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 16:43:50 -450.770352 151.843117 BFGS: 1 16:43:50 -484.531703 75.425149 BFGS: 2 16:43:51 -498.378565 60.747131 BFGS: 3 16:43:52 -504.436797 50.737165 BFGS: 4 16:43:52 -508.478598 44.561641 BFGS: 5 16:43:53 -511.610804 40.168497 BFGS: 6 16:43:54 -514.246889 36.800636 BFGS: 7 16:43:54 -516.569998 34.054936 BFGS: 8 16:43:55 -518.687323 31.773805 BFGS: 9 16:43:56 -520.653027 29.797362 BFGS: 10 16:43:56 -522.509901 28.093569 BFGS: 11 16:43:57 -524.278639 26.585198 BFGS: 12 16:43:58 -525.982614 25.236727 BFGS: 13 16:43:58 -527.629430 24.014116 BFGS: 14 16:43:59 -529.229995 22.919504 BFGS: 15 16:43:59 -530.790127 21.915550 BFGS: 16 16:44:00 -532.316216 21.003778 BFGS: 17 16:44:01 -533.792971 20.169955 BFGS: 18 16:44:01 -535.219838 19.417183 BFGS: 19 16:44:02 -536.602192 18.724895 BFGS: 20 16:44:03 -537.941100 18.094772 BFGS: 21 16:44:03 -539.240111 17.511455 BFGS: 22 16:44:04 -540.499920 16.977094 BFGS: 23 16:44:05 -541.723087 16.479130 BFGS: 24 16:44:06 -542.910507 16.021536 BFGS: 25 16:44:06 -544.066091 15.590542 BFGS: 26 16:44:07 -545.187392 15.194104 BFGS: 27 16:44:08 -546.276503 14.816592 BFGS: 28 16:44:09 -547.332851 14.469794 BFGS: 29 16:44:09 -548.358899 14.130684 BFGS: 30 16:44:10 -549.354564 13.823892 BFGS: 31 16:44:11 -550.321165 13.525007 BFGS: 32 16:44:12 -551.257360 13.254110 BFGS: 33 16:44:12 -552.166284 12.981603 BFGS: 34 16:44:13 -553.045769 12.740832 BFGS: 35 16:44:14 -553.899642 12.489781 BFGS: 36 16:44:15 -554.724592 12.274878 BFGS: 37 16:44:15 -555.525169 12.043488 BFGS: 38 16:44:16 -556.299171 11.858669 BFGS: 39 16:44:17 -557.048547 11.648957 BFGS: 40 16:44:18 -557.773530 11.463876 BFGS: 41 16:44:18 -558.475178 11.274282 BFGS: 42 16:44:19 -559.153070 11.099138 BFGS: 43 16:44:20 -559.809366 10.924256 BFGS: 44 16:44:21 -560.444032 10.757906 BFGS: 45 16:44:21 -561.059782 10.596567 BFGS: 46 16:44:22 -561.656547 10.460370 BFGS: 47 16:44:23 -562.234196 10.304640 BFGS: 48 16:44:23 -562.792596 10.162370 BFGS: 49 16:44:24 -563.333207 10.013025 BFGS: 50 16:44:25 -563.855877 9.882264 BFGS: 51 16:44:25 -564.362366 9.735019 BFGS: 52 16:44:26 -564.852116 9.618500 BFGS: 53 16:44:26 -565.327536 9.471958 BFGS: 54 16:44:27 -565.787670 9.363961 BFGS: 55 16:44:28 -566.234557 9.229219 BFGS: 56 16:44:28 -566.667658 9.118863 BFGS: 57 16:44:29 -567.088277 8.999198 BFGS: 58 16:44:30 -567.496788 8.888284 BFGS: 59 16:44:30 -567.893322 8.777601 BFGS: 60 16:44:31 -568.278757 8.669918 BFGS: 61 16:44:31 -568.653439 8.566460 BFGS: 62 16:44:32 -569.018185 8.462295 BFGS: 63 16:44:32 -569.373256 8.365771 BFGS: 64 16:44:33 -569.719543 8.264926 BFGS: 65 16:44:34 -570.057140 8.175231 BFGS: 66 16:44:34 -570.387166 8.077950 BFGS: 67 16:44:35 -570.710042 7.994280 BFGS: 68 16:44:36 -571.025890 7.903501 BFGS: 69 16:44:36 -571.335066 7.823610 BFGS: 70 16:44:37 -571.638162 7.739136 BFGS: 71 16:44:37 -571.935308 7.662295 BFGS: 72 16:44:38 -572.227128 7.583821 BFGS: 73 16:44:39 -572.513893 7.510477 BFGS: 74 16:44:39 -572.796126 7.436645 BFGS: 75 16:44:40 -573.074121 7.383927 BFGS: 76 16:44:40 -573.348303 7.315200 BFGS: 77 16:44:41 -573.618573 7.250922 BFGS: 78 16:44:42 -573.885374 7.187090 BFGS: 79 16:44:42 -574.148841 7.126858 BFGS: 80 16:44:43 -574.409332 7.067647 BFGS: 81 16:44:43 -574.666996 7.011573 BFGS: 82 16:44:44 -574.922569 6.956796 BFGS: 83 16:44:44 -575.175985 6.903816 BFGS: 84 16:44:45 -575.426980 6.855280 BFGS: 85 16:44:46 -575.676373 6.807307 BFGS: 86 16:44:46 -575.923854 6.762170 BFGS: 87 16:44:47 -576.169849 6.719880 BFGS: 88 16:44:47 -576.414354 6.677373 BFGS: 89 16:44:48 -576.657522 6.640360 BFGS: 90 16:44:48 -576.899625 6.600929 BFGS: 91 16:44:49 -577.140571 6.568266 BFGS: 92 16:44:50 -577.380760 6.533073 BFGS: 93 16:44:50 -577.620042 6.503590 BFGS: 94 16:44:51 -577.858771 6.473164 BFGS: 95 16:44:52 -578.096871 6.446737 BFGS: 96 16:44:52 -578.334586 6.420756 BFGS: 97 16:44:53 -578.571915 6.397676 BFGS: 98 16:44:53 -578.809283 6.364015 BFGS: 99 16:44:54 -579.046486 6.344509 BFGS: 100 16:44:55 -579.283514 6.327522 BFGS: 101 16:44:55 -579.520576 6.311869 BFGS: 102 16:44:56 -579.757640 6.298220 BFGS: 103 16:44:57 -579.994842 6.286235 BFGS: 104 16:44:57 -580.232182 6.276084 BFGS: 105 16:44:58 -580.469744 6.267737 BFGS: 106 16:44:59 -580.707504 6.261263 BFGS: 107 16:44:59 -580.945681 6.256500 BFGS: 108 16:45:00 -581.184368 6.253164 BFGS: 109 16:45:01 -581.423752 6.251168 BFGS: 110 16:45:01 -581.663910 6.250296 BFGS: 111 16:45:02 -581.905019 6.250496 BFGS: 112 16:45:02 -582.147154 6.251563 BFGS: 113 16:45:03 -582.390482 6.253503 BFGS: 114 16:45:04 -582.635206 6.256080 BFGS: 115 16:45:04 -582.881780 6.259131 BFGS: 116 16:45:05 -583.129685 6.262608 BFGS: 117 16:45:06 -583.379406 6.266746 BFGS: 118 16:45:06 -583.630688 6.271095 BFGS: 119 16:45:07 -583.884005 6.276146 BFGS: 120 16:45:07 -584.139087 6.281066 BFGS: 121 16:45:08 -584.396444 6.286936 BFGS: 122 16:45:09 -584.655726 6.292071 BFGS: 123 16:45:09 -584.917585 6.298889 BFGS: 124 16:45:10 -585.181413 6.303384 BFGS: 125 16:45:11 -585.448518 6.312946 BFGS: 126 16:45:11 -585.683343 6.366521 BFGS: 127 16:45:12 -585.961799 6.364689 BFGS: 128 16:45:13 -586.235567 6.372219 BFGS: 129 16:45:13 -586.518282 6.386984 BFGS: 130 16:45:14 -586.799273 6.394349 BFGS: 131 16:45:15 -587.094629 6.378196 BFGS: 132 16:45:15 -587.387831 6.368702 BFGS: 133 16:45:16 -587.679164 6.376254 BFGS: 134 16:45:16 -587.975700 6.378610 BFGS: 135 16:45:17 -588.274017 6.384071 BFGS: 136 16:45:18 -588.577135 6.387962 BFGS: 137 16:45:18 -588.882194 6.393804 BFGS: 138 16:45:19 -589.192497 6.398522 BFGS: 139 16:45:19 -589.504507 6.405076 BFGS: 140 16:45:20 -589.823653 6.409779 BFGS: 141 16:45:21 -590.140003 6.418573 BFGS: 142 16:45:21 -590.402391 6.438635 BFGS: 143 16:45:22 -590.741131 6.438880 BFGS: 144 16:45:23 -591.072853 6.446432 BFGS: 145 16:45:23 -591.414162 6.450770 BFGS: 146 16:45:24 -591.755939 6.457696 BFGS: 147 16:45:24 -592.104585 6.464508 BFGS: 148 16:45:25 -592.455259 6.472057 BFGS: 149 16:45:25 -592.812207 6.480836 BFGS: 150 16:45:26 -593.171698 6.489430 BFGS: 151 16:45:27 -593.537543 6.500102 BFGS: 152 16:45:27 -593.905933 6.509859 BFGS: 153 16:45:28 -594.281517 6.522609 BFGS: 154 16:45:28 -594.659876 6.533002 BFGS: 155 16:45:29 -595.046300 6.549234 BFGS: 156 16:45:30 -595.432319 6.557563 BFGS: 157 16:45:30 -595.838807 6.578793 BFGS: 158 16:45:31 -596.240327 6.606536 BFGS: 159 16:45:31 -596.642774 6.619653 BFGS: 160 16:45:32 -597.057693 6.638015 BFGS: 161 16:45:33 -597.445787 6.658665 BFGS: 162 16:45:33 -597.854796 6.676834 BFGS: 163 16:45:34 -598.288605 6.701485 BFGS: 164 16:45:35 -598.718840 6.716995 BFGS: 165 16:45:35 -599.162429 6.746161 BFGS: 166 16:45:36 -599.603120 6.759124 BFGS: 167 16:45:37 -600.068468 6.815885 BFGS: 168 16:45:37 -600.531453 6.868381 BFGS: 169 16:45:38 -600.996349 6.910117 BFGS: 170 16:45:38 -601.466108 6.947767 BFGS: 171 16:45:39 -601.941962 6.983858 BFGS: 172 16:45:40 -602.424910 7.019975 BFGS: 173 16:45:40 -602.914025 7.055945 BFGS: 174 16:45:41 -603.409991 7.092280 BFGS: 175 16:45:42 -603.912732 7.130005 BFGS: 176 16:45:42 -604.422447 7.168983 BFGS: 177 16:45:43 -604.939220 7.209519 BFGS: 178 16:45:44 -605.463203 7.251594 BFGS: 179 16:45:44 -605.994518 7.295325 BFGS: 180 16:45:45 -606.533312 7.340738 BFGS: 181 16:45:45 -607.079723 7.387900 BFGS: 182 16:45:46 -607.633900 7.436851 BFGS: 183 16:45:47 -608.195993 7.487647 BFGS: 184 16:45:47 -608.766170 7.585160 BFGS: 185 16:45:48 -609.344624 7.704499 BFGS: 186 16:45:49 -609.931451 7.825909 BFGS: 187 16:45:49 -610.526875 7.949021 BFGS: 188 16:45:50 -611.131032 8.074168 BFGS: 189 16:45:51 -611.744221 8.199618 BFGS: 190 16:45:51 -612.367520 8.351736 BFGS: 191 16:45:52 -613.000714 8.483232 BFGS: 192 16:45:53 -613.643263 8.617271 BFGS: 193 16:45:53 -614.295730 8.751796 BFGS: 194 16:45:54 -614.958042 8.889351 BFGS: 195 16:45:55 -615.630590 9.028311 BFGS: 196 16:45:55 -616.313507 9.169658 BFGS: 197 16:45:56 -617.007093 9.312836 BFGS: 198 16:45:56 -617.711566 9.458203 BFGS: 199 16:45:57 -618.427208 9.605576 BFGS: 200 16:45:58 -619.154373 9.758715 BFGS: 201 16:45:58 -619.893098 9.909761 BFGS: 202 16:45:59 -620.643958 10.062973 BFGS: 203 16:45:59 -621.407098 10.219119 BFGS: 204 16:46:00 -622.183012 10.384115 BFGS: 205 16:46:01 -622.972360 10.542981 BFGS: 206 16:46:01 -623.775028 10.705794 BFGS: 207 16:46:02 -624.591453 10.870687 BFGS: 208 16:46:02 -625.422030 11.037949 BFGS: 209 16:46:03 -626.267198 11.207503 BFGS: 210 16:46:04 -627.127406 11.379448 BFGS: 211 16:46:04 -628.003137 11.553777 BFGS: 212 16:46:05 -628.894898 11.730552 BFGS: 213 16:46:06 -629.803232 11.909791 BFGS: 214 16:46:06 -630.728716 12.091542 BFGS: 215 16:46:07 -631.671968 12.275836 BFGS: 216 16:46:07 -632.633645 12.462714 BFGS: 217 16:46:08 -633.615044 12.666776 BFGS: 218 16:46:09 -634.617703 12.860613 BFGS: 219 16:46:09 -635.640832 13.056863 BFGS: 220 16:46:10 -636.685600 13.254636 BFGS: 221 16:46:11 -637.752866 13.455771 BFGS: 222 16:46:11 -638.843757 13.659231 BFGS: 223 16:46:12 -639.959363 13.878910 BFGS: 224 16:46:12 -641.101594 14.086954 BFGS: 225 16:46:13 -642.271133 14.299142 BFGS: 226 16:46:14 -643.469343 14.514235 BFGS: 227 16:46:14 -644.697725 14.732279 BFGS: 228 16:46:15 -645.957912 14.953166 BFGS: 229 16:46:16 -647.251652 15.176896 BFGS: 230 16:46:17 -648.580820 15.403370 BFGS: 231 16:46:17 -649.947411 15.632511 BFGS: 232 16:46:18 -651.353540 15.864177 BFGS: 233 16:46:19 -652.801429 16.098205 BFGS: 234 16:46:19 -654.293392 16.334372 BFGS: 235 16:46:20 -655.831873 16.585597 BFGS: 236 16:46:21 -657.418807 16.824833 BFGS: 237 16:46:21 -659.057308 17.065285 BFGS: 238 16:46:22 -660.749654 17.306516 BFGS: 239 16:46:23 -662.498765 17.561587 BFGS: 240 16:46:23 -664.307308 17.803541 BFGS: 241 16:46:24 -666.175937 18.045720 BFGS: 242 16:46:25 -668.106861 18.284283 BFGS: 243 16:46:26 -670.099415 18.519383 BFGS: 244 16:46:26 -672.153761 18.750429 BFGS: 245 16:46:27 -674.269192 18.976349 BFGS: 246 16:46:27 -676.443997 19.196155 BFGS: 247 16:46:28 -678.675504 19.408373 BFGS: 248 16:46:29 -680.958788 19.611782 BFGS: 249 16:46:29 -683.287628 19.805185 BFGS: 250 16:46:30 -685.653883 19.987193 BFGS: 251 16:46:31 -688.047260 20.156563 BFGS: 252 16:46:32 -690.455242 20.330023 BFGS: 253 16:46:33 -692.858979 20.470977 BFGS: 254 16:46:33 -695.245393 20.596609 BFGS: 255 16:46:34 -697.591680 20.706115 BFGS: 256 16:46:34 -699.897742 20.806776 BFGS: 257 16:46:35 -702.149641 20.893850 BFGS: 258 16:46:36 -704.339208 20.972017 BFGS: 259 16:46:36 -706.463644 21.070935 BFGS: 260 16:46:37 -708.528511 21.150473 BFGS: 261 16:46:38 -710.533815 21.229797 BFGS: 262 16:46:38 -712.485841 21.286952 BFGS: 263 16:46:39 -714.388169 21.362605 BFGS: 264 16:46:40 -716.246499 21.417686 BFGS: 265 16:46:41 -718.066036 21.472567 BFGS: 266 16:46:42 -719.851836 21.526651 BFGS: 267 16:46:42 -721.608575 21.580420 BFGS: 268 16:46:43 -723.340286 21.633764 BFGS: 269 16:46:44 -725.050494 21.686739 BFGS: 270 16:46:45 -726.742323 21.749126 BFGS: 271 16:46:46 -728.419088 21.810512 BFGS: 272 16:46:47 -730.082529 21.863185 BFGS: 273 16:46:48 -731.734095 21.913684 BFGS: 274 16:46:49 -733.375410 21.963189 BFGS: 275 16:46:50 -735.007616 22.011284 BFGS: 276 16:46:51 -736.632354 22.073088 BFGS: 277 16:46:51 -738.249690 22.118637 BFGS: 278 16:46:52 -739.860715 22.162044 BFGS: 279 16:46:53 -741.465836 22.203151 BFGS: 280 16:46:54 -743.065398 22.241846 BFGS: 281 16:46:55 -744.659633 22.277871 BFGS: 282 16:46:56 -746.249081 22.320618 BFGS: 283 16:46:57 -747.833463 22.350625 BFGS: 284 16:46:58 -749.412731 22.376817 BFGS: 285 16:46:59 -750.987779 22.416337 BFGS: 286 16:47:00 -752.558190 22.446347 BFGS: 287 16:47:01 -754.123529 22.459843 BFGS: 288 16:47:02 -755.683185 22.468508 BFGS: 289 16:47:02 -757.236953 22.471970 BFGS: 290 16:47:03 -758.784446 22.469674 BFGS: 291 16:47:04 -760.325277 22.461212 BFGS: 292 16:47:05 -761.858994 22.446140 BFGS: 293 16:47:06 -763.385103 22.424025 BFGS: 294 16:47:07 -764.903063 22.394424 BFGS: 295 16:47:08 -766.412294 22.356896 BFGS: 296 16:47:08 -767.912273 22.320800 BFGS: 297 16:47:09 -769.403170 22.264394 BFGS: 298 16:47:10 -770.883261 22.200052 BFGS: 299 16:47:11 -772.352232 22.140783 BFGS: 300 16:47:12 -773.809589 22.056831 BFGS: 301 16:47:13 -775.254069 21.962870 BFGS: 302 16:47:14 -776.684792 21.864128 BFGS: 303 16:47:15 -778.101016 21.747495 BFGS: 304 16:47:15 -779.501953 21.620133 BFGS: 305 16:47:16 -780.887632 21.514937 BFGS: 306 16:47:17 -782.256638 21.363878 BFGS: 307 16:47:18 -783.607793 21.201262 BFGS: 308 16:47:19 -784.940274 21.026475 BFGS: 309 16:47:19 -786.253282 20.839317 BFGS: 310 16:47:20 -787.546026 20.639701 BFGS: 311 16:47:21 -788.817735 20.427578 BFGS: 312 16:47:22 -790.067661 20.202947 BFGS: 313 16:47:23 -791.295079 19.965845 BFGS: 314 16:47:24 -792.499291 19.716348 BFGS: 315 16:47:25 -793.679630 19.454572 BFGS: 316 16:47:26 -794.835525 19.187666 BFGS: 317 16:47:27 -795.966521 18.915576 BFGS: 318 16:47:28 -797.072153 18.618709 BFGS: 319 16:47:29 -798.151714 18.309387 BFGS: 320 16:47:30 -799.204493 17.989433 BFGS: 321 16:47:31 -800.230159 17.658329 BFGS: 322 16:47:32 -801.228206 17.317867 BFGS: 323 16:47:34 -802.198477 16.966234 BFGS: 324 16:47:35 -803.140430 16.605192 BFGS: 325 16:47:36 -804.053778 16.234999 BFGS: 326 16:47:37 -804.938273 15.856156 BFGS: 327 16:47:38 -805.793722 15.469183 BFGS: 328 16:47:39 -806.621311 15.122155 BFGS: 329 16:47:40 -807.420467 14.720927 BFGS: 330 16:47:41 -808.190399 14.312981 BFGS: 331 16:47:42 -808.931071 13.899729 BFGS: 332 16:47:43 -809.642671 13.481097 BFGS: 333 16:47:44 -810.325341 13.060237 BFGS: 334 16:47:46 -810.979607 12.634315 BFGS: 335 16:47:47 -811.605676 12.204850 BFGS: 336 16:47:48 -812.203952 11.774171 BFGS: 337 16:47:49 -812.775158 11.341785 BFGS: 338 16:47:50 -813.320111 10.921018 BFGS: 339 16:47:51 -813.839869 10.495686 BFGS: 340 16:47:52 -814.335452 10.066232 BFGS: 341 16:47:53 -814.807840 9.639825 BFGS: 342 16:47:54 -815.258433 9.225945 BFGS: 343 16:47:55 -815.689112 9.209940 BFGS: 344 16:47:56 -816.101233 9.798291 BFGS: 345 16:47:57 -816.496650 10.380607 BFGS: 346 16:47:59 -816.877497 10.954148 BFGS: 347 16:48:00 -817.245848 11.517484 BFGS: 348 16:48:01 -817.603886 12.073531 BFGS: 349 16:48:02 -817.953987 12.615428 BFGS: 350 16:48:03 -818.298371 13.146649 BFGS: 351 16:48:04 -818.639515 13.663605 BFGS: 352 16:48:05 -818.979266 14.174317 BFGS: 353 16:48:06 -819.320003 14.655939 BFGS: 354 16:48:07 -819.662970 15.145846 BFGS: 355 16:48:08 -820.010577 15.585780 BFGS: 356 16:48:10 -820.362819 16.062732 BFGS: 357 16:48:11 -820.722695 16.449866 BFGS: 358 16:48:12 -821.087551 16.916555 BFGS: 359 16:48:13 -821.461530 17.263417 BFGS: 360 16:48:14 -821.842064 17.699042 BFGS: 361 16:48:15 -822.233014 18.035967 BFGS: 362 16:48:16 -822.632052 18.416364 BFGS: 363 16:48:17 -823.042101 18.747926 BFGS: 364 16:48:19 -823.461558 19.087894 BFGS: 365 16:48:20 -823.890988 19.397631 BFGS: 366 16:48:21 -824.330605 19.699569 BFGS: 367 16:48:22 -824.779512 19.984125 BFGS: 368 16:48:23 -825.238134 20.253493 BFGS: 369 16:48:24 -825.706279 20.507952 BFGS: 370 16:48:25 -826.183834 20.744332 BFGS: 371 16:48:27 -826.670577 20.965273 BFGS: 372 16:48:28 -827.166345 21.168802 BFGS: 373 16:48:29 -827.671064 21.355333 BFGS: 374 16:48:30 -828.184330 21.525198 BFGS: 375 16:48:31 -828.706059 21.675826 BFGS: 376 16:48:32 -829.236253 21.806995 BFGS: 377 16:48:33 -829.774113 21.917640 BFGS: 378 16:48:34 -830.319897 22.009809 BFGS: 379 16:48:35 -830.873607 22.077795 BFGS: 380 16:48:37 -831.435007 22.124161 BFGS: 381 16:48:38 -832.004050 22.144973 BFGS: 382 16:48:39 -832.580577 22.140838 BFGS: 383 16:48:40 -833.164533 22.108863 BFGS: 384 16:48:41 -833.755817 22.048389 BFGS: 385 16:48:42 -834.355474 21.939556 BFGS: 386 16:48:44 -834.959314 21.816288 BFGS: 387 16:48:45 -835.570487 21.663904 BFGS: 388 16:48:46 -836.189566 21.470018 BFGS: 389 16:48:47 -836.815109 21.240382 BFGS: 390 16:48:48 -837.448283 20.963367 BFGS: 391 16:48:49 -838.089300 20.640569 BFGS: 392 16:48:49 -838.739178 20.273131 BFGS: 393 16:48:50 -839.395727 19.841214 BFGS: 394 16:48:51 -840.061239 19.351817 BFGS: 395 16:48:52 -840.736451 18.791240 BFGS: 396 16:48:53 -841.423443 18.155309 BFGS: 397 16:48:54 -842.119036 17.442764 BFGS: 398 16:48:55 -842.828165 16.621144 BFGS: 399 16:48:56 -843.553159 15.690371 BFGS: 400 16:48:57 -844.296792 14.619962 BFGS: 401 16:48:58 -845.057711 13.401817 BFGS: 402 16:48:58 -845.777800 12.117885 BFGS: 403 16:48:59 -846.460748 10.789295 BFGS: 404 16:49:00 -847.111084 9.418862 BFGS: 405 16:49:01 -847.736203 8.032598 BFGS: 406 16:49:02 -848.340277 7.395318 BFGS: 407 16:49:02 -848.929124 7.280875 BFGS: 408 16:49:03 -849.506136 7.060843 BFGS: 409 16:49:04 -850.073687 6.694033 BFGS: 410 16:49:05 -850.630095 6.187162 BFGS: 411 16:49:06 -851.171409 5.529372 BFGS: 412 16:49:07 -851.690402 4.711109 BFGS: 413 16:49:08 -852.177094 3.748356 BFGS: 414 16:49:09 -852.614177 2.559895 BFGS: 415 16:49:10 -852.907232 2.023672 BFGS: 416 16:49:11 -853.101960 1.887805 BFGS: 417 16:49:12 -853.226916 1.451524 BFGS: 418 16:49:13 -853.301295 1.213145 BFGS: 419 16:49:14 -853.331265 1.340377 BFGS: 420 16:49:14 -853.359499 1.119988 BFGS: 421 16:49:15 -853.368688 1.187928 BFGS: 422 16:49:16 -853.376749 1.215873 BFGS: 423 16:49:17 -853.385672 1.101640 BFGS: 424 16:49:18 -853.392856 0.919889 BFGS: 425 16:49:19 -853.399236 0.699892 BFGS: 426 16:49:20 -853.403668 0.576769 BFGS: 427 16:49:21 -853.412325 0.400419 BFGS: 428 16:49:21 -853.424065 0.307944 BFGS: 429 16:49:22 -853.432660 0.199347 BFGS: 430 16:49:23 -853.437028 0.102712 BFGS: 431 16:49:24 -853.437363 0.058133 BFGS: 432 16:49:25 -853.437416 0.029169 BFGS: 433 16:49:26 -853.437434 0.008747 BFGS: 434 16:49:27 -853.437438 0.001738 BFGS: 435 16:49:28 -853.437438 0.000231 BFGS: 436 16:49:29 -853.437438 0.000051 BFGS: 437 16:49:30 -853.437438 0.000011 BFGS: 438 16:49:30 -853.437438 0.000000 BFGS: 439 16:49:31 -853.437438 0.000000 BFGS: 440 16:49:32 -853.437438 0.000000 Minimization converged after 440 steps. Maximum force component: 1.0175803491175973e-08 eV/Angstrom Maximum stress component: 8.590196539616066e-10 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] [6.81418386e-17 1.36283677e-16 1.46731166e-16] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [0.00000000e+00 0.00000000e+00 2.12688064e-01] [9.08557849e-17 1.81711570e-16 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([[5.727158225407942, 2.881963501753387e-17, 2.5955005304739097e-35], [-2.863579112703971, 4.959864514696284, 5.209564379945865e-35], [9.842969956774415e-35, 2.508232017160536e-34, 6.788628568720318]]) forces = [[-3.73016712e-10 2.15361299e-10 1.45818753e-09] [ 1.69814187e-25 -4.30722598e-10 1.45818753e-09] [ 3.73016712e-10 2.15361299e-10 1.45818753e-09] [ 3.73016712e-10 -2.15361299e-10 -1.45818753e-09] [-3.73016712e-10 -2.15361299e-10 -1.45818753e-09] [ 1.52402756e-26 4.30722598e-10 -1.45818753e-09] [-3.73016712e-10 2.15361299e-10 1.45818753e-09] [-1.52402756e-26 -4.30722598e-10 1.45818753e-09] [ 3.73016712e-10 2.15361299e-10 1.45818753e-09] [ 3.73016712e-10 -2.15361299e-10 -1.45818753e-09] [-3.73016712e-10 -2.15361299e-10 -1.45818753e-09] [-1.32803295e-25 4.30722598e-10 -1.45818753e-09] [-3.73016712e-10 2.15361299e-10 1.45818753e-09] [ 5.87815095e-26 -4.30722598e-10 1.45818753e-09] [ 3.73016712e-10 2.15361299e-10 1.45818753e-09] [ 3.73016712e-10 -2.15361299e-10 -1.45818753e-09] [-3.73016712e-10 -2.15361299e-10 -1.45818753e-09] [-5.87815095e-26 4.30722598e-10 -1.45818753e-09] [ 1.63436087e-09 -9.43598686e-10 -2.72072452e-09] [-1.52270775e-25 1.88719737e-09 -2.72072452e-09] [-1.63436087e-09 -9.43598686e-10 -2.72072452e-09] [-1.63436087e-09 9.43598686e-10 2.72072452e-09] [ 1.63436087e-09 9.43598686e-10 2.72072452e-09] [ 3.00314345e-25 -1.88719737e-09 2.72072452e-09] [ 1.63436087e-09 -9.43598686e-10 -2.72072452e-09] [-3.59065928e-25 1.88719737e-09 -2.72072452e-09] [-1.63436087e-09 -9.43598686e-10 -2.72072452e-09] [-1.63436087e-09 9.43598686e-10 2.72072452e-09] [ 1.63436087e-09 9.43598686e-10 2.72072452e-09] [ 3.00314345e-25 -1.88719737e-09 2.72072452e-09] [ 1.63436087e-09 -9.43598686e-10 -2.72072452e-09] [-1.52270775e-25 1.88719737e-09 -2.72072452e-09] [-1.63436087e-09 -9.43598686e-10 -2.72072452e-09] [-1.63436087e-09 9.43598686e-10 2.72072452e-09] [ 1.63436087e-09 9.43598686e-10 2.72072452e-09] [ 1.52270775e-25 -1.88719737e-09 2.72072452e-09] [ 8.03187773e-30 6.95581015e-30 -1.90410086e-29] [-1.20478166e-29 -6.95581015e-30 1.90410086e-28] [-2.76079438e-64 -7.03518642e-64 -1.90410086e-29] [ 1.00398472e-30 -3.47790508e-30 1.01758035e-08] [-5.01992358e-31 -3.47790508e-30 -1.01758035e-08] [-8.03187773e-30 3.47790508e-30 1.01758035e-08] [ 2.00796943e-30 -3.47790508e-30 -1.01758035e-08] [ 1.47541034e-43 3.75971021e-43 1.01758035e-08] [ 6.02390830e-30 -6.95581015e-30 -1.01758035e-08]] stress = [-1.36627546e-11 -1.36627546e-11 -8.59019654e-10 -4.16510588e-32 -1.02966407e-44 -1.96922046e-27] energy per atom = -18.965276410758033 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0