element(s): ['B', 'N'] 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: ['5.4905681', '2.2603075', '0.11517925', '0.30329954', '0.81962341', '0.50457449', '0.83087705'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'N'] representative atom coordinates = [[0. 0. 0. ] [0.82789204 0.17210796 0.4754075 ] [0.89123248 0.10876752 0.61334201] [0. 0. 0.11517925]] spacegroup = 166 cell = [[5.4906, 0, 0], [-2.7453, 4.7549990820188, 0], [0, 0, 12.4104]] ========================================= Step Time Energy fmax BFGS: 0 15:53:37 -509.953782 53.843931 BFGS: 1 15:53:38 -523.643838 23.526915 BFGS: 2 15:53:40 -533.360811 21.034231 BFGS: 3 15:53:41 -537.195941 17.050185 BFGS: 4 15:53:43 -539.753781 14.371437 BFGS: 5 15:53:44 -541.796563 12.457778 BFGS: 6 15:53:46 -543.584901 10.967888 BFGS: 7 15:53:47 -545.212560 9.762550 BFGS: 8 15:53:49 -546.719582 8.779897 BFGS: 9 15:53:50 -548.144947 8.514410 BFGS: 10 15:53:52 -549.504140 8.381265 BFGS: 11 15:53:53 -550.812052 8.250187 BFGS: 12 15:53:55 -552.074708 8.127929 BFGS: 13 15:53:56 -553.298577 8.007091 BFGS: 14 15:53:58 -554.486574 7.890253 BFGS: 15 15:53:59 -555.641838 7.773833 BFGS: 16 15:54:01 -556.765903 7.671580 BFGS: 17 15:54:02 -557.860452 7.682385 BFGS: 18 15:54:03 -558.926754 7.686089 BFGS: 19 15:54:05 -559.966564 7.682675 BFGS: 20 15:54:06 -560.979532 7.672776 BFGS: 21 15:54:08 -561.966633 7.665684 BFGS: 22 15:54:10 -562.929664 7.646165 BFGS: 23 15:54:12 -563.866666 7.621406 BFGS: 24 15:54:13 -564.778218 7.593807 BFGS: 25 15:54:15 -565.665719 7.559985 BFGS: 26 15:54:17 -566.528569 7.520682 BFGS: 27 15:54:18 -567.368691 7.475198 BFGS: 28 15:54:20 -568.187020 7.422681 BFGS: 29 15:54:22 -568.983788 7.389289 BFGS: 30 15:54:24 -569.758206 7.327773 BFGS: 31 15:54:26 -570.512910 7.276527 BFGS: 32 15:54:27 -571.248621 7.209657 BFGS: 33 15:54:29 -571.964256 7.150227 BFGS: 34 15:54:31 -572.658238 7.080226 BFGS: 35 15:54:32 -573.332820 7.017093 BFGS: 36 15:54:34 -573.986797 6.943686 BFGS: 37 15:54:36 -574.622327 6.877750 BFGS: 38 15:54:38 -575.238474 6.802821 BFGS: 39 15:54:40 -575.837494 6.736129 BFGS: 40 15:54:42 -576.417957 6.657467 BFGS: 41 15:54:43 -576.981994 6.588718 BFGS: 42 15:54:45 -577.528693 6.509250 BFGS: 43 15:54:47 -578.059888 6.439274 BFGS: 44 15:54:49 -578.574912 6.359729 BFGS: 45 15:54:50 -579.075341 6.288936 BFGS: 46 15:54:52 -579.560764 6.209864 BFGS: 47 15:54:54 -580.032736 6.144889 BFGS: 48 15:54:55 -580.491193 6.077718 BFGS: 49 15:54:57 -580.936963 6.005397 BFGS: 50 15:54:59 -581.370038 5.928872 BFGS: 51 15:55:01 -581.791360 5.858357 BFGS: 52 15:55:03 -582.201253 5.786316 BFGS: 53 15:55:05 -582.600494 5.717249 BFGS: 54 15:55:07 -582.988958 5.649049 BFGS: 55 15:55:09 -583.367433 5.580365 BFGS: 56 15:55:11 -583.736425 5.512024 BFGS: 57 15:55:12 -584.096235 5.445576 BFGS: 58 15:55:14 -584.447201 5.373697 BFGS: 59 15:55:16 -584.789821 5.310008 BFGS: 60 15:55:18 -585.124529 5.241934 BFGS: 61 15:55:20 -585.451693 5.178643 BFGS: 62 15:55:21 -585.771669 5.111303 BFGS: 63 15:55:23 -586.084572 5.049865 BFGS: 64 15:55:25 -586.391124 4.985001 BFGS: 65 15:55:27 -586.691161 4.924997 BFGS: 66 15:55:29 -586.985657 4.863028 BFGS: 67 15:55:30 -587.274166 4.804167 BFGS: 68 15:55:32 -587.557822 4.745373 BFGS: 69 15:55:34 -587.836056 4.687633 BFGS: 70 15:55:36 -588.110594 4.651229 BFGS: 71 15:55:38 -588.380760 4.592291 BFGS: 72 15:55:40 -588.647160 4.540928 BFGS: 73 15:55:41 -588.909764 4.499205 BFGS: 74 15:55:43 -589.169758 4.451890 BFGS: 75 15:55:45 -589.425862 4.398454 BFGS: 76 15:55:47 -589.678951 4.351507 BFGS: 77 15:55:48 -589.928783 4.301174 BFGS: 78 15:55:50 -590.175873 4.255893 BFGS: 79 15:55:52 -590.420182 4.207936 BFGS: 80 15:55:54 -590.662055 4.164769 BFGS: 81 15:55:56 -590.901552 4.118874 BFGS: 82 15:55:58 -591.138912 4.077992 BFGS: 83 15:56:00 -591.374250 4.034053 BFGS: 84 15:56:02 -591.607734 3.995412 BFGS: 85 15:56:03 -591.839636 3.968141 BFGS: 86 15:56:05 -592.070721 3.933788 BFGS: 87 15:56:07 -592.300204 3.893004 BFGS: 88 15:56:09 -592.528443 3.858527 BFGS: 89 15:56:11 -592.755477 3.821068 BFGS: 90 15:56:13 -592.981419 3.787882 BFGS: 91 15:56:15 -593.206424 3.752939 BFGS: 92 15:56:17 -593.430532 3.721460 BFGS: 93 15:56:18 -593.653920 3.688759 BFGS: 94 15:56:20 -593.876608 3.659106 BFGS: 95 15:56:22 -594.098764 3.628532 BFGS: 96 15:56:24 -594.320410 3.600731 BFGS: 97 15:56:26 -594.541952 3.577418 BFGS: 98 15:56:27 -594.763729 3.561699 BFGS: 99 15:56:29 -594.985350 3.537364 BFGS: 100 15:56:30 -595.206642 3.510862 BFGS: 101 15:56:32 -595.427787 3.486228 BFGS: 102 15:56:34 -595.648847 3.461791 BFGS: 103 15:56:36 -595.869868 3.438570 BFGS: 104 15:56:37 -596.090937 3.415720 BFGS: 105 15:56:39 -596.312089 3.394025 BFGS: 106 15:56:41 -596.533403 3.372689 BFGS: 107 15:56:43 -596.754907 3.352460 BFGS: 108 15:56:44 -596.976658 3.332537 BFGS: 109 15:56:46 -597.198638 3.313394 BFGS: 110 15:56:48 -597.421053 3.295027 BFGS: 111 15:56:50 -597.643948 3.277799 BFGS: 112 15:56:52 -597.867508 3.261316 BFGS: 113 15:56:53 -598.091750 3.246303 BFGS: 114 15:56:54 -598.316882 3.231901 BFGS: 115 15:56:56 -598.542884 3.219466 BFGS: 116 15:56:58 -598.770017 3.207168 BFGS: 117 15:56:59 -598.998185 3.197941 BFGS: 118 15:57:01 -599.227809 3.187076 BFGS: 119 15:57:03 -599.458995 3.193523 BFGS: 120 15:57:05 -599.692260 3.175241 BFGS: 121 15:57:06 -599.927397 3.179603 BFGS: 122 15:57:08 -600.165279 3.172660 BFGS: 123 15:57:10 -600.404697 3.177222 BFGS: 124 15:57:11 -600.646598 3.175426 BFGS: 125 15:57:13 -600.885024 3.163511 BFGS: 126 15:57:15 -601.132029 3.173002 BFGS: 127 15:57:17 -601.379012 3.174948 BFGS: 128 15:57:18 -601.629923 3.188397 BFGS: 129 15:57:20 -601.881880 3.191722 BFGS: 130 15:57:21 -602.137932 3.212349 BFGS: 131 15:57:23 -602.394932 3.218561 BFGS: 132 15:57:25 -602.658992 3.270723 BFGS: 133 15:57:27 -602.924526 3.362160 BFGS: 134 15:57:28 -603.191185 3.368041 BFGS: 135 15:57:30 -603.460968 3.392509 BFGS: 136 15:57:31 -603.734118 3.411115 BFGS: 137 15:57:33 -604.010609 3.437580 BFGS: 138 15:57:35 -604.290824 3.467805 BFGS: 139 15:57:36 -604.574840 3.497958 BFGS: 140 15:57:38 -604.862708 3.525648 BFGS: 141 15:57:39 -605.154482 3.559241 BFGS: 142 15:57:40 -605.450511 3.589915 BFGS: 143 15:57:42 -605.750940 3.631696 BFGS: 144 15:57:44 -606.055907 3.663704 BFGS: 145 15:57:46 -606.365538 3.713810 BFGS: 146 15:57:48 -606.680098 3.744174 BFGS: 147 15:57:50 -606.999333 3.818229 BFGS: 148 15:57:51 -607.324209 3.827101 BFGS: 149 15:57:53 -607.587333 4.375474 BFGS: 150 15:57:55 -607.918586 4.453046 BFGS: 151 15:57:56 -608.265922 4.501549 BFGS: 152 15:57:58 -608.618171 4.552201 BFGS: 153 15:58:00 -608.977097 4.607297 BFGS: 154 15:58:02 -609.341949 4.665191 BFGS: 155 15:58:03 -609.713155 4.725359 BFGS: 156 15:58:05 -610.090898 4.787938 BFGS: 157 15:58:06 -610.475796 4.867434 BFGS: 158 15:58:08 -610.868902 4.941959 BFGS: 159 15:58:10 -611.269893 5.011166 BFGS: 160 15:58:11 -611.678043 5.084033 BFGS: 161 15:58:13 -612.094040 5.159465 BFGS: 162 15:58:15 -612.518174 5.237423 BFGS: 163 15:58:17 -612.950742 5.318023 BFGS: 164 15:58:18 -613.392075 5.401271 BFGS: 165 15:58:20 -613.842513 5.487217 BFGS: 166 15:58:21 -614.302420 5.575897 BFGS: 167 15:58:23 -614.772180 5.667352 BFGS: 168 15:58:24 -615.252197 5.761625 BFGS: 169 15:58:26 -615.742905 5.858758 BFGS: 170 15:58:28 -616.244758 5.958795 BFGS: 171 15:58:29 -616.758374 6.066087 BFGS: 172 15:58:31 -617.284450 6.172515 BFGS: 173 15:58:33 -617.823110 6.281681 BFGS: 174 15:58:35 -618.375079 6.393930 BFGS: 175 15:58:36 -618.940974 6.509307 BFGS: 176 15:58:38 -619.521470 6.627893 BFGS: 177 15:58:40 -620.117412 6.757350 BFGS: 178 15:58:41 -620.729956 6.884986 BFGS: 179 15:58:43 -621.359319 7.013350 BFGS: 180 15:58:45 -622.006740 7.145248 BFGS: 181 15:58:47 -622.673253 7.280499 BFGS: 182 15:58:49 -623.359541 7.419761 BFGS: 183 15:58:50 -624.066874 7.578119 BFGS: 184 15:58:52 -624.795891 7.725345 BFGS: 185 15:58:54 -625.548254 7.875486 BFGS: 186 15:58:56 -626.325325 8.029750 BFGS: 187 15:58:57 -627.128609 8.187885 BFGS: 188 15:58:59 -627.959685 8.350106 BFGS: 189 15:59:00 -628.820457 8.532282 BFGS: 190 15:59:02 -629.712582 8.702112 BFGS: 191 15:59:04 -630.638135 8.876641 BFGS: 192 15:59:05 -631.599218 9.077013 BFGS: 193 15:59:07 -632.598788 9.327734 BFGS: 194 15:59:09 -633.639150 9.587898 BFGS: 195 15:59:11 -634.722044 9.856739 BFGS: 196 15:59:13 -635.850425 10.133551 BFGS: 197 15:59:15 -637.027470 10.418317 BFGS: 198 15:59:16 -638.256153 10.710792 BFGS: 199 15:59:18 -639.539519 11.010235 BFGS: 200 15:59:20 -640.880776 11.316244 BFGS: 201 15:59:22 -642.283258 11.627822 BFGS: 202 15:59:24 -643.750549 11.956984 BFGS: 203 15:59:25 -645.287163 12.278312 BFGS: 204 15:59:26 -646.896012 12.612141 BFGS: 205 15:59:28 -648.581756 12.944260 BFGS: 206 15:59:29 -650.345665 13.264099 BFGS: 207 15:59:31 -652.190673 13.581719 BFGS: 208 15:59:32 -654.119193 13.890288 BFGS: 209 15:59:34 -656.131178 14.196887 BFGS: 210 15:59:35 -658.227158 14.492332 BFGS: 211 15:59:37 -660.407058 14.775617 BFGS: 212 15:59:38 -662.669656 15.044302 BFGS: 213 15:59:40 -665.012639 15.296252 BFGS: 214 15:59:42 -667.432513 15.529469 BFGS: 215 15:59:43 -669.924596 15.742232 BFGS: 216 15:59:45 -672.483053 15.933169 BFGS: 217 15:59:46 -675.101011 16.101342 BFGS: 218 15:59:48 -677.770745 16.246304 BFGS: 219 15:59:49 -680.483947 16.368143 BFGS: 220 15:59:51 -683.232139 16.467497 BFGS: 221 15:59:52 -686.007147 16.545771 BFGS: 222 15:59:54 -688.801336 16.604116 BFGS: 223 15:59:55 -691.610978 16.648381 BFGS: 224 15:59:57 -694.427983 16.669015 BFGS: 225 15:59:58 -697.245166 16.680588 BFGS: 226 16:00:00 -700.059976 16.680347 BFGS: 227 16:00:01 -702.871514 16.751084 BFGS: 228 16:00:03 -705.680049 16.862852 BFGS: 229 16:00:04 -708.486473 16.958732 BFGS: 230 16:00:06 -711.291589 17.037531 BFGS: 231 16:00:07 -714.095491 17.097450 BFGS: 232 16:00:09 -716.897165 17.135835 BFGS: 233 16:00:10 -719.696755 17.161607 BFGS: 234 16:00:12 -722.489971 17.166499 BFGS: 235 16:00:13 -725.274508 17.151095 BFGS: 236 16:00:15 -728.043761 17.102872 BFGS: 237 16:00:16 -730.793306 17.023995 BFGS: 238 16:00:17 -733.517225 16.912070 BFGS: 239 16:00:19 -736.208704 16.764817 BFGS: 240 16:00:20 -738.859981 16.580380 BFGS: 241 16:00:22 -741.462382 16.357292 BFGS: 242 16:00:23 -744.006525 16.101438 BFGS: 243 16:00:25 -746.485013 15.798956 BFGS: 244 16:00:26 -748.882664 15.458189 BFGS: 245 16:00:27 -751.190539 15.076360 BFGS: 246 16:00:29 -753.396224 14.650572 BFGS: 247 16:00:30 -755.489332 14.184428 BFGS: 248 16:00:32 -757.459237 13.680803 BFGS: 249 16:00:33 -759.295422 13.136865 BFGS: 250 16:00:34 -760.989506 12.552986 BFGS: 251 16:00:35 -762.533094 11.944604 BFGS: 252 16:00:37 -763.921938 11.286627 BFGS: 253 16:00:38 -765.146938 10.623667 BFGS: 254 16:00:40 -766.208733 9.914714 BFGS: 255 16:00:42 -767.103580 9.672631 BFGS: 256 16:00:44 -767.832743 9.619434 BFGS: 257 16:00:45 -768.402024 9.542241 BFGS: 258 16:00:47 -768.823928 9.441353 BFGS: 259 16:00:48 -769.118865 9.324552 BFGS: 260 16:00:50 -769.318973 9.173638 BFGS: 261 16:00:51 -769.472213 9.013719 BFGS: 262 16:00:53 -769.623950 8.823530 BFGS: 263 16:00:54 -769.800702 8.642184 BFGS: 264 16:00:56 -770.009907 8.428091 BFGS: 265 16:00:57 -770.252315 8.233926 BFGS: 266 16:00:59 -770.519794 8.017708 BFGS: 267 16:01:01 -770.811257 7.870304 BFGS: 268 16:01:02 -771.120253 7.917006 BFGS: 269 16:01:04 -771.442700 7.865098 BFGS: 270 16:01:05 -771.775745 7.807167 BFGS: 271 16:01:07 -772.117144 7.684677 BFGS: 272 16:01:09 -772.462336 7.551129 BFGS: 273 16:01:10 -772.809441 7.368395 BFGS: 274 16:01:12 -773.154938 7.172129 BFGS: 275 16:01:14 -773.494898 6.940118 BFGS: 276 16:01:16 -773.827336 6.692898 BFGS: 277 16:01:17 -774.151658 6.409761 BFGS: 278 16:01:19 -774.463526 6.113487 BFGS: 279 16:01:20 -774.763504 5.784288 BFGS: 280 16:01:22 -775.046820 5.444236 BFGS: 281 16:01:24 -775.315258 5.071900 BFGS: 282 16:01:26 -775.563335 4.691624 BFGS: 283 16:01:27 -775.794260 4.289848 BFGS: 284 16:01:29 -776.001819 3.880138 BFGS: 285 16:01:30 -776.189635 3.429798 BFGS: 286 16:01:32 -776.351466 2.978281 BFGS: 287 16:01:34 -776.490385 2.560786 BFGS: 288 16:01:35 -776.600969 2.234524 BFGS: 289 16:01:37 -776.684507 1.890936 BFGS: 290 16:01:38 -776.736848 1.548222 BFGS: 291 16:01:40 -776.757099 1.181428 BFGS: 292 16:01:42 -776.757699 1.170442 BFGS: 293 16:01:44 -776.758038 1.175925 BFGS: 294 16:01:45 -776.758807 1.228797 BFGS: 295 16:01:47 -776.758878 1.235653 BFGS: 296 16:01:49 -776.758931 1.245371 BFGS: 297 16:01:50 -776.758964 1.248656 BFGS: 298 16:01:52 -776.758977 1.248595 BFGS: 299 16:01:54 -776.758982 1.247752 BFGS: 300 16:01:56 -776.758984 1.247397 BFGS: 301 16:01:57 -776.758990 1.245798 BFGS: 302 16:01:59 -776.758997 1.244601 BFGS: 303 16:02:00 -776.759024 1.241761 BFGS: 304 16:02:02 -776.759086 1.237840 BFGS: 305 16:02:04 -776.759259 1.231489 BFGS: 306 16:02:05 -776.759702 1.222288 BFGS: 307 16:02:07 -776.760876 1.209567 BFGS: 308 16:02:08 -776.763978 1.194901 BFGS: 309 16:02:10 -776.772363 1.186358 BFGS: 310 16:02:12 -776.796334 1.218195 BFGS: 311 16:02:14 -776.839045 1.311922 BFGS: 312 16:02:15 -776.886802 1.454856 BFGS: 313 16:02:17 -776.937723 1.720261 BFGS: 314 16:02:18 -776.988267 1.986458 BFGS: 315 16:02:20 -777.038250 2.255002 BFGS: 316 16:02:22 -777.087114 2.525942 BFGS: 317 16:02:24 -777.134381 2.799292 BFGS: 318 16:02:25 -777.179615 3.074883 BFGS: 319 16:02:27 -777.222485 3.352318 BFGS: 320 16:02:29 -777.262833 3.630933 BFGS: 321 16:02:31 -777.301713 3.905954 BFGS: 322 16:02:32 -777.338604 4.160009 BFGS: 323 16:02:34 -777.399406 4.361701 BFGS: 324 16:02:35 -777.818734 4.004425 BFGS: 325 16:02:37 -778.391997 3.116266 BFGS: 326 16:02:38 -778.732593 3.354952 BFGS: 327 16:02:40 -779.033289 3.548962 BFGS: 328 16:02:42 -779.327385 3.730414 BFGS: 329 16:02:44 -779.621660 3.911603 BFGS: 330 16:02:46 -779.913154 4.095836 BFGS: 331 16:02:47 -780.178419 4.294313 BFGS: 332 16:02:49 -780.558292 4.430505 BFGS: 333 16:02:51 -780.876192 4.833126 BFGS: 334 16:02:52 -781.192849 5.749837 BFGS: 335 16:02:54 -781.509807 6.695471 BFGS: 336 16:02:56 -781.843135 7.314734 BFGS: 337 16:02:57 -782.105533 8.197057 BFGS: 338 16:02:59 -782.364443 8.990034 BFGS: 339 16:03:01 -782.601428 9.822722 BFGS: 340 16:03:02 -782.826754 10.656020 BFGS: 341 16:03:04 -783.043866 11.479772 BFGS: 342 16:03:05 -783.249347 12.322415 BFGS: 343 16:03:07 -783.452828 13.145622 BFGS: 344 16:03:09 -783.651115 13.961338 BFGS: 345 16:03:10 -783.842000 14.776845 BFGS: 346 16:03:12 -784.030815 15.575578 BFGS: 347 16:03:13 -784.215705 16.360352 BFGS: 348 16:03:15 -784.396842 17.130250 BFGS: 349 16:03:17 -784.574642 17.884086 BFGS: 350 16:03:19 -784.749414 18.620732 BFGS: 351 16:03:20 -784.921790 19.332900 BFGS: 352 16:03:22 -785.090462 20.035221 BFGS: 353 16:03:24 -785.258112 20.715510 BFGS: 354 16:03:25 -785.424711 21.373302 BFGS: 355 16:03:27 -785.590244 22.009331 BFGS: 356 16:03:28 -785.755170 22.622210 BFGS: 357 16:03:30 -785.919725 23.212039 BFGS: 358 16:03:32 -786.084424 23.773237 BFGS: 359 16:03:34 -786.248011 24.318266 BFGS: 360 16:03:35 -786.413444 24.833266 BFGS: 361 16:03:37 -786.572651 25.322769 BFGS: 362 16:03:39 -786.737475 25.800515 BFGS: 363 16:03:40 -786.903563 26.250886 BFGS: 364 16:03:42 -787.070950 26.673563 BFGS: 365 16:03:43 -787.239878 27.072671 BFGS: 366 16:03:45 -787.407430 27.442937 BFGS: 367 16:03:47 -787.575321 27.797167 BFGS: 368 16:03:48 -787.745987 28.125892 BFGS: 369 16:03:50 -787.917969 28.430205 BFGS: 370 16:03:51 -788.091069 28.709835 BFGS: 371 16:03:53 -788.265398 28.964225 BFGS: 372 16:03:55 -788.440585 29.199648 BFGS: 373 16:03:56 -788.614635 29.409977 BFGS: 374 16:03:58 -788.791163 29.612750 BFGS: 375 16:03:59 -788.967555 29.778126 BFGS: 376 16:04:01 -789.145815 29.932333 BFGS: 377 16:04:03 -789.323357 30.058150 BFGS: 378 16:04:04 -789.502601 30.179348 BFGS: 379 16:04:06 -789.682807 30.263155 BFGS: 380 16:04:08 -789.862864 30.345204 BFGS: 381 16:04:09 -790.043314 30.392886 BFGS: 382 16:04:11 -790.225643 30.434000 BFGS: 383 16:04:13 -790.408966 30.448885 BFGS: 384 16:04:14 -790.592070 30.454077 BFGS: 385 16:04:16 -790.776248 30.430123 BFGS: 386 16:04:18 -790.961354 30.401056 BFGS: 387 16:04:19 -791.146689 30.343447 BFGS: 388 16:04:21 -791.332831 30.280984 BFGS: 389 16:04:23 -791.519025 30.191369 BFGS: 390 16:04:24 -791.705055 30.095662 BFGS: 391 16:04:26 -791.891672 29.973298 BFGS: 392 16:04:28 -792.078772 29.847743 BFGS: 393 16:04:29 -792.265254 29.696263 BFGS: 394 16:04:31 -792.451831 29.541712 BFGS: 395 16:04:32 -792.637357 29.362722 BFGS: 396 16:04:34 -792.822572 29.181300 BFGS: 397 16:04:36 -793.006270 28.977339 BFGS: 398 16:04:37 -793.189239 28.772364 BFGS: 399 16:04:39 -793.370213 28.547189 BFGS: 400 16:04:41 -793.550052 28.323156 BFGS: 401 16:04:42 -793.727416 28.081618 BFGS: 402 16:04:44 -793.903236 27.843780 BFGS: 403 16:04:45 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-808.953985 16.896805 BFGS: 477 16:06:30 -809.627908 16.721669 BFGS: 478 16:06:31 -810.293593 16.542368 BFGS: 479 16:06:33 -810.950784 16.357560 BFGS: 480 16:06:34 -811.600453 16.172513 BFGS: 481 16:06:36 -812.242955 15.977564 BFGS: 482 16:06:37 -812.877467 15.777389 BFGS: 483 16:06:39 -813.504133 15.572344 BFGS: 484 16:06:40 -814.122884 15.359762 BFGS: 485 16:06:42 -814.732697 15.144682 BFGS: 486 16:06:43 -815.333967 14.924707 BFGS: 487 16:06:44 -815.926284 14.700571 BFGS: 488 16:06:46 -816.508835 14.471859 BFGS: 489 16:06:47 -817.081982 14.255079 BFGS: 490 16:06:48 -817.643859 14.017248 BFGS: 491 16:06:49 -818.195666 13.778023 BFGS: 492 16:06:51 -818.734897 13.533328 BFGS: 493 16:06:52 -819.262464 13.287924 BFGS: 494 16:06:53 -819.776579 13.038573 BFGS: 495 16:06:55 -820.278152 13.101720 BFGS: 496 16:06:56 -820.765281 13.215767 BFGS: 497 16:06:58 -821.239488 13.337150 BFGS: 498 16:07:00 -821.698627 13.472171 BFGS: 499 16:07:01 -822.140380 13.613239 BFGS: 500 16:07:03 -822.556330 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-832.788738 16.516386 BFGS: 550 16:08:15 -832.912975 16.498668 BFGS: 551 16:08:16 -833.033488 16.473842 BFGS: 552 16:08:17 -833.150886 16.456673 BFGS: 553 16:08:19 -833.264987 16.434418 BFGS: 554 16:08:20 -833.375866 16.413535 BFGS: 555 16:08:22 -833.483458 16.390427 BFGS: 556 16:08:23 -833.587790 16.366945 BFGS: 557 16:08:25 -833.689355 16.342055 BFGS: 558 16:08:26 -833.787282 16.325510 BFGS: 559 16:08:28 -833.882321 16.294001 BFGS: 560 16:08:29 -833.974134 16.268093 BFGS: 561 16:08:30 -834.062751 16.237983 BFGS: 562 16:08:32 -834.148198 16.205285 BFGS: 563 16:08:33 -834.230252 16.176566 BFGS: 564 16:08:35 -834.309254 16.144153 BFGS: 565 16:08:36 -834.385132 16.111764 BFGS: 566 16:08:37 -834.457891 16.077631 BFGS: 567 16:08:39 -834.527545 16.042535 BFGS: 568 16:08:40 -834.594258 16.006528 BFGS: 569 16:08:42 -834.658109 15.971178 BFGS: 570 16:08:43 -834.719357 15.935684 BFGS: 571 16:08:44 -834.777476 15.882533 BFGS: 572 16:08:46 -834.832558 15.847202 BFGS: 573 16:08:47 -834.884691 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598 16:09:25 -835.362515 14.409457 BFGS: 599 16:09:26 -835.362684 14.428502 BFGS: 600 16:09:27 -835.362782 14.443878 BFGS: 601 16:09:29 -835.362821 14.448142 BFGS: 602 16:09:30 -835.362842 14.450481 BFGS: 603 16:09:31 -835.362845 14.448952 BFGS: 604 16:09:33 -835.362849 14.445536 BFGS: 605 16:09:34 -835.362850 14.443836 BFGS: 606 16:09:35 -835.362862 14.438162 BFGS: 607 16:09:37 -835.362888 14.429824 BFGS: 608 16:09:38 -835.362963 14.415613 BFGS: 609 16:09:40 -835.363154 14.392929 BFGS: 610 16:09:41 -835.363657 14.356076 BFGS: 611 16:09:43 -835.364971 14.296575 BFGS: 612 16:09:44 -835.368410 14.200435 BFGS: 613 16:09:45 -835.377422 14.045281 BFGS: 614 16:09:47 -835.399478 13.820108 BFGS: 615 16:09:48 -835.439329 13.574628 BFGS: 616 16:09:50 -835.504750 13.327461 BFGS: 617 16:09:51 -835.602870 13.074999 BFGS: 618 16:09:53 -835.739799 12.817934 BFGS: 619 16:09:54 -835.921494 12.554576 BFGS: 620 16:09:56 -836.153878 12.586478 BFGS: 621 16:09:57 -836.443265 12.647433 BFGS: 622 16:09:59 -836.796647 12.705078 BFGS: 623 16:10:00 -837.222229 12.763075 BFGS: 624 16:10:02 -837.713679 12.807829 BFGS: 625 16:10:03 -838.311182 12.850233 BFGS: 626 16:10:05 -839.018851 12.885325 BFGS: 627 16:10:06 -839.855681 12.910622 BFGS: 628 16:10:08 -840.848896 12.922336 BFGS: 629 16:10:09 -842.038526 12.914659 BFGS: 630 16:10:11 -843.487313 12.877506 BFGS: 631 16:10:12 -845.273342 12.799919 BFGS: 632 16:10:14 -847.004631 12.860346 BFGS: 633 16:10:15 -848.783718 13.014807 BFGS: 634 16:10:17 -850.631555 13.142764 BFGS: 635 16:10:19 -852.499614 13.226179 BFGS: 636 16:10:20 -854.262534 13.293828 BFGS: 637 16:10:22 -856.202384 13.288074 BFGS: 638 16:10:23 -858.104048 13.243574 BFGS: 639 16:10:25 -859.544984 13.171892 BFGS: 640 16:10:26 -860.679380 13.098022 BFGS: 641 16:10:28 -861.668126 13.012084 BFGS: 642 16:10:29 -862.526863 12.925632 BFGS: 643 16:10:31 -863.305965 12.838627 BFGS: 644 16:10:32 -864.019414 12.752862 BFGS: 645 16:10:34 -864.687855 12.668174 BFGS: 646 16:10:35 -865.318515 12.584683 BFGS: 647 16:10:37 -865.905933 12.507474 BFGS: 648 16:10:38 -866.485892 12.426844 BFGS: 649 16:10:40 -867.019546 12.354201 BFGS: 650 16:10:41 -867.570959 12.273927 BFGS: 651 16:10:43 -868.092637 12.194705 BFGS: 652 16:10:44 -868.619954 12.112634 BFGS: 653 16:10:46 -869.124222 12.031750 BFGS: 654 16:10:48 -869.631547 11.948673 BFGS: 655 16:10:49 -870.120982 11.866447 BFGS: 656 16:10:51 -870.612632 11.781968 BFGS: 657 16:10:52 -871.089908 11.698074 BFGS: 658 16:10:53 -871.528846 11.618747 BFGS: 659 16:10:54 -872.000412 11.533443 BFGS: 660 16:10:56 -872.457796 11.449350 BFGS: 661 16:10:57 -872.923686 11.359337 BFGS: 662 16:10:58 -873.376722 11.270709 BFGS: 663 16:11:00 -873.833866 11.178268 BFGS: 664 16:11:01 -874.280083 11.086708 BFGS: 665 16:11:02 -874.729222 10.991689 BFGS: 666 16:11:03 -875.169439 10.922985 BFGS: 667 16:11:05 -875.555399 10.841046 BFGS: 668 16:11:06 -876.002292 10.736074 BFGS: 669 16:11:07 -876.420970 10.643290 BFGS: 670 16:11:09 -876.860405 10.538632 BFGS: 671 16:11:11 -877.279626 10.439789 BFGS: 672 16:11:12 -877.708987 10.333604 BFGS: 673 16:11:14 -878.124358 10.230687 BFGS: 674 16:11:15 -878.544850 10.122377 BFGS: 675 16:11:17 -878.954987 10.015931 BFGS: 676 16:11:19 -879.367297 9.905210 BFGS: 677 16:11:20 -879.771417 9.795470 BFGS: 678 16:11:22 -880.176320 9.696758 BFGS: 679 16:11:23 -880.537726 9.601432 BFGS: 680 16:11:25 -880.939093 9.479419 BFGS: 681 16:11:27 -881.323852 9.367673 BFGS: 682 16:11:28 -881.716442 9.247272 BFGS: 683 16:11:30 -882.098351 9.130345 BFGS: 684 16:11:31 -882.458542 9.027930 BFGS: 685 16:11:33 -882.839381 8.902144 BFGS: 686 16:11:35 -883.210858 8.780610 BFGS: 687 16:11:36 -883.580214 8.655851 BFGS: 688 16:11:38 -883.945516 8.529827 BFGS: 689 16:11:39 -884.306126 8.402807 BFGS: 690 16:11:41 -884.659584 8.279195 BFGS: 691 16:11:42 -885.011936 8.149069 BFGS: 692 16:11:44 -885.359681 8.017877 BFGS: 693 16:11:46 -885.703007 7.885137 BFGS: 694 16:11:47 -886.041804 7.750970 BFGS: 695 16:11:49 -886.375857 7.615486 BFGS: 696 16:11:50 -886.705265 7.478524 BFGS: 697 16:11:52 -887.029796 7.340229 BFGS: 698 16:11:54 -887.349555 7.200420 BFGS: 699 16:11:55 -887.664323 7.059230 BFGS: 700 16:11:57 -887.974684 6.916471 BFGS: 701 16:11:59 -888.254313 6.803101 BFGS: 702 16:12:00 -888.564847 6.617372 BFGS: 703 16:12:02 -888.823882 6.524075 BFGS: 704 16:12:04 -889.124923 6.367543 BFGS: 705 16:12:05 -889.408017 6.243792 BFGS: 706 16:12:07 -889.694660 6.087203 BFGS: 707 16:12:08 -889.969539 5.934251 BFGS: 708 16:12:10 -890.242241 5.775975 BFGS: 709 16:12:11 -890.505838 5.619813 BFGS: 710 16:12:13 -890.772232 5.454527 BFGS: 711 16:12:15 -891.010423 5.316306 BFGS: 712 16:12:16 -891.263683 5.145387 BFGS: 713 16:12:18 -891.502683 4.983080 BFGS: 714 16:12:19 -891.743797 4.805958 BFGS: 715 16:12:21 -891.969836 4.639403 BFGS: 716 16:12:22 -892.198834 4.454904 BFGS: 717 16:12:23 -892.414953 4.276349 BFGS: 718 16:12:25 -892.632013 4.097545 BFGS: 719 16:12:26 -892.817140 3.938847 BFGS: 720 16:12:28 -893.025915 3.721908 BFGS: 721 16:12:29 -893.211209 3.529386 BFGS: 722 16:12:31 -893.403312 3.302577 BFGS: 723 16:12:32 -893.576260 3.089436 BFGS: 724 16:12:34 -893.749904 2.847138 BFGS: 725 16:12:36 -893.897175 2.633747 BFGS: 726 16:12:37 -894.035867 2.408666 BFGS: 727 16:12:39 -894.176357 2.135332 BFGS: 728 16:12:40 -894.304454 1.841113 BFGS: 729 16:12:42 -894.418387 1.516045 BFGS: 730 16:12:43 -894.513673 1.157986 BFGS: 731 16:12:45 -894.585514 0.744041 BFGS: 732 16:12:46 -894.622607 0.285313 BFGS: 733 16:12:48 -894.626159 0.150208 BFGS: 734 16:12:50 -894.626784 0.126909 BFGS: 735 16:12:51 -894.627158 0.095950 BFGS: 736 16:12:53 -894.627388 0.041622 BFGS: 737 16:12:54 -894.627423 0.024494 BFGS: 738 16:12:55 -894.627436 0.020592 BFGS: 739 16:12:56 -894.627443 0.007330 BFGS: 740 16:12:58 -894.627443 0.001048 BFGS: 741 16:12:59 -894.627443 0.000104 BFGS: 742 16:13:01 -894.627443 0.000013 BFGS: 743 16:13:02 -894.627443 0.000002 BFGS: 744 16:13:04 -894.627443 0.000000 BFGS: 745 16:13:05 -894.627443 0.000000 Minimization converged after 745 steps. Maximum force component: 2.0296076413574785e-09 eV/Angstrom Maximum stress component: 8.706884584384882e-11 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', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[1.17145166e-30 9.80008916e-31 0.00000000e+00] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [7.89361291e-01 2.10638709e-01 4.72563838e-01] [7.89361291e-01 5.78722583e-01 4.72563838e-01] [4.21277417e-01 2.10638709e-01 4.72563838e-01] [2.10638709e-01 7.89361291e-01 5.27436162e-01] [5.78722583e-01 7.89361291e-01 5.27436162e-01] [2.10638709e-01 4.21277417e-01 5.27436162e-01] [4.56027958e-01 5.43972042e-01 8.05897171e-01] [4.56027958e-01 9.12055916e-01 8.05897171e-01] [8.79440837e-02 5.43972042e-01 8.05897171e-01] [8.77305375e-01 1.22694625e-01 8.60769495e-01] [2.45389250e-01 1.22694625e-01 8.60769495e-01] [8.77305375e-01 7.54610750e-01 8.60769495e-01] [1.22694625e-01 8.77305375e-01 1.39230505e-01] [1.22694625e-01 2.45389250e-01 1.39230505e-01] [7.54610750e-01 8.77305375e-01 1.39230505e-01] [5.43972042e-01 4.56027958e-01 1.94102829e-01] [9.12055916e-01 4.56027958e-01 1.94102829e-01] [5.43972042e-01 8.79440837e-02 1.94102829e-01] [8.76097547e-01 1.23902453e-01 6.03827290e-01] [8.76097547e-01 7.52195095e-01 6.03827290e-01] [2.47804905e-01 1.23902453e-01 6.03827290e-01] [1.23902453e-01 8.76097547e-01 3.96172710e-01] [7.52195095e-01 8.76097547e-01 3.96172710e-01] [1.23902453e-01 2.47804905e-01 3.96172710e-01] [5.42764214e-01 4.57235786e-01 9.37160623e-01] [5.42764214e-01 8.55284278e-02 9.37160623e-01] [9.14471572e-01 4.57235786e-01 9.37160623e-01] [7.90569119e-01 2.09430881e-01 7.29506044e-01] [4.18861761e-01 2.09430881e-01 7.29506044e-01] [7.90569119e-01 5.81138239e-01 7.29506044e-01] [2.09430881e-01 7.90569119e-01 2.70493956e-01] [2.09430881e-01 4.18861761e-01 2.70493956e-01] [5.81138239e-01 7.90569119e-01 2.70493956e-01] [4.57235786e-01 5.42764214e-01 6.28393771e-02] [8.55284278e-02 5.42764214e-01 6.28393771e-02] [4.57235786e-01 9.14471572e-01 6.28393771e-02] [0.00000000e+00 0.00000000e+00 2.64205979e-01] [1.00000000e+00 1.00000000e+00 7.35794021e-01] [6.66666667e-01 3.33333333e-01 5.97539313e-01] [6.66666667e-01 3.33333333e-01 6.91273541e-02] [3.33333333e-01 6.66666667e-01 9.30872646e-01] [3.33333333e-01 6.66666667e-01 4.02460687e-01]] cellpar = Cell([[4.312702258064425, 2.2996163976226845e-17, -4.781650558098404e-17], [-2.1563511290322124, 3.734909714442369, -9.146883570537908e-18], [8.108501942036529e-16, 3.2153388526271527e-15, 11.071317912000804]]) forces = [[-1.13404074e-30 1.96421617e-30 4.26982349e-29] [ 1.70106110e-30 6.54738724e-31 -5.43432081e-29] [-1.13404074e-30 1.96421617e-30 4.26982349e-29] [-5.68464115e-10 3.28202910e-10 -3.97910016e-10] [ 1.62035185e-25 -6.56405820e-10 -3.97910016e-10] [ 5.68464115e-10 3.28202910e-10 -3.97910016e-10] [ 5.68464115e-10 -3.28202910e-10 3.97910016e-10] [-5.68464115e-10 -3.28202910e-10 3.97910016e-10] [-6.93882039e-27 6.56405820e-10 3.97910016e-10] [-5.68464115e-10 3.28202910e-10 -3.97910016e-10] [ 1.62035185e-25 -6.56405820e-10 -3.97910016e-10] [ 5.68464115e-10 3.28202910e-10 -3.97910016e-10] [ 5.68464115e-10 -3.28202910e-10 3.97910016e-10] [-5.68464115e-10 -3.28202910e-10 3.97910016e-10] [-2.13733974e-25 6.56405820e-10 3.97910016e-10] [-5.68464115e-10 3.28202910e-10 -3.97910016e-10] [ 5.86376087e-26 -6.56405820e-10 -3.97910016e-10] [ 5.68464115e-10 3.28202910e-10 -3.97910016e-10] [ 5.68464115e-10 -3.28202910e-10 3.97910016e-10] [-5.68464115e-10 -3.28202910e-10 3.97910016e-10] [-6.93882039e-27 6.56405820e-10 3.97910016e-10] [ 1.33082753e-09 -7.68353631e-10 1.71690149e-09] [-1.40030672e-25 1.53670726e-09 1.71690149e-09] [-1.33082753e-09 -7.68353631e-10 1.71690149e-09] [-1.33082753e-09 7.68353631e-10 -1.71690149e-09] [ 1.33082753e-09 7.68353631e-10 -1.71690149e-09] [ 3.62992153e-25 -1.53670726e-09 -1.71690149e-09] [ 1.33082753e-09 -7.68353631e-10 1.71690149e-09] [ 1.70162058e-25 1.53670726e-09 1.71690149e-09] [-1.33082753e-09 -7.68353631e-10 1.71690149e-09] [-1.33082753e-09 7.68353631e-10 -1.71690149e-09] [ 1.33082753e-09 7.68353631e-10 -1.71690149e-09] [ 2.85499317e-26 -1.53670726e-09 -1.71690149e-09] [ 1.33082753e-09 -7.68353631e-10 1.71690149e-09] [ 8.29308088e-26 1.53670726e-09 1.71690149e-09] [-1.33082753e-09 -7.68353631e-10 1.71690149e-09] [-1.33082753e-09 7.68353631e-10 -1.71690149e-09] [ 1.33082753e-09 7.68353631e-10 -1.71690149e-09] [-7.48476449e-26 -1.53670726e-09 -1.71690149e-09] [-1.48691418e-25 -5.89350836e-25 -2.02960764e-09] [ 1.48754925e-25 5.89377025e-25 2.02960764e-09] [-1.48754925e-25 -5.89377025e-25 -2.02960764e-09] [ 1.48697467e-25 5.89434642e-25 2.02960764e-09] [-1.48694442e-25 -5.89397977e-25 -2.02960764e-09] [ 1.48664201e-25 5.89439880e-25 2.02960764e-09]] stress = [-5.73011984e-11 -5.73011984e-11 8.70688458e-11 -6.30161076e-25 -2.19163870e-25 -1.49224055e-26] energy per atom = -19.88060985270846 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0