element(s): ['B', 'C'] AFLOW prototype label: A4B_hR15_166_2h_ac Parameter names: ['a', 'c/a', 'x2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.644043', '2.144954', '0.11019118', '0.69353234', '0.1914352', '0.50606926', '0.82964171'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'C', 'C'] representative atom coordinates = [[0.16736571 0.83263429 0.52616663] [0.89214252 0.10785748 0.61392674] [0. 0. 0. ] [0. 0. 0.11019118]] spacegroup = 166 cell = [[5.644, 0, 0], [-2.822, 4.8878473789594, 0], [0, 0, 12.1062]] ========================================= Step Time Energy fmax BFGS: 0 15:48:29 -450.770352 151.843117 BFGS: 1 15:48:29 -484.531703 75.425149 BFGS: 2 15:48:29 -498.378565 60.747131 BFGS: 3 15:48:29 -504.436797 50.737165 BFGS: 4 15:48:29 -508.478598 44.561641 BFGS: 5 15:48:29 -511.610804 40.168497 BFGS: 6 15:48:29 -514.246889 36.800636 BFGS: 7 15:48:29 -516.569998 34.054936 BFGS: 8 15:48:29 -518.687323 31.773805 BFGS: 9 15:48:29 -520.653027 29.797362 BFGS: 10 15:48:29 -522.509901 28.093569 BFGS: 11 15:48:30 -524.278639 26.585198 BFGS: 12 15:48:30 -525.982614 25.236727 BFGS: 13 15:48:30 -527.629430 24.014116 BFGS: 14 15:48:30 -529.229995 22.919504 BFGS: 15 15:48:30 -530.790127 21.915550 BFGS: 16 15:48:30 -532.316216 21.003778 BFGS: 17 15:48:30 -533.792971 20.169955 BFGS: 18 15:48:30 -535.219838 19.417183 BFGS: 19 15:48:31 -536.602192 18.724895 BFGS: 20 15:48:31 -537.941100 18.094772 BFGS: 21 15:48:31 -539.240111 17.511455 BFGS: 22 15:48:31 -540.499920 16.977094 BFGS: 23 15:48:31 -541.723087 16.479130 BFGS: 24 15:48:31 -542.910507 16.021536 BFGS: 25 15:48:31 -544.066091 15.590542 BFGS: 26 15:48:31 -545.187392 15.194104 BFGS: 27 15:48:31 -546.276503 14.816592 BFGS: 28 15:48:31 -547.332851 14.469794 BFGS: 29 15:48:31 -548.358899 14.130684 BFGS: 30 15:48:31 -549.354564 13.823892 BFGS: 31 15:48:32 -550.321165 13.525007 BFGS: 32 15:48:32 -551.257360 13.254110 BFGS: 33 15:48:33 -552.166284 12.981603 BFGS: 34 15:48:33 -553.045769 12.740832 BFGS: 35 15:48:34 -553.899642 12.489781 BFGS: 36 15:48:34 -554.724592 12.274878 BFGS: 37 15:48:35 -555.525169 12.043488 BFGS: 38 15:48:36 -556.299171 11.858669 BFGS: 39 15:48:36 -557.048547 11.648957 BFGS: 40 15:48:36 -557.773530 11.463876 BFGS: 41 15:48:37 -558.475178 11.274282 BFGS: 42 15:48:38 -559.153070 11.099138 BFGS: 43 15:48:38 -559.809366 10.924256 BFGS: 44 15:48:39 -560.444032 10.757906 BFGS: 45 15:48:39 -561.059782 10.596567 BFGS: 46 15:48:39 -561.656547 10.460370 BFGS: 47 15:48:40 -562.234196 10.304640 BFGS: 48 15:48:40 -562.792596 10.162370 BFGS: 49 15:48:40 -563.333207 10.013025 BFGS: 50 15:48:41 -563.855877 9.882264 BFGS: 51 15:48:41 -564.362366 9.735019 BFGS: 52 15:48:41 -564.852116 9.618500 BFGS: 53 15:48:42 -565.327536 9.471958 BFGS: 54 15:48:42 -565.787670 9.363961 BFGS: 55 15:48:42 -566.234557 9.229219 BFGS: 56 15:48:43 -566.667658 9.118863 BFGS: 57 15:48:43 -567.088277 8.999198 BFGS: 58 15:48:43 -567.496788 8.888284 BFGS: 59 15:48:44 -567.893322 8.777601 BFGS: 60 15:48:44 -568.278757 8.669918 BFGS: 61 15:48:44 -568.653439 8.566460 BFGS: 62 15:48:45 -569.018185 8.462295 BFGS: 63 15:48:45 -569.373256 8.365771 BFGS: 64 15:48:45 -569.719543 8.264926 BFGS: 65 15:48:46 -570.057140 8.175231 BFGS: 66 15:48:46 -570.387166 8.077950 BFGS: 67 15:48:46 -570.710042 7.994280 BFGS: 68 15:48:46 -571.025890 7.903501 BFGS: 69 15:48:47 -571.335066 7.823610 BFGS: 70 15:48:47 -571.638162 7.739136 BFGS: 71 15:48:47 -571.935308 7.662295 BFGS: 72 15:48:47 -572.227128 7.583821 BFGS: 73 15:48:47 -572.513893 7.510477 BFGS: 74 15:48:47 -572.796126 7.436645 BFGS: 75 15:48:47 -573.074121 7.383927 BFGS: 76 15:48:48 -573.348303 7.315200 BFGS: 77 15:48:48 -573.618573 7.250922 BFGS: 78 15:48:48 -573.885374 7.187090 BFGS: 79 15:48:48 -574.148841 7.126858 BFGS: 80 15:48:48 -574.409332 7.067647 BFGS: 81 15:48:48 -574.666996 7.011573 BFGS: 82 15:48:48 -574.922569 6.956796 BFGS: 83 15:48:48 -575.175985 6.903816 BFGS: 84 15:48:49 -575.426980 6.855280 BFGS: 85 15:48:49 -575.676373 6.807307 BFGS: 86 15:48:49 -575.923854 6.762170 BFGS: 87 15:48:49 -576.169849 6.719880 BFGS: 88 15:48:49 -576.414354 6.677373 BFGS: 89 15:48:50 -576.657522 6.640360 BFGS: 90 15:48:50 -576.899625 6.600929 BFGS: 91 15:48:50 -577.140571 6.568266 BFGS: 92 15:48:50 -577.380760 6.533073 BFGS: 93 15:48:50 -577.620042 6.503590 BFGS: 94 15:48:50 -577.858771 6.473164 BFGS: 95 15:48:50 -578.096871 6.446737 BFGS: 96 15:48:50 -578.334586 6.420756 BFGS: 97 15:48:50 -578.571915 6.397676 BFGS: 98 15:48:50 -578.809283 6.364015 BFGS: 99 15:48:50 -579.046486 6.344509 BFGS: 100 15:48:50 -579.283514 6.327522 BFGS: 101 15:48:50 -579.520576 6.311869 BFGS: 102 15:48:51 -579.757640 6.298220 BFGS: 103 15:48:51 -579.994842 6.286235 BFGS: 104 15:48:51 -580.232182 6.276084 BFGS: 105 15:48:51 -580.469744 6.267737 BFGS: 106 15:48:51 -580.707504 6.261263 BFGS: 107 15:48:52 -580.945681 6.256500 BFGS: 108 15:48:52 -581.184368 6.253164 BFGS: 109 15:48:52 -581.423752 6.251168 BFGS: 110 15:48:53 -581.663910 6.250296 BFGS: 111 15:48:53 -581.905019 6.250496 BFGS: 112 15:48:53 -582.147154 6.251563 BFGS: 113 15:48:53 -582.390482 6.253503 BFGS: 114 15:48:54 -582.635206 6.256080 BFGS: 115 15:48:54 -582.881780 6.259131 BFGS: 116 15:48:54 -583.129685 6.262608 BFGS: 117 15:48:55 -583.379406 6.266746 BFGS: 118 15:48:55 -583.630688 6.271095 BFGS: 119 15:48:55 -583.884005 6.276146 BFGS: 120 15:48:56 -584.139087 6.281066 BFGS: 121 15:48:56 -584.396444 6.286936 BFGS: 122 15:48:56 -584.655726 6.292071 BFGS: 123 15:48:56 -584.917585 6.298889 BFGS: 124 15:48:57 -585.181413 6.303384 BFGS: 125 15:48:57 -585.448518 6.312946 BFGS: 126 15:48:57 -585.683343 6.366521 BFGS: 127 15:48:57 -585.961799 6.364689 BFGS: 128 15:48:57 -586.235567 6.372219 BFGS: 129 15:48:58 -586.518282 6.386984 BFGS: 130 15:48:58 -586.799273 6.394349 BFGS: 131 15:48:58 -587.094629 6.378196 BFGS: 132 15:48:58 -587.387831 6.368702 BFGS: 133 15:48:58 -587.679164 6.376254 BFGS: 134 15:48:58 -587.975700 6.378610 BFGS: 135 15:48:58 -588.274017 6.384071 BFGS: 136 15:48:58 -588.577135 6.387962 BFGS: 137 15:48:58 -588.882194 6.393804 BFGS: 138 15:48:58 -589.192497 6.398522 BFGS: 139 15:48:58 -589.504507 6.405076 BFGS: 140 15:48:58 -589.823653 6.409779 BFGS: 141 15:48:58 -590.140003 6.418573 BFGS: 142 15:48:58 -590.402369 6.438635 BFGS: 143 15:48:59 -590.741110 6.438879 BFGS: 144 15:48:59 -591.072833 6.446429 BFGS: 145 15:48:59 -591.414144 6.450767 BFGS: 146 15:48:59 -591.755921 6.457691 BFGS: 147 15:48:59 -592.104570 6.464503 BFGS: 148 15:48:59 -592.455243 6.472050 BFGS: 149 15:48:59 -592.812194 6.480829 BFGS: 150 15:48:59 -593.171683 6.489420 BFGS: 151 15:48:59 -593.537534 6.500094 BFGS: 152 15:48:59 -593.905918 6.509844 BFGS: 153 15:49:00 -594.281514 6.522602 BFGS: 154 15:49:00 -594.659856 6.532976 BFGS: 155 15:49:00 -595.046319 6.549246 BFGS: 156 15:49:00 -595.432219 6.557413 BFGS: 157 15:49:00 -595.839569 6.582011 BFGS: 158 15:49:00 -596.240839 6.608705 BFGS: 159 15:49:00 -596.643250 6.622852 BFGS: 160 15:49:00 -597.058925 6.639568 BFGS: 161 15:49:00 -597.102271 6.919597 BFGS: 162 15:49:01 -597.595096 6.568895 BFGS: 163 15:49:01 -598.078180 6.574821 BFGS: 164 15:49:01 -598.584266 6.580760 BFGS: 165 15:49:01 -598.901382 6.503142 BFGS: 166 15:49:01 -599.654897 6.530520 BFGS: 167 15:49:01 -600.237614 6.488129 BFGS: 168 15:49:01 -600.768456 6.445934 BFGS: 169 15:49:01 -601.280845 6.399475 BFGS: 170 15:49:01 -601.786982 6.357778 BFGS: 171 15:49:01 -602.292009 6.320748 BFGS: 172 15:49:01 -602.798045 6.417343 BFGS: 173 15:49:01 -603.305863 6.615750 BFGS: 174 15:49:01 -603.815385 6.811987 BFGS: 175 15:49:02 -604.322181 7.004911 BFGS: 176 15:49:02 -604.836234 7.184556 BFGS: 177 15:49:02 -605.363705 7.363590 BFGS: 178 15:49:02 -605.907558 7.536103 BFGS: 179 15:49:02 -606.467593 7.705031 BFGS: 180 15:49:02 -607.042560 7.869966 BFGS: 181 15:49:02 -607.630856 8.032231 BFGS: 182 15:49:02 -608.231133 8.194258 BFGS: 183 15:49:02 -608.842224 8.352604 BFGS: 184 15:49:02 -609.463574 8.508263 BFGS: 185 15:49:02 -610.094809 8.665246 BFGS: 186 15:49:02 -610.735285 8.821046 BFGS: 187 15:49:03 -611.384877 8.976644 BFGS: 188 15:49:03 -612.044111 9.143072 BFGS: 189 15:49:03 -612.712869 9.310475 BFGS: 190 15:49:03 -613.391536 9.466976 BFGS: 191 15:49:03 -614.079568 9.623500 BFGS: 192 15:49:03 -614.777361 9.779946 BFGS: 193 15:49:03 -615.485152 9.937259 BFGS: 194 15:49:03 -616.203244 10.095143 BFGS: 195 15:49:03 -616.931946 10.253863 BFGS: 196 15:49:03 -617.671593 10.413422 BFGS: 197 15:49:03 -618.422532 10.573940 BFGS: 198 15:49:03 -619.185132 10.735478 BFGS: 199 15:49:03 -619.959776 10.898119 BFGS: 200 15:49:04 -620.746864 11.061935 BFGS: 201 15:49:04 -621.546814 11.226998 BFGS: 202 15:49:04 -622.360065 11.393378 BFGS: 203 15:49:04 -623.187157 11.564782 BFGS: 204 15:49:04 -624.028281 11.733567 BFGS: 205 15:49:04 -624.884555 11.910921 BFGS: 206 15:49:04 -625.756364 12.082059 BFGS: 207 15:49:04 -626.644068 12.255871 BFGS: 208 15:49:04 -627.548154 12.431580 BFGS: 209 15:49:04 -628.469258 12.609003 BFGS: 210 15:49:04 -629.408044 12.788298 BFGS: 211 15:49:05 -630.365219 12.969478 BFGS: 212 15:49:05 -631.341530 13.152623 BFGS: 213 15:49:05 -632.337772 13.337776 BFGS: 214 15:49:05 -633.354790 13.524996 BFGS: 215 15:49:05 -634.393488 13.714328 BFGS: 216 15:49:05 -635.455403 13.920353 BFGS: 217 15:49:05 -636.542570 14.115611 BFGS: 218 15:49:05 -637.654315 14.312657 BFGS: 219 15:49:05 -638.792014 14.511254 BFGS: 220 15:49:05 -639.956958 14.712319 BFGS: 221 15:49:05 -641.150543 14.915501 BFGS: 222 15:49:05 -642.374239 15.121024 BFGS: 223 15:49:06 -643.629937 15.341957 BFGS: 224 15:49:06 -644.919377 15.551143 BFGS: 225 15:49:06 -646.244055 15.763203 BFGS: 226 15:49:06 -647.605781 15.977547 BFGS: 227 15:49:06 -649.006521 16.193896 BFGS: 228 15:49:06 -650.448334 16.412126 BFGS: 229 15:49:06 -651.933355 16.632018 BFGS: 230 15:49:06 -653.463769 16.853339 BFGS: 231 15:49:06 -655.041784 17.075789 BFGS: 232 15:49:06 -656.670616 17.312238 BFGS: 233 15:49:06 -658.349842 17.535698 BFGS: 234 15:49:06 -660.083267 17.758931 BFGS: 235 15:49:06 -661.872630 17.981539 BFGS: 236 15:49:06 -663.719394 18.202893 BFGS: 237 15:49:06 -665.625866 18.435959 BFGS: 238 15:49:07 -667.592955 18.655600 BFGS: 239 15:49:07 -669.620431 18.869240 BFGS: 240 15:49:07 -671.706157 19.077835 BFGS: 241 15:49:07 -673.848757 19.280346 BFGS: 242 15:49:07 -676.044908 19.475976 BFGS: 243 15:49:07 -678.290468 19.663428 BFGS: 244 15:49:07 -680.579660 19.841636 BFGS: 245 15:49:08 -682.905038 20.009336 BFGS: 246 15:49:08 -685.257230 20.165480 BFGS: 247 15:49:08 -687.624930 20.309034 BFGS: 248 15:49:08 -689.994839 20.439241 BFGS: 249 15:49:08 -692.351705 20.555548 BFGS: 250 15:49:09 -694.677394 20.661019 BFGS: 251 15:49:09 -696.902122 20.742374 BFGS: 252 15:49:09 -699.080928 20.813694 BFGS: 253 15:49:09 -701.213475 20.896344 BFGS: 254 15:49:09 -703.300428 20.955092 BFGS: 255 15:49:09 -705.344231 21.009072 BFGS: 256 15:49:10 -707.347282 21.085403 BFGS: 257 15:49:10 -709.318206 21.139171 BFGS: 258 15:49:10 -711.257663 21.183238 BFGS: 259 15:49:10 -713.165289 21.225678 BFGS: 260 15:49:10 -715.044414 21.265920 BFGS: 261 15:49:10 -716.897629 21.316883 BFGS: 262 15:49:10 -718.729029 21.370606 BFGS: 263 15:49:10 -720.540129 21.406536 BFGS: 264 15:49:10 -722.332782 21.441309 BFGS: 265 15:49:10 -724.108569 21.475110 BFGS: 266 15:49:10 -725.869153 21.507543 BFGS: 267 15:49:11 -727.615880 21.538580 BFGS: 268 15:49:11 -729.349975 21.568013 BFGS: 269 15:49:11 -731.072462 21.595699 BFGS: 270 15:49:11 -732.784219 21.621429 BFGS: 271 15:49:11 -734.485974 21.644993 BFGS: 272 15:49:11 -736.178361 21.676038 BFGS: 273 15:49:11 -737.863597 21.732137 BFGS: 274 15:49:11 -739.539854 21.750742 BFGS: 275 15:49:11 -741.208489 21.763215 BFGS: 276 15:49:11 -742.869038 21.782061 BFGS: 277 15:49:11 -744.522063 21.786910 BFGS: 278 15:49:11 -746.167308 21.787245 BFGS: 279 15:49:11 -747.804998 21.799916 BFGS: 280 15:49:11 -749.435385 21.792718 BFGS: 281 15:49:12 -751.057471 21.778432 BFGS: 282 15:49:12 -752.670996 21.757769 BFGS: 283 15:49:12 -754.275990 21.740260 BFGS: 284 15:49:12 -755.871733 21.705176 BFGS: 285 15:49:12 -757.457930 21.663160 BFGS: 286 15:49:12 -759.033782 21.613573 BFGS: 287 15:49:12 -760.598904 21.565366 BFGS: 288 15:49:12 -762.153455 21.496455 BFGS: 289 15:49:12 -763.695989 21.419535 BFGS: 290 15:49:12 -765.225620 21.333054 BFGS: 291 15:49:12 -766.741647 21.236185 BFGS: 292 15:49:12 -768.243251 21.128459 BFGS: 293 15:49:12 -769.729617 21.009412 BFGS: 294 15:49:12 -771.200730 20.893067 BFGS: 295 15:49:13 -772.654968 20.749834 BFGS: 296 15:49:13 -774.091294 20.594656 BFGS: 297 15:49:13 -775.508883 20.426708 BFGS: 298 15:49:13 -776.906778 20.245682 BFGS: 299 15:49:13 -778.284071 20.051336 BFGS: 300 15:49:13 -779.639831 19.843477 BFGS: 301 15:49:13 -780.973139 19.621963 BFGS: 302 15:49:13 -782.283231 19.393569 BFGS: 303 15:49:13 -783.569465 19.143261 BFGS: 304 15:49:13 -784.830361 18.882100 BFGS: 305 15:49:13 -786.065729 18.605919 BFGS: 306 15:49:13 -787.275030 18.334296 BFGS: 307 15:49:13 -788.456909 18.030212 BFGS: 308 15:49:13 -789.610182 17.713191 BFGS: 309 15:49:13 -790.734140 17.383162 BFGS: 310 15:49:14 -791.827974 17.040300 BFGS: 311 15:49:14 -792.890956 16.685017 BFGS: 312 15:49:14 -793.922509 16.324646 BFGS: 313 15:49:14 -794.921865 15.945291 BFGS: 314 15:49:14 -795.888416 15.569974 BFGS: 315 15:49:14 -796.822018 15.182777 BFGS: 316 15:49:14 -797.721553 14.772538 BFGS: 317 15:49:14 -798.586379 14.351221 BFGS: 318 15:49:14 -799.416068 13.921692 BFGS: 319 15:49:14 -800.210086 13.483243 BFGS: 320 15:49:15 -800.968137 13.037788 BFGS: 321 15:49:15 -801.689856 12.585032 BFGS: 322 15:49:15 -802.375099 12.126911 BFGS: 323 15:49:15 -803.023716 11.663283 BFGS: 324 15:49:15 -803.635787 11.196316 BFGS: 325 15:49:15 -804.211449 10.725887 BFGS: 326 15:49:15 -804.751575 10.302136 BFGS: 327 15:49:15 -805.257756 9.829558 BFGS: 328 15:49:15 -805.729368 9.359388 BFGS: 329 15:49:15 -806.167394 8.890278 BFGS: 330 15:49:15 -806.573341 8.428320 BFGS: 331 15:49:15 -806.948880 7.969626 BFGS: 332 15:49:15 -807.296341 7.619087 BFGS: 333 15:49:15 -807.618218 8.210288 BFGS: 334 15:49:16 -807.917884 8.810641 BFGS: 335 15:49:16 -808.198891 9.372272 BFGS: 336 15:49:16 -808.465294 9.962222 BFGS: 337 15:49:16 -808.721169 10.475256 BFGS: 338 15:49:16 -808.970689 11.058149 BFGS: 339 15:49:16 -809.217213 11.519265 BFGS: 340 15:49:16 -809.465658 12.067421 BFGS: 341 15:49:16 -809.719441 12.511214 BFGS: 342 15:49:16 -809.982964 12.993521 BFGS: 343 15:49:16 -810.258008 13.425851 BFGS: 344 15:49:16 -810.546999 13.855074 BFGS: 345 15:49:16 -810.849944 14.253147 BFGS: 346 15:49:16 -811.167674 14.649354 BFGS: 347 15:49:16 -811.500055 15.023688 BFGS: 348 15:49:17 -811.846684 15.389053 BFGS: 349 15:49:17 -812.206962 15.740172 BFGS: 350 15:49:17 -812.580208 16.081481 BFGS: 351 15:49:17 -812.965678 16.411872 BFGS: 352 15:49:17 -813.362628 16.733023 BFGS: 353 15:49:17 -813.770320 17.044893 BFGS: 354 15:49:17 -814.188052 17.348169 BFGS: 355 15:49:17 -814.615157 17.642988 BFGS: 356 15:49:17 -815.051458 17.929614 BFGS: 357 15:49:17 -815.494983 18.210214 BFGS: 358 15:49:17 -815.946106 18.480952 BFGS: 359 15:49:18 -816.404350 18.744498 BFGS: 360 15:49:18 -816.869327 18.999185 BFGS: 361 15:49:18 -817.340665 19.245826 BFGS: 362 15:49:18 -817.818421 19.480944 BFGS: 363 15:49:18 -818.301944 19.713060 BFGS: 364 15:49:18 -818.790343 19.935798 BFGS: 365 15:49:18 -819.283982 20.147041 BFGS: 366 15:49:18 -819.782311 20.348672 BFGS: 367 15:49:18 -820.285392 20.544714 BFGS: 368 15:49:18 -820.792431 20.729745 BFGS: 369 15:49:19 -821.303944 20.900510 BFGS: 370 15:49:19 -821.819667 21.060889 BFGS: 371 15:49:19 -822.339510 21.211106 BFGS: 372 15:49:19 -822.863276 21.344571 BFGS: 373 15:49:19 -823.390657 21.466149 BFGS: 374 15:49:19 -823.922091 21.571898 BFGS: 375 15:49:19 -824.456061 21.663465 BFGS: 376 15:49:19 -824.993195 21.739742 BFGS: 377 15:49:19 -825.533280 21.799584 BFGS: 378 15:49:20 -826.076237 21.840390 BFGS: 379 15:49:20 -826.622068 21.864480 BFGS: 380 15:49:20 -827.170283 21.868490 BFGS: 381 15:49:20 -827.720982 21.852044 BFGS: 382 15:49:20 -828.274450 21.798732 BFGS: 383 15:49:20 -828.828770 21.736788 BFGS: 384 15:49:20 -829.385567 21.653199 BFGS: 385 15:49:21 -829.945120 21.537085 BFGS: 386 15:49:21 -830.506588 21.398270 BFGS: 387 15:49:21 -831.070306 21.234286 BFGS: 388 15:49:21 -831.637124 21.028521 BFGS: 389 15:49:21 -832.206819 20.798402 BFGS: 390 15:49:21 -832.780281 20.518112 BFGS: 391 15:49:21 -833.357878 20.220837 BFGS: 392 15:49:21 -833.939155 19.852292 BFGS: 393 15:49:21 -834.525003 19.466109 BFGS: 394 15:49:22 -835.118046 18.993762 BFGS: 395 15:49:22 -835.717728 18.508596 BFGS: 396 15:49:22 -836.325500 17.921740 BFGS: 397 15:49:22 -836.942906 17.314863 BFGS: 398 15:49:22 -837.574573 16.573333 BFGS: 399 15:49:22 -838.220864 15.817581 BFGS: 400 15:49:22 -838.889685 14.894578 BFGS: 401 15:49:22 -839.581804 13.933033 BFGS: 402 15:49:22 -840.312758 12.776114 BFGS: 403 15:49:22 -841.036224 11.617472 BFGS: 404 15:49:22 -841.745962 10.374933 BFGS: 405 15:49:22 -842.445663 9.174336 BFGS: 406 15:49:23 -843.145069 9.064950 BFGS: 407 15:49:23 -843.847223 9.058954 BFGS: 408 15:49:23 -844.556666 8.978831 BFGS: 409 15:49:23 -845.275066 8.788313 BFGS: 410 15:49:23 -846.003271 8.492531 BFGS: 411 15:49:23 -846.738178 8.085330 BFGS: 412 15:49:23 -847.475904 7.571377 BFGS: 413 15:49:23 -848.209889 6.964881 BFGS: 414 15:49:23 -848.932614 6.247337 BFGS: 415 15:49:23 -849.633546 5.430378 BFGS: 416 15:49:23 -850.300403 4.523418 BFGS: 417 15:49:23 -850.921299 3.550852 BFGS: 418 15:49:24 -851.481385 2.479954 BFGS: 419 15:49:24 -851.965939 1.535019 BFGS: 420 15:49:24 -852.340852 1.387243 BFGS: 421 15:49:24 -852.577726 1.220141 BFGS: 422 15:49:24 -852.714205 1.773240 BFGS: 423 15:49:24 -852.786033 2.209773 BFGS: 424 15:49:24 -852.868761 2.556108 BFGS: 425 15:49:24 -852.964505 3.448987 BFGS: 426 15:49:24 -853.031175 3.783382 BFGS: 427 15:49:24 -853.089677 3.585437 BFGS: 428 15:49:24 -853.165105 2.846557 BFGS: 429 15:49:24 -853.263467 1.552943 BFGS: 430 15:49:24 -853.344646 1.285743 BFGS: 431 15:49:24 -853.387242 0.867936 BFGS: 432 15:49:25 -853.407488 0.528222 BFGS: 433 15:49:25 -853.423597 0.289165 BFGS: 434 15:49:25 -853.433851 0.159990 BFGS: 435 15:49:25 -853.437173 0.091609 BFGS: 436 15:49:25 -853.437426 0.022355 BFGS: 437 15:49:25 -853.437435 0.008586 BFGS: 438 15:49:25 -853.437436 0.007953 BFGS: 439 15:49:25 -853.437438 0.004077 BFGS: 440 15:49:25 -853.437438 0.001555 BFGS: 441 15:49:25 -853.437438 0.000194 BFGS: 442 15:49:25 -853.437438 0.000021 BFGS: 443 15:49:25 -853.437438 0.000002 BFGS: 444 15:49:25 -853.437438 0.000000 BFGS: 445 15:49:26 -853.437438 0.000000 BFGS: 446 15:49:26 -853.437438 0.000000 BFGS: 447 15:49:26 -853.437438 0.000000 Minimization converged after 447 steps. Maximum force component: 5.77080013351978e-09 eV/Angstrom Maximum stress component: 5.915186366255316e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[1.91080149e-01 8.08919851e-01 5.87064025e-01] [1.91080149e-01 3.82160299e-01 5.87064025e-01] [6.17839701e-01 8.08919851e-01 5.87064025e-01] [8.08919851e-01 1.91080149e-01 4.12935975e-01] [3.82160299e-01 1.91080149e-01 4.12935975e-01] [8.08919851e-01 6.17839701e-01 4.12935975e-01] [8.57746816e-01 1.42253184e-01 9.20397358e-01] [8.57746816e-01 7.15493632e-01 9.20397358e-01] [2.84506368e-01 1.42253184e-01 9.20397358e-01] [4.75586517e-01 5.24413483e-01 7.46269308e-01] [4.88269655e-02 5.24413483e-01 7.46269308e-01] [4.75586517e-01 9.51173035e-01 7.46269308e-01] [5.24413483e-01 4.75586517e-01 2.53730692e-01] [5.24413483e-01 4.88269655e-02 2.53730692e-01] [9.51173035e-01 4.75586517e-01 2.53730692e-01] [1.42253184e-01 8.57746816e-01 7.96026417e-02] [7.15493632e-01 8.57746816e-01 7.96026417e-02] [1.42253184e-01 2.84506368e-01 7.96026417e-02] [9.03690358e-01 9.63096425e-02 6.05452817e-01] [9.03690358e-01 8.07380715e-01 6.05452817e-01] [1.92619285e-01 9.63096425e-02 6.05452817e-01] [9.63096425e-02 9.03690358e-01 3.94547183e-01] [8.07380715e-01 9.03690358e-01 3.94547183e-01] [9.63096425e-02 1.92619285e-01 3.94547183e-01] [5.70357024e-01 4.29642976e-01 9.38786151e-01] [5.70357024e-01 1.40714048e-01 9.38786151e-01] [8.59285952e-01 4.29642976e-01 9.38786151e-01] [7.62976309e-01 2.37023691e-01 7.27880516e-01] [4.74047382e-01 2.37023691e-01 7.27880516e-01] [7.62976309e-01 5.25952618e-01 7.27880516e-01] [2.37023691e-01 7.62976309e-01 2.72119484e-01] [2.37023691e-01 4.74047382e-01 2.72119484e-01] [5.25952618e-01 7.62976309e-01 2.72119484e-01] [4.29642976e-01 5.70357024e-01 6.12138494e-02] [1.40714048e-01 5.70357024e-01 6.12138494e-02] [4.29642976e-01 8.59285952e-01 6.12138494e-02] [2.27139462e-17 4.54278924e-17 1.46731166e-16] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [1.38666935e-32 0.00000000e+00 2.12688064e-01] [0.00000000e+00 2.14868242e-32 7.87311936e-01] [6.66666667e-01 3.33333333e-01 5.46021397e-01] [6.66666667e-01 3.33333333e-01 1.20645269e-01] [3.33333333e-01 6.66666667e-01 8.79354731e-01] [3.33333333e-01 6.66666667e-01 4.53978603e-01]] cellpar = Cell([[5.727158225404311, 1.970226217118342e-17, 1.389387449488703e-35], [-2.8635791127021557, 4.9598645146931375, 2.6679195215348977e-35], [4.2322239548024955e-35, 1.228734183523801e-34, 6.788628568779116]]) forces = [[-4.99765952e-09 2.88540007e-09 -2.31219328e-09] [-6.73416816e-26 -5.77080013e-09 -2.31219328e-09] [ 4.99765952e-09 2.88540007e-09 -2.31219328e-09] [ 4.99765952e-09 -2.88540007e-09 2.31219328e-09] [-4.99765952e-09 -2.88540007e-09 2.31219328e-09] [ 6.73416816e-26 5.77080013e-09 2.31219328e-09] [-4.99765952e-09 2.88540007e-09 -2.31219328e-09] [-6.73416816e-26 -5.77080013e-09 -2.31219328e-09] [ 4.99765952e-09 2.88540007e-09 -2.31219328e-09] [ 4.99765952e-09 -2.88540007e-09 2.31219328e-09] [-4.99765952e-09 -2.88540007e-09 2.31219328e-09] [ 6.73416816e-26 5.77080013e-09 2.31219328e-09] [-4.99765952e-09 2.88540007e-09 -2.31219328e-09] [ 7.03416574e-25 -5.77080013e-09 -2.31219328e-09] [ 4.99765952e-09 2.88540007e-09 -2.31219328e-09] [ 4.99765952e-09 -2.88540007e-09 2.31219328e-09] [-4.99765952e-09 -2.88540007e-09 2.31219328e-09] [-1.29559086e-24 5.77080013e-09 2.31219328e-09] [-2.75259014e-09 1.58920866e-09 -2.64604015e-09] [ 6.60327190e-25 -3.17841732e-09 -2.64604015e-09] [ 2.75259014e-09 1.58920866e-09 -2.64604015e-09] [ 2.75259014e-09 -1.58920866e-09 2.64604015e-09] [-2.75259014e-09 -1.58920866e-09 2.64604015e-09] [ 5.24021372e-25 3.17841732e-09 2.64604015e-09] [-2.75259014e-09 1.58920866e-09 -2.64604015e-09] [-2.27934231e-25 -3.17841732e-09 -2.64604015e-09] [ 2.75259014e-09 1.58920866e-09 -2.64604015e-09] [ 2.75259014e-09 -1.58920866e-09 2.64604015e-09] [-2.75259014e-09 -1.58920866e-09 2.64604015e-09] [-2.46736884e-25 3.17841732e-09 2.64604015e-09] [-2.75259014e-09 1.58920866e-09 -2.64604015e-09] [-3.73648575e-25 -3.17841732e-09 -2.64604015e-09] [ 2.75259014e-09 1.58920866e-09 -2.64604015e-09] [ 2.75259014e-09 -1.58920866e-09 2.64604015e-09] [-2.75259014e-09 -1.58920866e-09 2.64604015e-09] [ 7.75614348e-26 3.17841732e-09 2.64604015e-09] [-3.21275109e-29 -1.10523338e-46 -7.61640345e-29] [-2.00796943e-29 -3.47790508e-29 -1.19006304e-28] [-3.21275109e-29 -1.10523338e-46 -7.61640345e-29] [-4.01593886e-30 -3.91306148e-44 -2.16116248e-09] [ 4.01593886e-30 6.95581015e-30 2.16116248e-09] [-3.01195415e-30 -1.73895254e-30 -2.16116248e-09] [-6.02390830e-30 3.47790508e-30 2.16116248e-09] [-8.03187773e-30 1.39116203e-29 -2.16116248e-09] [-6.02390830e-30 3.47790508e-30 2.16116248e-09]] stress = [-5.91518637e-11 -5.91518637e-11 -3.01489660e-11 2.08255294e-32 1.44283500e-31 4.37676032e-26] energy per atom = -18.96527641075815 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0