.206456 2.853824 BFGS: 33 11:46:27 -54.229365 2.967899 BFGS: 34 11:46:27 -54.252232 3.083443 BFGS: 35 11:46:27 -54.275314 3.200412 BFGS: 36 11:46:27 -54.298606 3.318379 BFGS: 37 11:46:27 -54.322156 3.437954 BFGS: 38 11:46:27 -54.346094 3.558338 BFGS: 39 11:46:27 -54.370341 3.679199 BFGS: 40 11:46:27 -54.394895 3.800535 BFGS: 41 11:46:27 -54.419897 3.922465 BFGS: 42 11:46:27 -54.445728 4.043187 BFGS: 43 11:46:28 -54.470686 4.165054 BFGS: 44 11:46:28 -54.493984 4.292662 BFGS: 45 11:46:28 -54.516803 4.428814 BFGS: 46 11:46:28 -54.538777 4.567713 BFGS: 47 11:46:28 -54.560228 4.709902 BFGS: 48 11:46:28 -54.581499 4.855555 BFGS: 49 11:46:28 -54.602081 5.003736 BFGS: 50 11:46:28 -54.622690 5.154522 BFGS: 51 11:46:28 -54.643302 5.306272 BFGS: 52 11:46:28 -54.664834 5.460195 BFGS: 53 11:46:28 -54.687046 5.613238 BFGS: 54 11:46:28 -54.709930 5.766492 BFGS: 55 11:46:28 -54.732943 5.916705 BFGS: 56 11:46:28 -54.755708 6.073654 BFGS: 57 11:46:28 -54.779475 6.232916 BFGS: 58 11:46:28 -54.804465 6.389410 BFGS: 59 11:46:28 -54.829706 6.550618 BFGS: 60 11:46:28 -54.855979 6.712303 BFGS: 61 11:46:28 -54.882097 6.882199 BFGS: 62 11:46:28 -54.910042 7.048230 BFGS: 63 11:46:28 -54.942090 7.196848 BFGS: 64 11:46:28 -54.977400 7.343674 BFGS: 65 11:46:28 -55.015392 7.489049 BFGS: 66 11:46:28 -55.055483 7.631973 BFGS: 67 11:46:28 -55.097273 7.774759 BFGS: 68 11:46:28 -55.140493 7.918259 BFGS: 69 11:46:28 -55.184934 8.062815 BFGS: 70 11:46:28 -55.230599 8.208975 BFGS: 71 11:46:28 -55.277988 8.355823 BFGS: 72 11:46:28 -55.328145 8.502118 BFGS: 73 11:46:28 -55.379984 8.643719 BFGS: 74 11:46:28 -55.432691 8.791852 BFGS: 75 11:46:28 -55.487395 8.940520 BFGS: 76 11:46:28 -55.542039 9.083089 BFGS: 77 11:46:28 -55.598631 9.251091 BFGS: 78 11:46:28 -55.655743 9.391152 BFGS: 79 11:46:28 -55.715329 9.573482 BFGS: 80 11:46:28 -55.774234 9.732658 BFGS: 81 11:46:29 -55.835099 9.913818 BFGS: 82 11:46:29 -55.895211 10.071405 BFGS: 83 11:46:29 -55.954888 10.228580 BFGS: 84 11:46:29 -56.014821 10.395080 BFGS: 85 11:46:29 -56.075169 10.566503 BFGS: 86 11:46:29 -56.135981 10.753867 BFGS: 87 11:46:29 -56.197924 10.939887 BFGS: 88 11:46:29 -56.260024 11.141486 BFGS: 89 11:46:29 -56.322593 11.346064 BFGS: 90 11:46:29 -56.385076 11.555047 BFGS: 91 11:46:29 -56.447689 11.767747 BFGS: 92 11:46:29 -56.510261 11.986528 BFGS: 93 11:46:29 -56.572822 12.209278 BFGS: 94 11:46:29 -56.635472 12.437638 BFGS: 95 11:46:29 -56.697692 12.676284 BFGS: 96 11:46:29 -56.760184 12.911223 BFGS: 97 11:46:29 -56.822366 13.159872 BFGS: 98 11:46:29 -56.884510 13.408798 BFGS: 99 11:46:29 -56.946913 13.666004 BFGS: 100 11:46:29 -57.008608 13.936786 BFGS: 101 11:46:29 -57.070488 14.199550 BFGS: 102 11:46:29 -57.132597 14.471213 BFGS: 103 11:46:29 -57.193747 14.758881 BFGS: 104 11:46:29 -57.255034 15.042636 BFGS: 105 11:46:29 -57.316451 15.334885 BFGS: 106 11:46:29 -57.377228 15.643286 BFGS: 107 11:46:29 -57.437729 15.950753 BFGS: 108 11:46:29 -57.498368 16.261779 BFGS: 109 11:46:29 -57.558819 16.584912 BFGS: 110 11:46:29 -57.619113 16.918578 BFGS: 111 11:46:29 -57.679287 17.262811 BFGS: 112 11:46:30 -57.740125 17.601941 BFGS: 113 11:46:30 -57.801109 17.957556 BFGS: 114 11:46:30 -57.862257 18.321512 BFGS: 115 11:46:30 -57.924122 18.693102 BFGS: 116 11:46:30 -57.985775 19.076130 BFGS: 117 11:46:30 -58.047891 19.460291 BFGS: 118 11:46:30 -58.110226 19.856392 BFGS: 119 11:46:30 -58.172466 20.263893 BFGS: 120 11:46:30 -58.234969 20.676151 BFGS: 121 11:46:30 -58.297706 21.097420 BFGS: 122 11:46:30 -58.360463 21.530111 BFGS: 123 11:46:30 -58.423423 21.969680 BFGS: 124 11:46:30 -58.487256 22.413588 BFGS: 125 11:46:30 -58.552144 22.870579 BFGS: 126 11:46:30 -58.617544 23.346092 BFGS: 127 11:46:30 -58.684193 23.815527 BFGS: 128 11:46:30 -58.752765 24.303238 BFGS: 129 11:46:30 -58.825942 24.284945 BFGS: 130 11:46:30 -58.897948 24.240132 BFGS: 131 11:46:30 -58.969734 24.205591 BFGS: 132 11:46:30 -59.032288 24.938658 BFGS: 133 11:46:30 -59.105028 25.102183 BFGS: 134 11:46:30 -59.177906 25.277793 BFGS: 135 11:46:30 -59.251766 25.534763 BFGS: 136 11:46:30 -59.326084 25.801273 BFGS: 137 11:46:31 -59.400557 26.136715 BFGS: 138 11:46:31 -59.479855 26.379858 BFGS: 139 11:46:31 -59.558630 26.763427 BFGS: 140 11:46:31 -59.645203 26.986295 BFGS: 141 11:46:31 -59.730080 27.413924 BFGS: 142 11:46:31 -59.821362 27.683949 BFGS: 143 11:46:31 -59.913508 28.079926 BFGS: 144 11:46:31 -60.009861 28.410547 BFGS: 145 11:46:31 -60.108817 28.779523 BFGS: 146 11:46:31 -60.207961 29.146158 BFGS: 147 11:46:31 -60.308802 29.506625 BFGS: 148 11:46:31 -60.411641 29.863758 BFGS: 149 11:46:31 -60.517433 30.210755 BFGS: 150 11:46:31 -60.626044 30.552327 BFGS: 151 11:46:31 -60.737850 30.886337 BFGS: 152 11:46:31 -60.854093 31.191775 BFGS: 153 11:46:31 -60.973163 31.537332 BFGS: 154 11:46:31 -61.102002 31.731924 BFGS: 155 11:46:31 -61.231097 32.098393 BFGS: 156 11:46:31 -61.375214 32.404818 BFGS: 157 11:46:32 -61.515441 32.685210 BFGS: 158 11:46:32 -61.674902 33.341146 BFGS: 159 11:46:32 -61.837139 33.723528 BFGS: 160 11:46:32 -62.016456 34.254994 BFGS: 161 11:46:32 -62.203322 34.696918 BFGS: 162 11:46:32 -62.402180 35.192222 BFGS: 163 11:46:32 -62.609065 35.667368 BFGS: 164 11:46:32 -62.824682 36.148154 BFGS: 165 11:46:32 -63.047799 36.621061 BFGS: 166 11:46:32 -63.277260 37.098775 BFGS: 167 11:46:32 -63.511549 37.557201 BFGS: 168 11:46:32 -63.752505 38.011466 BFGS: 169 11:46:32 -63.999824 38.459199 BFGS: 170 11:46:32 -64.252258 38.882642 BFGS: 171 11:46:32 -64.513535 39.332696 BFGS: 172 11:46:32 -64.782235 39.755362 BFGS: 173 11:46:32 -65.063349 40.224276 BFGS: 174 11:46:32 -65.353578 40.659706 BFGS: 175 11:46:33 -65.660096 41.189862 BFGS: 176 11:46:33 -65.979672 41.728836 BFGS: 177 11:46:33 -66.317229 42.398132 BFGS: 178 11:46:33 -66.662584 43.124953 BFGS: 179 11:46:33 -67.003372 43.889194 BFGS: 180 11:46:33 -67.349387 44.914913 BFGS: 181 11:46:33 -67.689590 46.739661 BFGS: 182 11:46:33 -68.029113 48.741516 BFGS: 183 11:46:33 -68.352436 50.663706 BFGS: 184 11:46:33 -68.671084 52.502161 BFGS: 185 11:46:33 -69.021899 54.094531 BFGS: 186 11:46:33 -69.409414 55.424580 BFGS: 187 11:46:33 -69.787972 57.056911 BFGS: 188 11:46:33 -70.349302 58.684037 BFGS: 189 11:46:33 -71.178836 59.560356 BFGS: 190 11:46:34 -72.231194 60.126485 BFGS: 191 11:46:34 -73.521616 60.467703 BFGS: 192 11:46:34 -75.077550 60.565621 BFGS: 193 11:46:34 -76.921058 60.401344 BFGS: 194 11:46:34 -79.069888 59.948005 BFGS: 195 11:46:34 -81.529105 59.204384 BFGS: 196 11:46:34 -84.288933 58.198238 BFGS: 197 11:46:34 -87.332671 56.974206 BFGS: 198 11:46:34 -90.620893 55.621103 BFGS: 199 11:46:34 -94.107585 54.240309 BFGS: 200 11:46:34 -97.748621 52.856992 BFGS: 201 11:46:34 -101.397511 51.014294 BFGS: 202 11:46:34 -104.967937 50.046517 BFGS: 203 11:46:34 -108.617858 49.383955 BFGS: 204 11:46:35 -111.796487 49.041222 BFGS: 205 11:46:35 -114.658689 48.898657 BFGS: 206 11:46:35 -117.286312 48.878230 BFGS: 207 11:46:35 -119.729925 48.937766 BFGS: 208 11:46:35 -122.057258 49.025757 BFGS: 209 11:46:35 -124.383560 49.104964 BFGS: 210 11:46:35 -126.868909 49.132352 BFGS: 211 11:46:35 -129.469136 49.120933 BFGS: 212 11:46:35 -132.220921 49.054539 BFGS: 213 11:46:35 -135.135958 48.932453 BFGS: 214 11:46:35 -138.189809 48.754151 BFGS: 215 11:46:35 -141.392015 48.525751 BFGS: 216 11:46:35 -144.395541 48.287983 BFGS: 217 11:46:36 -147.249848 48.035479 BFGS: 218 11:46:36 -149.966586 47.790369 BFGS: 219 11:46:36 -152.583247 47.548725 BFGS: 220 11:46:36 -155.121720 47.316471 BFGS: 221 11:46:36 -157.617024 47.080351 BFGS: 222 11:46:36 -160.071648 46.851621 BFGS: 223 11:46:36 -162.525835 46.616152 BFGS: 224 11:46:36 -164.991708 46.375626 BFGS: 225 11:46:36 -167.476879 46.126256 BFGS: 226 11:46:36 -169.989287 45.869108 BFGS: 227 11:46:36 -172.547313 45.595862 BFGS: 228 11:46:36 -175.160614 45.304564 BFGS: 229 11:46:37 -177.828905 44.995100 BFGS: 230 11:46:37 -180.566251 44.655475 BFGS: 231 11:46:37 -183.363588 44.292858 BFGS: 232 11:46:37 -186.218456 43.893559 BFGS: 233 11:46:37 -189.128467 43.453695 BFGS: 234 11:46:37 -192.079470 42.970818 BFGS: 235 11:46:37 -195.063593 42.422199 BFGS: 236 11:46:37 -198.011962 41.858468 BFGS: 237 11:46:37 -200.984112 41.156409 BFGS: 238 11:46:37 -203.723808 40.625060 BFGS: 239 11:46:37 -206.667664 39.603968 BFGS: 240 11:46:38 -209.103487 39.147556 BFGS: 241 11:46:38 -211.653279 38.292115 BFGS: 242 11:46:38 -213.928853 37.679804 BFGS: 243 11:46:38 -216.113557 37.035628 BFGS: 244 11:46:38 -218.157071 36.492148 BFGS: 245 11:46:38 -220.109309 35.997273 BFGS: 246 11:46:38 -221.973380 35.578645 BFGS: 247 11:46:38 -223.773784 35.447724 BFGS: 248 11:46:38 -225.520071 35.782272 BFGS: 249 11:46:38 -227.225011 36.059752 BFGS: 250 11:46:39 -228.896921 36.270003 BFGS: 251 11:46:39 -230.545906 36.402097 BFGS: 252 11:46:39 -232.178883 36.446784 BFGS: 253 11:46:39 -233.806291 36.379318 BFGS: 254 11:46:39 -235.429298 36.209259 BFGS: 255 11:46:39 -237.048931 35.943279 BFGS: 256 11:46:39 -238.671699 35.572618 BFGS: 257 11:46:39 -240.292392 35.115349 BFGS: 258 11:46:39 -241.854195 34.574123 BFGS: 259 11:46:39 -243.366465 33.962977 BFGS: 260 11:46:40 -244.838678 33.288228 BFGS: 261 11:46:40 -246.285309 32.740180 BFGS: 262 11:46:40 -247.731260 32.440639 BFGS: 263 11:46:40 -249.220802 32.071831 BFGS: 264 11:46:40 -250.733602 31.617075 BFGS: 265 11:46:40 -252.328085 31.131655 BFGS: 266 11:46:40 -253.947054 30.585936 BFGS: 267 11:46:40 -255.583487 30.092968 BFGS: 268 11:46:40 -257.237276 29.454931 BFGS: 269 11:46:40 -258.963683 28.848074 BFGS: 270 11:46:41 -260.638288 28.142586 BFGS: 271 11:46:41 -262.295930 27.479326 BFGS: 272 11:46:41 -263.892180 26.663739 BFGS: 273 11:46:41 -265.319075 26.003433 BFGS: 274 11:46:41 -266.798762 25.137507 BFGS: 275 11:46:41 -268.263555 24.072615 BFGS: 276 11:46:41 -269.651363 22.946580 BFGS: 277 11:46:41 -270.950569 21.554924 BFGS: 278 11:46:41 -272.192618 20.287040 BFGS: 279 11:46:41 -273.434201 18.557402 BFGS: 280 11:46:42 -274.667172 18.031277 BFGS: 281 11:46:42 -275.929512 17.277458 BFGS: 282 11:46:42 -277.179795 15.918961 BFGS: 283 11:46:42 -278.278310 14.183229 BFGS: 284 11:46:42 -279.158008 15.203183 BFGS: 285 11:46:42 -279.850008 16.386897 BFGS: 286 11:46:42 -280.405880 17.158536 BFGS: 287 11:46:42 -280.870570 17.662489 BFGS: 288 11:46:42 -281.279328 17.971144 BFGS: 289 11:46:42 -281.656187 18.099706 BFGS: 290 11:46:43 -282.015057 18.044410 BFGS: 291 11:46:43 -282.359554 17.780388 BFGS: 292 11:46:43 -282.681983 17.209933 BFGS: 293 11:46:43 -282.966550 16.231404 BFGS: 294 11:46:43 -283.198588 14.606569 BFGS: 295 11:46:43 -283.348942 13.631015 BFGS: 296 11:46:43 -283.793966 11.235912 BFGS: 297 11:46:43 -284.501202 11.114121 BFGS: 298 11:46:43 -285.572351 11.873601 BFGS: 299 11:46:43 -286.614161 11.945963 BFGS: 300 11:46:44 -287.621668 11.486884 BFGS: 301 11:46:44 -288.632786 10.597050 BFGS: 302 11:46:44 -289.654275 9.285597 BFGS: 303 11:46:44 -290.655433 7.522322 BFGS: 304 11:46:44 -291.504075 5.527238 BFGS: 305 11:46:44 -291.853771 4.807185 BFGS: 306 11:46:44 -291.988147 4.371469 BFGS: 307 11:46:44 -292.023544 3.955491 BFGS: 308 11:46:44 -292.032988 3.864169 BFGS: 309 11:46:45 -292.070831 3.567820 BFGS: 310 11:46:45 -292.098361 3.590578 BFGS: 311 11:46:45 -292.222481 4.204355 BFGS: 312 11:46:45 -292.418498 5.316354 BFGS: 313 11:46:45 -292.661189 6.455389 BFGS: 314 11:46:45 -292.934462 7.567717 BFGS: 315 11:46:45 -293.222692 8.691952 BFGS: 316 11:46:45 -293.551997 9.807118 BFGS: 317 11:46:45 -293.949428 10.881286 BFGS: 318 11:46:45 -294.444694 11.886913 BFGS: 319 11:46:46 -295.061107 12.805744 BFGS: 320 11:46:46 -295.812358 13.625229 BFGS: 321 11:46:46 -296.701722 14.348867 BFGS: 322 11:46:46 -297.731246 14.982968 BFGS: 323 11:46:46 -298.897707 15.535389 BFGS: 324 11:46:46 -300.197746 16.007985 BFGS: 325 11:46:46 -301.628617 16.404143 BFGS: 326 11:46:46 -303.185603 16.717467 BFGS: 327 11:46:46 -304.869058 16.946741 BFGS: 328 11:46:47 -306.684477 17.092090 BFGS: 329 11:46:47 -308.623353 17.394677 BFGS: 330 11:46:47 -310.682483 17.768179 BFGS: 331 11:46:47 -312.727759 18.127187 BFGS: 332 11:46:47 -314.695530 18.441318 BFGS: 333 11:46:47 -316.546749 18.740734 BFGS: 334 11:46:47 -318.290329 19.015963 BFGS: 335 11:46:47 -319.933604 19.221175 BFGS: 336 11:46:47 -321.495054 19.347393 BFGS: 337 11:46:48 -322.989294 19.416698 BFGS: 338 11:46:48 -324.423087 19.301579 BFGS: 339 11:46:48 -325.820737 19.081035 BFGS: 340 11:46:48 -327.176830 18.698235 BFGS: 341 11:46:48 -328.480663 18.149818 BFGS: 342 11:46:48 -329.705935 17.453954 BFGS: 343 11:46:48 -330.814307 16.464511 BFGS: 344 11:46:48 -331.778747 15.264411 BFGS: 345 11:46:49 -332.559834 13.848327 BFGS: 346 11:46:49 -333.143854 14.052780 BFGS: 347 11:46:49 -333.557062 14.957203 BFGS: 348 11:46:49 -333.848231 15.554577 BFGS: 349 11:46:49 -334.064934 15.534142 BFGS: 350 11:46:49 -334.301652 14.835473 BFGS: 351 11:46:49 -334.410980 14.184708 BFGS: 352 11:46:49 -334.468205 13.396379 BFGS: 353 11:46:49 -334.495255 13.218338 BFGS: 354 11:46:50 -334.536964 12.894438 BFGS: 355 11:46:50 -334.725684 12.634367 BFGS: 356 11:46:50 -335.325424 11.272855 BFGS: 357 11:46:50 -336.664680 9.553617 BFGS: 358 11:46:50 -337.713249 11.165883 BFGS: 359 11:46:50 -338.560560 11.725265 BFGS: 360 11:46:50 -339.287900 13.090766 BFGS: 361 11:46:50 -339.912659 14.635285 BFGS: 362 11:46:51 -340.458759 16.002797 BFGS: 363 11:46:51 -340.954724 17.205581 BFGS: 364 11:46:51 -341.416130 18.237256 BFGS: 365 11:46:51 -341.880812 19.142161 BFGS: 366 11:46:51 -342.371599 19.928619 BFGS: 367 11:46:51 -342.933820 20.601611 BFGS: 368 11:46:51 -343.580218 21.173996 BFGS: 369 11:46:51 -344.333177 21.672805 BFGS: 370 11:46:52 -345.185383 22.104827 BFGS: 371 11:46:52 -346.153126 22.496714 BFGS: 372 11:46:52 -347.216362 22.853421 BFGS: 373 11:46:52 -348.367874 23.183550 BFGS: 374 11:46:52 -349.571305 23.488087 BFGS: 375 11:46:52 -350.783871 23.770121 BFGS: 376 11:46:52 -351.950079 23.985902 BFGS: 377 11:46:52 -353.025993 24.107811 BFGS: 378 11:46:53 -353.938783 24.050693 BFGS: 379 11:46:53 -354.667927 23.781382 BFGS: 380 11:46:53 -355.221665 23.253417 BFGS: 381 11:46:53 -355.641575 22.609416 BFGS: 382 11:46:53 -355.985095 21.872786 BFGS: 383 11:46:53 -356.291382 21.212500 BFGS: 384 11:46:53 -356.597878 20.521274 BFGS: 385 11:46:54 -356.922871 19.948828 BFGS: 386 11:46:54 -357.320038 19.281918 BFGS: 387 11:46:54 -357.804146 18.935147 BFGS: 388 11:46:54 -358.423140 19.644221 BFGS: 389 11:46:54 -359.136908 20.431521 BFGS: 390 11:46:54 -359.934410 21.055824 BFGS: 391 11:46:54 -360.749892 21.798605 BFGS: 392 11:46:55 -361.471076 22.866362 BFGS: 393 11:46:55 -361.929475 21.924238 BFGS: 394 11:46:55 -362.610088 22.369923 BFGS: 395 11:46:55 -363.122813 22.527687 BFGS: 396 11:46:55 -363.446512 22.503000 BFGS: 397 11:46:55 -363.623016 21.737624 BFGS: 398 11:46:55 -363.770891 20.897326 BFGS: 399 11:46:56 -363.881613 20.051292 BFGS: 400 11:46:56 -363.969288 18.760551 BFGS: 401 11:46:56 -364.005049 18.603651 BFGS: 402 11:46:56 -364.068766 18.623955 BFGS: 403 11:46:56 -364.200309 18.737826 BFGS: 404 11:46:56 -364.518662 19.085332 BFGS: 405 11:46:56 -365.067640 19.626123 BFGS: 406 11:46:56 -365.859301 20.184412 BFGS: 407 11:46:57 -366.901982 20.460032 BFGS: 408 11:46:57 -368.264379 20.433672 BFGS: 409 11:46:57 -369.959459 20.037340 BFGS: 410 11:46:57 -372.000049 19.195071 BFGS: 411 11:46:57 -373.928616 18.093502 BFGS: 412 11:46:57 -375.760677 16.781681 BFGS: 413 11:46:57 -377.532375 15.240388 BFGS: 414 11:46:58 -379.281350 13.339504 BFGS: 415 11:46:58 -380.996679 10.907864 BFGS: 416 11:46:58 -382.628954 7.570230 BFGS: 417 11:46:58 -383.897951 2.390687 BFGS: 418 11:46:58 -384.105011 1.993647 BFGS: 419 11:46:58 -384.204954 1.794169 BFGS: 420 11:46:58 -384.256526 1.369650 BFGS: 421 11:46:59 -384.283648 1.247491 BFGS: 422 11:46:59 -384.294459 1.232902 BFGS: 423 11:46:59 -384.299878 1.092729 BFGS: 424 11:46:59 -384.302972 0.980110 BFGS: 425 11:46:59 -384.304669 1.079359 BFGS: 426 11:46:59 -384.305731 1.265238 BFGS: 427 11:46:59 -384.306134 1.302678 BFGS: 428 11:47:00 -384.309322 1.673875 BFGS: 429 11:47:00 -384.311857 1.801121 BFGS: 430 11:47:00 -384.321484 2.105925 BFGS: 431 11:47:00 -384.341352 2.487816 BFGS: 432 11:47:00 -384.391582 3.100583 BFGS: 433 11:47:00 -384.508429 3.951078 BFGS: 434 11:47:00 -384.678764 4.740512 BFGS: 435 11:47:01 -384.908484 5.257981 BFGS: 436 11:47:01 -385.156243 5.423542 BFGS: 437 11:47:01 -385.385938 5.372067 BFGS: 438 11:47:01 -385.606354 5.374714 BFGS: 439 11:47:01 -385.823809 5.416596 BFGS: 440 11:47:01 -386.040924 5.545210 BFGS: 441 11:47:02 -386.256956 5.735118 BFGS: 442 11:47:02 -386.467092 5.801776 BFGS: 443 11:47:02 -386.669399 5.687895 BFGS: 444 11:47:02 -386.857057 5.353616 BFGS: 445 11:47:02 -387.031502 4.771516 BFGS: 446 11:47:02 -387.190638 4.557760 BFGS: 447 11:47:02 -387.341880 4.862980 BFGS: 448 11:47:03 -387.490666 5.011329 BFGS: 449 11:47:03 -387.658729 4.874149 BFGS: 450 11:47:03 -387.847023 4.543610 BFGS: 451 11:47:03 -388.088962 3.857530 BFGS: 452 11:47:03 -388.343975 3.767319 BFGS: 453 11:47:03 -388.614581 3.588105 BFGS: 454 11:47:03 -388.965090 3.943068 BFGS: 455 11:47:04 -389.182613 3.497343 BFGS: 456 11:47:04 -389.415429 1.633173 BFGS: 457 11:47:04 -389.532294 1.108862 BFGS: 458 11:47:04 -389.584653 0.726055 BFGS: 459 11:47:04 -389.597815 0.776674 BFGS: 460 11:47:04 -389.602783 0.349613 BFGS: 461 11:47:04 -389.604108 0.342368 BFGS: 462 11:47:05 -389.604163 0.333224 BFGS: 463 11:47:05 -389.604215 0.323716 BFGS: 464 11:47:05 -389.604224 0.318799 BFGS: 465 11:47:05 -389.604232 0.326657 BFGS: 466 11:47:05 -389.604235 0.327914 BFGS: 467 11:47:05 -389.604257 0.333300 BFGS: 468 11:47:05 -389.604296 0.337747 BFGS: 469 11:47:06 -389.604413 0.344854 BFGS: 470 11:47:06 -389.604703 0.353880 BFGS: 471 11:47:06 -389.605472 0.365884 BFGS: 472 11:47:06 -389.607450 0.384173 BFGS: 473 11:47:06 -389.612402 0.603849 BFGS: 474 11:47:06 -389.621347 0.796759 BFGS: 475 11:47:06 -389.637400 0.856006 BFGS: 476 11:47:07 -389.651965 0.616545 BFGS: 477 11:47:07 -389.661862 0.199818 BFGS: 478 11:47:07 -389.664448 0.040799 BFGS: 479 11:47:07 -389.664772 0.024726 BFGS: 480 11:47:07 -389.664788 0.007583 BFGS: 481 11:47:07 -389.664789 0.000651 BFGS: 482 11:47:08 -389.664789 0.000161 BFGS: 483 11:47:08 -389.664789 0.000021 BFGS: 484 11:47:08 -389.664789 0.000003 BFGS: 485 11:47:08 -389.664789 0.000000 BFGS: 486 11:47:08 -389.664789 0.000000 BFGS: 487 11:47:08 -389.664789 0.000000 Minimization converged after 487 steps. Maximum force component: 9.721200706013736e-09 eV/Angstrom Maximum stress component: 3.3494012445481903e-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 = [[3.59545231e-17 8.19239296e-01 2.50000000e-01] [5.00000000e-01 3.19239296e-01 2.50000000e-01] [1.00000000e+00 1.80760704e-01 7.50000000e-01] [5.00000000e-01 6.80760704e-01 7.50000000e-01] [5.95779289e-01 1.90119475e-01 9.03085779e-01] [4.04220711e-01 1.90119475e-01 5.96914221e-01] [9.57792893e-02 6.90119475e-01 9.03085779e-01] [9.04220711e-01 6.90119475e-01 5.96914221e-01] [4.04220711e-01 8.09880525e-01 9.69142213e-02] [5.95779289e-01 8.09880525e-01 4.03085779e-01] [9.04220711e-01 3.09880525e-01 9.69142213e-02] [9.57792893e-02 3.09880525e-01 4.03085779e-01] [2.72842991e-01 6.76587076e-01 6.04852601e-01] [7.27157009e-01 6.76587076e-01 8.95147399e-01] [7.72842991e-01 1.76587076e-01 6.04852601e-01] [2.27157009e-01 1.76587076e-01 8.95147399e-01] [7.27157009e-01 3.23412924e-01 3.95147399e-01] [2.72842991e-01 3.23412924e-01 1.04852601e-01] [2.27157009e-01 8.23412924e-01 3.95147399e-01] [7.72842991e-01 8.23412924e-01 1.04852601e-01]] cellpar = Cell([[2.866065473694139, 6.757202196152578e-17, 2.4754677861173144], [9.73376777576208e-18, 1.923636885616747, 5.277463895286596e-17], [-0.5888369216768577, 6.643458202457232e-17, 4.168827184484629]]) forces = [[-4.92262849e-26 -9.72120071e-09 -2.66730673e-25] [-4.91901101e-26 -9.72120071e-09 -2.66699428e-25] [ 4.92281430e-26 9.72120071e-09 2.66717518e-25] [ 4.91938262e-26 9.72120071e-09 2.66673119e-25] [-6.13326086e-09 -3.18296591e-09 3.56787947e-10] [ 6.13326086e-09 -3.18296591e-09 -3.56787947e-10] [-6.13326086e-09 -3.18296591e-09 3.56787947e-10] [ 6.13326086e-09 -3.18296591e-09 -3.56787947e-10] [ 6.13326086e-09 3.18296591e-09 -3.56787947e-10] [-6.13326086e-09 3.18296591e-09 3.56787947e-10] [ 6.13326086e-09 3.18296591e-09 -3.56787947e-10] [-6.13326086e-09 3.18296591e-09 3.56787947e-10] [-4.56567461e-09 -9.01257152e-10 -5.58030002e-09] [ 4.56567461e-09 -9.01257152e-10 5.58030002e-09] [-4.56567461e-09 -9.01257152e-10 -5.58030002e-09] [ 4.56567461e-09 -9.01257152e-10 5.58030002e-09] [ 4.56567461e-09 9.01257152e-10 5.58030002e-09] [-4.56567461e-09 9.01257152e-10 -5.58030002e-09] [ 4.56567461e-09 9.01257152e-10 5.58030002e-09] [-4.56567461e-09 9.01257152e-10 -5.58030002e-09]] stress = [-1.10802556e-09 -3.34940124e-09 2.98568030e-10 7.40470122e-27 -1.76670087e-09 4.80732229e-27] energy per atom = -19.483239443290472 =============================================== ==== 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 11:47:10 -53.388478 2.070553 BFGS: 1 11:47:10 -53.509715 2.056951 BFGS: 2 11:47:10 -53.675417 0.822838 BFGS: 3 11:47:10 -53.632532 2.068646 BFGS: 4 11:47:10 -53.687365 0.184231 BFGS: 5 11:47:10 -53.688904 0.180232 BFGS: 6 11:47:10 -53.715650 0.242101 BFGS: 7 11:47:10 -53.741970 0.392912 BFGS: 8 11:47:10 -53.768539 0.515795 BFGS: 9 11:47:10 -53.795380 0.627112 BFGS: 10 11:47:10 -53.822353 0.735807 BFGS: 11 11:47:10 -53.849323 0.845908 BFGS: 12 11:47:10 -53.876279 0.957714 BFGS: 13 11:47:10 -53.903208 1.071313 BFGS: 14 11:47:10 -53.930096 1.186777 BFGS: 15 11:47:10 -53.956932 1.304157 BFGS: 16 11:47:10 -53.983706 1.423492 BFGS: 17 11:47:10 -54.010410 1.544800 BFGS: 18 11:47:10 -54.037040 1.668079 BFGS: 19 11:47:10 -54.063594 1.793304 BFGS: 20 11:47:10 -54.090075 1.920428 BFGS: 21 11:47:10 -54.116492 2.049381 BFGS: 22 11:47:10 -54.142857 2.180071 BFGS: 23 11:47:10 -54.169186 2.312389 BFGS: 24 11:47:10 -54.195499 2.446219 BFGS: 25 11:47:10 -54.221815 2.581443 BFGS: 26 11:47:10 -54.248149 2.717964 BFGS: 27 11:47:10 -54.274577 2.854806 BFGS: 28 11:47:10 -54.301625 2.993395 BFGS: 29 11:47:10 -54.328898 3.133697 BFGS: 30 11:47:10 -54.356330 3.274529 BFGS: 31 11:47:10 -54.384049 3.416062 BFGS: 32 11:47:10 -54.412259 3.557913 BFGS: 33 11:47:11 -54.441034 3.699610 BFGS: 34 11:47:11 -54.470637 3.840246 BFGS: 35 11:47:11 -54.501444 3.978491 BFGS: 36 11:47:11 -54.534334 4.111376 BFGS: 37 11:47:11 -54.570385 4.237809 BFGS: 38 11:47:11 -54.610597 4.352872 BFGS: 39 11:47:11 -54.656678 4.449723 BFGS: 40 11:47:11 -54.710848 4.521517 BFGS: 41 11:47:11 -54.776894 4.556126 BFGS: 42 11:47:11 -54.858969 4.537476 BFGS: 43 11:47:11 -54.961688 4.448332 BFGS: 44 11:47:11 -55.089331 4.269191 BFGS: 45 11:47:11 -55.244642 3.989675 BFGS: 46 11:47:11 -55.424211 3.608777 BFGS: 47 11:47:11 -55.620800 3.142295 BFGS: 48 11:47:11 -55.823810 2.620978 BFGS: 49 11:47:11 -56.021509 2.090463 BFGS: 50 11:47:11 -56.209414 1.572826 BFGS: 51 11:47:11 -56.385699 1.084081 BFGS: 52 11:47:11 -56.550000 0.645502 BFGS: 53 11:47:11 -56.701833 0.660968 BFGS: 54 11:47:11 -56.843109 0.793711 BFGS: 55 11:47:11 -56.976069 1.036917 BFGS: 56 11:47:11 -57.102908 1.265890 BFGS: 57 11:47:11 -57.225583 1.481474 BFGS: 58 11:47:11 -57.345721 1.685173 BFGS: 59 11:47:11 -57.464611 1.878742 BFGS: 60 11:47:12 -57.583224 2.063978 BFGS: 61 11:47:12 -57.702244 2.242610 BFGS: 62 11:47:12 -57.821825 2.418763 BFGS: 63 11:47:12 -57.942060 2.596020 BFGS: 64 11:47:12 -58.063666 2.767888 BFGS: 65 11:47:12 -58.187989 2.941204 BFGS: 66 11:47:12 -58.316124 3.111905 BFGS: 67 11:47:12 -58.449048 3.274894 BFGS: 68 11:47:12 -58.587354 3.436006 BFGS: 69 11:47:12 -58.732287 3.593198 BFGS: 70 11:47:12 -58.885064 3.747728 BFGS: 71 11:47:12 -59.045949 3.898729 BFGS: 72 11:47:12 -59.215023 4.045422 BFGS: 73 11:47:12 -59.393393 4.188099 BFGS: 74 11:47:12 -59.583547 4.327197 BFGS: 75 11:47:12 -59.785519 4.463152 BFGS: 76 11:47:12 -60.000321 4.596419 BFGS: 77 11:47:12 -60.229249 4.727529 BFGS: 78 11:47:12 -60.473820 4.857544 BFGS: 79 11:47:12 -60.735707 4.986044 BFGS: 80 11:47:12 -61.016447 5.115477 BFGS: 81 11:47:12 -61.317863 5.243859 BFGS: 82 11:47:12 -61.642330 5.383582 BFGS: 83 11:47:12 -61.991189 5.514609 BFGS: 84 11:47:12 -62.367484 5.647658 BFGS: 85 11:47:12 -62.774113 5.783736 BFGS: 86 11:47:12 -63.214601 5.923620 BFGS: 87 11:47:12 -63.693249 6.068965 BFGS: 88 11:47:12 -64.215084 6.222907 BFGS: 89 11:47:12 -64.786098 6.383310 BFGS: 90 11:47:12 -65.411255 6.547147 BFGS: 91 11:47:12 -66.098605 6.719115 BFGS: 92 11:47:13 -66.855388 6.901731 BFGS: 93 11:47:13 -67.687975 7.091674 BFGS: 94 11:47:13 -68.600735 7.290653 BFGS: 95 11:47:13 -69.590144 7.497590 BFGS: 96 11:47:13 -70.636770 7.709981 BFGS: 97 11:47:13 -71.695467 7.923746 BFGS: 98 11:47:13 -72.656399 8.134164 BFGS: 99 11:47:13 -73.568537 8.347543 BFGS: 100 11:47:13 -74.430120 8.558373 BFGS: 101 11:47:13 -75.249333 8.768411 BFGS: 102 11:47:13 -76.038839 8.975705 BFGS: 103 11:47:13 -76.809657 9.176813 BFGS: 104 11:47:13 -77.568611 9.366672 BFGS: 105 11:47:13 -78.318389 9.538934 BFGS: 106 11:47:13 -79.058554 9.685987 BFGS: 107 11:47:13 -79.784781 9.794986 BFGS: 108 11:47:13 -80.491274 9.857913 BFGS: 109 11:47:13 -81.171754 9.876063 BFGS: 110 11:47:13 -81.821856 9.837617 BFGS: 111 11:47:13 -82.440000 9.741587 BFGS: 112 11:47:13 -83.031245 9.606920 BFGS: 113 11:47:13 -83.604117 9.455494 BFGS: 114 11:47:13 -84.167499 9.291906 BFGS: 115 11:47:13 -84.728940 9.119995 BFGS: 116 11:47:13 -85.292553 9.008865 BFGS: 117 11:47:13 -85.859598 9.086515 BFGS: 118 11:47:13 -86.429441 9.137851 BFGS: 119 11:47:13 -87.000931 9.166371 BFGS: 120 11:47:14 -87.571969 9.178788 BFGS: 121 11:47:14 -88.140339 9.169484 BFGS: 122 11:47:14 -88.703042 9.133914 BFGS: 123 11:47:14 -89.257393 9.064704 BFGS: 124 11:47:14 -89.801287 8.955505 BFGS: 125 11:47:14 -90.334755 8.799411 BFGS: 126 11:47:14 -90.858865 8.606141 BFGS: 127 11:47:14 -91.375665 8.373348 BFGS: 128 11:47:14 -91.887480 8.117989 BFGS: 129 11:47:14 -92.395084 7.853524 BFGS: 130 11:47:14 -92.898561 7.593792 BFGS: 131 11:47:14 -93.397904 7.355541 BFGS: 132 11:47:14 -93.892304 7.150567 BFGS: 133 11:47:14 -94.381281 6.985681 BFGS: 134 11:47:14 -94.864801 6.864186 BFGS: 135 11:47:14 -95.342698 6.783052 BFGS: 136 11:47:14 -95.815547 6.736468 BFGS: 137 11:47:14 -96.283838 6.719785 BFGS: 138 11:47:14 -96.748728 6.723091 BFGS: 139 11:47:14 -97.211134 6.739053 BFGS: 140 11:47:14 -97.672019 6.762374 BFGS: 141 11:47:14 -98.132031 6.786418 BFGS: 142 11:47:14 -98.591777 6.807911 BFGS: 143 11:47:14 -99.052894 6.824358 BFGS: 144 11:47:15 -99.513254 6.834133 BFGS: 145 11:47:15 -99.974931 6.834958 BFGS: 146 11:47:15 -100.437404 6.828030 BFGS: 147 11:47:15 -100.900932 6.811719 BFGS: 148 11:47:15 -101.365790 6.785362 BFGS: 149 11:47:15 -101.831929 6.750099 BFGS: 150 11:47:15 -102.299052 6.702063 BFGS: 151 11:47:15 -102.765408 6.778879 BFGS: 152 11:47:15 -103.232055 7.111291 BFGS: 153 11:47:15 -103.698396 7.464043 BFGS: 154 11:47:15 -104.164270 7.829777 BFGS: 155 11:47:15 -104.626350 8.203142 BFGS: 156 11:47:15 -105.083064 8.578005 BFGS: 157 11:47:15 -105.529519 8.949594 BFGS: 158 11:47:15 -105.961691 9.304628 BFGS: 159 11:47:15 -106.373162 9.635677 BFGS: 160 11:47:15 -106.763742 9.917500 BFGS: 161 11:47:15 -107.137388 10.137235 BFGS: 162 11:47:15 -107.499328 10.295648 BFGS: 163 11:47:15 -107.852505 10.408253 BFGS: 164 11:47:15 -108.195651 10.491799 BFGS: 165 11:47:16 -108.532221 10.554056 BFGS: 166 11:47:16 -108.862542 10.606611 BFGS: 167 11:47:16 -109.185378 10.653887 BFGS: 168 11:47:16 -109.505581 10.697995 BFGS: 169 11:47:16 -109.830791 10.724993 BFGS: 170 11:47:16 -110.160027 10.745574 BFGS: 171 11:47:16 -110.501900 10.751008 BFGS: 172 11:47:16 -110.865897 10.737504 BFGS: 173 11:47:16 -111.265809 10.698935 BFGS: 174 11:47:16 -111.713091 10.639177 BFGS: 175 11:47:16 -112.222330 10.557330 BFGS: 176 11:47:16 -112.810432 10.453773 BFGS: 177 11:47:16 -113.501507 10.323827 BFGS: 178 11:47:16 -114.313637 10.175510 BFGS: 179 11:47:16 -115.202198 10.016244 BFGS: 180 11:47:16 -116.066366 9.872500 BFGS: 181 11:47:16 -116.907703 9.737558 BFGS: 182 11:47:17 -117.729291 9.614003 BFGS: 183 11:47:17 -118.537190 9.498416 BFGS: 184 11:47:17 -119.335689 9.387128 BFGS: 185 11:47:17 -120.130819 9.281611 BFGS: 186 11:47:17 -120.928998 9.179439 BFGS: 187 11:47:17 -121.736313 9.079753 BFGS: 188 11:47:17 -122.553668 8.984273 BFGS: 189 11:47:17 -123.379277 8.893824 BFGS: 190 11:47:17 -124.213846 8.804726 BFGS: 191 11:47:17 -125.062960 8.722518 BFGS: 192 11:47:17 -125.926131 8.645450 BFGS: 193 11:47:17 -126.807294 8.572559 BFGS: 194 11:47:17 -127.707077 8.504300 BFGS: 195 11:47:17 -128.627659 8.441903 BFGS: 196 11:47:17 -129.572665 8.381058 BFGS: 197 11:47:18 -130.543142 8.324065 BFGS: 198 11:47:18 -131.539843 8.268972 BFGS: 199 11:47:18 -132.564229 8.221106 BFGS: 200 11:47:18 -133.618367 8.176359 BFGS: 201 11:47:18 -134.708459 8.134291 BFGS: 202 11:47:18 -135.834907 8.349274 BFGS: 203 11:47:18 -136.994213 8.656212 BFGS: 204 11:47:18 -138.186427 8.963219 BFGS: 205 11:47:18 -139.416893 9.279178 BFGS: 206 11:47:18 -140.681612 9.600733 BFGS: 207 11:47:18 -141.981284 9.931434 BFGS: 208 11:47:18 -143.316775 10.269977 BFGS: 209 11:47:18 -144.688237 10.613324 BFGS: 210 11:47:18 -146.092387 10.956895 BFGS: 211 11:47:19 -147.532183 11.316531 BFGS: 212 11:47:19 -149.007200 11.674706 BFGS: 213 11:47:19 -150.512596 12.026534 BFGS: 214 11:47:19 -152.052103 12.410638 BFGS: 215 11:47:19 -153.622779 12.759264 BFGS: 216 11:47:19 -155.224417 13.106746 BFGS: 217 11:47:19 -156.854294 13.452114 BFGS: 218 11:47:19 -158.509424 13.783963 BFGS: 219 11:47:19 -160.185111 14.112103 BFGS: 220 11:47:19 -161.878988 14.412561 BFGS: 221 11:47:19 -163.592273 14.700653 BFGS: 222 11:47:19 -165.315366 14.956892 BFGS: 223 11:47:20 -167.041968 15.180148 BFGS: 224 11:47:20 -168.769341 15.371997 BFGS: 225 11:47:20 -170.493102 15.509687 BFGS: 226 11:47:20 -172.206233 15.599727 BFGS: 227 11:47:20 -173.908157 15.637925 BFGS: 228 11:47:20 -175.486853 15.622836 BFGS: 229 11:47:20 -176.838154 15.548623 BFGS: 230 11:47:20 -177.922971 15.442895 BFGS: 231 11:47:20 -179.421982 15.233621 BFGS: 232 11:47:20 -180.700461 14.891675 BFGS: 233 11:47:21 -181.917556 14.462841 BFGS: 234 11:47:21 -183.118945 13.948837 BFGS: 235 11:47:21 -184.293760 13.354896 BFGS: 236 11:47:21 -185.459733 12.698163 BFGS: 237 11:47:21 -186.619269 11.979987 BFGS: 238 11:47:21 -187.760890 11.594989 BFGS: 239 11:47:21 -188.903985 11.665094 BFGS: 240 11:47:21 -190.043806 11.756136 BFGS: 241 11:47:21 -191.182630 11.871930 BFGS: 242 11:47:21 -192.328316 12.016837 BFGS: 243 11:47:21 -193.479952 12.191962 BFGS: 244 11:47:22 -194.654703 12.397565 BFGS: 245 11:47:22 -195.849582 12.635696 BFGS: 246 11:47:22 -197.076898 12.919230 BFGS: 247 11:47:22 -198.349049 13.230359 BFGS: 248 11:47:22 -199.671027 13.578006 BFGS: 249 11:47:22 -200.990441 13.942036 BFGS: 250 11:47:22 -202.261249 14.306814 BFGS: 251 11:47:22 -203.435228 14.644858 BFGS: 252 11:47:22 -204.271996 14.796117 BFGS: 253 11:47:22 -205.326325 15.027080 BFGS: 254 11:47:23 -206.521599 15.351506 BFGS: 255 11:47:23 -207.619553 15.581834 BFGS: 256 11:47:23 -208.903515 15.904510 BFGS: 257 11:47:23 -210.462416 16.146561 BFGS: 258 11:47:23 -212.065247 16.323152 BFGS: 259 11:47:23 -213.771018 16.706618 BFGS: 260 11:47:23 -215.685856 17.067139 BFGS: 261 11:47:23 -217.810124 17.444109 BFGS: 262 11:47:23 -220.117146 17.821218 BFGS: 263 11:47:24 -222.573418 18.202791 BFGS: 264 11:47:24 -225.142968 18.568041 BFGS: 265 11:47:24 -227.787530 18.910104 BFGS: 266 11:47:24 -230.459792 19.248076 BFGS: 267 11:47:24 -233.067882 19.546403 BFGS: 268 11:47:24 -235.511476 19.802221 BFGS: 269 11:47:24 -237.779902 19.998449 BFGS: 270 11:47:24 -239.831234 20.143866 BFGS: 271 11:47:24 -241.734061 20.259601 BFGS: 272 11:47:24 -243.529195 20.347553 BFGS: 273 11:47:25 -245.243459 20.409071 BFGS: 274 11:47:25 -246.896647 20.456278 BFGS: 275 11:47:25 -248.501420 20.480315 BFGS: 276 11:47:25 -250.070800 20.463247 BFGS: 277 11:47:25 -251.621957 20.422400 BFGS: 278 11:47:25 -253.168262 20.372366 BFGS: 279 11:47:25 -254.710184 20.290258 BFGS: 280 11:47:25 -256.243402 20.189997 BFGS: 281 11:47:26 -257.769351 20.078744 BFGS: 282 11:47:26 -259.288766 19.942179 BFGS: 283 11:47:26 -260.810105 19.841520 BFGS: 284 11:47:26 -262.316328 19.676270 BFGS: 285 11:47:26 -263.834013 19.508335 BFGS: 286 11:47:26 -265.357605 19.324960 BFGS: 287 11:47:26 -266.891165 19.134370 BFGS: 288 11:47:26 -268.433858 18.958393 BFGS: 289 11:47:27 -269.982572 18.750131 BFGS: 290 11:47:27 -271.546353 18.548884 BFGS: 291 11:47:27 -273.121858 18.333491 BFGS: 292 11:47:27 -274.718947 18.121303 BFGS: 293 11:47:27 -276.332305 17.916064 BFGS: 294 11:47:27 -277.958166 17.701132 BFGS: 295 11:47:27 -279.608659 17.484344 BFGS: 296 11:47:27 -281.281558 17.277318 BFGS: 297 11:47:28 -282.969900 17.045609 BFGS: 298 11:47:28 -284.693345 16.819874 BFGS: 299 11:47:28 -286.425045 16.615831 BFGS: 300 11:47:28 -288.152188 16.373384 BFGS: 301 11:47:28 -289.922101 16.152012 BFGS: 302 11:47:28 -291.696667 15.913181 BFGS: 303 11:47:28 -293.486905 15.696014 BFGS: 304 11:47:28 -295.263652 15.426530 BFGS: 305 11:47:29 -297.084388 15.158957 BFGS: 306 11:47:29 -298.905191 14.837940 BFGS: 307 11:47:29 -300.761226 14.510509 BFGS: 308 11:47:29 -302.628910 14.137783 BFGS: 309 11:47:29 -304.520300 13.796547 BFGS: 310 11:47:29 -306.454352 14.092521 BFGS: 311 11:47:29 -308.415940 14.744670 BFGS: 312 11:47:30 -310.394659 15.390937 BFGS: 313 11:47:30 -312.407721 16.026276 BFGS: 314 11:47:30 -314.382826 16.636290 BFGS: 315 11:47:30 -316.402054 17.233405 BFGS: 316 11:47:30 -318.315445 17.781091 BFGS: 317 11:47:30 -320.301368 18.297769 BFGS: 318 11:47:30 -322.119548 18.744959 BFGS: 319 11:47:31 -324.104882 19.161974 BFGS: 320 11:47:31 -325.762325 19.477701 BFGS: 321 11:47:31 -327.713745 19.785574 BFGS: 322 11:47:31 -329.212450 19.949901 BFGS: 323 11:47:31 -330.951530 20.157997 BFGS: 324 11:47:31 -332.369282 20.182165 BFGS: 325 11:47:32 -333.920806 20.279990 BFGS: 326 11:47:32 -335.289931 21.851790 BFGS: 327 11:47:32 -336.450900 24.091644 BFGS: 328 11:47:32 -337.462635 25.910216 BFGS: 329 11:47:32 -338.388294 27.512195 BFGS: 330 11:47:32 -339.250922 28.858432 BFGS: 331 11:47:33 -340.080108 30.085612 BFGS: 332 11:47:33 -340.883296 31.130309 BFGS: 333 11:47:33 -341.681492 32.098716 BFGS: 334 11:47:33 -342.475663 32.916849 BFGS: 335 11:47:33 -343.293196 33.696301 BFGS: 336 11:47:33 -344.140213 34.320207 BFGS: 337 11:47:33 -345.040188 34.953194 BFGS: 338 11:47:34 -345.966840 35.369560 BFGS: 339 11:47:34 -346.954115 35.818118 BFGS: 340 11:47:34 -347.958074 36.000664 BFGS: 341 11:47:34 -349.025546 36.181140 BFGS: 342 11:47:34 -350.108292 36.059807 BFGS: 343 11:47:34 -351.260766 35.869128 BFGS: 344 11:47:34 -352.440584 35.370524 BFGS: 345 11:47:35 -353.712007 34.676019 BFGS: 346 11:47:35 -355.043741 33.589629 BFGS: 347 11:47:35 -356.523076 32.122432 BFGS: 348 11:47:35 -358.111290 30.066867 BFGS: 349 11:47:35 -359.976102 27.212750 BFGS: 350 11:47:35 -361.679697 24.908091 BFGS: 351 11:47:35 -363.236040 22.479069 BFGS: 352 11:47:36 -364.599164 19.547800 BFGS: 353 11:47:36 -365.814644 16.771497 BFGS: 354 11:47:36 -366.976562 13.959386 BFGS: 355 11:47:36 -368.084997 13.519087 BFGS: 356 11:47:36 -369.166274 13.547530 BFGS: 357 11:47:36 -370.219894 13.626559 BFGS: 358 11:47:36 -371.246408 13.711606 BFGS: 359 11:47:37 -372.255692 13.793927 BFGS: 360 11:47:37 -373.250909 13.856369 BFGS: 361 11:47:37 -374.226970 13.892987 BFGS: 362 11:47:37 -375.184063 13.897392 BFGS: 363 11:47:37 -376.117047 13.867220 BFGS: 364 11:47:37 -377.029850 13.791097 BFGS: 365 11:47:38 -377.924495 13.663222 BFGS: 366 11:47:38 -378.800124 13.476724 BFGS: 367 11:47:38 -379.654455 13.227952 BFGS: 368 11:47:38 -380.489770 12.906009 BFGS: 369 11:47:38 -381.302988 12.505508 BFGS: 370 11:47:38 -382.096422 12.008751 BFGS: 371 11:47:38 -382.868048 11.401800 BFGS: 372 11:47:39 -383.615574 10.666035 BFGS: 373 11:47:39 -384.339621 9.762172 BFGS: 374 11:47:39 -385.044898 8.638384 BFGS: 375 11:47:39 -385.728647 7.615606 BFGS: 376 11:47:39 -386.431728 7.373937 BFGS: 377 11:47:39 -386.959829 7.409775 BFGS: 378 11:47:39 -387.460370 7.070346 BFGS: 379 11:47:40 -387.797223 6.539831 BFGS: 380 11:47:40 -388.071920 5.912754 BFGS: 381 11:47:40 -388.303218 5.139563 BFGS: 382 11:47:40 -388.494983 4.205228 BFGS: 383 11:47:40 -388.645416 3.112007 BFGS: 384 11:47:40 -388.753318 2.872208 BFGS: 385 11:47:40 -388.816943 2.776150 BFGS: 386 11:47:41 -388.838689 2.646383 BFGS: 387 11:47:41 -388.855762 2.482933 BFGS: 388 11:47:41 -388.877765 2.242344 BFGS: 389 11:47:41 -388.895909 1.976576 BFGS: 390 11:47:41 -388.926520 1.575372 BFGS: 391 11:47:41 -388.958364 1.166863 BFGS: 392 11:47:41 -388.979736 1.100775 BFGS: 393 11:47:42 -388.986925 0.934288 BFGS: 394 11:47:42 -388.991762 0.805334 BFGS: 395 11:47:42 -388.997016 0.890641 BFGS: 396 11:47:42 -389.006243 0.961648 BFGS: 397 11:47:42 -389.020968 1.012643 BFGS: 398 11:47:42 -389.044359 1.009602 BFGS: 399 11:47:42 -389.071979 0.879886 BFGS: 400 11:47:43 -389.096674 0.760970 BFGS: 401 11:47:43 -389.112071 0.456483 BFGS: 402 11:47:43 -389.119388 0.433345 BFGS: 403 11:47:43 -389.122532 0.326004 BFGS: 404 11:47:43 -389.123542 0.233407 BFGS: 405 11:47:43 -389.123726 0.212116 BFGS: 406 11:47:44 -389.123754 0.206219 BFGS: 407 11:47:44 -389.123759 0.199900 BFGS: 408 11:47:44 -389.123762 0.195162 BFGS: 409 11:47:44 -389.123769 0.188501 BFGS: 410 11:47:44 -389.123786 0.179057 BFGS: 411 11:47:44 -389.123831 0.165999 BFGS: 412 11:47:44 -389.123945 0.163724 BFGS: 413 11:47:45 -389.124247 0.159224 BFGS: 414 11:47:45 -389.125041 0.231323 BFGS: 415 11:47:45 -389.127212 0.371761 BFGS: 416 11:47:45 -389.133495 0.628719 BFGS: 417 11:47:45 -389.153208 1.106853 BFGS: 418 11:47:45 -389.174439 2.107382 BFGS: 419 11:47:45 -389.226812 1.932791 BFGS: 420 11:47:46 -389.367571 1.936384 BFGS: 421 11:47:46 -389.511880 1.414572 BFGS: 422 11:47:46 -389.607207 0.905483 BFGS: 423 11:47:46 -389.624823 0.752685 BFGS: 424 11:47:46 -389.641235 0.304471 BFGS: 425 11:47:46 -389.648641 0.279942 BFGS: 426 11:47:46 -389.659687 0.289102 BFGS: 427 11:47:47 -389.663526 0.179198 BFGS: 428 11:47:47 -389.664596 0.057203 BFGS: 429 11:47:47 -389.664748 0.022527 BFGS: 430 11:47:47 -389.664783 0.010761 BFGS: 431 11:47:47 -389.664788 0.005086 BFGS: 432 11:47:47 -389.664789 0.001174 BFGS: 433 11:47:48 -389.664789 0.000573 BFGS: 434 11:47:48 -389.664789 0.000176 BFGS: 435 11:47:48 -389.664789 0.000049 BFGS: 436 11:47:48 -389.664789 0.000007 BFGS: 437 11:47:48 -389.664789 0.000002 BFGS: 438 11:47:48 -389.664789 0.000000 BFGS: 439 11:47:48 -389.664789 0.000000 BFGS: 440 11:47:49 -389.664789 0.000000 BFGS: 441 11:47:49 -389.664789 0.000000 Minimization converged after 441 steps. Maximum force component: 8.265597567258838e-09 eV/Angstrom Maximum stress component: 2.234757510495591e-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 = [[5.71118528e-17 3.19239296e-01 2.50000000e-01] [5.00000000e-01 8.19239296e-01 2.50000000e-01] [1.00000000e+00 6.80760704e-01 7.50000000e-01] [5.00000000e-01 1.80760704e-01 7.50000000e-01] [7.72842991e-01 6.76587076e-01 8.95147399e-01] [2.27157009e-01 6.76587076e-01 6.04852601e-01] [2.72842991e-01 1.76587076e-01 8.95147399e-01] [7.27157009e-01 1.76587076e-01 6.04852601e-01] [2.27157009e-01 3.23412924e-01 1.04852601e-01] [7.72842991e-01 3.23412924e-01 3.95147399e-01] [7.27157009e-01 8.23412924e-01 1.04852601e-01] [2.72842991e-01 8.23412924e-01 3.95147399e-01] [4.04220711e-01 3.09880525e-01 4.03085779e-01] [5.95779289e-01 3.09880525e-01 9.69142213e-02] [9.04220711e-01 8.09880525e-01 4.03085779e-01] [9.57792892e-02 8.09880525e-01 9.69142213e-02] [5.95779289e-01 6.90119475e-01 5.96914221e-01] [4.04220711e-01 6.90119475e-01 9.03085779e-01] [9.57792892e-02 1.90119475e-01 5.96914221e-01] [9.04220711e-01 1.90119475e-01 9.03085779e-01]] cellpar = Cell([[3.7870005610410846, -9.733768479188525e-18, 0.02998015943291824], [1.804911351793141e-17, 1.9236368856431358, 1.4011417795169262e-18], [-2.3072964015424313, 1.2290283175722716e-17, 3.5216803275381676]]) forces = [[ 7.69650634e-26 8.20200003e-09 5.96307373e-27] [ 7.69630057e-26 8.20200003e-09 5.92954714e-27] [-7.69577828e-26 -8.20200003e-09 -5.97418619e-27] [-7.69650634e-26 -8.20200003e-09 -5.96307373e-27] [-3.96945284e-09 7.44295891e-10 8.26559757e-09] [ 3.96945284e-09 7.44295891e-10 -8.26559757e-09] [-3.96945284e-09 7.44295891e-10 8.26559757e-09] [ 3.96945284e-09 7.44295891e-10 -8.26559757e-09] [ 3.96945284e-09 -7.44295891e-10 -8.26559757e-09] [-3.96945284e-09 -7.44295891e-10 8.26559757e-09] [ 3.96945284e-09 -7.44295891e-10 -8.26559757e-09] [-3.96945284e-09 -7.44295891e-10 8.26559757e-09] [-2.24895883e-10 -3.98837621e-09 6.84351841e-09] [ 2.24895883e-10 -3.98837621e-09 -6.84351841e-09] [-2.24895883e-10 -3.98837621e-09 6.84351841e-09] [ 2.24895883e-10 -3.98837621e-09 -6.84351841e-09] [ 2.24895883e-10 3.98837621e-09 -6.84351841e-09] [-2.24895883e-10 3.98837621e-09 6.84351841e-09] [ 2.24895883e-10 3.98837621e-09 -6.84351841e-09] [-2.24895883e-10 3.98837621e-09 6.84351841e-09]] stress = [ 4.51728827e-10 1.01951085e-09 -1.70784146e-11 -2.02619087e-26 2.23475751e-09 2.39491867e-27] energy per atom = -19.48323944329062 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0