element(s): ['B', 'C'] AFLOW prototype label: A13B2_hR15_166_a2h_c 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: ['5.6550523', '2.1452831', '0.11908067', '0.30348774', '0.81837974', '0.50756755', '0.82402382'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'C'] representative atom coordinates = [[0. 0. 0. ] [0.82836933 0.17163067 0.47511841] [0.89451458 0.10548542 0.61305297] [0. 0. 0.11908067]] spacegroup = 166 cell = [[5.6551, 0, 0], [-2.82755, 4.8974602609414, 0], [0, 0, 12.1317]] ========================================= Step Time Energy fmax BFGS: 0 13:39:40 -465.990027 63.6389 BFGS: 1 13:39:40 -482.114618 31.1568 BFGS: 2 13:39:41 -494.838544 26.2223 BFGS: 3 13:39:41 -499.121451 21.4659 BFGS: 4 13:39:42 -501.903527 18.2720 BFGS: 5 13:39:42 -504.079527 15.9928 BFGS: 6 13:39:43 -505.967583 14.2479 BFGS: 7 13:39:43 -507.677589 12.8851 BFGS: 8 13:39:44 -509.284703 11.7503 BFGS: 9 13:39:45 -510.816351 10.8024 BFGS: 10 13:39:45 -512.297774 9.9924 BFGS: 11 13:39:46 -513.740973 9.2898 BFGS: 12 13:39:46 -515.156077 8.6731 BFGS: 13 13:39:46 -516.549319 8.4651 BFGS: 14 13:39:47 -517.910775 8.3790 BFGS: 15 13:39:47 -519.234730 8.2915 BFGS: 16 13:39:48 -520.523521 8.2038 BFGS: 17 13:39:48 -521.779900 8.1139 BFGS: 18 13:39:48 -523.005364 8.0228 BFGS: 19 13:39:49 -524.201304 7.9297 BFGS: 20 13:39:49 -525.368609 7.8348 BFGS: 21 13:39:50 -526.508144 7.7377 BFGS: 22 13:39:50 -527.620526 7.6388 BFGS: 23 13:39:50 -528.706360 7.5377 BFGS: 24 13:39:51 -529.766636 7.4349 BFGS: 25 13:39:51 -530.799480 7.3394 BFGS: 26 13:39:52 -531.809516 7.2429 BFGS: 27 13:39:52 -532.797597 7.1340 BFGS: 28 13:39:53 -533.761123 7.0850 BFGS: 29 13:39:53 -534.700654 7.0648 BFGS: 30 13:39:54 -535.616445 7.0406 BFGS: 31 13:39:54 -536.508990 7.0135 BFGS: 32 13:39:55 -537.378620 6.9830 BFGS: 33 13:39:55 -538.225821 6.9502 BFGS: 34 13:39:55 -539.050956 6.9144 BFGS: 35 13:39:55 -539.854527 6.8768 BFGS: 36 13:39:55 -540.636921 6.8367 BFGS: 37 13:39:55 -541.398945 6.8052 BFGS: 38 13:39:55 -542.141267 6.7639 BFGS: 39 13:39:56 -542.863418 6.7185 BFGS: 40 13:39:56 -543.566627 6.6730 BFGS: 41 13:39:56 -544.251033 6.6258 BFGS: 42 13:39:56 -544.917836 6.5932 BFGS: 43 13:39:56 -545.566074 6.5434 BFGS: 44 13:39:56 -546.197664 6.4938 BFGS: 45 13:39:56 -546.813442 6.4464 BFGS: 46 13:39:56 -547.412928 6.3914 BFGS: 47 13:39:57 -547.997280 6.3466 BFGS: 48 13:39:57 -548.566679 6.2929 BFGS: 49 13:39:58 -549.122579 6.2512 BFGS: 50 13:39:58 -549.664317 6.1918 BFGS: 51 13:39:59 -550.192873 6.1449 BFGS: 52 13:39:59 -550.708553 6.0904 BFGS: 53 13:39:59 -551.212684 6.0400 BFGS: 54 13:40:00 -551.704916 5.9929 BFGS: 55 13:40:00 -552.185437 5.9429 BFGS: 56 13:40:01 -552.654634 5.8917 BFGS: 57 13:40:01 -553.113239 5.8465 BFGS: 58 13:40:01 -553.561457 5.7960 BFGS: 59 13:40:02 -553.999816 5.7471 BFGS: 60 13:40:02 -554.428760 5.6985 BFGS: 61 13:40:03 -554.848653 5.6506 BFGS: 62 13:40:03 -555.259985 5.6034 BFGS: 63 13:40:04 -555.663114 5.5568 BFGS: 64 13:40:04 -556.058689 5.5146 BFGS: 65 13:40:05 -556.447210 5.4695 BFGS: 66 13:40:05 -556.828751 5.4247 BFGS: 67 13:40:05 -557.203572 5.3818 BFGS: 68 13:40:06 -557.572783 5.3526 BFGS: 69 13:40:06 -557.936080 5.3143 BFGS: 70 13:40:06 -558.293447 5.2714 BFGS: 71 13:40:07 -558.645619 5.2325 BFGS: 72 13:40:07 -558.992740 5.1927 BFGS: 73 13:40:08 -559.335096 5.1549 BFGS: 74 13:40:08 -559.673082 5.1173 BFGS: 75 13:40:09 -560.006774 5.0810 BFGS: 76 13:40:09 -560.336693 5.0454 BFGS: 77 13:40:09 -560.662771 5.0109 BFGS: 78 13:40:09 -560.985618 4.9771 BFGS: 79 13:40:09 -561.305054 4.9446 BFGS: 80 13:40:10 -561.621982 4.9196 BFGS: 81 13:40:10 -561.935921 4.8885 BFGS: 82 13:40:10 -562.247609 4.8582 BFGS: 83 13:40:10 -562.556914 4.8333 BFGS: 84 13:40:10 -562.864406 4.8136 BFGS: 85 13:40:10 -563.170386 4.7912 BFGS: 86 13:40:10 -563.474305 4.7614 BFGS: 87 13:40:10 -563.776713 4.7382 BFGS: 88 13:40:10 -564.077528 4.7119 BFGS: 89 13:40:11 -564.377077 4.6895 BFGS: 90 13:40:11 -564.675356 4.6656 BFGS: 91 13:40:12 -564.972757 4.6503 BFGS: 92 13:40:12 -565.269259 4.6266 BFGS: 93 13:40:13 -565.565120 4.6079 BFGS: 94 13:40:14 -565.860220 4.5878 BFGS: 95 13:40:14 -566.154833 4.5696 BFGS: 96 13:40:15 -566.448980 4.5520 BFGS: 97 13:40:15 -566.742836 4.5351 BFGS: 98 13:40:15 -567.036463 4.5193 BFGS: 99 13:40:16 -567.329997 4.5040 BFGS: 100 13:40:16 -567.623500 4.4897 BFGS: 101 13:40:16 -567.917082 4.4758 BFGS: 102 13:40:17 -568.210773 4.4627 BFGS: 103 13:40:17 -568.504857 4.4508 BFGS: 104 13:40:18 -568.799382 4.4400 BFGS: 105 13:40:18 -569.094671 4.4306 BFGS: 106 13:40:19 -569.390724 4.4227 BFGS: 107 13:40:19 -569.687930 4.4161 BFGS: 108 13:40:20 -569.986192 4.4117 BFGS: 109 13:40:20 -570.286064 4.4079 BFGS: 110 13:40:21 -570.587158 4.4081 BFGS: 111 13:40:21 -570.891261 4.4151 BFGS: 112 13:40:22 -571.194242 4.4040 BFGS: 113 13:40:22 -571.505717 4.4301 BFGS: 114 13:40:23 -571.814953 4.4448 BFGS: 115 13:40:24 -572.124524 4.4657 BFGS: 116 13:40:24 -572.435096 4.4833 BFGS: 117 13:40:25 -572.746308 4.4943 BFGS: 118 13:40:26 -573.059543 4.5132 BFGS: 119 13:40:26 -573.374414 4.5244 BFGS: 120 13:40:26 -573.692400 4.5455 BFGS: 121 13:40:27 -574.012752 4.5571 BFGS: 122 13:40:27 -574.337179 4.5824 BFGS: 123 13:40:27 -574.664233 4.6044 BFGS: 124 13:40:28 -574.996639 4.6451 BFGS: 125 13:40:28 -575.330191 4.6859 BFGS: 126 13:40:29 -575.654053 4.7568 BFGS: 127 13:40:29 -576.002605 4.7951 BFGS: 128 13:40:29 -576.343622 4.8585 BFGS: 129 13:40:30 -576.683683 4.9254 BFGS: 130 13:40:30 -577.029178 4.9827 BFGS: 131 13:40:31 -577.383619 5.0426 BFGS: 132 13:40:31 -577.745571 5.0967 BFGS: 133 13:40:32 -578.114430 5.1540 BFGS: 134 13:40:33 -578.489165 5.2079 BFGS: 135 13:40:33 -578.869993 5.2663 BFGS: 136 13:40:34 -579.256423 5.3215 BFGS: 137 13:40:34 -579.649016 5.3823 BFGS: 138 13:40:35 -580.047381 5.4393 BFGS: 139 13:40:35 -580.452832 5.5031 BFGS: 140 13:40:36 -580.864217 5.5602 BFGS: 141 13:40:36 -581.282818 5.6295 BFGS: 142 13:40:37 -581.707625 5.6888 BFGS: 143 13:40:38 -582.140176 5.7640 BFGS: 144 13:40:39 -582.579014 5.8222 BFGS: 145 13:40:40 -583.026776 5.9103 BFGS: 146 13:40:40 -583.479637 5.9467 BFGS: 147 13:40:41 -583.849845 5.6795 BFGS: 148 13:40:41 -584.338361 5.7827 BFGS: 149 13:40:41 -584.817156 5.8475 BFGS: 150 13:40:41 -585.311064 5.9317 BFGS: 151 13:40:42 -585.811074 6.0117 BFGS: 152 13:40:42 -586.321030 6.0976 BFGS: 153 13:40:42 -586.840674 6.1861 BFGS: 154 13:40:42 -587.370111 6.2775 BFGS: 155 13:40:42 -587.909957 6.3723 BFGS: 156 13:40:42 -588.460829 6.4710 BFGS: 157 13:40:42 -589.022839 6.5771 BFGS: 158 13:40:42 -589.596891 6.6830 BFGS: 159 13:40:42 -590.182664 6.7918 BFGS: 160 13:40:42 -590.781142 6.9052 BFGS: 161 13:40:42 -591.392637 7.0226 BFGS: 162 13:40:42 -592.017807 7.1444 BFGS: 163 13:40:42 -592.657200 7.2706 BFGS: 164 13:40:43 -593.311464 7.4016 BFGS: 165 13:40:43 -593.981258 7.5373 BFGS: 166 13:40:43 -594.667649 7.6780 BFGS: 167 13:40:43 -595.371079 7.8246 BFGS: 168 13:40:43 -596.092418 7.9763 BFGS: 169 13:40:43 -596.832350 8.1329 BFGS: 170 13:40:43 -597.591884 8.2951 BFGS: 171 13:40:43 -598.371938 8.4628 BFGS: 172 13:40:43 -599.173560 8.6364 BFGS: 173 13:40:43 -599.999033 8.8350 BFGS: 174 13:40:43 -600.850098 9.0190 BFGS: 175 13:40:43 -601.726152 9.2080 BFGS: 176 13:40:43 -602.629057 9.4058 BFGS: 177 13:40:43 -603.559709 9.6096 BFGS: 178 13:40:43 -604.519742 9.8202 BFGS: 179 13:40:43 -605.510638 10.0370 BFGS: 180 13:40:44 -606.534169 10.2601 BFGS: 181 13:40:44 -607.592369 10.4902 BFGS: 182 13:40:44 -608.686704 10.7253 BFGS: 183 13:40:44 -609.819540 10.9676 BFGS: 184 13:40:44 -610.994119 11.2153 BFGS: 185 13:40:44 -612.210996 11.4684 BFGS: 186 13:40:44 -613.472338 11.7258 BFGS: 187 13:40:44 -614.780611 11.9876 BFGS: 188 13:40:44 -616.137900 12.2526 BFGS: 189 13:40:44 -617.546888 12.5212 BFGS: 190 13:40:45 -619.009871 12.7921 BFGS: 191 13:40:45 -620.529403 13.0645 BFGS: 192 13:40:45 -622.108173 13.3389 BFGS: 193 13:40:46 -623.748457 13.6109 BFGS: 194 13:40:46 -625.451775 13.8790 BFGS: 195 13:40:47 -627.220133 14.1466 BFGS: 196 13:40:47 -629.054682 14.4081 BFGS: 197 13:40:47 -630.956946 14.6638 BFGS: 198 13:40:48 -632.927482 14.9113 BFGS: 199 13:40:48 -634.966485 15.1488 BFGS: 200 13:40:48 -637.073560 15.3747 BFGS: 201 13:40:49 -639.247610 15.5872 BFGS: 202 13:40:49 -641.486776 15.7846 BFGS: 203 13:40:50 -643.788371 15.9653 BFGS: 204 13:40:50 -646.149388 16.1279 BFGS: 205 13:40:50 -648.566932 16.2779 BFGS: 206 13:40:51 -651.033022 16.4006 BFGS: 207 13:40:51 -653.541881 16.5015 BFGS: 208 13:40:52 -656.087036 16.5869 BFGS: 209 13:40:52 -658.661558 16.6445 BFGS: 210 13:40:52 -661.260681 16.6830 BFGS: 211 13:40:53 -663.873244 16.6980 BFGS: 212 13:40:53 -666.491758 16.6928 BFGS: 213 13:40:54 -669.109402 16.6695 BFGS: 214 13:40:54 -671.719983 16.6298 BFGS: 215 13:40:54 -674.318085 16.5763 BFGS: 216 13:40:54 -676.898775 16.5140 BFGS: 217 13:40:55 -679.465535 16.4538 BFGS: 218 13:40:55 -682.026817 16.3728 BFGS: 219 13:40:55 -684.581818 16.2715 BFGS: 220 13:40:55 -687.128642 16.1480 BFGS: 221 13:40:55 -689.666197 16.0011 BFGS: 222 13:40:55 -692.193465 15.8293 BFGS: 223 13:40:55 -694.709397 15.6313 BFGS: 224 13:40:55 -697.212302 15.4051 BFGS: 225 13:40:55 -699.701421 15.1500 BFGS: 226 13:40:55 -702.174347 14.8642 BFGS: 227 13:40:56 -704.630203 14.5586 BFGS: 228 13:40:56 -707.066070 14.1998 BFGS: 229 13:40:57 -709.477884 13.8340 BFGS: 230 13:40:57 -711.861916 13.4120 BFGS: 231 13:40:58 -714.215309 12.9781 BFGS: 232 13:40:58 -716.527644 12.5601 BFGS: 233 13:40:58 -718.797580 12.1162 BFGS: 234 13:40:59 -721.014702 11.6121 BFGS: 235 13:40:59 -723.182044 11.0603 BFGS: 236 13:41:00 -725.291518 10.4435 BFGS: 237 13:41:00 -727.336996 9.7895 BFGS: 238 13:41:00 -729.309299 9.0747 BFGS: 239 13:41:01 -731.201946 8.2989 BFGS: 240 13:41:01 -732.947808 7.5032 BFGS: 241 13:41:02 -734.528879 6.7033 BFGS: 242 13:41:02 -735.950952 6.5605 BFGS: 243 13:41:03 -737.224630 6.4121 BFGS: 244 13:41:03 -738.358830 6.2448 BFGS: 245 13:41:04 -739.364987 6.0659 BFGS: 246 13:41:04 -740.253854 5.8760 BFGS: 247 13:41:05 -741.036225 5.6781 BFGS: 248 13:41:05 -741.723407 5.4715 BFGS: 249 13:41:05 -742.327312 5.2589 BFGS: 250 13:41:06 -742.859042 5.0400 BFGS: 251 13:41:06 -743.329918 4.8175 BFGS: 252 13:41:06 -743.750072 4.5909 BFGS: 253 13:41:07 -744.129487 4.3634 BFGS: 254 13:41:07 -744.476475 4.1332 BFGS: 255 13:41:08 -744.799421 4.8057 BFGS: 256 13:41:08 -745.103704 5.4806 BFGS: 257 13:41:08 -745.396011 6.1074 BFGS: 258 13:41:09 -745.678666 6.7361 BFGS: 259 13:41:09 -745.956233 7.2978 BFGS: 260 13:41:09 -746.228912 7.8818 BFGS: 261 13:41:10 -746.500821 8.3909 BFGS: 262 13:41:10 -746.771958 8.9181 BFGS: 263 13:41:10 -747.045121 9.3968 BFGS: 264 13:41:11 -747.320353 9.8707 BFGS: 265 13:41:11 -747.598861 10.3152 BFGS: 266 13:41:11 -747.881486 10.7456 BFGS: 267 13:41:12 -748.167596 11.1563 BFGS: 268 13:41:12 -748.456805 11.5630 BFGS: 269 13:41:12 -748.750197 11.9532 BFGS: 270 13:41:13 -749.047762 12.3266 BFGS: 271 13:41:13 -749.350445 12.7004 BFGS: 272 13:41:13 -749.656106 13.0696 BFGS: 273 13:41:14 -749.966690 13.4310 BFGS: 274 13:41:14 -750.281654 13.7896 BFGS: 275 13:41:14 -750.601077 14.1370 BFGS: 276 13:41:15 -750.925168 14.4903 BFGS: 277 13:41:15 -751.254165 14.8401 BFGS: 278 13:41:15 -751.588113 15.1888 BFGS: 279 13:41:16 -751.926962 15.5359 BFGS: 280 13:41:16 -752.270684 15.8828 BFGS: 281 13:41:16 -752.619189 16.2291 BFGS: 282 13:41:17 -752.972382 16.5756 BFGS: 283 13:41:17 -753.330122 16.9222 BFGS: 284 13:41:18 -753.692537 17.2689 BFGS: 285 13:41:18 -754.058585 17.6173 BFGS: 286 13:41:18 -754.428971 17.9651 BFGS: 287 13:41:18 -754.801932 18.3151 BFGS: 288 13:41:19 -755.178159 18.6659 BFGS: 289 13:41:19 -755.557441 19.0160 BFGS: 290 13:41:20 -755.939599 19.3667 BFGS: 291 13:41:20 -756.324834 19.7153 BFGS: 292 13:41:21 -756.711343 20.0669 BFGS: 293 13:41:21 -757.099801 20.4179 BFGS: 294 13:41:21 -757.490115 20.7686 BFGS: 295 13:41:22 -757.882216 21.1187 BFGS: 296 13:41:22 -758.276181 21.4685 BFGS: 297 13:41:22 -758.669669 21.8185 BFGS: 298 13:41:22 -759.062330 22.1680 BFGS: 299 13:41:23 -759.454561 22.5145 BFGS: 300 13:41:23 -759.846109 22.8592 BFGS: 301 13:41:23 -760.236812 23.2011 BFGS: 302 13:41:24 -760.626438 23.5410 BFGS: 303 13:41:24 -761.014804 23.8782 BFGS: 304 13:41:24 -761.401688 24.2132 BFGS: 305 13:41:25 -761.786887 24.5454 BFGS: 306 13:41:25 -762.170188 24.8753 BFGS: 307 13:41:25 -762.551642 25.2152 BFGS: 308 13:41:26 -762.931222 25.5377 BFGS: 309 13:41:26 -763.308637 25.8586 BFGS: 310 13:41:27 -763.682695 26.1760 BFGS: 311 13:41:27 -764.053981 26.4912 BFGS: 312 13:41:27 -764.421750 26.8019 BFGS: 313 13:41:28 -764.786356 27.1106 BFGS: 314 13:41:28 -765.146927 27.4137 BFGS: 315 13:41:29 -765.503948 27.7154 BFGS: 316 13:41:29 -765.856383 28.0102 BFGS: 317 13:41:30 -766.204919 28.3044 BFGS: 318 13:41:30 -766.548275 28.5898 BFGS: 319 13:41:30 -766.887432 28.8762 BFGS: 320 13:41:31 -767.221421 29.1454 BFGS: 321 13:41:31 -767.549333 29.4270 BFGS: 322 13:41:32 -767.870543 29.6957 BFGS: 323 13:41:32 -768.187593 29.9701 BFGS: 324 13:41:33 -768.498248 30.2264 BFGS: 325 13:41:33 -768.804237 30.4880 BFGS: 326 13:41:33 -769.103419 30.7319 BFGS: 327 13:41:33 -769.397455 30.9794 BFGS: 328 13:41:33 -769.684686 31.2095 BFGS: 329 13:41:33 -769.965280 31.4449 BFGS: 330 13:41:33 -770.239194 31.6659 BFGS: 331 13:41:33 -770.507624 31.8828 BFGS: 332 13:41:33 -770.768605 32.0876 BFGS: 333 13:41:33 -771.023342 32.2880 BFGS: 334 13:41:34 -771.270955 32.4826 BFGS: 335 13:41:34 -771.513044 32.6583 BFGS: 336 13:41:34 -771.748212 32.8339 BFGS: 337 13:41:34 -771.977631 32.9952 BFGS: 338 13:41:34 -772.200743 33.1482 BFGS: 339 13:41:34 -772.418146 33.2843 BFGS: 340 13:41:35 -772.629081 33.4123 BFGS: 341 13:41:35 -772.834352 33.5200 BFGS: 342 13:41:35 -773.032871 33.6197 BFGS: 343 13:41:35 -773.225689 33.6947 BFGS: 344 13:41:35 -773.411201 33.7613 BFGS: 345 13:41:36 -773.591101 34.3377 BFGS: 346 13:41:36 -773.761619 35.0956 BFGS: 347 13:41:36 -773.923877 35.8876 BFGS: 348 13:41:37 -774.072267 36.6668 BFGS: 349 13:41:37 -774.209386 37.4904 BFGS: 350 13:41:37 -774.333666 38.2774 BFGS: 351 13:41:38 -774.446964 39.1350 BFGS: 352 13:41:38 -774.547899 39.9135 BFGS: 353 13:41:38 -774.638002 40.7866 BFGS: 354 13:41:38 -774.716251 41.5632 BFGS: 355 13:41:39 -774.782541 42.5409 BFGS: 356 13:41:39 -774.834240 43.2442 BFGS: 357 13:41:39 -774.866073 44.1651 BFGS: 358 13:41:39 -774.883844 44.2569 BFGS: 359 13:41:39 -774.896067 44.4727 BFGS: 360 13:41:40 -774.905249 44.2180 BFGS: 361 13:41:40 -774.910197 43.9589 BFGS: 362 13:41:40 -774.912383 43.7212 BFGS: 363 13:41:40 -774.913651 43.4929 BFGS: 364 13:41:40 -774.914172 43.4042 BFGS: 365 13:41:40 -774.914722 43.3255 BFGS: 366 13:41:40 -774.914900 43.3376 BFGS: 367 13:41:40 -774.914991 43.3661 BFGS: 368 13:41:40 -774.915024 43.3829 BFGS: 369 13:41:41 -774.915049 43.4073 BFGS: 370 13:41:41 -774.915063 43.4145 BFGS: 371 13:41:41 -774.915158 43.4468 BFGS: 372 13:41:41 -774.915351 43.4865 BFGS: 373 13:41:41 -774.915912 43.5585 BFGS: 374 13:41:41 -774.917325 43.6697 BFGS: 375 13:41:41 -774.921079 43.8519 BFGS: 376 13:41:41 -774.930845 44.1425 BFGS: 377 13:41:41 -774.956690 44.6078 BFGS: 378 13:41:42 -775.021009 45.3313 BFGS: 379 13:41:42 -775.130080 46.0173 BFGS: 380 13:41:42 -775.303020 46.6227 BFGS: 381 13:41:42 -775.539496 47.1934 BFGS: 382 13:41:42 -775.849261 47.6857 BFGS: 383 13:41:42 -776.228752 48.1149 BFGS: 384 13:41:42 -776.670285 48.4811 BFGS: 385 13:41:42 -777.177117 48.7944 BFGS: 386 13:41:42 -777.743584 49.0528 BFGS: 387 13:41:42 -778.366379 49.2604 BFGS: 388 13:41:42 -779.042185 49.4201 BFGS: 389 13:41:42 -779.768003 49.5342 BFGS: 390 13:41:42 -780.541060 49.6051 BFGS: 391 13:41:42 -781.358798 49.6346 BFGS: 392 13:41:42 -782.218841 49.6245 BFGS: 393 13:41:43 -783.118967 49.5763 BFGS: 394 13:41:43 -784.057076 49.4914 BFGS: 395 13:41:43 -785.031323 49.3712 BFGS: 396 13:41:43 -786.025449 49.2223 BFGS: 397 13:41:43 -787.069416 49.0329 BFGS: 398 13:41:43 -788.137523 48.8163 BFGS: 399 13:41:43 -789.235577 48.5485 BFGS: 400 13:41:43 -790.355443 48.2776 BFGS: 401 13:41:43 -791.501407 47.9817 BFGS: 402 13:41:43 -792.658628 47.6538 BFGS: 403 13:41:43 -793.822330 47.3082 BFGS: 404 13:41:43 -795.031336 46.9216 BFGS: 405 13:41:43 -796.245142 46.5217 BFGS: 406 13:41:43 -797.485277 46.0884 BFGS: 407 13:41:43 -798.737378 45.6351 BFGS: 408 13:41:44 -800.003223 45.1580 BFGS: 409 13:41:44 -801.263495 44.6711 BFGS: 410 13:41:44 -802.551251 44.1491 BFGS: 411 13:41:44 -803.839424 43.6155 BFGS: 412 13:41:44 -805.136949 43.0592 BFGS: 413 13:41:44 -806.435501 42.4884 BFGS: 414 13:41:44 -807.736945 41.9002 BFGS: 415 13:41:44 -809.037352 41.2980 BFGS: 416 13:41:44 -810.336445 40.6867 BFGS: 417 13:41:44 -811.623401 40.0612 BFGS: 418 13:41:44 -812.912325 39.4224 BFGS: 419 13:41:44 -814.193521 38.7725 BFGS: 420 13:41:44 -815.467596 38.1109 BFGS: 421 13:41:44 -816.730033 37.4443 BFGS: 422 13:41:45 -817.985662 36.7662 BFGS: 423 13:41:45 -819.225943 36.0843 BFGS: 424 13:41:45 -820.446380 35.4006 BFGS: 425 13:41:45 -821.664791 34.7023 BFGS: 426 13:41:45 -822.857248 34.0088 BFGS: 427 13:41:45 -824.041960 33.3050 BFGS: 428 13:41:45 -825.205174 32.6025 BFGS: 429 13:41:45 -826.353922 31.8944 BFGS: 430 13:41:45 -827.481463 31.1873 BFGS: 431 13:41:45 -828.592301 30.4769 BFGS: 432 13:41:45 -829.681221 29.7682 BFGS: 433 13:41:45 -830.751874 29.0578 BFGS: 434 13:41:45 -831.799875 28.3500 BFGS: 435 13:41:45 -832.828472 27.6417 BFGS: 436 13:41:45 -833.833797 26.9368 BFGS: 437 13:41:46 -834.809283 26.2406 BFGS: 438 13:41:46 -835.776136 25.5343 BFGS: 439 13:41:46 -836.710478 24.8412 BFGS: 440 13:41:46 -837.627573 24.1476 BFGS: 441 13:41:46 -838.516872 23.4615 BFGS: 442 13:41:46 -839.392602 22.7828 BFGS: 443 13:41:46 -840.223164 22.1162 BFGS: 444 13:41:46 -841.060322 21.4278 BFGS: 445 13:41:46 -841.848826 20.7690 BFGS: 446 13:41:46 -842.641119 20.0905 BFGS: 447 13:41:46 -843.383585 19.4483 BFGS: 448 13:41:46 -844.129665 18.7798 BFGS: 449 13:41:46 -844.827269 18.1413 BFGS: 450 13:41:47 -845.528341 17.4838 BFGS: 451 13:41:47 -846.181272 16.8560 BFGS: 452 13:41:47 -846.829543 16.2170 BFGS: 453 13:41:47 -847.442771 15.5948 BFGS: 454 13:41:47 -848.047868 14.9649 BFGS: 455 13:41:47 -848.616936 14.3543 BFGS: 456 13:41:47 -849.177366 13.7361 BFGS: 457 13:41:47 -849.702750 13.1366 BFGS: 458 13:41:47 -850.218659 12.5300 BFGS: 459 13:41:47 -850.700688 11.9415 BFGS: 460 13:41:47 -851.172349 11.3465 BFGS: 461 13:41:47 -851.611298 10.7688 BFGS: 462 13:41:47 -852.038947 10.1851 BFGS: 463 13:41:47 -852.435016 9.6180 BFGS: 464 13:41:47 -852.818810 9.0452 BFGS: 465 13:41:48 -853.172100 8.4883 BFGS: 466 13:41:48 -853.512164 7.9260 BFGS: 467 13:41:48 -853.821843 7.3814 BFGS: 468 13:41:48 -854.112547 6.8388 BFGS: 469 13:41:48 -854.383005 6.2977 BFGS: 470 13:41:48 -854.632728 5.7606 BFGS: 471 13:41:48 -854.859386 5.2292 BFGS: 472 13:41:48 -855.065554 4.6987 BFGS: 473 13:41:48 -855.248128 4.1734 BFGS: 474 13:41:48 -855.409773 3.6465 BFGS: 475 13:41:48 -855.547305 3.1233 BFGS: 476 13:41:48 -855.663169 2.5941 BFGS: 477 13:41:48 -855.754964 2.0611 BFGS: 478 13:41:48 -855.821978 1.5193 BFGS: 479 13:41:49 -855.863910 0.9452 BFGS: 480 13:41:49 -855.876838 0.4559 BFGS: 481 13:41:49 -855.879004 0.3753 BFGS: 482 13:41:49 -855.887161 0.3032 BFGS: 483 13:41:49 -855.895117 0.2184 BFGS: 484 13:41:49 -855.898625 0.1212 BFGS: 485 13:41:49 -855.899227 0.0459 BFGS: 486 13:41:49 -855.899302 0.0210 BFGS: 487 13:41:49 -855.899317 0.0061 BFGS: 488 13:41:49 -855.899319 0.0013 BFGS: 489 13:41:49 -855.899319 0.0002 BFGS: 490 13:41:49 -855.899319 0.0001 BFGS: 491 13:41:49 -855.899319 0.0000 BFGS: 492 13:41:49 -855.899319 0.0000 BFGS: 493 13:41:49 -855.899319 0.0000 BFGS: 494 13:41:50 -855.899319 0.0000 BFGS: 495 13:41:50 -855.899319 0.0000 BFGS: 496 13:41:50 -855.899319 0.0000 Minimization converged after 496 steps. Maximum force component: 2.7901067737777776e-09 eV/Angstrom Maximum stress component: 3.5947736074270573e-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', 'B', 'B', 'B', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[3.06779241e-31 5.91645679e-31 2.07144465e-32] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [7.88681905e-01 2.11318095e-01 4.71286377e-01] [7.88681905e-01 5.77363810e-01 4.71286377e-01] [4.22636190e-01 2.11318095e-01 4.71286377e-01] [2.11318095e-01 7.88681905e-01 5.28713623e-01] [5.77363810e-01 7.88681905e-01 5.28713623e-01] [2.11318095e-01 4.22636190e-01 5.28713623e-01] [4.55348572e-01 5.44651428e-01 8.04619710e-01] [4.55348572e-01 9.10697144e-01 8.04619710e-01] [8.93028564e-02 5.44651428e-01 8.04619710e-01] [8.77984762e-01 1.22015238e-01 8.62046956e-01] [2.44030477e-01 1.22015238e-01 8.62046956e-01] [8.77984762e-01 7.55969523e-01 8.62046956e-01] [1.22015238e-01 8.77984762e-01 1.37953044e-01] [1.22015238e-01 2.44030477e-01 1.37953044e-01] [7.55969523e-01 8.77984762e-01 1.37953044e-01] [5.44651428e-01 4.55348572e-01 1.95380290e-01] [9.10697144e-01 4.55348572e-01 1.95380290e-01] [5.44651428e-01 8.93028564e-02 1.95380290e-01] [8.77596912e-01 1.22403088e-01 6.03313759e-01] [8.77596912e-01 7.55193823e-01 6.03313759e-01] [2.44806177e-01 1.22403088e-01 6.03313759e-01] [1.22403088e-01 8.77596912e-01 3.96686241e-01] [7.55193823e-01 8.77596912e-01 3.96686241e-01] [1.22403088e-01 2.44806177e-01 3.96686241e-01] [5.44263578e-01 4.55736422e-01 9.36647093e-01] [5.44263578e-01 8.85271568e-02 9.36647093e-01] [9.11472843e-01 4.55736422e-01 9.36647093e-01] [7.89069755e-01 2.10930245e-01 7.30019574e-01] [4.21860490e-01 2.10930245e-01 7.30019574e-01] [7.89069755e-01 5.78139510e-01 7.30019574e-01] [2.10930245e-01 7.89069755e-01 2.69980426e-01] [2.10930245e-01 4.21860490e-01 2.69980426e-01] [5.78139510e-01 7.89069755e-01 2.69980426e-01] [4.55736422e-01 5.44263578e-01 6.33529074e-02] [8.85271568e-02 5.44263578e-01 6.33529074e-02] [4.55736422e-01 9.11472843e-01 6.33529074e-02] [0.00000000e+00 6.19654582e-32 2.65986274e-01] [0.00000000e+00 9.06774504e-17 7.34013726e-01] [6.66666667e-01 3.33333333e-01 5.99319607e-01] [6.66666667e-01 3.33333333e-01 6.73470594e-02] [3.33333333e-01 6.66666667e-01 9.32652941e-01] [3.33333333e-01 6.66666667e-01 4.00680393e-01]] cellpar = Cell([[4.3713015615538255, 1.1217150709644436e-16, -1.1080217970332088e-35], [-2.1856507807769128, 3.7856581999081462, -2.226569518013252e-35], [2.3345079155562226e-36, -3.694872556093967e-35, 10.977459873087772]]) forces = [[-7.66299757e-31 1.32727011e-30 -7.80646065e-66] [-3.83149879e-31 1.32727011e-30 -8.77765518e-66] [-7.66299757e-31 1.32727011e-30 -7.80646065e-66] [ 2.12112315e-09 -1.22463102e-09 2.27423466e-09] [-1.67987963e-26 2.44926204e-09 2.27423466e-09] [-2.12112315e-09 -1.22463102e-09 2.27423466e-09] [-2.12112315e-09 1.22463102e-09 -2.27423466e-09] [ 2.12112315e-09 1.22463102e-09 -2.27423466e-09] [ 2.42789790e-25 -2.44926204e-09 -2.27423466e-09] [ 2.12112315e-09 -1.22463102e-09 2.27423466e-09] [-1.67987963e-26 2.44926204e-09 2.27423466e-09] [-2.12112315e-09 -1.22463102e-09 2.27423466e-09] [-2.12112315e-09 1.22463102e-09 -2.27423466e-09] [ 2.12112315e-09 1.22463102e-09 -2.27423466e-09] [-4.15987351e-25 -2.44926204e-09 -2.27423466e-09] [ 2.12112315e-09 -1.22463102e-09 2.27423466e-09] [-4.49584943e-25 2.44926204e-09 2.27423466e-09] [-2.12112315e-09 -1.22463102e-09 2.27423466e-09] [-2.12112315e-09 1.22463102e-09 -2.27423466e-09] [ 2.12112315e-09 1.22463102e-09 -2.27423466e-09] [ 2.42789790e-25 -2.44926204e-09 -2.27423466e-09] [-2.41630335e-09 1.39505339e-09 5.27633891e-10] [-2.36117282e-25 -2.79010677e-09 5.27633891e-10] [ 2.41630335e-09 1.39505339e-09 5.27633891e-10] [ 2.41630335e-09 -1.39505339e-09 -5.27633891e-10] [-2.41630335e-09 -1.39505339e-09 -5.27633891e-10] [ 2.93221291e-26 2.79010677e-09 -5.27633891e-10] [-2.41630335e-09 1.39505339e-09 5.27633891e-10] [-2.55313123e-25 -2.79010677e-09 5.27633891e-10] [ 2.41630335e-09 1.39505339e-09 5.27633891e-10] [ 2.41630335e-09 -1.39505339e-09 -5.27633891e-10] [-2.41630335e-09 -1.39505339e-09 -5.27633891e-10] [ 2.55313123e-25 2.79010677e-09 -5.27633891e-10] [-2.41630335e-09 1.39505339e-09 5.27633891e-10] [-2.55313123e-25 -2.79010677e-09 5.27633891e-10] [ 2.41630335e-09 1.39505339e-09 5.27633891e-10] [ 2.41630335e-09 -1.39505339e-09 -5.27633891e-10] [-2.41630335e-09 -1.39505339e-09 -5.27633891e-10] [ 4.62108276e-25 2.79010677e-09 -5.27633891e-10] [-3.06519903e-30 4.24726436e-29 8.32388241e-10] [-2.45215922e-29 -1.06181609e-29 -8.32388241e-10] [-6.13039806e-30 1.06181609e-29 8.32388241e-10] [-2.14563932e-29 2.25112209e-45 -8.32388241e-10] [ 1.22607961e-29 2.12363218e-29 8.32388241e-10] [-1.22607961e-29 6.37089654e-29 -8.32388241e-10]] stress = [ 1.00277018e-11 1.00277018e-11 3.59477361e-10 -2.30894943e-44 -8.01572245e-45 4.94365502e-27] energy per atom = -19.019984868440464 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0