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 12:40:06 -509.953782 53.8439 BFGS: 1 12:40:06 -523.643838 23.5269 BFGS: 2 12:40:06 -533.360811 21.0342 BFGS: 3 12:40:06 -537.195941 17.0502 BFGS: 4 12:40:06 -539.753781 14.3714 BFGS: 5 12:40:06 -541.796563 12.4578 BFGS: 6 12:40:06 -543.584901 10.9679 BFGS: 7 12:40:06 -545.212560 9.7625 BFGS: 8 12:40:06 -546.719582 8.7799 BFGS: 9 12:40:06 -548.144947 8.5144 BFGS: 10 12:40:07 -549.504140 8.3813 BFGS: 11 12:40:07 -550.812052 8.2502 BFGS: 12 12:40:07 -552.074708 8.1279 BFGS: 13 12:40:07 -553.298577 8.0071 BFGS: 14 12:40:07 -554.486574 7.8903 BFGS: 15 12:40:07 -555.641838 7.7738 BFGS: 16 12:40:07 -556.765903 7.6716 BFGS: 17 12:40:07 -557.860452 7.6824 BFGS: 18 12:40:07 -558.926754 7.6861 BFGS: 19 12:40:07 -559.966564 7.6827 BFGS: 20 12:40:07 -560.979532 7.6728 BFGS: 21 12:40:07 -561.966633 7.6657 BFGS: 22 12:40:07 -562.929664 7.6462 BFGS: 23 12:40:07 -563.866666 7.6214 BFGS: 24 12:40:07 -564.778218 7.5938 BFGS: 25 12:40:07 -565.665719 7.5600 BFGS: 26 12:40:07 -566.528569 7.5207 BFGS: 27 12:40:08 -567.368691 7.4752 BFGS: 28 12:40:08 -568.187020 7.4227 BFGS: 29 12:40:08 -568.983788 7.3893 BFGS: 30 12:40:08 -569.758206 7.3278 BFGS: 31 12:40:08 -570.512910 7.2765 BFGS: 32 12:40:08 -571.248621 7.2097 BFGS: 33 12:40:08 -571.964256 7.1502 BFGS: 34 12:40:08 -572.658238 7.0802 BFGS: 35 12:40:08 -573.332820 7.0171 BFGS: 36 12:40:08 -573.986797 6.9437 BFGS: 37 12:40:08 -574.622327 6.8777 BFGS: 38 12:40:08 -575.238474 6.8028 BFGS: 39 12:40:08 -575.837494 6.7361 BFGS: 40 12:40:08 -576.417957 6.6575 BFGS: 41 12:40:09 -576.981994 6.5887 BFGS: 42 12:40:09 -577.528693 6.5092 BFGS: 43 12:40:09 -578.059888 6.4393 BFGS: 44 12:40:09 -578.574912 6.3597 BFGS: 45 12:40:09 -579.075341 6.2889 BFGS: 46 12:40:09 -579.560764 6.2099 BFGS: 47 12:40:09 -580.032736 6.1449 BFGS: 48 12:40:09 -580.491193 6.0777 BFGS: 49 12:40:09 -580.936963 6.0054 BFGS: 50 12:40:09 -581.370038 5.9289 BFGS: 51 12:40:10 -581.791360 5.8584 BFGS: 52 12:40:10 -582.201253 5.7863 BFGS: 53 12:40:10 -582.600494 5.7172 BFGS: 54 12:40:10 -582.988958 5.6490 BFGS: 55 12:40:10 -583.367433 5.5804 BFGS: 56 12:40:10 -583.736425 5.5120 BFGS: 57 12:40:10 -584.096235 5.4456 BFGS: 58 12:40:10 -584.447201 5.3737 BFGS: 59 12:40:10 -584.789821 5.3100 BFGS: 60 12:40:10 -585.124529 5.2419 BFGS: 61 12:40:10 -585.451693 5.1786 BFGS: 62 12:40:10 -585.771669 5.1113 BFGS: 63 12:40:10 -586.084572 5.0499 BFGS: 64 12:40:10 -586.391124 4.9850 BFGS: 65 12:40:11 -586.691161 4.9250 BFGS: 66 12:40:11 -586.985657 4.8630 BFGS: 67 12:40:11 -587.274166 4.8042 BFGS: 68 12:40:11 -587.557822 4.7454 BFGS: 69 12:40:11 -587.836056 4.6876 BFGS: 70 12:40:11 -588.110594 4.6512 BFGS: 71 12:40:11 -588.380760 4.5923 BFGS: 72 12:40:11 -588.647160 4.5409 BFGS: 73 12:40:11 -588.909764 4.4992 BFGS: 74 12:40:11 -589.169758 4.4519 BFGS: 75 12:40:11 -589.425862 4.3985 BFGS: 76 12:40:11 -589.678951 4.3515 BFGS: 77 12:40:11 -589.928783 4.3012 BFGS: 78 12:40:11 -590.175873 4.2559 BFGS: 79 12:40:12 -590.420182 4.2079 BFGS: 80 12:40:12 -590.662055 4.1648 BFGS: 81 12:40:12 -590.901552 4.1189 BFGS: 82 12:40:12 -591.138912 4.0780 BFGS: 83 12:40:12 -591.374250 4.0341 BFGS: 84 12:40:12 -591.607734 3.9954 BFGS: 85 12:40:12 -591.839636 3.9681 BFGS: 86 12:40:12 -592.070721 3.9338 BFGS: 87 12:40:12 -592.300204 3.8930 BFGS: 88 12:40:12 -592.528443 3.8585 BFGS: 89 12:40:12 -592.755477 3.8211 BFGS: 90 12:40:12 -592.981419 3.7879 BFGS: 91 12:40:12 -593.206424 3.7529 BFGS: 92 12:40:12 -593.430532 3.7215 BFGS: 93 12:40:13 -593.653920 3.6888 BFGS: 94 12:40:13 -593.876608 3.6591 BFGS: 95 12:40:13 -594.098764 3.6285 BFGS: 96 12:40:13 -594.320410 3.6007 BFGS: 97 12:40:13 -594.541952 3.5774 BFGS: 98 12:40:13 -594.763729 3.5617 BFGS: 99 12:40:13 -594.985350 3.5374 BFGS: 100 12:40:13 -595.206642 3.5109 BFGS: 101 12:40:13 -595.427787 3.4862 BFGS: 102 12:40:13 -595.648847 3.4618 BFGS: 103 12:40:13 -595.869868 3.4386 BFGS: 104 12:40:13 -596.090937 3.4157 BFGS: 105 12:40:13 -596.312089 3.3940 BFGS: 106 12:40:13 -596.533403 3.3727 BFGS: 107 12:40:14 -596.754907 3.3525 BFGS: 108 12:40:14 -596.976658 3.3325 BFGS: 109 12:40:14 -597.198638 3.3134 BFGS: 110 12:40:14 -597.421053 3.2950 BFGS: 111 12:40:14 -597.643948 3.2778 BFGS: 112 12:40:14 -597.867508 3.2613 BFGS: 113 12:40:14 -598.091750 3.2463 BFGS: 114 12:40:14 -598.316882 3.2319 BFGS: 115 12:40:14 -598.542884 3.2195 BFGS: 116 12:40:14 -598.770017 3.2072 BFGS: 117 12:40:14 -598.998185 3.1979 BFGS: 118 12:40:14 -599.227809 3.1871 BFGS: 119 12:40:14 -599.458995 3.1935 BFGS: 120 12:40:14 -599.692260 3.1752 BFGS: 121 12:40:14 -599.927397 3.1796 BFGS: 122 12:40:15 -600.165279 3.1727 BFGS: 123 12:40:15 -600.404697 3.1772 BFGS: 124 12:40:15 -600.646598 3.1754 BFGS: 125 12:40:15 -600.885024 3.1635 BFGS: 126 12:40:15 -601.132029 3.1730 BFGS: 127 12:40:15 -601.379012 3.1749 BFGS: 128 12:40:15 -601.629923 3.1884 BFGS: 129 12:40:15 -601.881880 3.1917 BFGS: 130 12:40:15 -602.137932 3.2123 BFGS: 131 12:40:15 -602.394932 3.2186 BFGS: 132 12:40:15 -602.658992 3.2707 BFGS: 133 12:40:15 -602.924526 3.3622 BFGS: 134 12:40:15 -603.191185 3.3680 BFGS: 135 12:40:15 -603.460968 3.3925 BFGS: 136 12:40:15 -603.734119 3.4111 BFGS: 137 12:40:16 -604.010609 3.4376 BFGS: 138 12:40:16 -604.290825 3.4678 BFGS: 139 12:40:16 -604.574840 3.4980 BFGS: 140 12:40:16 -604.862709 3.5256 BFGS: 141 12:40:16 -605.154483 3.5592 BFGS: 142 12:40:16 -605.450511 3.5899 BFGS: 143 12:40:16 -605.750941 3.6317 BFGS: 144 12:40:16 -606.055907 3.6637 BFGS: 145 12:40:16 -606.365539 3.7138 BFGS: 146 12:40:16 -606.680099 3.7442 BFGS: 147 12:40:17 -606.999334 3.8182 BFGS: 148 12:40:17 -607.324210 3.8271 BFGS: 149 12:40:17 -607.587416 4.3753 BFGS: 150 12:40:17 -607.918682 4.4529 BFGS: 151 12:40:17 -608.266019 4.5014 BFGS: 152 12:40:18 -608.618271 4.5520 BFGS: 153 12:40:18 -608.977199 4.6071 BFGS: 154 12:40:18 -609.342053 4.6650 BFGS: 155 12:40:18 -609.713261 4.7252 BFGS: 156 12:40:18 -610.091006 4.7878 BFGS: 157 12:40:18 -610.475906 4.8673 BFGS: 158 12:40:19 -610.869014 4.9418 BFGS: 159 12:40:19 -611.270006 5.0111 BFGS: 160 12:40:19 -611.678158 5.0839 BFGS: 161 12:40:19 -612.094157 5.1594 BFGS: 162 12:40:19 -612.518292 5.2373 BFGS: 163 12:40:19 -612.950861 5.3179 BFGS: 164 12:40:19 -613.392195 5.4012 BFGS: 165 12:40:20 -613.842635 5.4871 BFGS: 166 12:40:20 -614.302543 5.5758 BFGS: 167 12:40:20 -614.772304 5.6673 BFGS: 168 12:40:20 -615.252323 5.7616 BFGS: 169 12:40:20 -615.743031 5.8587 BFGS: 170 12:40:21 -616.244885 5.9587 BFGS: 171 12:40:21 -616.758502 6.0660 BFGS: 172 12:40:21 -617.284578 6.1725 BFGS: 173 12:40:21 -617.823239 6.2816 BFGS: 174 12:40:22 -618.375208 6.3939 BFGS: 175 12:40:22 -618.941104 6.5093 BFGS: 176 12:40:22 -619.521600 6.6278 BFGS: 177 12:40:22 -620.117542 6.7573 BFGS: 178 12:40:23 -620.730086 6.8849 BFGS: 179 12:40:23 -621.359448 7.0133 BFGS: 180 12:40:23 -622.006869 7.1452 BFGS: 181 12:40:23 -622.673381 7.2805 BFGS: 182 12:40:24 -623.359668 7.4197 BFGS: 183 12:40:24 -624.066999 7.5781 BFGS: 184 12:40:24 -624.796014 7.7253 BFGS: 185 12:40:24 -625.548375 7.8755 BFGS: 186 12:40:25 -626.325443 8.0297 BFGS: 187 12:40:25 -627.128724 8.1878 BFGS: 188 12:40:25 -627.959796 8.3501 BFGS: 189 12:40:25 -628.820563 8.5322 BFGS: 190 12:40:26 -629.712682 8.7021 BFGS: 191 12:40:26 -630.638229 8.8766 BFGS: 192 12:40:26 -631.599304 9.0770 BFGS: 193 12:40:26 -632.598865 9.3277 BFGS: 194 12:40:27 -633.639216 9.5879 BFGS: 195 12:40:27 -634.722098 9.8567 BFGS: 196 12:40:27 -635.850465 10.1335 BFGS: 197 12:40:27 -637.027494 10.4183 BFGS: 198 12:40:27 -638.256159 10.7108 BFGS: 199 12:40:27 -639.539504 11.0102 BFGS: 200 12:40:27 -640.880738 11.3162 BFGS: 201 12:40:27 -642.283193 11.6278 BFGS: 202 12:40:28 -643.750453 11.9570 BFGS: 203 12:40:28 -645.287033 12.2783 BFGS: 204 12:40:28 -646.895844 12.6121 BFGS: 205 12:40:28 -648.581546 12.9442 BFGS: 206 12:40:28 -650.345408 13.2641 BFGS: 207 12:40:28 -652.190366 13.5817 BFGS: 208 12:40:28 -654.118830 13.8902 BFGS: 209 12:40:28 -656.130755 14.1968 BFGS: 210 12:40:28 -658.226671 14.4923 BFGS: 211 12:40:28 -660.406503 14.7756 BFGS: 212 12:40:28 -662.669029 15.0442 BFGS: 213 12:40:29 -665.011937 15.2962 BFGS: 214 12:40:29 -667.431733 15.5294 BFGS: 215 12:40:29 -669.923737 15.7422 BFGS: 216 12:40:29 -672.482113 15.9331 BFGS: 217 12:40:29 -675.099990 16.1013 BFGS: 218 12:40:29 -677.769645 16.2463 BFGS: 219 12:40:29 -680.482769 16.3681 BFGS: 220 12:40:29 -683.230885 16.4675 BFGS: 221 12:40:30 -686.005819 16.5458 BFGS: 222 12:40:30 -688.799937 16.6041 BFGS: 223 12:40:30 -691.609512 16.6484 BFGS: 224 12:40:30 -694.426452 16.6690 BFGS: 225 12:40:30 -697.243572 16.6806 BFGS: 226 12:40:30 -700.058321 16.6804 BFGS: 227 12:40:30 -702.869799 16.7509 BFGS: 228 12:40:31 -705.678275 16.8626 BFGS: 229 12:40:31 -708.484641 16.9585 BFGS: 230 12:40:31 -711.289699 17.0373 BFGS: 231 12:40:31 -714.093545 17.0973 BFGS: 232 12:40:32 -716.895166 17.1357 BFGS: 233 12:40:32 -719.694727 17.1616 BFGS: 234 12:40:32 -722.487882 17.1667 BFGS: 235 12:40:32 -725.272289 17.1517 BFGS: 236 12:40:32 -728.041303 17.1039 BFGS: 237 12:40:33 -730.790479 17.0256 BFGS: 238 12:40:33 -733.513867 16.9143 BFGS: 239 12:40:33 -736.204600 16.7679 BFGS: 240 12:40:33 -738.854850 16.5844 BFGS: 241 12:40:33 -741.455851 16.3624 BFGS: 242 12:40:34 -743.998101 16.1077 BFGS: 243 12:40:34 -746.474069 15.8065 BFGS: 244 12:40:34 -748.868400 15.4672 BFGS: 245 12:40:35 -751.171997 15.0869 BFGS: 246 12:40:35 -753.372277 14.6628 BFGS: 247 12:40:36 -755.458690 14.1984 BFGS: 248 12:40:36 -757.420438 13.6967 BFGS: 249 12:40:36 -759.247055 13.1549 BFGS: 250 12:40:37 -760.930131 12.5734 BFGS: 251 12:40:37 -762.461385 11.9678 BFGS: 252 12:40:37 -763.836943 11.3130 BFGS: 253 12:40:37 -765.048182 10.6538 BFGS: 254 12:40:37 -766.096420 9.9493 BFGS: 255 12:40:38 -766.978993 9.6911 BFGS: 256 12:40:38 -767.698436 9.6383 BFGS: 257 12:40:38 -768.262399 9.5613 BFGS: 258 12:40:38 -768.685392 9.4604 BFGS: 259 12:40:39 -768.989635 9.3434 BFGS: 260 12:40:39 -769.207386 9.1927 BFGS: 261 12:40:39 -769.381186 9.0323 BFGS: 262 12:40:40 -769.548857 8.8389 BFGS: 263 12:40:40 -769.735638 8.6611 BFGS: 264 12:40:40 -769.951490 8.4483 BFGS: 265 12:40:40 -770.198977 8.2513 BFGS: 266 12:40:41 -770.472608 8.0320 BFGS: 267 12:40:41 -770.771030 7.8827 BFGS: 268 12:40:41 -771.088565 7.9655 BFGS: 269 12:40:42 -771.421356 7.9208 BFGS: 270 12:40:42 -771.766445 7.8923 BFGS: 271 12:40:42 -772.121841 7.7723 BFGS: 272 12:40:42 -772.482681 7.6596 BFGS: 273 12:40:43 -772.847255 7.4732 BFGS: 274 12:40:43 -773.211459 7.2886 BFGS: 275 12:40:43 -773.571426 7.0450 BFGS: 276 12:40:44 -773.924247 6.7996 BFGS: 277 12:40:44 -774.269500 6.4958 BFGS: 278 12:40:44 -774.601613 6.1918 BFGS: 279 12:40:44 -774.921560 5.8308 BFGS: 280 12:40:45 -775.222889 5.4733 BFGS: 281 12:40:45 -775.508198 5.0562 BFGS: 282 12:40:45 -775.769811 4.6479 BFGS: 283 12:40:45 -776.012101 4.1870 BFGS: 284 12:40:46 -776.226371 3.7360 BFGS: 285 12:40:46 -776.417258 3.2118 BFGS: 286 12:40:46 -776.576308 2.7177 BFGS: 287 12:40:46 -776.706572 2.3700 BFGS: 288 12:40:46 -776.800943 2.0176 BFGS: 289 12:40:47 -776.859508 1.6446 BFGS: 290 12:40:47 -776.875894 1.3394 BFGS: 291 12:40:47 -776.876808 1.3377 BFGS: 292 12:40:47 -776.877537 1.3621 BFGS: 293 12:40:48 -776.879008 1.4479 BFGS: 294 12:40:48 -776.879174 1.4611 BFGS: 295 12:40:48 -776.879276 1.4656 BFGS: 296 12:40:48 -776.879349 1.4667 BFGS: 297 12:40:49 -776.879369 1.4662 BFGS: 298 12:40:49 -776.879421 1.4643 BFGS: 299 12:40:49 -776.879476 1.4632 BFGS: 300 12:40:49 -776.879704 1.4607 BFGS: 301 12:40:50 -776.880220 1.4579 BFGS: 302 12:40:50 -776.881660 1.4555 BFGS: 303 12:40:50 -776.885379 1.4574 BFGS: 304 12:40:50 -776.895442 1.4760 BFGS: 305 12:40:50 -776.923463 1.5464 BFGS: 306 12:40:51 -776.964920 1.6602 BFGS: 307 12:40:51 -777.013715 1.8386 BFGS: 308 12:40:51 -777.067167 2.1378 BFGS: 309 12:40:51 -777.122376 2.4291 BFGS: 310 12:40:51 -777.177429 2.7205 BFGS: 311 12:40:52 -777.232554 3.0120 BFGS: 312 12:40:52 -777.287574 3.3031 BFGS: 313 12:40:52 -777.342350 3.5938 BFGS: 314 12:40:52 -777.396941 3.8850 BFGS: 315 12:40:53 -777.450851 4.1686 BFGS: 316 12:40:53 -777.506005 4.4595 BFGS: 317 12:40:53 -777.559213 4.7357 BFGS: 318 12:40:53 -777.612528 5.0206 BFGS: 319 12:40:53 -777.664923 5.3062 BFGS: 320 12:40:54 -777.716270 5.5911 BFGS: 321 12:40:54 -777.766927 5.8733 BFGS: 322 12:40:54 -777.814631 6.1426 BFGS: 323 12:40:54 -777.862950 6.4215 BFGS: 324 12:40:55 -777.909833 6.6998 BFGS: 325 12:40:55 -777.955312 6.9768 BFGS: 326 12:40:55 -777.999295 7.2522 BFGS: 327 12:40:55 -778.041747 7.5257 BFGS: 328 12:40:55 -778.083322 7.7972 BFGS: 329 12:40:56 -778.121762 8.0539 BFGS: 330 12:40:56 -778.159780 8.3089 BFGS: 331 12:40:56 -778.197477 8.5723 BFGS: 332 12:40:56 -778.232467 8.8223 BFGS: 333 12:40:56 -778.267086 9.0806 BFGS: 334 12:40:57 -778.300200 9.3377 BFGS: 335 12:40:57 -778.331920 9.5928 BFGS: 336 12:40:57 -778.362263 9.8454 BFGS: 337 12:40:58 -778.391292 10.0953 BFGS: 338 12:40:58 -778.419076 10.3426 BFGS: 339 12:40:58 -778.445684 10.5872 BFGS: 340 12:40:58 -778.471186 10.8291 BFGS: 341 12:40:59 -778.495650 11.0683 BFGS: 342 12:40:59 -778.519138 11.3048 BFGS: 343 12:40:59 -778.541709 11.5387 BFGS: 344 12:40:59 -778.563566 11.7739 BFGS: 345 12:40:59 -778.584723 12.0039 BFGS: 346 12:40:59 -778.605026 12.2304 BFGS: 347 12:40:59 -778.624598 12.4540 BFGS: 348 12:40:59 -778.643452 12.6750 BFGS: 349 12:40:59 -778.662102 12.8998 BFGS: 350 12:40:59 -778.679279 13.1043 BFGS: 351 12:41:00 -778.696272 13.3145 BFGS: 352 12:41:00 -778.712640 13.5241 BFGS: 353 12:41:00 -778.728544 13.7341 BFGS: 354 12:41:00 -778.743545 13.9325 BFGS: 355 12:41:00 -778.758282 14.1335 BFGS: 356 12:41:00 -778.772369 14.3334 BFGS: 357 12:41:00 -778.785899 14.5315 BFGS: 358 12:41:00 -778.798819 14.7272 BFGS: 359 12:41:00 -778.811274 14.9252 BFGS: 360 12:41:00 -778.823175 15.1148 BFGS: 361 12:41:00 -778.835172 15.3023 BFGS: 362 12:41:00 -778.845811 15.4740 BFGS: 363 12:41:00 -778.856333 15.6581 BFGS: 364 12:41:00 -778.866443 15.8363 BFGS: 365 12:41:01 -778.875952 16.0132 BFGS: 366 12:41:01 -778.884978 16.1881 BFGS: 367 12:41:01 -778.893443 16.3607 BFGS: 368 12:41:01 -778.901362 16.5308 BFGS: 369 12:41:01 -778.908913 16.6945 BFGS: 370 12:41:01 -778.915863 16.8652 BFGS: 371 12:41:01 -778.922223 17.0298 BFGS: 372 12:41:01 -778.928057 17.1902 BFGS: 373 12:41:01 -778.933344 17.3473 BFGS: 374 12:41:01 -778.938100 17.5014 BFGS: 375 12:41:01 -778.942324 17.6525 BFGS: 376 12:41:01 -778.946863 17.8007 BFGS: 377 12:41:01 -778.950872 17.9516 BFGS: 378 12:41:01 -778.954486 18.0945 BFGS: 379 12:41:01 -778.957471 18.2349 BFGS: 380 12:41:02 -778.960026 18.3704 BFGS: 381 12:41:02 -778.962247 18.5061 BFGS: 382 12:41:02 -778.963906 18.6375 BFGS: 383 12:41:02 -778.965159 18.7640 BFGS: 384 12:41:02 -778.965916 18.8711 BFGS: 385 12:41:02 -778.966219 18.9288 BFGS: 386 12:41:02 -778.966340 18.9728 BFGS: 387 12:41:02 -778.966375 18.9825 BFGS: 388 12:41:02 -778.966465 19.0049 BFGS: 389 12:41:02 -778.966561 19.0171 BFGS: 390 12:41:02 -778.966947 19.0439 BFGS: 391 12:41:02 -778.967875 19.0774 BFGS: 392 12:41:02 -778.969045 19.1540 BFGS: 393 12:41:02 -778.971320 19.2260 BFGS: 394 12:41:02 -778.975951 19.2979 BFGS: 395 12:41:02 -778.982037 19.3719 BFGS: 396 12:41:03 -778.988669 19.4574 BFGS: 397 12:41:03 -778.995897 19.5498 BFGS: 398 12:41:03 -779.003786 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11.5408 BFGS: 654 12:41:20 -821.182037 10.7707 BFGS: 655 12:41:20 -822.632739 9.8866 BFGS: 656 12:41:20 -824.506127 9.4917 BFGS: 657 12:41:20 -825.696342 9.4529 BFGS: 658 12:41:20 -826.638775 9.4258 BFGS: 659 12:41:20 -827.458744 9.4035 BFGS: 660 12:41:20 -828.207227 9.3855 BFGS: 661 12:41:20 -828.909691 9.3692 BFGS: 662 12:41:20 -829.580295 9.3553 BFGS: 663 12:41:20 -830.227884 9.3419 BFGS: 664 12:41:20 -830.858062 9.3299 BFGS: 665 12:41:20 -831.474859 9.3179 BFGS: 666 12:41:20 -832.080929 9.3068 BFGS: 667 12:41:21 -832.678591 9.2998 BFGS: 668 12:41:21 -833.269335 9.2887 BFGS: 669 12:41:21 -833.854146 9.2772 BFGS: 670 12:41:21 -834.434037 9.2657 BFGS: 671 12:41:21 -835.009703 9.2535 BFGS: 672 12:41:21 -835.581617 9.2413 BFGS: 673 12:41:21 -836.150322 9.2283 BFGS: 674 12:41:21 -836.716067 9.2151 BFGS: 675 12:41:21 -837.279337 9.2113 BFGS: 676 12:41:21 -837.838845 9.1947 BFGS: 677 12:41:21 -838.398324 9.1794 BFGS: 678 12:41:21 -838.956297 9.1769 BFGS: 679 12:41:21 -839.512535 9.1595 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12:41:23 -854.055156 8.3653 BFGS: 707 12:41:23 -854.577349 8.3209 BFGS: 708 12:41:23 -855.096047 8.2746 BFGS: 709 12:41:23 -855.614895 8.2282 BFGS: 710 12:41:23 -856.130917 8.1835 BFGS: 711 12:41:24 -856.646103 8.1438 BFGS: 712 12:41:24 -857.159044 8.0922 BFGS: 713 12:41:24 -857.671581 8.0415 BFGS: 714 12:41:24 -858.181987 8.0069 BFGS: 715 12:41:24 -858.688675 7.9481 BFGS: 716 12:41:24 -859.196692 7.9017 BFGS: 717 12:41:24 -859.702354 7.8557 BFGS: 718 12:41:24 -860.207068 7.8049 BFGS: 719 12:41:24 -860.711408 7.7462 BFGS: 720 12:41:24 -861.214450 7.6883 BFGS: 721 12:41:24 -861.715754 7.6289 BFGS: 722 12:41:24 -862.215316 7.5689 BFGS: 723 12:41:24 -862.712971 7.5076 BFGS: 724 12:41:24 -863.208831 7.4455 BFGS: 725 12:41:25 -863.702735 7.3822 BFGS: 726 12:41:25 -864.194794 7.3181 BFGS: 727 12:41:25 -864.684866 7.2529 BFGS: 728 12:41:25 -865.173047 7.1868 BFGS: 729 12:41:25 -865.659209 7.1198 BFGS: 730 12:41:25 -866.143438 7.0519 BFGS: 731 12:41:25 -866.625624 6.9866 BFGS: 732 12:41:25 -867.105027 6.9147 BFGS: 733 12:41:25 -867.583771 6.8450 BFGS: 734 12:41:25 -868.059741 6.7726 BFGS: 735 12:41:25 -868.534461 6.7013 BFGS: 736 12:41:25 -869.006417 6.6272 BFGS: 737 12:41:25 -869.480007 6.5620 BFGS: 738 12:41:25 -869.945334 6.4815 BFGS: 739 12:41:26 -870.413171 6.4103 BFGS: 740 12:41:26 -870.875222 6.3292 BFGS: 741 12:41:26 -871.338680 6.2565 BFGS: 742 12:41:26 -871.796915 6.1787 BFGS: 743 12:41:26 -872.255491 6.1028 BFGS: 744 12:41:26 -872.709753 6.0204 BFGS: 745 12:41:26 -873.164027 5.9433 BFGS: 746 12:41:26 -873.614372 5.8603 BFGS: 747 12:41:26 -874.064193 5.7816 BFGS: 748 12:41:26 -874.510404 5.6979 BFGS: 749 12:41:26 -874.955804 5.6178 BFGS: 750 12:41:26 -875.397837 5.5333 BFGS: 751 12:41:26 -875.838892 5.4519 BFGS: 752 12:41:26 -876.276754 5.3666 BFGS: 753 12:41:27 -876.713829 5.2937 BFGS: 754 12:41:27 -877.146067 5.2058 BFGS: 755 12:41:27 -877.579360 5.1227 BFGS: 756 12:41:27 -878.009017 5.0353 BFGS: 757 12:41:27 -878.437956 4.9558 BFGS: 758 12:41:27 -878.862507 4.8661 BFGS: 759 12:41:27 -879.288071 4.7821 BFGS: 760 12:41:27 -879.710163 4.6925 BFGS: 761 12:41:27 -880.132022 4.6083 BFGS: 762 12:41:27 -880.550655 4.5180 BFGS: 763 12:41:27 -880.969166 4.4337 BFGS: 764 12:41:27 -881.384468 4.3383 BFGS: 765 12:41:27 -881.800787 4.2544 BFGS: 766 12:41:27 -882.213978 4.1638 BFGS: 767 12:41:27 -882.627085 4.0789 BFGS: 768 12:41:28 -883.037304 3.9866 BFGS: 769 12:41:28 -883.447969 3.9288 BFGS: 770 12:41:28 -883.856227 3.9701 BFGS: 771 12:41:28 -884.264452 3.9999 BFGS: 772 12:41:28 -884.670185 4.0355 BFGS: 773 12:41:28 -885.077774 4.0580 BFGS: 774 12:41:28 -885.482665 4.0858 BFGS: 775 12:41:28 -885.891019 4.1007 BFGS: 776 12:41:28 -886.295731 4.1198 BFGS: 777 12:41:28 -886.702826 4.1215 BFGS: 778 12:41:28 -887.107390 4.1273 BFGS: 779 12:41:28 -887.514268 4.1155 BFGS: 780 12:41:28 -887.919153 4.1040 BFGS: 781 12:41:29 -888.326126 4.0814 BFGS: 782 12:41:29 -888.731531 4.0545 BFGS: 783 12:41:29 -889.139059 4.0085 BFGS: 784 12:41:29 -889.543723 3.9656 BFGS: 785 12:41:29 -889.949336 3.9016 BFGS: 786 12:41:29 -890.350799 3.8391 BFGS: 787 12:41:29 -890.750823 3.7551 BFGS: 788 12:41:29 -891.145659 3.6728 BFGS: 789 12:41:29 -891.532772 3.5716 BFGS: 790 12:41:29 -891.909129 3.4665 BFGS: 791 12:41:29 -892.272835 3.3448 BFGS: 792 12:41:29 -892.618196 3.2279 BFGS: 793 12:41:29 -892.942836 3.0920 BFGS: 794 12:41:29 -893.237357 2.9610 BFGS: 795 12:41:30 -893.499640 2.8186 BFGS: 796 12:41:30 -893.721335 2.6906 BFGS: 797 12:41:30 -893.900111 2.5570 BFGS: 798 12:41:30 -894.032397 2.4559 BFGS: 799 12:41:30 -894.117714 2.3582 BFGS: 800 12:41:30 -894.162112 2.3012 BFGS: 801 12:41:30 -894.183508 2.2880 BFGS: 802 12:41:30 -894.223078 2.3003 BFGS: 803 12:41:30 -894.270707 2.2643 BFGS: 804 12:41:30 -894.324812 2.2215 BFGS: 805 12:41:30 -894.384246 2.1158 BFGS: 806 12:41:30 -894.443582 1.9867 BFGS: 807 12:41:30 -894.501426 1.7854 BFGS: 808 12:41:30 -894.552574 1.5415 BFGS: 809 12:41:31 -894.592577 1.1914 BFGS: 810 12:41:31 -894.612368 0.7034 BFGS: 811 12:41:31 -894.615281 0.6143 BFGS: 812 12:41:31 -894.622043 0.3240 BFGS: 813 12:41:31 -894.623690 0.2315 BFGS: 814 12:41:31 -894.627091 0.0686 BFGS: 815 12:41:31 -894.627357 0.0356 BFGS: 816 12:41:31 -894.627420 0.0139 BFGS: 817 12:41:31 -894.627358 0.0342 BFGS: 818 12:41:31 -894.627443 0.0021 BFGS: 819 12:41:31 -894.627443 0.0009 BFGS: 820 12:41:31 -894.627443 0.0005 BFGS: 821 12:41:31 -894.627443 0.0003 BFGS: 822 12:41:32 -894.627443 0.0000 BFGS: 823 12:41:32 -894.627443 0.0000 BFGS: 824 12:41:32 -894.627443 0.0000 BFGS: 825 12:41:32 -894.627443 0.0000 BFGS: 826 12:41:32 -894.627443 0.0000 Minimization converged after 826 steps. Maximum force component: 5.96164068365648e-09 eV/Angstrom Maximum stress component: 2.9871439535764067e-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', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[3.93922089e-31 0.00000000e+00 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([[4.3127022580833465, -1.0402069048388005e-17, 1.0517183292751672e-15], [-2.1563511290416733, 3.734909714458659, 3.0705926700087772e-15], [4.231487158882603e-15, 1.603124729475355e-14, 11.071317911943478]]) forces = [[ 3.02410863e-30 -2.61895490e-30 -1.78439180e-45] [ 1.13404074e-30 -1.96421617e-30 -1.61484701e-45] [ 3.02410863e-30 -2.61895490e-30 -1.78439180e-45] [-5.16293228e-09 2.98082034e-09 -2.93785778e-09] [-2.28143877e-24 -5.96164068e-09 -2.93785778e-09] [ 5.16293228e-09 2.98082034e-09 -2.93785778e-09] [ 5.16293228e-09 -2.98082034e-09 2.93785778e-09] [-5.16293228e-09 -2.98082034e-09 2.93785778e-09] [ 1.48821930e-25 5.96164068e-09 2.93785778e-09] [-5.16293228e-09 2.98082034e-09 -2.93785778e-09] [-1.45425816e-24 -5.96164068e-09 -2.93785778e-09] [ 5.16293228e-09 2.98082034e-09 -2.93785778e-09] [ 5.16293228e-09 -2.98082034e-09 2.93785778e-09] [-5.16293228e-09 -2.98082034e-09 2.93785778e-09] [ 3.96813265e-24 5.96164068e-09 2.93785778e-09] [-5.16293228e-09 2.98082034e-09 -2.93785778e-09] [-2.72736173e-24 -5.96164068e-09 -2.93785778e-09] [ 5.16293228e-09 2.98082034e-09 -2.93785778e-09] [ 5.16293228e-09 -2.98082034e-09 2.93785778e-09] [-5.16293228e-09 -2.98082034e-09 2.93785778e-09] [ 2.31377143e-24 5.96164068e-09 2.93785778e-09] [-1.56145586e-09 9.01506958e-10 1.55312484e-09] [ 4.63861873e-25 -1.80301392e-09 1.55312484e-09] [ 1.56145586e-09 9.01506958e-10 1.55312484e-09] [ 1.56145586e-09 -9.01506958e-10 -1.55312484e-09] [-1.56145586e-09 -9.01506958e-10 -1.55312484e-09] [-6.86823354e-25 1.80301392e-09 -1.55312484e-09] [-1.56145586e-09 9.01506958e-10 1.55312484e-09] [ 6.86823354e-25 -1.80301392e-09 1.55312484e-09] [ 1.56145586e-09 9.01506958e-10 1.55312484e-09] [ 1.56145586e-09 -9.01506958e-10 -1.55312484e-09] [-1.56145586e-09 -9.01506958e-10 -1.55312484e-09] [-4.63861873e-25 1.80301392e-09 -1.55312484e-09] [-1.56145586e-09 9.01506958e-10 1.55312484e-09] [ 6.86823354e-25 -1.80301392e-09 1.55312484e-09] [ 1.56145586e-09 9.01506958e-10 1.55312484e-09] [ 1.56145586e-09 -9.01506958e-10 -1.55312484e-09] [-1.56145586e-09 -9.01506958e-10 -1.55312484e-09] [-6.86823354e-25 1.80301392e-09 -1.55312484e-09] [ 1.43566207e-24 5.43885456e-24 3.75615432e-09] [-1.43566661e-24 -5.43890432e-24 -3.75615432e-09] [ 1.43564242e-24 5.43886242e-24 3.75615432e-09] [-1.43566056e-24 -5.43889385e-24 -3.75615432e-09] [ 1.43566056e-24 5.43886242e-24 3.75615432e-09] [-1.43564998e-24 -5.43889385e-24 -3.75615432e-09]] stress = [ 2.37400736e-10 2.37400736e-10 -2.98714395e-10 1.26184829e-25 -3.33641940e-25 -2.82639565e-25] energy per atom = -19.880609852708936 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0