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 18:13:47 -450.770352 151.8431 BFGS: 1 18:13:47 -484.531703 75.4251 BFGS: 2 18:13:47 -498.378565 60.7471 BFGS: 3 18:13:47 -504.436797 50.7372 BFGS: 4 18:13:47 -508.478598 44.5616 BFGS: 5 18:13:48 -511.610804 40.1685 BFGS: 6 18:13:48 -514.246889 36.8006 BFGS: 7 18:13:48 -516.569998 34.0549 BFGS: 8 18:13:48 -518.687323 31.7738 BFGS: 9 18:13:48 -520.653027 29.7974 BFGS: 10 18:13:48 -522.509901 28.0936 BFGS: 11 18:13:49 -524.278639 26.5852 BFGS: 12 18:13:49 -525.982614 25.2367 BFGS: 13 18:13:50 -527.629430 24.0141 BFGS: 14 18:13:50 -529.229995 22.9195 BFGS: 15 18:13:50 -530.790127 21.9155 BFGS: 16 18:13:51 -532.316216 21.0038 BFGS: 17 18:13:51 -533.792971 20.1700 BFGS: 18 18:13:52 -535.219838 19.4172 BFGS: 19 18:13:53 -536.602192 18.7249 BFGS: 20 18:13:53 -537.941100 18.0948 BFGS: 21 18:13:53 -539.240111 17.5115 BFGS: 22 18:13:54 -540.499920 16.9771 BFGS: 23 18:13:54 -541.723087 16.4791 BFGS: 24 18:13:54 -542.910507 16.0215 BFGS: 25 18:13:54 -544.066091 15.5905 BFGS: 26 18:13:55 -545.187392 15.1941 BFGS: 27 18:13:55 -546.276503 14.8166 BFGS: 28 18:13:55 -547.332851 14.4698 BFGS: 29 18:13:56 -548.358899 14.1307 BFGS: 30 18:13:56 -549.354564 13.8239 BFGS: 31 18:13:57 -550.321165 13.5250 BFGS: 32 18:13:57 -551.257360 13.2541 BFGS: 33 18:13:57 -552.166284 12.9816 BFGS: 34 18:13:58 -553.045769 12.7408 BFGS: 35 18:13:58 -553.899642 12.4898 BFGS: 36 18:13:58 -554.724592 12.2749 BFGS: 37 18:13:59 -555.525169 12.0435 BFGS: 38 18:13:59 -556.299171 11.8587 BFGS: 39 18:13:59 -557.048547 11.6490 BFGS: 40 18:14:00 -557.773530 11.4639 BFGS: 41 18:14:00 -558.475178 11.2743 BFGS: 42 18:14:01 -559.153070 11.0991 BFGS: 43 18:14:01 -559.809366 10.9243 BFGS: 44 18:14:02 -560.444032 10.7579 BFGS: 45 18:14:02 -561.059782 10.5966 BFGS: 46 18:14:02 -561.656547 10.4604 BFGS: 47 18:14:03 -562.234196 10.3046 BFGS: 48 18:14:03 -562.792596 10.1624 BFGS: 49 18:14:03 -563.333207 10.0130 BFGS: 50 18:14:04 -563.855877 9.8823 BFGS: 51 18:14:04 -564.362366 9.7350 BFGS: 52 18:14:04 -564.852116 9.6185 BFGS: 53 18:14:04 -565.327536 9.4720 BFGS: 54 18:14:05 -565.787670 9.3640 BFGS: 55 18:14:05 -566.234557 9.2292 BFGS: 56 18:14:06 -566.667658 9.1189 BFGS: 57 18:14:06 -567.088277 8.9992 BFGS: 58 18:14:06 -567.496788 8.8883 BFGS: 59 18:14:07 -567.893322 8.7776 BFGS: 60 18:14:07 -568.278757 8.6699 BFGS: 61 18:14:07 -568.653439 8.5665 BFGS: 62 18:14:07 -569.018185 8.4623 BFGS: 63 18:14:08 -569.373256 8.3658 BFGS: 64 18:14:08 -569.719543 8.2649 BFGS: 65 18:14:08 -570.057140 8.1752 BFGS: 66 18:14:08 -570.387166 8.0780 BFGS: 67 18:14:09 -570.710042 7.9943 BFGS: 68 18:14:09 -571.025890 7.9035 BFGS: 69 18:14:09 -571.335066 7.8236 BFGS: 70 18:14:09 -571.638162 7.7391 BFGS: 71 18:14:09 -571.935308 7.6623 BFGS: 72 18:14:10 -572.227128 7.5838 BFGS: 73 18:14:10 -572.513893 7.5105 BFGS: 74 18:14:10 -572.796126 7.4366 BFGS: 75 18:14:11 -573.074121 7.3839 BFGS: 76 18:14:11 -573.348303 7.3152 BFGS: 77 18:14:11 -573.618573 7.2509 BFGS: 78 18:14:12 -573.885374 7.1871 BFGS: 79 18:14:12 -574.148841 7.1269 BFGS: 80 18:14:12 -574.409332 7.0676 BFGS: 81 18:14:12 -574.666996 7.0116 BFGS: 82 18:14:13 -574.922569 6.9568 BFGS: 83 18:14:13 -575.175985 6.9038 BFGS: 84 18:14:14 -575.426980 6.8553 BFGS: 85 18:14:14 -575.676373 6.8073 BFGS: 86 18:14:14 -575.923854 6.7622 BFGS: 87 18:14:15 -576.169849 6.7199 BFGS: 88 18:14:15 -576.414354 6.6774 BFGS: 89 18:14:15 -576.657522 6.6404 BFGS: 90 18:14:15 -576.899625 6.6009 BFGS: 91 18:14:15 -577.140571 6.5683 BFGS: 92 18:14:15 -577.380760 6.5331 BFGS: 93 18:14:16 -577.620042 6.5036 BFGS: 94 18:14:16 -577.858771 6.4732 BFGS: 95 18:14:16 -578.096871 6.4467 BFGS: 96 18:14:16 -578.334586 6.4208 BFGS: 97 18:14:16 -578.571915 6.3977 BFGS: 98 18:14:16 -578.809283 6.3640 BFGS: 99 18:14:16 -579.046486 6.3445 BFGS: 100 18:14:17 -579.283514 6.3275 BFGS: 101 18:14:17 -579.520576 6.3119 BFGS: 102 18:14:17 -579.757640 6.2982 BFGS: 103 18:14:17 -579.994842 6.2862 BFGS: 104 18:14:18 -580.232182 6.2761 BFGS: 105 18:14:18 -580.469744 6.2677 BFGS: 106 18:14:18 -580.707504 6.2613 BFGS: 107 18:14:18 -580.945681 6.2565 BFGS: 108 18:14:19 -581.184368 6.2532 BFGS: 109 18:14:19 -581.423752 6.2512 BFGS: 110 18:14:19 -581.663910 6.2503 BFGS: 111 18:14:19 -581.905019 6.2505 BFGS: 112 18:14:19 -582.147154 6.2516 BFGS: 113 18:14:19 -582.390482 6.2535 BFGS: 114 18:14:19 -582.635206 6.2561 BFGS: 115 18:14:19 -582.881780 6.2591 BFGS: 116 18:14:20 -583.129685 6.2626 BFGS: 117 18:14:20 -583.379406 6.2667 BFGS: 118 18:14:20 -583.630688 6.2711 BFGS: 119 18:14:20 -583.884005 6.2761 BFGS: 120 18:14:20 -584.139087 6.2811 BFGS: 121 18:14:20 -584.396444 6.2869 BFGS: 122 18:14:20 -584.655726 6.2921 BFGS: 123 18:14:20 -584.917585 6.2989 BFGS: 124 18:14:20 -585.181413 6.3034 BFGS: 125 18:14:20 -585.448518 6.3129 BFGS: 126 18:14:20 -585.683343 6.3665 BFGS: 127 18:14:21 -585.961799 6.3647 BFGS: 128 18:14:21 -586.235567 6.3722 BFGS: 129 18:14:21 -586.518282 6.3870 BFGS: 130 18:14:21 -586.799273 6.3943 BFGS: 131 18:14:21 -587.094629 6.3782 BFGS: 132 18:14:21 -587.387831 6.3687 BFGS: 133 18:14:21 -587.679164 6.3763 BFGS: 134 18:14:21 -587.975700 6.3786 BFGS: 135 18:14:21 -588.274017 6.3841 BFGS: 136 18:14:21 -588.577135 6.3880 BFGS: 137 18:14:22 -588.882194 6.3938 BFGS: 138 18:14:22 -589.192497 6.3985 BFGS: 139 18:14:22 -589.504507 6.4051 BFGS: 140 18:14:22 -589.823653 6.4098 BFGS: 141 18:14:22 -590.140003 6.4186 BFGS: 142 18:14:22 -590.402391 6.4386 BFGS: 143 18:14:23 -590.741131 6.4389 BFGS: 144 18:14:23 -591.072853 6.4464 BFGS: 145 18:14:24 -591.414162 6.4508 BFGS: 146 18:14:24 -591.755939 6.4577 BFGS: 147 18:14:24 -592.104585 6.4645 BFGS: 148 18:14:25 -592.455259 6.4721 BFGS: 149 18:14:25 -592.812207 6.4808 BFGS: 150 18:14:25 -593.171698 6.4894 BFGS: 151 18:14:25 -593.537543 6.5001 BFGS: 152 18:14:26 -593.905933 6.5099 BFGS: 153 18:14:26 -594.281517 6.5226 BFGS: 154 18:14:26 -594.659876 6.5330 BFGS: 155 18:14:26 -595.046300 6.5492 BFGS: 156 18:14:26 -595.432319 6.5576 BFGS: 157 18:14:27 -595.838807 6.5788 BFGS: 158 18:14:27 -596.240327 6.6065 BFGS: 159 18:14:27 -596.642774 6.6197 BFGS: 160 18:14:27 -597.057693 6.6380 BFGS: 161 18:14:28 -597.445787 6.6587 BFGS: 162 18:14:28 -597.854796 6.6768 BFGS: 163 18:14:28 -598.288605 6.7015 BFGS: 164 18:14:28 -598.718840 6.7170 BFGS: 165 18:14:29 -599.162429 6.7462 BFGS: 166 18:14:29 -599.603120 6.7591 BFGS: 167 18:14:29 -600.068468 6.8159 BFGS: 168 18:14:29 -600.531453 6.8684 BFGS: 169 18:14:30 -600.996349 6.9101 BFGS: 170 18:14:30 -601.466108 6.9478 BFGS: 171 18:14:30 -601.941962 6.9839 BFGS: 172 18:14:31 -602.424910 7.0200 BFGS: 173 18:14:31 -602.914025 7.0559 BFGS: 174 18:14:31 -603.409991 7.0923 BFGS: 175 18:14:31 -603.912732 7.1300 BFGS: 176 18:14:31 -604.422447 7.1690 BFGS: 177 18:14:32 -604.939220 7.2095 BFGS: 178 18:14:32 -605.463203 7.2516 BFGS: 179 18:14:32 -605.994518 7.2953 BFGS: 180 18:14:32 -606.533312 7.3407 BFGS: 181 18:14:32 -607.079723 7.3879 BFGS: 182 18:14:33 -607.633900 7.4369 BFGS: 183 18:14:33 -608.195993 7.4876 BFGS: 184 18:14:33 -608.766170 7.5852 BFGS: 185 18:14:33 -609.344624 7.7045 BFGS: 186 18:14:33 -609.931451 7.8259 BFGS: 187 18:14:33 -610.526875 7.9490 BFGS: 188 18:14:34 -611.131032 8.0742 BFGS: 189 18:14:34 -611.744221 8.1996 BFGS: 190 18:14:34 -612.367520 8.3517 BFGS: 191 18:14:34 -613.000714 8.4832 BFGS: 192 18:14:34 -613.643263 8.6173 BFGS: 193 18:14:35 -614.295730 8.7518 BFGS: 194 18:14:35 -614.958042 8.8894 BFGS: 195 18:14:35 -615.630590 9.0283 BFGS: 196 18:14:35 -616.313507 9.1697 BFGS: 197 18:14:36 -617.007093 9.3128 BFGS: 198 18:14:36 -617.711566 9.4582 BFGS: 199 18:14:36 -618.427208 9.6056 BFGS: 200 18:14:36 -619.154373 9.7587 BFGS: 201 18:14:37 -619.893098 9.9098 BFGS: 202 18:14:37 -620.643958 10.0630 BFGS: 203 18:14:37 -621.407098 10.2191 BFGS: 204 18:14:37 -622.183012 10.3841 BFGS: 205 18:14:37 -622.972360 10.5430 BFGS: 206 18:14:38 -623.775028 10.7058 BFGS: 207 18:14:38 -624.591453 10.8707 BFGS: 208 18:14:38 -625.422030 11.0379 BFGS: 209 18:14:38 -626.267198 11.2075 BFGS: 210 18:14:38 -627.127406 11.3794 BFGS: 211 18:14:38 -628.003137 11.5538 BFGS: 212 18:14:38 -628.894898 11.7306 BFGS: 213 18:14:38 -629.803232 11.9098 BFGS: 214 18:14:39 -630.728716 12.0915 BFGS: 215 18:14:39 -631.671968 12.2758 BFGS: 216 18:14:39 -632.633645 12.4627 BFGS: 217 18:14:39 -633.615044 12.6668 BFGS: 218 18:14:39 -634.617703 12.8606 BFGS: 219 18:14:39 -635.640832 13.0569 BFGS: 220 18:14:39 -636.685600 13.2546 BFGS: 221 18:14:39 -637.752866 13.4558 BFGS: 222 18:14:39 -638.843757 13.6592 BFGS: 223 18:14:39 -639.959363 13.8789 BFGS: 224 18:14:39 -641.101594 14.0870 BFGS: 225 18:14:39 -642.271133 14.2991 BFGS: 226 18:14:40 -643.469343 14.5142 BFGS: 227 18:14:40 -644.697725 14.7323 BFGS: 228 18:14:40 -645.957912 14.9532 BFGS: 229 18:14:40 -647.251652 15.1769 BFGS: 230 18:14:40 -648.580820 15.4034 BFGS: 231 18:14:40 -649.947411 15.6325 BFGS: 232 18:14:40 -651.353540 15.8642 BFGS: 233 18:14:41 -652.801429 16.0982 BFGS: 234 18:14:41 -654.293392 16.3344 BFGS: 235 18:14:41 -655.831873 16.5856 BFGS: 236 18:14:41 -657.418807 16.8248 BFGS: 237 18:14:42 -659.057308 17.0653 BFGS: 238 18:14:42 -660.749654 17.3065 BFGS: 239 18:14:42 -662.498765 17.5616 BFGS: 240 18:14:43 -664.307308 17.8035 BFGS: 241 18:14:43 -666.175937 18.0457 BFGS: 242 18:14:43 -668.106861 18.2843 BFGS: 243 18:14:43 -670.099415 18.5194 BFGS: 244 18:14:44 -672.153761 18.7504 BFGS: 245 18:14:44 -674.269192 18.9763 BFGS: 246 18:14:44 -676.443997 19.1962 BFGS: 247 18:14:44 -678.675504 19.4084 BFGS: 248 18:14:45 -680.958788 19.6118 BFGS: 249 18:14:45 -683.287628 19.8052 BFGS: 250 18:14:45 -685.653883 19.9872 BFGS: 251 18:14:45 -688.047260 20.1566 BFGS: 252 18:14:45 -690.455242 20.3300 BFGS: 253 18:14:46 -692.858979 20.4710 BFGS: 254 18:14:46 -695.245393 20.5966 BFGS: 255 18:14:46 -697.591680 20.7061 BFGS: 256 18:14:46 -699.897742 20.8068 BFGS: 257 18:14:46 -702.149641 20.8938 BFGS: 258 18:14:47 -704.339208 20.9720 BFGS: 259 18:14:47 -706.463644 21.0709 BFGS: 260 18:14:47 -708.528511 21.1505 BFGS: 261 18:14:47 -710.533815 21.2298 BFGS: 262 18:14:47 -712.485841 21.2870 BFGS: 263 18:14:47 -714.388169 21.3626 BFGS: 264 18:14:47 -716.246499 21.4177 BFGS: 265 18:14:48 -718.066036 21.4726 BFGS: 266 18:14:48 -719.851836 21.5267 BFGS: 267 18:14:48 -721.608575 21.5804 BFGS: 268 18:14:48 -723.340286 21.6338 BFGS: 269 18:14:48 -725.050494 21.6867 BFGS: 270 18:14:48 -726.742323 21.7491 BFGS: 271 18:14:48 -728.419088 21.8105 BFGS: 272 18:14:48 -730.082529 21.8632 BFGS: 273 18:14:48 -731.734095 21.9137 BFGS: 274 18:14:48 -733.375410 21.9632 BFGS: 275 18:14:49 -735.007616 22.0113 BFGS: 276 18:14:49 -736.632354 22.0731 BFGS: 277 18:14:49 -738.249690 22.1186 BFGS: 278 18:14:49 -739.860715 22.1620 BFGS: 279 18:14:49 -741.465836 22.2032 BFGS: 280 18:14:49 -743.065398 22.2418 BFGS: 281 18:14:49 -744.659633 22.2779 BFGS: 282 18:14:49 -746.249081 22.3206 BFGS: 283 18:14:49 -747.833463 22.3506 BFGS: 284 18:14:50 -749.412731 22.3768 BFGS: 285 18:14:50 -750.987779 22.4163 BFGS: 286 18:14:50 -752.558190 22.4463 BFGS: 287 18:14:50 -754.123529 22.4598 BFGS: 288 18:14:50 -755.683185 22.4685 BFGS: 289 18:14:50 -757.236953 22.4720 BFGS: 290 18:14:50 -758.784446 22.4697 BFGS: 291 18:14:51 -760.325277 22.4612 BFGS: 292 18:14:51 -761.858994 22.4461 BFGS: 293 18:14:51 -763.385103 22.4240 BFGS: 294 18:14:51 -764.903063 22.3944 BFGS: 295 18:14:51 -766.412294 22.3569 BFGS: 296 18:14:51 -767.912273 22.3208 BFGS: 297 18:14:51 -769.403170 22.2644 BFGS: 298 18:14:51 -770.883261 22.2001 BFGS: 299 18:14:52 -772.352232 22.1408 BFGS: 300 18:14:52 -773.809589 22.0568 BFGS: 301 18:14:52 -775.254069 21.9629 BFGS: 302 18:14:52 -776.684792 21.8641 BFGS: 303 18:14:52 -778.101016 21.7475 BFGS: 304 18:14:52 -779.501953 21.6201 BFGS: 305 18:14:52 -780.887632 21.5149 BFGS: 306 18:14:53 -782.256638 21.3639 BFGS: 307 18:14:53 -783.607793 21.2013 BFGS: 308 18:14:53 -784.940274 21.0265 BFGS: 309 18:14:53 -786.253282 20.8393 BFGS: 310 18:14:53 -787.546026 20.6397 BFGS: 311 18:14:54 -788.817735 20.4276 BFGS: 312 18:14:54 -790.067661 20.2029 BFGS: 313 18:14:54 -791.295079 19.9658 BFGS: 314 18:14:54 -792.499291 19.7163 BFGS: 315 18:14:54 -793.679630 19.4546 BFGS: 316 18:14:55 -794.835525 19.1877 BFGS: 317 18:14:55 -795.966521 18.9156 BFGS: 318 18:14:55 -797.072153 18.6187 BFGS: 319 18:14:55 -798.151714 18.3094 BFGS: 320 18:14:55 -799.204493 17.9894 BFGS: 321 18:14:55 -800.230159 17.6583 BFGS: 322 18:14:55 -801.228206 17.3179 BFGS: 323 18:14:56 -802.198477 16.9662 BFGS: 324 18:14:56 -803.140430 16.6052 BFGS: 325 18:14:56 -804.053778 16.2350 BFGS: 326 18:14:56 -804.938273 15.8562 BFGS: 327 18:14:56 -805.793722 15.4692 BFGS: 328 18:14:57 -806.621311 15.1222 BFGS: 329 18:14:57 -807.420467 14.7209 BFGS: 330 18:14:57 -808.190399 14.3130 BFGS: 331 18:14:57 -808.931071 13.8997 BFGS: 332 18:14:57 -809.642671 13.4811 BFGS: 333 18:14:57 -810.325341 13.0602 BFGS: 334 18:14:58 -810.979607 12.6343 BFGS: 335 18:14:58 -811.605676 12.2048 BFGS: 336 18:14:58 -812.203952 11.7742 BFGS: 337 18:14:58 -812.775158 11.3418 BFGS: 338 18:14:58 -813.320111 10.9210 BFGS: 339 18:14:58 -813.839869 10.4957 BFGS: 340 18:14:58 -814.335452 10.0662 BFGS: 341 18:14:59 -814.807840 9.6398 BFGS: 342 18:14:59 -815.258433 9.2259 BFGS: 343 18:14:59 -815.689112 9.2099 BFGS: 344 18:14:59 -816.101233 9.7983 BFGS: 345 18:14:59 -816.496650 10.3806 BFGS: 346 18:14:59 -816.877497 10.9541 BFGS: 347 18:15:00 -817.245848 11.5175 BFGS: 348 18:15:00 -817.603886 12.0735 BFGS: 349 18:15:00 -817.953987 12.6154 BFGS: 350 18:15:00 -818.298371 13.1466 BFGS: 351 18:15:00 -818.639515 13.6636 BFGS: 352 18:15:00 -818.979266 14.1743 BFGS: 353 18:15:01 -819.320003 14.6559 BFGS: 354 18:15:01 -819.662970 15.1458 BFGS: 355 18:15:01 -820.010577 15.5858 BFGS: 356 18:15:01 -820.362819 16.0627 BFGS: 357 18:15:01 -820.722695 16.4499 BFGS: 358 18:15:01 -821.087551 16.9166 BFGS: 359 18:15:01 -821.461530 17.2634 BFGS: 360 18:15:02 -821.842064 17.6990 BFGS: 361 18:15:02 -822.233014 18.0360 BFGS: 362 18:15:02 -822.632052 18.4164 BFGS: 363 18:15:02 -823.042101 18.7479 BFGS: 364 18:15:02 -823.461558 19.0879 BFGS: 365 18:15:02 -823.890988 19.3976 BFGS: 366 18:15:02 -824.330605 19.6996 BFGS: 367 18:15:02 -824.779512 19.9841 BFGS: 368 18:15:03 -825.238134 20.2535 BFGS: 369 18:15:03 -825.706279 20.5080 BFGS: 370 18:15:03 -826.183834 20.7443 BFGS: 371 18:15:03 -826.670577 20.9653 BFGS: 372 18:15:03 -827.166345 21.1688 BFGS: 373 18:15:03 -827.671064 21.3553 BFGS: 374 18:15:03 -828.184330 21.5252 BFGS: 375 18:15:04 -828.706059 21.6758 BFGS: 376 18:15:04 -829.236253 21.8070 BFGS: 377 18:15:04 -829.774113 21.9176 BFGS: 378 18:15:04 -830.319897 22.0098 BFGS: 379 18:15:04 -830.873607 22.0778 BFGS: 380 18:15:04 -831.435007 22.1242 BFGS: 381 18:15:04 -832.004050 22.1450 BFGS: 382 18:15:04 -832.580577 22.1408 BFGS: 383 18:15:05 -833.164533 22.1089 BFGS: 384 18:15:05 -833.755817 22.0484 BFGS: 385 18:15:05 -834.355474 21.9396 BFGS: 386 18:15:05 -834.959314 21.8163 BFGS: 387 18:15:05 -835.570487 21.6639 BFGS: 388 18:15:05 -836.189566 21.4700 BFGS: 389 18:15:05 -836.815109 21.2404 BFGS: 390 18:15:05 -837.448283 20.9634 BFGS: 391 18:15:06 -838.089300 20.6406 BFGS: 392 18:15:06 -838.739178 20.2731 BFGS: 393 18:15:06 -839.395727 19.8412 BFGS: 394 18:15:06 -840.061239 19.3518 BFGS: 395 18:15:06 -840.736451 18.7912 BFGS: 396 18:15:06 -841.423443 18.1553 BFGS: 397 18:15:06 -842.119036 17.4428 BFGS: 398 18:15:07 -842.828165 16.6211 BFGS: 399 18:15:07 -843.553159 15.6904 BFGS: 400 18:15:07 -844.296792 14.6200 BFGS: 401 18:15:07 -845.057711 13.4018 BFGS: 402 18:15:07 -845.777800 12.1179 BFGS: 403 18:15:07 -846.460748 10.7893 BFGS: 404 18:15:07 -847.111084 9.4189 BFGS: 405 18:15:07 -847.736203 8.0326 BFGS: 406 18:15:08 -848.340277 7.3953 BFGS: 407 18:15:08 -848.929124 7.2809 BFGS: 408 18:15:08 -849.506136 7.0608 BFGS: 409 18:15:08 -850.073687 6.6940 BFGS: 410 18:15:08 -850.630095 6.1872 BFGS: 411 18:15:08 -851.171409 5.5294 BFGS: 412 18:15:08 -851.690402 4.7111 BFGS: 413 18:15:09 -852.177094 3.7484 BFGS: 414 18:15:09 -852.614177 2.5599 BFGS: 415 18:15:09 -852.907232 2.0237 BFGS: 416 18:15:09 -853.101960 1.8878 BFGS: 417 18:15:09 -853.226916 1.4515 BFGS: 418 18:15:09 -853.301295 1.2131 BFGS: 419 18:15:10 -853.331265 1.3404 BFGS: 420 18:15:10 -853.359499 1.1200 BFGS: 421 18:15:10 -853.368688 1.1879 BFGS: 422 18:15:10 -853.376749 1.2159 BFGS: 423 18:15:10 -853.385672 1.1016 BFGS: 424 18:15:10 -853.392856 0.9199 BFGS: 425 18:15:11 -853.399236 0.6999 BFGS: 426 18:15:11 -853.403668 0.5768 BFGS: 427 18:15:11 -853.412325 0.4004 BFGS: 428 18:15:11 -853.424065 0.3079 BFGS: 429 18:15:11 -853.432660 0.1993 BFGS: 430 18:15:11 -853.437028 0.1027 BFGS: 431 18:15:11 -853.437363 0.0581 BFGS: 432 18:15:12 -853.437416 0.0292 BFGS: 433 18:15:12 -853.437434 0.0087 BFGS: 434 18:15:12 -853.437438 0.0017 BFGS: 435 18:15:12 -853.437438 0.0002 BFGS: 436 18:15:12 -853.437438 0.0001 BFGS: 437 18:15:12 -853.437438 0.0000 BFGS: 438 18:15:13 -853.437438 0.0000 BFGS: 439 18:15:13 -853.437438 0.0000 BFGS: 440 18:15:13 -853.437438 0.0000 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