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 16:15:23 -465.990027 63.6389 BFGS: 1 16:15:23 -482.114618 31.1568 BFGS: 2 16:15:23 -494.838544 26.2223 BFGS: 3 16:15:23 -499.121451 21.4659 BFGS: 4 16:15:23 -501.903527 18.2720 BFGS: 5 16:15:23 -504.079527 15.9928 BFGS: 6 16:15:23 -505.967583 14.2479 BFGS: 7 16:15:24 -507.677589 12.8851 BFGS: 8 16:15:24 -509.284703 11.7503 BFGS: 9 16:15:24 -510.816351 10.8024 BFGS: 10 16:15:24 -512.297774 9.9924 BFGS: 11 16:15:24 -513.740973 9.2898 BFGS: 12 16:15:24 -515.156077 8.6731 BFGS: 13 16:15:24 -516.549319 8.4651 BFGS: 14 16:15:24 -517.910775 8.3790 BFGS: 15 16:15:24 -519.234730 8.2915 BFGS: 16 16:15:24 -520.523521 8.2038 BFGS: 17 16:15:24 -521.779900 8.1139 BFGS: 18 16:15:24 -523.005364 8.0228 BFGS: 19 16:15:24 -524.201304 7.9297 BFGS: 20 16:15:24 -525.368609 7.8348 BFGS: 21 16:15:24 -526.508144 7.7377 BFGS: 22 16:15:25 -527.620526 7.6388 BFGS: 23 16:15:25 -528.706360 7.5377 BFGS: 24 16:15:25 -529.766636 7.4349 BFGS: 25 16:15:25 -530.799480 7.3394 BFGS: 26 16:15:25 -531.809516 7.2429 BFGS: 27 16:15:25 -532.797597 7.1340 BFGS: 28 16:15:25 -533.761123 7.0850 BFGS: 29 16:15:26 -534.700654 7.0648 BFGS: 30 16:15:26 -535.616445 7.0406 BFGS: 31 16:15:27 -536.508990 7.0135 BFGS: 32 16:15:27 -537.378620 6.9830 BFGS: 33 16:15:27 -538.225821 6.9502 BFGS: 34 16:15:28 -539.050956 6.9144 BFGS: 35 16:15:28 -539.854527 6.8768 BFGS: 36 16:15:28 -540.636921 6.8367 BFGS: 37 16:15:28 -541.398945 6.8052 BFGS: 38 16:15:29 -542.141267 6.7639 BFGS: 39 16:15:29 -542.863418 6.7185 BFGS: 40 16:15:29 -543.566627 6.6730 BFGS: 41 16:15:29 -544.251033 6.6258 BFGS: 42 16:15:30 -544.917836 6.5932 BFGS: 43 16:15:30 -545.566074 6.5434 BFGS: 44 16:15:30 -546.197664 6.4938 BFGS: 45 16:15:31 -546.813442 6.4464 BFGS: 46 16:15:31 -547.412928 6.3914 BFGS: 47 16:15:31 -547.997280 6.3466 BFGS: 48 16:15:32 -548.566679 6.2929 BFGS: 49 16:15:32 -549.122579 6.2512 BFGS: 50 16:15:32 -549.664317 6.1918 BFGS: 51 16:15:33 -550.192873 6.1449 BFGS: 52 16:15:33 -550.708553 6.0904 BFGS: 53 16:15:33 -551.212684 6.0400 BFGS: 54 16:15:34 -551.704916 5.9929 BFGS: 55 16:15:34 -552.185437 5.9429 BFGS: 56 16:15:35 -552.654634 5.8917 BFGS: 57 16:15:35 -553.113239 5.8465 BFGS: 58 16:15:35 -553.561457 5.7960 BFGS: 59 16:15:36 -553.999816 5.7471 BFGS: 60 16:15:36 -554.428760 5.6985 BFGS: 61 16:15:36 -554.848653 5.6506 BFGS: 62 16:15:36 -555.259985 5.6034 BFGS: 63 16:15:37 -555.663114 5.5568 BFGS: 64 16:15:37 -556.058689 5.5146 BFGS: 65 16:15:38 -556.447210 5.4695 BFGS: 66 16:15:38 -556.828751 5.4247 BFGS: 67 16:15:38 -557.203572 5.3818 BFGS: 68 16:15:39 -557.572783 5.3526 BFGS: 69 16:15:39 -557.936080 5.3143 BFGS: 70 16:15:40 -558.293447 5.2714 BFGS: 71 16:15:40 -558.645619 5.2325 BFGS: 72 16:15:41 -558.992740 5.1927 BFGS: 73 16:15:41 -559.335096 5.1549 BFGS: 74 16:15:42 -559.673082 5.1173 BFGS: 75 16:15:42 -560.006774 5.0810 BFGS: 76 16:15:43 -560.336693 5.0454 BFGS: 77 16:15:43 -560.662771 5.0109 BFGS: 78 16:15:43 -560.985618 4.9771 BFGS: 79 16:15:44 -561.305054 4.9446 BFGS: 80 16:15:44 -561.621982 4.9196 BFGS: 81 16:15:44 -561.935921 4.8885 BFGS: 82 16:15:45 -562.247609 4.8582 BFGS: 83 16:15:45 -562.556914 4.8333 BFGS: 84 16:15:45 -562.864406 4.8136 BFGS: 85 16:15:46 -563.170386 4.7912 BFGS: 86 16:15:46 -563.474305 4.7614 BFGS: 87 16:15:46 -563.776713 4.7382 BFGS: 88 16:15:47 -564.077528 4.7119 BFGS: 89 16:15:47 -564.377077 4.6895 BFGS: 90 16:15:47 -564.675356 4.6656 BFGS: 91 16:15:48 -564.972757 4.6503 BFGS: 92 16:15:48 -565.269259 4.6266 BFGS: 93 16:15:49 -565.565120 4.6079 BFGS: 94 16:15:49 -565.860220 4.5878 BFGS: 95 16:15:50 -566.154833 4.5696 BFGS: 96 16:15:50 -566.448980 4.5520 BFGS: 97 16:15:50 -566.742836 4.5351 BFGS: 98 16:15:51 -567.036463 4.5193 BFGS: 99 16:15:51 -567.329997 4.5040 BFGS: 100 16:15:52 -567.623500 4.4897 BFGS: 101 16:15:53 -567.917082 4.4758 BFGS: 102 16:15:53 -568.210773 4.4627 BFGS: 103 16:15:54 -568.504857 4.4508 BFGS: 104 16:15:54 -568.799382 4.4400 BFGS: 105 16:15:55 -569.094671 4.4306 BFGS: 106 16:15:55 -569.390724 4.4227 BFGS: 107 16:15:55 -569.687930 4.4161 BFGS: 108 16:15:56 -569.986192 4.4117 BFGS: 109 16:15:56 -570.286064 4.4079 BFGS: 110 16:15:57 -570.587158 4.4081 BFGS: 111 16:15:57 -570.891261 4.4151 BFGS: 112 16:15:57 -571.194242 4.4040 BFGS: 113 16:15:58 -571.505717 4.4301 BFGS: 114 16:15:58 -571.814953 4.4448 BFGS: 115 16:15:58 -572.124524 4.4657 BFGS: 116 16:15:59 -572.435096 4.4833 BFGS: 117 16:15:59 -572.746308 4.4943 BFGS: 118 16:16:00 -573.059543 4.5132 BFGS: 119 16:16:00 -573.374414 4.5244 BFGS: 120 16:16:01 -573.692400 4.5455 BFGS: 121 16:16:01 -574.012752 4.5571 BFGS: 122 16:16:02 -574.337179 4.5824 BFGS: 123 16:16:02 -574.664233 4.6044 BFGS: 124 16:16:03 -574.996640 4.6451 BFGS: 125 16:16:03 -575.330192 4.6859 BFGS: 126 16:16:03 -575.654052 4.7568 BFGS: 127 16:16:04 -576.002604 4.7951 BFGS: 128 16:16:04 -576.343623 4.8585 BFGS: 129 16:16:05 -576.683679 4.9254 BFGS: 130 16:16:05 -577.029262 4.9826 BFGS: 131 16:16:06 -577.383833 5.0423 BFGS: 132 16:16:06 -577.745895 5.0963 BFGS: 133 16:16:06 -578.114835 5.1536 BFGS: 134 16:16:07 -578.489629 5.2074 BFGS: 135 16:16:07 -578.870501 5.2658 BFGS: 136 16:16:07 -579.256967 5.3210 BFGS: 137 16:16:07 -579.649589 5.3817 BFGS: 138 16:16:08 -580.047982 5.4387 BFGS: 139 16:16:08 -580.453457 5.5025 BFGS: 140 16:16:08 -580.864867 5.5596 BFGS: 141 16:16:09 -581.283490 5.6288 BFGS: 142 16:16:09 -581.708322 5.6882 BFGS: 143 16:16:10 -582.140894 5.7634 BFGS: 144 16:16:10 -582.579758 5.8215 BFGS: 145 16:16:11 -583.027533 5.9095 BFGS: 146 16:16:11 -583.480450 5.9465 BFGS: 147 16:16:11 -583.839465 5.6550 BFGS: 148 16:16:12 -584.328286 5.7564 BFGS: 149 16:16:12 -584.808455 5.8237 BFGS: 150 16:16:12 -585.301873 5.9057 BFGS: 151 16:16:13 -585.802677 5.9867 BFGS: 152 16:16:13 -586.312667 6.0720 BFGS: 153 16:16:14 -586.832619 6.1605 BFGS: 154 16:16:14 -587.362288 6.2517 BFGS: 155 16:16:15 -587.902373 6.3464 BFGS: 156 16:16:15 -588.453474 6.4450 BFGS: 157 16:16:15 -589.015674 6.5509 BFGS: 158 16:16:16 -589.589929 6.6567 BFGS: 159 16:16:16 -590.175913 6.7655 BFGS: 160 16:16:16 -590.774551 6.8787 BFGS: 161 16:16:17 -591.386225 6.9960 BFGS: 162 16:16:17 -592.011545 7.1177 BFGS: 163 16:16:17 -592.651086 7.2438 BFGS: 164 16:16:18 -593.305482 7.3746 BFGS: 165 16:16:18 -593.975398 7.5102 BFGS: 166 16:16:19 -594.661904 7.6507 BFGS: 167 16:16:19 -595.365436 7.7972 BFGS: 168 16:16:19 -596.086841 7.9487 BFGS: 169 16:16:20 -596.826849 8.1051 BFGS: 170 16:16:20 -597.586427 8.2671 BFGS: 171 16:16:21 -598.366517 8.4347 BFGS: 172 16:16:21 -599.168151 8.6080 BFGS: 173 16:16:21 -599.993598 8.8064 BFGS: 174 16:16:22 -600.844633 8.9900 BFGS: 175 16:16:22 -601.720687 9.1791 BFGS: 176 16:16:22 -602.623474 9.3764 BFGS: 177 16:16:23 -603.554042 9.5800 BFGS: 178 16:16:23 -604.513925 9.7902 BFGS: 179 16:16:23 -605.504656 10.0066 BFGS: 180 16:16:24 -606.527969 10.2294 BFGS: 181 16:16:24 -607.585920 10.4591 BFGS: 182 16:16:25 -608.679959 10.6938 BFGS: 183 16:16:25 -609.812444 10.9355 BFGS: 184 16:16:26 -610.986661 11.1829 BFGS: 185 16:16:26 -612.203067 11.4354 BFGS: 186 16:16:27 -613.463901 11.6923 BFGS: 187 16:16:27 -614.771412 11.9530 BFGS: 188 16:16:28 -616.128139 12.2179 BFGS: 189 16:16:28 -617.536388 12.4858 BFGS: 190 16:16:28 -618.998556 12.7561 BFGS: 191 16:16:29 -620.517148 13.0278 BFGS: 192 16:16:29 -622.094874 13.3014 BFGS: 193 16:16:29 -623.734041 13.5728 BFGS: 194 16:16:30 -625.436087 13.8403 BFGS: 195 16:16:30 -627.203011 14.1069 BFGS: 196 16:16:30 -629.036028 14.3678 BFGS: 197 16:16:30 -630.936593 14.6227 BFGS: 198 16:16:30 -632.905287 14.8695 BFGS: 199 16:16:30 -634.942292 15.1064 BFGS: 200 16:16:30 -637.047209 15.3316 BFGS: 201 16:16:30 -639.218943 15.5435 BFGS: 202 16:16:30 -641.455632 15.7403 BFGS: 203 16:16:30 -643.754592 15.9205 BFGS: 204 16:16:30 -646.112828 16.0826 BFGS: 205 16:16:30 -648.527428 16.2323 BFGS: 206 16:16:30 -650.990433 16.3547 BFGS: 207 16:16:30 -653.496089 16.4555 BFGS: 208 16:16:31 -656.037884 16.5408 BFGS: 209 16:16:31 -658.608994 16.5984 BFGS: 210 16:16:31 -661.204590 16.6372 BFGS: 211 16:16:31 -663.813494 16.6522 BFGS: 212 16:16:31 -666.428290 16.6474 BFGS: 213 16:16:31 -669.042123 16.6245 BFGS: 214 16:16:31 -671.648810 16.5853 BFGS: 215 16:16:31 -674.242934 16.5322 BFGS: 216 16:16:31 -676.819549 16.4702 BFGS: 217 16:16:31 -679.382100 16.4096 BFGS: 218 16:16:31 -681.939075 16.3281 BFGS: 219 16:16:31 -684.489407 16.2263 BFGS: 220 16:16:31 -687.031057 16.1023 BFGS: 221 16:16:32 -689.562859 15.9550 BFGS: 222 16:16:32 -692.083775 15.7830 BFGS: 223 16:16:32 -694.592757 15.5850 BFGS: 224 16:16:32 -697.088221 15.3590 BFGS: 225 16:16:32 -699.569383 15.1043 BFGS: 226 16:16:32 -702.033938 14.8190 BFGS: 227 16:16:32 -704.480970 14.5142 BFGS: 228 16:16:32 -706.907823 14.1638 BFGS: 229 16:16:32 -709.309920 13.7910 BFGS: 230 16:16:32 -711.684428 13.3967 BFGS: 231 16:16:32 -714.028374 13.0259 BFGS: 232 16:16:32 -716.331287 12.6149 BFGS: 233 16:16:32 -718.591596 12.1785 BFGS: 234 16:16:32 -720.799310 11.6826 BFGS: 235 16:16:33 -722.957057 11.1397 BFGS: 236 16:16:33 -725.057328 10.5327 BFGS: 237 16:16:33 -727.093879 9.8863 BFGS: 238 16:16:33 -729.056893 9.1869 BFGS: 239 16:16:33 -730.941550 8.4241 BFGS: 240 16:16:33 -732.718325 7.6235 BFGS: 241 16:16:33 -734.326008 6.7938 BFGS: 242 16:16:33 -735.770310 6.5898 BFGS: 243 16:16:33 -737.061376 6.4416 BFGS: 244 16:16:33 -738.208869 6.2742 BFGS: 245 16:16:33 -739.224289 6.0948 BFGS: 246 16:16:33 -740.118742 5.9040 BFGS: 247 16:16:33 -740.903385 5.7050 BFGS: 248 16:16:34 -741.590182 5.4971 BFGS: 249 16:16:34 -742.191524 5.2829 BFGS: 250 16:16:34 -742.719237 5.0624 BFGS: 251 16:16:34 -743.185135 4.8383 BFGS: 252 16:16:34 -743.600050 4.6101 BFGS: 253 16:16:34 -743.974320 4.3810 BFGS: 254 16:16:34 -744.316834 4.1495 BFGS: 255 16:16:34 -744.636073 4.7983 BFGS: 256 16:16:34 -744.937812 5.4740 BFGS: 257 16:16:34 -745.228561 6.0983 BFGS: 258 16:16:34 -745.510975 6.7196 BFGS: 259 16:16:35 -745.789070 7.2816 BFGS: 260 16:16:35 -746.063755 7.8567 BFGS: 261 16:16:35 -746.337862 8.3612 BFGS: 262 16:16:35 -746.611789 8.8818 BFGS: 263 16:16:35 -746.887368 9.3507 BFGS: 264 16:16:35 -747.165073 9.8204 BFGS: 265 16:16:35 -747.445959 10.2564 BFGS: 266 16:16:35 -747.730670 10.6806 BFGS: 267 16:16:35 -748.018658 11.0833 BFGS: 268 16:16:35 -748.309737 11.4828 BFGS: 269 16:16:35 -748.604730 11.8650 BFGS: 270 16:16:36 -748.903560 12.2307 BFGS: 271 16:16:36 -749.206909 12.5964 BFGS: 272 16:16:36 -749.513249 12.9577 BFGS: 273 16:16:36 -749.824059 13.3111 BFGS: 274 16:16:36 -750.138994 13.6617 BFGS: 275 16:16:36 -750.458255 14.0013 BFGS: 276 16:16:36 -750.782005 14.3468 BFGS: 277 16:16:36 -751.110479 14.6888 BFGS: 278 16:16:36 -751.443757 15.0299 BFGS: 279 16:16:36 -751.781820 15.3695 BFGS: 280 16:16:36 -752.124663 15.7089 BFGS: 281 16:16:36 -752.472229 16.0480 BFGS: 282 16:16:36 -752.824443 16.3874 BFGS: 283 16:16:37 -753.181191 16.7269 BFGS: 284 16:16:37 -753.542504 17.0668 BFGS: 285 16:16:37 -753.907574 17.4084 BFGS: 286 16:16:37 -754.276757 17.7496 BFGS: 287 16:16:37 -754.648851 18.0932 BFGS: 288 16:16:37 -755.024341 18.4377 BFGS: 289 16:16:37 -755.402989 18.7815 BFGS: 290 16:16:37 -755.784615 19.1261 BFGS: 291 16:16:38 -756.169203 19.4687 BFGS: 292 16:16:38 -756.555236 19.8144 BFGS: 293 16:16:38 -756.943247 20.1595 BFGS: 294 16:16:38 -757.333132 20.5045 BFGS: 295 16:16:38 -757.724820 20.8490 BFGS: 296 16:16:38 -758.118248 21.1932 BFGS: 297 16:16:39 -758.514217 21.5365 BFGS: 298 16:16:39 -758.911995 21.8803 BFGS: 299 16:16:39 -759.311600 22.2244 BFGS: 300 16:16:40 -759.713070 22.5664 BFGS: 301 16:16:40 -760.116316 22.9084 BFGS: 302 16:16:41 -760.521334 23.2481 BFGS: 303 16:16:41 -760.928084 23.5874 BFGS: 304 16:16:41 -761.336539 23.9241 BFGS: 305 16:16:42 -761.746685 24.2599 BFGS: 306 16:16:42 -762.158709 24.6058 BFGS: 307 16:16:43 -762.572865 24.9356 BFGS: 308 16:16:43 -762.988593 25.2637 BFGS: 309 16:16:44 -763.405853 25.5883 BFGS: 310 16:16:44 -763.824407 25.9122 BFGS: 311 16:16:44 -764.244361 26.2308 BFGS: 312 16:16:44 -764.665808 26.5485 BFGS: 313 16:16:45 -765.088547 26.8599 BFGS: 314 16:16:45 -765.512727 27.1704 BFGS: 315 16:16:46 -765.938060 27.4734 BFGS: 316 16:16:46 -766.364780 27.7759 BFGS: 317 16:16:47 -766.792484 28.0693 BFGS: 318 16:16:47 -767.221519 28.3628 BFGS: 319 16:16:47 -767.651341 28.6456 BFGS: 320 16:16:48 -768.082629 28.9235 BFGS: 321 16:16:48 -768.514138 29.1979 BFGS: 322 16:16:49 -768.946716 29.4709 BFGS: 323 16:16:49 -769.378874 29.7352 BFGS: 324 16:16:50 -769.812490 29.9982 BFGS: 325 16:16:50 -770.246981 30.2476 BFGS: 326 16:16:50 -770.682700 30.4959 BFGS: 327 16:16:51 -771.118923 30.7299 BFGS: 328 16:16:51 -771.556359 30.9617 BFGS: 329 16:16:52 -771.993010 31.1822 BFGS: 330 16:16:52 -772.431010 31.4017 BFGS: 331 16:16:53 -772.869119 31.6041 BFGS: 332 16:16:53 -773.308892 31.8048 BFGS: 333 16:16:53 -773.748161 31.9880 BFGS: 334 16:16:54 -774.188023 32.1708 BFGS: 335 16:16:54 -774.627081 32.3415 BFGS: 336 16:16:54 -775.067525 32.5057 BFGS: 337 16:16:55 -775.508486 32.6485 BFGS: 338 16:16:55 -775.950214 32.7924 BFGS: 339 16:16:55 -776.392052 32.9211 BFGS: 340 16:16:56 -776.835875 33.0426 BFGS: 341 16:16:56 -777.279777 33.1485 BFGS: 342 16:16:57 -777.726148 33.2468 BFGS: 343 16:16:57 -778.172716 33.3290 BFGS: 344 16:16:57 -778.622533 33.4030 BFGS: 345 16:16:58 -779.073686 33.4513 BFGS: 346 16:16:58 -779.525203 33.5053 BFGS: 347 16:16:58 -779.979642 33.5527 BFGS: 348 16:16:59 -780.439179 33.5775 BFGS: 349 16:16:59 -780.901795 33.6023 BFGS: 350 16:17:00 -781.371898 33.6005 BFGS: 351 16:17:00 -781.836584 33.5784 BFGS: 352 16:17:01 -782.301420 33.5913 BFGS: 353 16:17:01 -782.761600 34.0180 BFGS: 354 16:17:02 -783.224352 34.4450 BFGS: 355 16:17:02 -783.685098 34.8530 BFGS: 356 16:17:03 -784.150359 35.2528 BFGS: 357 16:17:03 -784.615698 35.6385 BFGS: 358 16:17:04 -785.088070 36.0140 BFGS: 359 16:17:04 -785.563080 36.3745 BFGS: 360 16:17:05 -786.047173 36.7221 BFGS: 361 16:17:05 -786.536437 37.0518 BFGS: 362 16:17:05 -787.035644 37.3724 BFGS: 363 16:17:06 -787.542584 37.6703 BFGS: 364 16:17:06 -788.060958 37.9565 BFGS: 365 16:17:07 -788.589211 38.2007 BFGS: 366 16:17:07 -789.129800 38.4655 BFGS: 367 16:17:07 -789.680122 38.6821 BFGS: 368 16:17:08 -790.243992 38.9089 BFGS: 369 16:17:08 -790.818191 39.0890 BFGS: 370 16:17:08 -791.408319 39.2732 BFGS: 371 16:17:09 -792.006649 39.4196 BFGS: 372 16:17:09 -792.622202 39.5553 BFGS: 373 16:17:09 -793.247409 39.6744 BFGS: 374 16:17:09 -793.889554 39.7548 BFGS: 375 16:17:09 -794.542542 39.8456 BFGS: 376 16:17:09 -795.212600 39.8839 BFGS: 377 16:17:09 -795.893019 39.9447 BFGS: 378 16:17:09 -796.590614 39.9392 BFGS: 379 16:17:09 -797.297788 39.9696 BFGS: 380 16:17:09 -798.022148 39.9202 BFGS: 381 16:17:10 -798.755319 39.9194 BFGS: 382 16:17:10 -799.504608 39.8320 BFGS: 383 16:17:10 -800.262779 39.7991 BFGS: 384 16:17:10 -801.034667 39.6734 BFGS: 385 16:17:10 -801.814479 39.5944 BFGS: 386 16:17:10 -802.608944 39.4398 BFGS: 387 16:17:10 -803.411014 39.3262 BFGS: 388 16:17:11 -804.226722 39.1397 BFGS: 389 16:17:11 -805.049260 38.9910 BFGS: 390 16:17:11 -805.884183 38.7740 BFGS: 391 16:17:12 -806.725311 38.5720 BFGS: 392 16:17:12 -807.575689 38.3309 BFGS: 393 16:17:12 -808.432906 38.1178 BFGS: 394 16:17:12 -809.297982 37.8461 BFGS: 395 16:17:13 -810.169242 37.6004 BFGS: 396 16:17:13 -811.046445 37.3041 BFGS: 397 16:17:13 -811.928925 37.0249 BFGS: 398 16:17:14 -812.816048 36.7016 BFGS: 399 16:17:14 -813.707774 36.3943 BFGS: 400 16:17:14 -814.601526 36.0475 BFGS: 401 16:17:15 -815.499612 35.6979 BFGS: 402 16:17:15 -816.399217 35.3341 BFGS: 403 16:17:15 -817.300711 34.9770 BFGS: 404 16:17:15 -818.202300 34.5899 BFGS: 405 16:17:16 -819.104973 34.2080 BFGS: 406 16:17:16 -820.006050 33.8005 BFGS: 407 16:17:16 -820.907409 33.3963 BFGS: 408 16:17:17 -821.805675 32.9703 BFGS: 409 16:17:17 -822.703005 32.5430 BFGS: 410 16:17:17 -823.595077 32.1049 BFGS: 411 16:17:18 -824.485702 31.6591 BFGS: 412 16:17:18 -825.369054 31.2079 BFGS: 413 16:17:18 -826.251280 30.7494 BFGS: 414 16:17:19 -827.123975 30.2815 BFGS: 415 16:17:19 -827.995246 29.8097 BFGS: 416 16:17:20 -828.855323 29.3286 BFGS: 417 16:17:20 -829.713300 28.8443 BFGS: 418 16:17:20 -830.558847 28.3521 BFGS: 419 16:17:21 -831.401605 27.8566 BFGS: 420 16:17:21 -832.230483 27.3551 BFGS: 421 16:17:21 -833.054628 26.8508 BFGS: 422 16:17:21 -833.865553 26.3413 BFGS: 423 16:17:22 -834.670687 25.8396 BFGS: 424 16:17:22 -835.459765 25.3208 BFGS: 425 16:17:22 -836.242082 24.7999 BFGS: 426 16:17:22 -837.010611 24.2774 BFGS: 427 16:17:23 -837.770862 23.7516 BFGS: 428 16:17:23 -838.517085 23.2244 BFGS: 429 16:17:23 -839.253824 22.6944 BFGS: 430 16:17:24 -839.976371 22.1690 BFGS: 431 16:17:24 -840.688168 21.6346 BFGS: 432 16:17:24 -841.385534 21.0993 BFGS: 433 16:17:25 -842.071450 20.5621 BFGS: 434 16:17:25 -842.742613 20.0239 BFGS: 435 16:17:25 -843.401519 19.4843 BFGS: 436 16:17:25 -844.045391 18.9437 BFGS: 437 16:17:26 -844.676270 18.4019 BFGS: 438 16:17:26 -845.291835 17.8593 BFGS: 439 16:17:26 -845.893737 17.3157 BFGS: 440 16:17:26 -846.480034 16.7714 BFGS: 441 16:17:27 -847.052049 16.2262 BFGS: 442 16:17:27 -847.608153 15.6805 BFGS: 443 16:17:27 -848.149389 15.1339 BFGS: 444 16:17:27 -848.674384 14.5867 BFGS: 445 16:17:27 -849.183943 14.0387 BFGS: 446 16:17:28 -849.676901 13.4900 BFGS: 447 16:17:28 -850.153952 12.9404 BFGS: 448 16:17:28 -850.614010 12.3907 BFGS: 449 16:17:29 -851.056561 11.8420 BFGS: 450 16:17:29 -851.482164 11.2904 BFGS: 451 16:17:29 -851.890185 10.7380 BFGS: 452 16:17:29 -852.280715 10.1835 BFGS: 453 16:17:29 -852.653044 9.6272 BFGS: 454 16:17:29 -853.007326 9.0751 BFGS: 455 16:17:30 -853.343055 8.5126 BFGS: 456 16:17:30 -853.659598 7.9466 BFGS: 457 16:17:30 -853.956437 7.3754 BFGS: 458 16:17:30 -854.233103 6.7979 BFGS: 459 16:17:30 -854.488934 6.2124 BFGS: 460 16:17:30 -854.723281 5.6163 BFGS: 461 16:17:30 -854.935253 5.0062 BFGS: 462 16:17:30 -855.123874 4.3765 BFGS: 463 16:17:30 -855.287807 3.7181 BFGS: 464 16:17:30 -855.425369 3.0139 BFGS: 465 16:17:30 -855.534670 2.2246 BFGS: 466 16:17:31 -855.609026 1.2226 BFGS: 467 16:17:31 -855.637049 1.0775 BFGS: 468 16:17:31 -855.717041 1.0694 BFGS: 469 16:17:31 -855.764257 0.9606 BFGS: 470 16:17:31 -855.802676 0.8203 BFGS: 471 16:17:31 -855.834859 0.6588 BFGS: 472 16:17:31 -855.860493 0.4824 BFGS: 473 16:17:31 -855.879396 0.4202 BFGS: 474 16:17:31 -855.891261 0.3944 BFGS: 475 16:17:31 -855.896150 0.3457 BFGS: 476 16:17:31 -855.897209 0.2747 BFGS: 477 16:17:31 -855.898999 0.1142 BFGS: 478 16:17:32 -855.899233 0.0457 BFGS: 479 16:17:32 -855.899292 0.0272 BFGS: 480 16:17:32 -855.899312 0.0162 BFGS: 481 16:17:32 -855.899319 0.0038 BFGS: 482 16:17:32 -855.899319 0.0010 BFGS: 483 16:17:32 -855.899319 0.0002 BFGS: 484 16:17:32 -855.899319 0.0000 BFGS: 485 16:17:32 -855.899319 0.0000 BFGS: 486 16:17:32 -855.899319 0.0000 BFGS: 487 16:17:32 -855.899319 0.0000 BFGS: 488 16:17:32 -855.899319 0.0000 BFGS: 489 16:17:32 -855.899319 0.0000 BFGS: 490 16:17:32 -855.899319 0.0000 Minimization converged after 490 steps. Maximum force component: 1.274374547140634e-08 eV/Angstrom Maximum stress component: 2.953997790577296e-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 = [[1.44658738e-32 0.00000000e+00 1.14699828e-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 2.78180348e-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([[4.371301561556331, 7.260418210891843e-17, 6.158280072302703e-36], [-2.1856507807781655, 3.785658199910332, 1.4719284597458446e-35], [-2.160338136965942e-36, 1.230274139615731e-35, 10.977459873039466]]) forces = [[ 3.83149879e-31 6.63635057e-31 3.84875064e-30] [ 3.83149879e-31 6.63635057e-31 -1.32300803e-29] [ 3.83149879e-31 6.63635057e-31 3.84875064e-30] [ 1.10364073e-08 -6.37187274e-09 1.19799399e-09] [ 1.44337383e-24 1.27437455e-08 1.19799399e-09] [-1.10364073e-08 -6.37187274e-09 1.19799399e-09] [-1.10364073e-08 6.37187274e-09 -1.19799399e-09] [ 1.10364073e-08 6.37187274e-09 -1.19799399e-09] [ 2.17248207e-24 -1.27437455e-08 -1.19799399e-09] [ 1.10364073e-08 -6.37187274e-09 1.19799399e-09] [-3.82684330e-24 1.27437455e-08 1.19799399e-09] [-1.10364073e-08 -6.37187274e-09 1.19799399e-09] [-1.10364073e-08 6.37187274e-09 -1.19799399e-09] [ 1.10364073e-08 6.37187274e-09 -1.19799399e-09] [ 2.10987396e-25 -1.27437455e-08 -1.19799399e-09] [ 1.10364073e-08 -6.37187274e-09 1.19799399e-09] [ 3.25130178e-24 1.27437455e-08 1.19799399e-09] [-1.10364073e-08 -6.37187274e-09 1.19799399e-09] [-1.10364073e-08 6.37187274e-09 -1.19799399e-09] [ 1.10364073e-08 6.37187274e-09 -1.19799399e-09] [-3.25130178e-24 -1.27437455e-08 -1.19799399e-09] [-3.73772814e-09 2.15797835e-09 -5.41081333e-09] [ 4.55405566e-25 -4.31595670e-09 -5.41081333e-09] [ 3.73772814e-09 2.15797835e-09 -5.41081333e-09] [ 3.73772814e-09 -2.15797835e-09 5.41081333e-09] [-3.73772814e-09 -2.15797835e-09 5.41081333e-09] [ 3.71775047e-25 4.31595670e-09 5.41081333e-09] [-3.73772814e-09 2.15797835e-09 -5.41081333e-09] [ 4.18152593e-26 -4.31595670e-09 -5.41081333e-09] [ 3.73772814e-09 2.15797835e-09 -5.41081333e-09] [ 3.73772814e-09 -2.15797835e-09 5.41081333e-09] [-3.73772814e-09 -2.15797835e-09 5.41081333e-09] [-8.68995872e-25 4.31595670e-09 5.41081333e-09] [-3.73772814e-09 2.15797835e-09 -5.41081333e-09] [-3.49681040e-26 -4.31595670e-09 -5.41081333e-09] [ 3.73772814e-09 2.15797835e-09 -5.41081333e-09] [ 3.73772814e-09 -2.15797835e-09 5.41081333e-09] [-3.73772814e-09 -2.15797835e-09 5.41081333e-09] [-1.32097786e-24 4.31595670e-09 5.41081333e-09] [-1.53259951e-29 5.30908045e-30 8.46809475e-10] [ 6.13039806e-30 -8.47221171e-46 -8.46809475e-10] [-6.89669781e-30 8.34493482e-46 8.46809475e-10] [ 1.22607961e-29 -1.06181609e-29 -8.46809475e-10] [-1.66650102e-46 9.49042684e-46 8.46809475e-10] [ 1.66650102e-46 -9.49042684e-46 -8.46809475e-10]] stress = [-1.72124535e-10 -1.72124535e-10 2.95399779e-10 1.32964308e-44 4.57026853e-45 -1.86547243e-26] energy per atom = -19.019984868440645 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0