element(s): ['B', 'C', 'N'] AFLOW prototype label: A3B10C3_oP32_51_2ef_e3f3k_ek Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'y9', 'z9', 'y10', 'z10', 'y11', 'z11', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.9862', '0.62783301', '1.085773', '0.3435412', '0.0049706804', '0.8367538', '0.51886648', '0.50762995', '0.83716347', '0.33378711', '0.0038039552', '0.24528825', '0.59553738', '0.74107126', '0.08906855', '0.74096808', '0.25295495', '0.24861964', '0.75462604'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'N'] representative atom coordinates = [[0.25 0. 0.3435412 ] [0.25 0. 0.00497068] [0.25 0.5 0.50762995] [0.25 0. 0.8367538 ] [0.25 0.5 0.83716347] [0.25 0.5 0.33378711] [0.25 0.5 0.00380396] [0.25 0.24528825 0.59553738] [0.25 0.74107126 0.08906855] [0.25 0.74096808 0.25295495] [0.25 0. 0.51886648] [0.25 0.24861964 0.75462604]] spacegroup = 51 cell = [[7.9862, 0, 0], [0, 5.014, 0], [0, 0, 8.6712]] ========================================= Step Time Energy fmax BFGS: 0 16:32:45 -316.572287 41.877825 BFGS: 1 16:32:45 -324.321534 33.022933 BFGS: 2 16:32:45 -329.286855 28.067988 BFGS: 3 16:32:46 -332.802158 22.156391 BFGS: 4 16:32:46 -335.442264 21.224587 BFGS: 5 16:32:46 -337.804988 19.905855 BFGS: 6 16:32:46 -339.705700 18.422648 BFGS: 7 16:32:46 -341.591648 17.010917 BFGS: 8 16:32:46 -343.354618 16.825496 BFGS: 9 16:32:46 -345.034734 15.109813 BFGS: 10 16:32:46 -346.762542 14.107081 BFGS: 11 16:32:47 -348.484781 12.970561 BFGS: 12 16:32:47 -350.239945 11.658223 BFGS: 13 16:32:47 -352.032891 10.510399 BFGS: 14 16:32:47 -353.879025 9.158191 BFGS: 15 16:32:47 -355.756179 7.831513 BFGS: 16 16:32:47 -357.674768 6.964081 BFGS: 17 16:32:47 -359.629407 7.098324 BFGS: 18 16:32:47 -361.604193 7.467935 BFGS: 19 16:32:47 -363.562602 7.636429 BFGS: 20 16:32:47 -365.504174 7.973403 BFGS: 21 16:32:47 -367.406022 8.089757 BFGS: 22 16:32:47 -369.264123 8.148996 BFGS: 23 16:32:48 -371.031026 8.117905 BFGS: 24 16:32:48 -372.698614 8.017490 BFGS: 25 16:32:48 -374.275651 8.182851 BFGS: 26 16:32:48 -375.787803 9.934765 BFGS: 27 16:32:48 -377.296138 11.711145 BFGS: 28 16:32:48 -378.907291 13.503247 BFGS: 29 16:32:48 -380.743172 15.265711 BFGS: 30 16:32:48 -382.638021 16.898536 BFGS: 31 16:32:48 -384.758910 18.362916 BFGS: 32 16:32:48 -387.170462 19.580470 BFGS: 33 16:32:48 -389.666308 20.407439 BFGS: 34 16:32:48 -392.050850 20.869236 BFGS: 35 16:32:48 -395.198391 21.251152 BFGS: 36 16:32:49 -399.171525 21.528028 BFGS: 37 16:32:49 -403.735484 21.594277 BFGS: 38 16:32:49 -408.184762 21.233580 BFGS: 39 16:32:49 -411.520538 20.218732 BFGS: 40 16:32:49 -413.850500 18.992102 BFGS: 41 16:32:49 -415.962071 17.972113 BFGS: 42 16:32:49 -417.844537 17.460540 BFGS: 43 16:32:50 -419.551739 17.459956 BFGS: 44 16:32:50 -420.890594 17.851964 BFGS: 45 16:32:50 -421.517302 18.015014 BFGS: 46 16:32:50 -422.304907 18.140527 BFGS: 47 16:32:50 -423.137348 18.247039 BFGS: 48 16:32:50 -423.961912 19.080530 BFGS: 49 16:32:51 -424.814749 21.108384 BFGS: 50 16:32:51 -425.665157 23.084845 BFGS: 51 16:32:51 -426.523287 24.773102 BFGS: 52 16:32:51 -427.376184 26.320113 BFGS: 53 16:32:51 -428.230229 27.680078 BFGS: 54 16:32:51 -429.076345 28.959885 BFGS: 55 16:32:51 -429.919712 30.088382 BFGS: 56 16:32:52 -430.751113 31.188235 BFGS: 57 16:32:52 -431.580615 32.162242 BFGS: 58 16:32:52 -432.400514 33.077930 BFGS: 59 16:32:52 -433.216181 33.916719 BFGS: 60 16:32:52 -434.027701 34.675420 BFGS: 61 16:32:52 -434.834393 35.393786 BFGS: 62 16:32:52 -435.637544 36.077039 BFGS: 63 16:32:52 -436.444811 36.639652 BFGS: 64 16:32:53 -437.250542 37.215738 BFGS: 65 16:32:53 -438.064508 37.664853 BFGS: 66 16:32:53 -438.878762 38.132499 BFGS: 67 16:32:53 -439.703613 38.476331 BFGS: 68 16:32:53 -440.531080 38.826981 BFGS: 69 16:32:53 -441.352476 39.217633 BFGS: 70 16:32:53 -442.174722 39.508412 BFGS: 71 16:32:53 -442.986374 39.801763 BFGS: 72 16:32:54 -443.788840 40.026474 BFGS: 73 16:32:54 -444.573152 40.250979 BFGS: 74 16:32:54 -445.339729 40.407446 BFGS: 75 16:32:54 -446.080560 40.578643 BFGS: 76 16:32:54 -446.797986 40.661217 BFGS: 77 16:32:54 -447.486611 40.741938 BFGS: 78 16:32:54 -448.150782 40.808965 BFGS: 79 16:32:54 -448.788439 40.784377 BFGS: 80 16:32:55 -449.408590 40.932641 BFGS: 81 16:32:55 -450.010433 40.769705 BFGS: 82 16:32:55 -450.603240 40.981987 BFGS: 83 16:32:55 -451.192114 40.792012 BFGS: 84 16:32:55 -451.777804 41.017839 BFGS: 85 16:32:55 -452.374980 40.721468 BFGS: 86 16:32:55 -452.956158 41.060332 BFGS: 87 16:32:55 -453.536070 40.790253 BFGS: 88 16:32:56 -454.097511 40.961285 BFGS: 89 16:32:56 -454.654155 40.851019 BFGS: 90 16:32:56 -455.198616 40.896367 BFGS: 91 16:32:56 -455.734401 40.828885 BFGS: 92 16:32:56 -456.259276 40.847189 BFGS: 93 16:32:56 -456.776584 40.769510 BFGS: 94 16:32:57 -457.280989 40.808061 BFGS: 95 16:32:57 -457.780182 40.697678 BFGS: 96 16:32:57 -458.268636 40.724275 BFGS: 97 16:32:57 -458.750153 40.674924 BFGS: 98 16:32:57 -459.214801 40.689581 BFGS: 99 16:32:57 -459.674014 40.620220 BFGS: 100 16:32:57 -460.123716 40.599365 BFGS: 101 16:32:58 -460.578165 40.466742 BFGS: 102 16:32:58 -461.027072 40.443120 BFGS: 103 16:32:58 -461.516223 38.340966 BFGS: 104 16:32:58 -462.076350 37.823075 BFGS: 105 16:32:58 -462.645165 37.814252 BFGS: 106 16:32:58 -463.249723 37.080628 BFGS: 107 16:32:58 -464.031992 35.037621 BFGS: 108 16:32:58 -464.658635 34.534475 BFGS: 109 16:32:59 -465.312704 34.017041 BFGS: 110 16:32:59 -466.001028 33.391406 BFGS: 111 16:32:59 -466.721948 32.737436 BFGS: 112 16:32:59 -467.482537 31.958222 BFGS: 113 16:32:59 -468.283700 31.139608 BFGS: 114 16:33:00 -469.133692 30.158156 BFGS: 115 16:33:00 -470.035461 29.165097 BFGS: 116 16:33:00 -471.000827 27.891398 BFGS: 117 16:33:00 -472.051963 26.874862 BFGS: 118 16:33:00 -473.102312 27.342486 BFGS: 119 16:33:00 -474.154548 28.100882 BFGS: 120 16:33:00 -475.210875 28.912129 BFGS: 121 16:33:01 -476.272498 29.758728 BFGS: 122 16:33:01 -477.338308 30.625472 BFGS: 123 16:33:01 -478.408316 31.491863 BFGS: 124 16:33:01 -479.483457 32.344414 BFGS: 125 16:33:01 -480.562003 33.170877 BFGS: 126 16:33:01 -481.643576 33.961497 BFGS: 127 16:33:01 -482.724674 34.720212 BFGS: 128 16:33:01 -483.811059 35.415171 BFGS: 129 16:33:01 -484.896848 36.057832 BFGS: 130 16:33:01 -485.985520 36.635300 BFGS: 131 16:33:02 -487.074158 37.155044 BFGS: 132 16:33:02 -488.166108 38.134668 BFGS: 133 16:33:02 -489.258297 40.932617 BFGS: 134 16:33:02 -490.354780 43.603747 BFGS: 135 16:33:02 -491.450912 46.126178 BFGS: 136 16:33:02 -492.552557 48.510478 BFGS: 137 16:33:02 -493.651286 50.727552 BFGS: 138 16:33:02 -494.753416 52.780011 BFGS: 139 16:33:02 -495.848316 54.631449 BFGS: 140 16:33:03 -496.938057 56.274902 BFGS: 141 16:33:03 -498.009390 57.705487 BFGS: 142 16:33:03 -499.070617 58.886119 BFGS: 143 16:33:03 -500.085692 59.841912 BFGS: 144 16:33:03 -501.083479 60.448027 BFGS: 145 16:33:03 -501.989985 60.849789 BFGS: 146 16:33:04 -502.869120 60.757544 BFGS: 147 16:33:04 -503.606587 60.542245 BFGS: 148 16:33:04 -504.302843 59.674533 BFGS: 149 16:33:04 -504.848735 58.749785 BFGS: 150 16:33:04 -505.349737 57.176176 BFGS: 151 16:33:04 -505.771783 55.522923 BFGS: 152 16:33:05 -506.205530 53.427797 BFGS: 153 16:33:05 -506.656014 51.262941 BFGS: 154 16:33:05 -507.170457 48.820578 BFGS: 155 16:33:05 -507.738394 46.296427 BFGS: 156 16:33:05 -508.377036 43.420190 BFGS: 157 16:33:06 -509.057998 40.419583 BFGS: 158 16:33:06 -509.799659 36.770596 BFGS: 159 16:33:06 -510.543012 33.091735 BFGS: 160 16:33:06 -511.313654 28.418333 BFGS: 161 16:33:06 -512.031022 23.904053 BFGS: 162 16:33:07 -512.627259 19.216514 BFGS: 163 16:33:07 -513.162793 15.260193 BFGS: 164 16:33:07 -513.604783 13.304985 BFGS: 165 16:33:07 -513.982486 11.111317 BFGS: 166 16:33:07 -514.285181 8.609264 BFGS: 167 16:33:07 -514.538310 6.291382 BFGS: 168 16:33:08 -514.754106 5.066842 BFGS: 169 16:33:08 -514.998423 7.080695 BFGS: 170 16:33:08 -515.272491 7.323104 BFGS: 171 16:33:08 -515.537310 7.839491 BFGS: 172 16:33:08 -515.793835 8.227216 BFGS: 173 16:33:08 -516.044074 8.568521 BFGS: 174 16:33:09 -516.287052 8.827108 BFGS: 175 16:33:09 -516.527976 9.196123 BFGS: 176 16:33:09 -516.768181 9.525545 BFGS: 177 16:33:09 -517.005452 9.668161 BFGS: 178 16:33:09 -517.243910 9.811415 BFGS: 179 16:33:09 -517.494005 9.870150 BFGS: 180 16:33:09 -517.753893 9.913439 BFGS: 181 16:33:10 -518.015642 10.000099 BFGS: 182 16:33:10 -518.281921 10.060012 BFGS: 183 16:33:10 -518.554096 10.089048 BFGS: 184 16:33:10 -518.828113 10.141444 BFGS: 185 16:33:10 -519.106382 10.158310 BFGS: 186 16:33:10 -519.388397 10.170914 BFGS: 187 16:33:10 -519.677454 10.153751 BFGS: 188 16:33:11 -519.968135 10.137196 BFGS: 189 16:33:11 -520.261076 10.107373 BFGS: 190 16:33:11 -520.557133 10.073949 BFGS: 191 16:33:11 -520.857715 10.020694 BFGS: 192 16:33:11 -521.160620 9.972480 BFGS: 193 16:33:11 -521.471357 9.907270 BFGS: 194 16:33:11 -521.782579 9.845437 BFGS: 195 16:33:11 -522.095168 9.779192 BFGS: 196 16:33:12 -522.410122 9.716085 BFGS: 197 16:33:12 -522.727833 9.639699 BFGS: 198 16:33:12 -523.048661 9.550301 BFGS: 199 16:33:12 -523.371114 9.484993 BFGS: 200 16:33:12 -523.696631 9.399603 BFGS: 201 16:33:12 -524.024148 9.321338 BFGS: 202 16:33:12 -524.354351 9.228510 BFGS: 203 16:33:13 -524.686368 9.151431 BFGS: 204 16:33:13 -525.020599 9.068056 BFGS: 205 16:33:13 -525.357161 8.991189 BFGS: 206 16:33:13 -525.698719 8.893862 BFGS: 207 16:33:13 -526.045013 8.801388 BFGS: 208 16:33:13 -526.392442 8.708184 BFGS: 209 16:33:13 -526.741640 8.621418 BFGS: 210 16:33:13 -527.093772 8.529054 BFGS: 211 16:33:13 -527.449361 8.438648 BFGS: 212 16:33:14 -527.807025 8.343085 BFGS: 213 16:33:14 -528.168954 8.247768 BFGS: 214 16:33:14 -528.533466 8.157149 BFGS: 215 16:33:14 -528.902277 8.058823 BFGS: 216 16:33:14 -529.276080 7.953639 BFGS: 217 16:33:14 -529.652829 8.030297 BFGS: 218 16:33:14 -530.031779 8.118649 BFGS: 219 16:33:15 -530.413684 8.215002 BFGS: 220 16:33:15 -530.798800 8.313573 BFGS: 221 16:33:15 -531.187296 8.412963 BFGS: 222 16:33:15 -531.579183 8.513228 BFGS: 223 16:33:15 -531.974654 8.612902 BFGS: 224 16:33:15 -532.373801 8.712257 BFGS: 225 16:33:15 -532.776984 8.811094 BFGS: 226 16:33:15 -533.184830 8.902727 BFGS: 227 16:33:16 -533.596420 8.993866 BFGS: 228 16:33:16 -534.012060 9.087539 BFGS: 229 16:33:16 -534.432132 9.158435 BFGS: 230 16:33:16 -534.858245 9.254026 BFGS: 231 16:33:16 -535.288066 9.341905 BFGS: 232 16:33:16 -535.722399 9.430921 BFGS: 233 16:33:16 -536.161771 9.518026 BFGS: 234 16:33:17 -536.607028 9.585373 BFGS: 235 16:33:17 -537.056870 9.638012 BFGS: 236 16:33:17 -537.514219 9.711334 BFGS: 237 16:33:17 -537.976173 9.780364 BFGS: 238 16:33:17 -538.444819 9.842579 BFGS: 239 16:33:17 -538.918151 9.916207 BFGS: 240 16:33:17 -539.400303 9.938228 BFGS: 241 16:33:17 -539.889321 9.997660 BFGS: 242 16:33:18 -540.383545 10.047649 BFGS: 243 16:33:18 -540.885253 10.099600 BFGS: 244 16:33:18 -541.392232 10.139530 BFGS: 245 16:33:18 -541.904951 10.191967 BFGS: 246 16:33:18 -542.423970 10.239346 BFGS: 247 16:33:18 -542.949295 10.322651 BFGS: 248 16:33:18 -543.481380 10.446683 BFGS: 249 16:33:19 -544.021392 10.607167 BFGS: 250 16:33:19 -544.568635 10.734985 BFGS: 251 16:33:19 -545.122477 10.865133 BFGS: 252 16:33:19 -545.683135 10.996308 BFGS: 253 16:33:19 -546.251118 11.129222 BFGS: 254 16:33:19 -546.826535 11.266630 BFGS: 255 16:33:20 -547.410632 11.407427 BFGS: 256 16:33:20 -548.001927 11.545879 BFGS: 257 16:33:20 -548.600468 11.686212 BFGS: 258 16:33:20 -549.206687 11.828411 BFGS: 259 16:33:20 -549.820578 11.972561 BFGS: 260 16:33:20 -550.442386 12.118660 BFGS: 261 16:33:20 -551.072220 12.272165 BFGS: 262 16:33:21 -551.710293 12.422385 BFGS: 263 16:33:21 -552.356550 12.574698 BFGS: 264 16:33:21 -553.011136 12.729114 BFGS: 265 16:33:21 -553.674984 12.919045 BFGS: 266 16:33:21 -554.349183 13.099817 BFGS: 267 16:33:21 -555.032670 13.275004 BFGS: 268 16:33:22 -555.725138 13.439335 BFGS: 269 16:33:22 -556.426118 13.612643 BFGS: 270 16:33:22 -557.136685 13.788346 BFGS: 271 16:33:22 -557.856240 13.959979 BFGS: 272 16:33:22 -558.585218 14.134035 BFGS: 273 16:33:22 -559.323587 14.323596 BFGS: 274 16:33:23 -560.072529 14.505545 BFGS: 275 16:33:23 -560.831967 14.687636 BFGS: 276 16:33:23 -561.600549 14.885134 BFGS: 277 16:33:23 -562.379418 15.089609 BFGS: 278 16:33:23 -563.168953 15.280097 BFGS: 279 16:33:23 -563.970572 15.541772 BFGS: 280 16:33:24 -564.784009 15.739003 BFGS: 281 16:33:24 -565.607577 15.939106 BFGS: 282 16:33:24 -566.441584 16.142131 BFGS: 283 16:33:24 -567.286256 16.348136 BFGS: 284 16:33:24 -568.141746 16.573895 BFGS: 285 16:33:24 -569.009408 16.794067 BFGS: 286 16:33:24 -569.888038 17.009745 BFGS: 287 16:33:25 -570.778055 17.234873 BFGS: 288 16:33:25 -571.679707 17.457105 BFGS: 289 16:33:25 -572.593402 17.691025 BFGS: 290 16:33:25 -573.519514 17.936773 BFGS: 291 16:33:25 -574.459436 18.169807 BFGS: 292 16:33:25 -575.410953 18.441719 BFGS: 293 16:33:26 -576.375849 18.692033 BFGS: 294 16:33:26 -577.353404 18.936272 BFGS: 295 16:33:26 -578.343593 19.184074 BFGS: 296 16:33:26 -579.347091 19.452118 BFGS: 297 16:33:26 -580.364318 19.713993 BFGS: 298 16:33:26 -581.394813 19.973652 BFGS: 299 16:33:27 -582.438761 20.244760 BFGS: 300 16:33:27 -583.496287 20.512413 BFGS: 301 16:33:27 -584.567594 20.784221 BFGS: 302 16:33:27 -585.653157 21.069856 BFGS: 303 16:33:27 -586.753044 21.350152 BFGS: 304 16:33:27 -587.867514 21.646739 BFGS: 305 16:33:27 -588.997296 21.935941 BFGS: 306 16:33:27 -590.142433 22.245448 BFGS: 307 16:33:27 -591.303829 22.568327 BFGS: 308 16:33:28 -592.481793 22.871919 BFGS: 309 16:33:28 -593.674842 23.179921 BFGS: 310 16:33:28 -594.883513 23.492724 BFGS: 311 16:33:28 -596.108255 23.810282 BFGS: 312 16:33:28 -597.349506 24.144636 BFGS: 313 16:33:28 -598.608358 24.495897 BFGS: 314 16:33:28 -599.884440 24.836304 BFGS: 315 16:33:28 -601.178366 25.186180 BFGS: 316 16:33:29 -602.490079 25.535788 BFGS: 317 16:33:29 -603.820211 25.913134 BFGS: 318 16:33:29 -605.170093 26.285370 BFGS: 319 16:33:29 -606.538570 26.646410 BFGS: 320 16:33:29 -607.925669 27.012702 BFGS: 321 16:33:29 -609.331312 27.387863 BFGS: 322 16:33:29 -610.756601 27.765747 BFGS: 323 16:33:29 -612.201338 28.154428 BFGS: 324 16:33:29 -613.666215 28.547805 BFGS: 325 16:33:30 -615.151232 28.957909 BFGS: 326 16:33:30 -616.657501 29.370116 BFGS: 327 16:33:30 -618.184828 29.789801 BFGS: 328 16:33:30 -619.734031 30.235220 BFGS: 329 16:33:30 -621.305320 30.657654 BFGS: 330 16:33:30 -622.899268 31.101446 BFGS: 331 16:33:31 -624.516138 31.552372 BFGS: 332 16:33:31 -626.155992 31.995179 BFGS: 333 16:33:31 -627.818597 32.445204 BFGS: 334 16:33:31 -629.505170 32.913111 BFGS: 335 16:33:31 -631.215010 33.377515 BFGS: 336 16:33:32 -632.949557 33.859876 BFGS: 337 16:33:32 -634.708945 34.350186 BFGS: 338 16:33:32 -636.494346 34.837550 BFGS: 339 16:33:32 -638.304783 35.332314 BFGS: 340 16:33:33 -640.141249 35.834186 BFGS: 341 16:33:33 -642.003906 36.358788 BFGS: 342 16:33:33 -643.893552 36.876514 BFGS: 343 16:33:33 -645.809656 37.403028 BFGS: 344 16:33:33 -647.753765 37.937039 BFGS: 345 16:33:34 -649.725222 38.494279 BFGS: 346 16:33:34 -651.726904 39.048224 BFGS: 347 16:33:34 -653.756580 39.611324 BFGS: 348 16:33:34 -655.816656 40.186563 BFGS: 349 16:33:34 -657.905825 40.764423 BFGS: 350 16:33:35 -660.025864 41.357128 BFGS: 351 16:33:35 -662.176455 41.953002 BFGS: 352 16:33:35 -664.358931 42.571356 BFGS: 353 16:33:35 -666.573476 43.186110 BFGS: 354 16:33:35 -668.820578 43.809295 BFGS: 355 16:33:35 -671.099743 44.442838 BFGS: 356 16:33:36 -673.413299 45.095456 BFGS: 357 16:33:36 -675.760572 45.759171 BFGS: 358 16:33:36 -678.142864 46.420978 BFGS: 359 16:33:36 -680.559268 47.094159 BFGS: 360 16:33:37 -683.012049 47.775722 BFGS: 361 16:33:37 -685.499642 48.469192 BFGS: 362 16:33:37 -688.025250 49.190466 BFGS: 363 16:33:37 -690.587688 49.905605 BFGS: 364 16:33:38 -693.189648 50.627458 BFGS: 365 16:33:38 -695.827114 51.364082 BFGS: 366 16:33:38 -698.506963 52.106878 BFGS: 367 16:33:39 -701.221580 52.867139 BFGS: 368 16:33:39 -703.983989 53.630980 BFGS: 369 16:33:39 -706.743456 54.405152 BFGS: 370 16:33:39 -709.473440 55.200586 BFGS: 371 16:33:40 -712.362676 56.009450 BFGS: 372 16:33:40 -715.273644 56.814518 BFGS: 373 16:33:40 -718.232985 57.658687 BFGS: 374 16:33:40 -721.233362 58.487566 BFGS: 375 16:33:41 -724.277560 59.327778 BFGS: 376 16:33:41 -727.365409 60.181212 BFGS: 377 16:33:41 -730.498028 61.056192 BFGS: 378 16:33:42 -733.676245 61.934064 BFGS: 379 16:33:42 -736.901230 62.817921 BFGS: 380 16:33:42 -740.172439 63.729740 BFGS: 381 16:33:42 -743.491516 64.647616 BFGS: 382 16:33:43 -746.858798 65.563422 BFGS: 383 16:33:43 -750.273983 66.502090 BFGS: 384 16:33:43 -753.738378 67.444554 BFGS: 385 16:33:43 -757.252144 68.402271 BFGS: 386 16:33:44 -760.816360 69.373210 BFGS: 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BFGS: 672 16:35:06 -1572.178146 19.895370 BFGS: 673 16:35:06 -1573.168212 19.567890 BFGS: 674 16:35:07 -1574.141032 19.237163 BFGS: 675 16:35:07 -1575.097653 18.897684 BFGS: 676 16:35:08 -1576.035360 18.572594 BFGS: 677 16:35:08 -1576.957943 18.236636 BFGS: 678 16:35:08 -1577.861608 17.876987 BFGS: 679 16:35:09 -1578.747542 17.510152 BFGS: 680 16:35:09 -1579.614635 17.142613 BFGS: 681 16:35:10 -1580.462896 16.755658 BFGS: 682 16:35:10 -1581.291876 16.369499 BFGS: 683 16:35:10 -1582.100686 15.989012 BFGS: 684 16:35:11 -1582.889935 15.998175 BFGS: 685 16:35:11 -1583.658032 15.974749 BFGS: 686 16:35:11 -1584.405387 15.961676 BFGS: 687 16:35:12 -1585.131358 15.913670 BFGS: 688 16:35:12 -1585.836100 15.870559 BFGS: 689 16:35:12 -1586.518342 15.783985 BFGS: 690 16:35:13 -1587.178066 15.725246 BFGS: 691 16:35:13 -1587.814321 15.608301 BFGS: 692 16:35:14 -1588.426995 15.526511 BFGS: 693 16:35:14 -1589.015549 15.352756 BFGS: 694 16:35:14 -1589.579436 15.283486 BFGS: 695 16:35:14 -1590.117541 15.074750 BFGS: 696 16:35:15 -1590.630552 14.978711 BFGS: 697 16:35:15 -1591.116963 14.747197 BFGS: 698 16:35:15 -1591.576581 14.619231 BFGS: 699 16:35:15 -1592.008287 14.350445 BFGS: 700 16:35:16 -1592.411968 14.195283 BFGS: 701 16:35:16 -1592.786249 13.858104 BFGS: 702 16:35:17 -1593.131332 13.685428 BFGS: 703 16:35:17 -1593.446017 13.307022 BFGS: 704 16:35:17 -1593.730095 13.126610 BFGS: 705 16:35:18 -1593.982200 12.622883 BFGS: 706 16:35:18 -1594.202507 12.444227 BFGS: 707 16:35:18 -1594.389751 11.814130 BFGS: 708 16:35:19 -1594.545018 11.649193 BFGS: 709 16:35:19 -1594.666664 10.738187 BFGS: 710 16:35:19 -1594.755921 10.702490 BFGS: 711 16:35:20 -1594.813877 9.382213 BFGS: 712 16:35:20 -1594.848524 9.296131 BFGS: 713 16:35:20 -1594.879722 8.347699 BFGS: 714 16:35:21 -1595.003114 5.756920 BFGS: 715 16:35:21 -1595.167182 2.651632 BFGS: 716 16:35:21 -1595.256906 2.211002 BFGS: 717 16:35:21 -1595.282861 0.966074 BFGS: 718 16:35:22 -1595.286498 0.229058 BFGS: 719 16:35:22 -1595.286623 0.192566 BFGS: 720 16:35:23 -1595.286660 0.116410 BFGS: 721 16:35:23 -1595.286681 0.103151 BFGS: 722 16:35:23 -1595.286687 0.100324 BFGS: 723 16:35:23 -1595.286690 0.099474 BFGS: 724 16:35:24 -1595.286695 0.097028 BFGS: 725 16:35:24 -1595.286699 0.095918 BFGS: 726 16:35:24 -1595.286715 0.133446 BFGS: 727 16:35:24 -1595.286745 0.183255 BFGS: 728 16:35:25 -1595.286820 0.296553 BFGS: 729 16:35:25 -1595.286904 0.277092 BFGS: 730 16:35:25 -1595.287176 0.083152 BFGS: 731 16:35:26 -1595.287203 0.031346 BFGS: 732 16:35:26 -1595.287208 0.008172 BFGS: 733 16:35:26 -1595.287209 0.003180 BFGS: 734 16:35:27 -1595.287209 0.000640 BFGS: 735 16:35:27 -1595.287209 0.000119 BFGS: 736 16:35:27 -1595.287209 0.000033 BFGS: 737 16:35:28 -1595.287209 0.000007 BFGS: 738 16:35:28 -1595.287209 0.000003 BFGS: 739 16:35:28 -1595.287209 0.000001 BFGS: 740 16:35:29 -1595.287209 0.000000 BFGS: 741 16:35:29 -1595.287209 0.000000 BFGS: 742 16:35:29 -1595.287209 0.000000 BFGS: 743 16:35:30 -1595.287209 0.000000 BFGS: 744 16:35:30 -1595.287209 0.000000 BFGS: 745 16:35:30 -1595.287209 0.000000 Minimization converged after 745 steps. Maximum force component: 7.0796861715357204e-09 eV/Angstrom Maximum stress component: 9.898852214171539e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[2.50000000e-01 6.07073950e-32 5.67521902e-01] [7.50000000e-01 0.00000000e+00 4.32478098e-01] [2.50000000e-01 2.23200004e-33 2.97548802e-01] [7.50000000e-01 1.26573890e-34 7.02451198e-01] [2.50000000e-01 5.00000000e-01 5.69356429e-01] [7.50000000e-01 5.00000000e-01 4.30643571e-01] [2.50000000e-01 2.44272356e-32 5.77425046e-02] [7.50000000e-01 0.00000000e+00 9.42257495e-01] [2.50000000e-01 5.00000000e-01 8.26544270e-01] [7.50000000e-01 5.00000000e-01 1.73455730e-01] [2.50000000e-01 5.00000000e-01 2.97663942e-01] [7.50000000e-01 5.00000000e-01 7.02336058e-01] [2.50000000e-01 5.00000000e-01 5.61436552e-02] [7.50000000e-01 5.00000000e-01 9.43856345e-01] [2.50000000e-01 2.54401044e-01 7.03315754e-01] [2.50000000e-01 7.45598956e-01 7.03315754e-01] [7.50000000e-01 2.54401044e-01 2.96684246e-01] [7.50000000e-01 7.45598956e-01 2.96684246e-01] [2.50000000e-01 7.48763273e-01 1.73098215e-01] [2.50000000e-01 2.51236727e-01 1.73098215e-01] [7.50000000e-01 7.48763273e-01 8.26901785e-01] [7.50000000e-01 2.51236727e-01 8.26901785e-01] [2.50000000e-01 7.47314569e-01 4.30379142e-01] [2.50000000e-01 2.52685431e-01 4.30379142e-01] [7.50000000e-01 7.47314569e-01 5.69620858e-01] [7.50000000e-01 2.52685431e-01 5.69620858e-01] [2.50000000e-01 1.29334174e-34 8.28678737e-01] [7.50000000e-01 0.00000000e+00 1.71321263e-01] [2.50000000e-01 2.47457419e-01 9.43278266e-01] [2.50000000e-01 7.52542581e-01 9.43278266e-01] [7.50000000e-01 2.47457419e-01 5.67217339e-02] [7.50000000e-01 7.52542581e-01 5.67217339e-02]] cellpar = Cell([[2.122804654245177, -4.944927733133625e-35, 0.0], [-1.0619578292117699e-35, 4.242398651354046, 0.0], [0.0, 0.0, 8.40677031695784]]) forces = [[-1.07174246e-28 2.49655051e-63 7.40244534e-10] [ 1.07174246e-28 -2.49655051e-63 -7.40244534e-10] [ 0.00000000e+00 0.00000000e+00 -2.91111412e-09] [ 0.00000000e+00 0.00000000e+00 2.91111412e-09] [-1.07174246e-28 2.49655051e-63 -7.52269944e-10] [ 1.07174246e-28 -2.49655051e-63 7.52269944e-10] [-4.18868507e-66 1.67333122e-30 5.54999245e-09] [ 0.00000000e+00 0.00000000e+00 -5.54999245e-09] [ 0.00000000e+00 0.00000000e+00 -7.00731470e-09] [ 8.37737014e-66 -3.34666244e-30 7.00731470e-09] [ 0.00000000e+00 0.00000000e+00 -5.34007259e-09] [ 0.00000000e+00 0.00000000e+00 5.34007259e-09] [ 0.00000000e+00 0.00000000e+00 4.92066812e-09] [ 0.00000000e+00 0.00000000e+00 -4.92066812e-09] [ 5.35871232e-29 -7.50881099e-10 -7.07968617e-09] [-1.07174246e-28 7.50881099e-10 -7.07968617e-09] [ 1.07174246e-28 -7.50881099e-10 7.07968617e-09] [-5.35871232e-29 7.50881099e-10 7.07968617e-09] [ 5.35871232e-29 1.52742122e-09 -7.00812559e-09] [ 3.82344294e-45 -1.52742122e-09 -7.00812559e-09] [-3.82344294e-45 1.52742122e-09 7.00812559e-09] [-5.35871232e-29 -1.52742122e-09 7.00812559e-09] [-5.35871232e-29 4.67940744e-09 -2.73724447e-09] [ 1.17134993e-44 -4.67940744e-09 -2.73724447e-09] [-1.17134993e-44 4.67940744e-09 2.73724447e-09] [ 5.35871232e-29 -4.67940744e-09 2.73724447e-09] [ 0.00000000e+00 0.00000000e+00 -1.06978746e-09] [ 0.00000000e+00 0.00000000e+00 1.06978746e-09] [ 3.98584938e-45 -1.59230071e-09 -1.00844948e-09] [-5.35871232e-29 1.59230071e-09 -1.00844948e-09] [ 5.35871232e-29 -1.59230071e-09 1.00844948e-09] [-3.98584938e-45 1.59230071e-09 1.00844948e-09]] stress = [-1.68784823e-11 8.73449894e-11 9.89885221e-11 0.00000000e+00 0.00000000e+00 -1.36867064e-33] energy per atom = -49.85272527499991 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0