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 16:15:23 -509.953782 53.8439 BFGS: 1 16:15:24 -523.643838 23.5269 BFGS: 2 16:15:24 -533.360811 21.0342 BFGS: 3 16:15:24 -537.195941 17.0502 BFGS: 4 16:15:24 -539.753781 14.3714 BFGS: 5 16:15:25 -541.796563 12.4578 BFGS: 6 16:15:25 -543.584901 10.9679 BFGS: 7 16:15:26 -545.212560 9.7625 BFGS: 8 16:15:26 -546.719582 8.7799 BFGS: 9 16:15:26 -548.144947 8.5144 BFGS: 10 16:15:27 -549.504140 8.3813 BFGS: 11 16:15:27 -550.812052 8.2502 BFGS: 12 16:15:28 -552.074708 8.1279 BFGS: 13 16:15:28 -553.298577 8.0071 BFGS: 14 16:15:28 -554.486574 7.8903 BFGS: 15 16:15:29 -555.641838 7.7738 BFGS: 16 16:15:29 -556.765903 7.6716 BFGS: 17 16:15:29 -557.860452 7.6824 BFGS: 18 16:15:30 -558.926754 7.6861 BFGS: 19 16:15:30 -559.966564 7.6827 BFGS: 20 16:15:30 -560.979532 7.6728 BFGS: 21 16:15:31 -561.966633 7.6657 BFGS: 22 16:15:31 -562.929664 7.6462 BFGS: 23 16:15:32 -563.866666 7.6214 BFGS: 24 16:15:32 -564.778218 7.5938 BFGS: 25 16:15:33 -565.665719 7.5600 BFGS: 26 16:15:33 -566.528569 7.5207 BFGS: 27 16:15:33 -567.368691 7.4752 BFGS: 28 16:15:34 -568.187020 7.4227 BFGS: 29 16:15:35 -568.983788 7.3893 BFGS: 30 16:15:35 -569.758206 7.3278 BFGS: 31 16:15:36 -570.512910 7.2765 BFGS: 32 16:15:36 -571.248621 7.2097 BFGS: 33 16:15:36 -571.964256 7.1502 BFGS: 34 16:15:37 -572.658238 7.0802 BFGS: 35 16:15:37 -573.332820 7.0171 BFGS: 36 16:15:37 -573.986797 6.9437 BFGS: 37 16:15:38 -574.622327 6.8777 BFGS: 38 16:15:38 -575.238474 6.8028 BFGS: 39 16:15:38 -575.837494 6.7361 BFGS: 40 16:15:39 -576.417957 6.6575 BFGS: 41 16:15:39 -576.981994 6.5887 BFGS: 42 16:15:39 -577.528693 6.5092 BFGS: 43 16:15:39 -578.059888 6.4393 BFGS: 44 16:15:40 -578.574912 6.3597 BFGS: 45 16:15:40 -579.075341 6.2889 BFGS: 46 16:15:40 -579.560764 6.2099 BFGS: 47 16:15:41 -580.032736 6.1449 BFGS: 48 16:15:41 -580.491193 6.0777 BFGS: 49 16:15:42 -580.936963 6.0054 BFGS: 50 16:15:42 -581.370038 5.9289 BFGS: 51 16:15:43 -581.791360 5.8584 BFGS: 52 16:15:43 -582.201253 5.7863 BFGS: 53 16:15:43 -582.600494 5.7172 BFGS: 54 16:15:44 -582.988958 5.6490 BFGS: 55 16:15:44 -583.367433 5.5804 BFGS: 56 16:15:45 -583.736425 5.5120 BFGS: 57 16:15:45 -584.096235 5.4456 BFGS: 58 16:15:45 -584.447201 5.3737 BFGS: 59 16:15:46 -584.789821 5.3100 BFGS: 60 16:15:47 -585.124529 5.2419 BFGS: 61 16:15:47 -585.451693 5.1786 BFGS: 62 16:15:48 -585.771669 5.1113 BFGS: 63 16:15:48 -586.084572 5.0499 BFGS: 64 16:15:49 -586.391124 4.9850 BFGS: 65 16:15:49 -586.691161 4.9250 BFGS: 66 16:15:50 -586.985657 4.8630 BFGS: 67 16:15:50 -587.274166 4.8042 BFGS: 68 16:15:50 -587.557822 4.7454 BFGS: 69 16:15:51 -587.836056 4.6876 BFGS: 70 16:15:52 -588.110594 4.6512 BFGS: 71 16:15:52 -588.380760 4.5923 BFGS: 72 16:15:52 -588.647160 4.5409 BFGS: 73 16:15:53 -588.909764 4.4992 BFGS: 74 16:15:53 -589.169758 4.4519 BFGS: 75 16:15:54 -589.425862 4.3985 BFGS: 76 16:15:54 -589.678951 4.3515 BFGS: 77 16:15:55 -589.928783 4.3012 BFGS: 78 16:15:55 -590.175873 4.2559 BFGS: 79 16:15:56 -590.420182 4.2079 BFGS: 80 16:15:56 -590.662055 4.1648 BFGS: 81 16:15:57 -590.901552 4.1189 BFGS: 82 16:15:57 -591.138912 4.0780 BFGS: 83 16:15:58 -591.374250 4.0341 BFGS: 84 16:15:58 -591.607734 3.9954 BFGS: 85 16:15:58 -591.839636 3.9681 BFGS: 86 16:15:58 -592.070721 3.9338 BFGS: 87 16:15:59 -592.300204 3.8930 BFGS: 88 16:15:59 -592.528443 3.8585 BFGS: 89 16:15:59 -592.755477 3.8211 BFGS: 90 16:16:00 -592.981419 3.7879 BFGS: 91 16:16:00 -593.206424 3.7529 BFGS: 92 16:16:00 -593.430532 3.7215 BFGS: 93 16:16:01 -593.653920 3.6888 BFGS: 94 16:16:02 -593.876608 3.6591 BFGS: 95 16:16:02 -594.098764 3.6285 BFGS: 96 16:16:03 -594.320410 3.6007 BFGS: 97 16:16:03 -594.541952 3.5774 BFGS: 98 16:16:03 -594.763729 3.5617 BFGS: 99 16:16:04 -594.985350 3.5374 BFGS: 100 16:16:04 -595.206642 3.5109 BFGS: 101 16:16:05 -595.427787 3.4862 BFGS: 102 16:16:05 -595.648847 3.4618 BFGS: 103 16:16:06 -595.869868 3.4386 BFGS: 104 16:16:06 -596.090937 3.4157 BFGS: 105 16:16:07 -596.312089 3.3940 BFGS: 106 16:16:07 -596.533403 3.3727 BFGS: 107 16:16:07 -596.754907 3.3525 BFGS: 108 16:16:08 -596.976658 3.3325 BFGS: 109 16:16:08 -597.198638 3.3134 BFGS: 110 16:16:09 -597.421053 3.2950 BFGS: 111 16:16:09 -597.643948 3.2778 BFGS: 112 16:16:10 -597.867508 3.2613 BFGS: 113 16:16:10 -598.091750 3.2463 BFGS: 114 16:16:11 -598.316882 3.2319 BFGS: 115 16:16:11 -598.542884 3.2195 BFGS: 116 16:16:11 -598.770017 3.2072 BFGS: 117 16:16:12 -598.998185 3.1979 BFGS: 118 16:16:12 -599.227809 3.1871 BFGS: 119 16:16:13 -599.458995 3.1935 BFGS: 120 16:16:13 -599.692260 3.1752 BFGS: 121 16:16:13 -599.927397 3.1796 BFGS: 122 16:16:14 -600.165279 3.1727 BFGS: 123 16:16:14 -600.404697 3.1772 BFGS: 124 16:16:15 -600.646598 3.1754 BFGS: 125 16:16:15 -600.885024 3.1635 BFGS: 126 16:16:15 -601.132029 3.1730 BFGS: 127 16:16:16 -601.379012 3.1749 BFGS: 128 16:16:16 -601.629923 3.1884 BFGS: 129 16:16:17 -601.881880 3.1917 BFGS: 130 16:16:17 -602.137932 3.2123 BFGS: 131 16:16:17 -602.394932 3.2186 BFGS: 132 16:16:18 -602.658992 3.2707 BFGS: 133 16:16:19 -602.924526 3.3622 BFGS: 134 16:16:19 -603.191185 3.3680 BFGS: 135 16:16:20 -603.460968 3.3925 BFGS: 136 16:16:20 -603.734118 3.4111 BFGS: 137 16:16:20 -604.010609 3.4376 BFGS: 138 16:16:21 -604.290824 3.4678 BFGS: 139 16:16:21 -604.574840 3.4980 BFGS: 140 16:16:22 -604.862708 3.5256 BFGS: 141 16:16:22 -605.154482 3.5592 BFGS: 142 16:16:23 -605.450511 3.5899 BFGS: 143 16:16:23 -605.750940 3.6317 BFGS: 144 16:16:24 -606.055907 3.6637 BFGS: 145 16:16:25 -606.365538 3.7138 BFGS: 146 16:16:25 -606.680098 3.7442 BFGS: 147 16:16:26 -606.999333 3.8182 BFGS: 148 16:16:26 -607.324209 3.8271 BFGS: 149 16:16:26 -607.587333 4.3755 BFGS: 150 16:16:27 -607.918586 4.4530 BFGS: 151 16:16:27 -608.265922 4.5015 BFGS: 152 16:16:27 -608.618171 4.5522 BFGS: 153 16:16:28 -608.977097 4.6073 BFGS: 154 16:16:28 -609.341949 4.6652 BFGS: 155 16:16:29 -609.713155 4.7254 BFGS: 156 16:16:29 -610.090898 4.7879 BFGS: 157 16:16:30 -610.475796 4.8674 BFGS: 158 16:16:30 -610.868902 4.9420 BFGS: 159 16:16:31 -611.269893 5.0112 BFGS: 160 16:16:31 -611.678043 5.0840 BFGS: 161 16:16:31 -612.094040 5.1595 BFGS: 162 16:16:32 -612.518174 5.2374 BFGS: 163 16:16:32 -612.950742 5.3180 BFGS: 164 16:16:33 -613.392075 5.4013 BFGS: 165 16:16:33 -613.842513 5.4872 BFGS: 166 16:16:34 -614.302420 5.5759 BFGS: 167 16:16:34 -614.772180 5.6674 BFGS: 168 16:16:34 -615.252197 5.7616 BFGS: 169 16:16:34 -615.742905 5.8588 BFGS: 170 16:16:35 -616.244758 5.9588 BFGS: 171 16:16:35 -616.758374 6.0661 BFGS: 172 16:16:35 -617.284450 6.1725 BFGS: 173 16:16:36 -617.823110 6.2817 BFGS: 174 16:16:36 -618.375079 6.3939 BFGS: 175 16:16:36 -618.940974 6.5093 BFGS: 176 16:16:37 -619.521470 6.6279 BFGS: 177 16:16:37 -620.117412 6.7574 BFGS: 178 16:16:37 -620.729956 6.8850 BFGS: 179 16:16:38 -621.359319 7.0133 BFGS: 180 16:16:38 -622.006740 7.1452 BFGS: 181 16:16:39 -622.673253 7.2805 BFGS: 182 16:16:39 -623.359541 7.4198 BFGS: 183 16:16:39 -624.066874 7.5781 BFGS: 184 16:16:40 -624.795891 7.7253 BFGS: 185 16:16:40 -625.548254 7.8755 BFGS: 186 16:16:41 -626.325325 8.0297 BFGS: 187 16:16:41 -627.128609 8.1879 BFGS: 188 16:16:41 -627.959685 8.3501 BFGS: 189 16:16:42 -628.820457 8.5323 BFGS: 190 16:16:42 -629.712582 8.7021 BFGS: 191 16:16:43 -630.638135 8.8766 BFGS: 192 16:16:43 -631.599218 9.0770 BFGS: 193 16:16:44 -632.598788 9.3277 BFGS: 194 16:16:44 -633.639150 9.5879 BFGS: 195 16:16:44 -634.722044 9.8567 BFGS: 196 16:16:44 -635.850425 10.1336 BFGS: 197 16:16:45 -637.027470 10.4183 BFGS: 198 16:16:45 -638.256153 10.7108 BFGS: 199 16:16:45 -639.539519 11.0102 BFGS: 200 16:16:46 -640.880776 11.3162 BFGS: 201 16:16:46 -642.283258 11.6278 BFGS: 202 16:16:46 -643.750549 11.9570 BFGS: 203 16:16:47 -645.287163 12.2783 BFGS: 204 16:16:47 -646.896012 12.6121 BFGS: 205 16:16:47 -648.581756 12.9443 BFGS: 206 16:16:47 -650.345665 13.2641 BFGS: 207 16:16:48 -652.190673 13.5817 BFGS: 208 16:16:48 -654.119193 13.8903 BFGS: 209 16:16:48 -656.131178 14.1969 BFGS: 210 16:16:49 -658.227158 14.4923 BFGS: 211 16:16:49 -660.407058 14.7756 BFGS: 212 16:16:50 -662.669656 15.0443 BFGS: 213 16:16:50 -665.012639 15.2963 BFGS: 214 16:16:51 -667.432513 15.5295 BFGS: 215 16:16:51 -669.924596 15.7422 BFGS: 216 16:16:51 -672.483053 15.9332 BFGS: 217 16:16:52 -675.101011 16.1013 BFGS: 218 16:16:52 -677.770745 16.2463 BFGS: 219 16:16:53 -680.483947 16.3681 BFGS: 220 16:16:53 -683.232139 16.4675 BFGS: 221 16:16:53 -686.007147 16.5458 BFGS: 222 16:16:54 -688.801336 16.6041 BFGS: 223 16:16:54 -691.610978 16.6484 BFGS: 224 16:16:54 -694.427983 16.6690 BFGS: 225 16:16:55 -697.245166 16.6806 BFGS: 226 16:16:55 -700.059976 16.6803 BFGS: 227 16:16:55 -702.871514 16.7511 BFGS: 228 16:16:56 -705.680049 16.8629 BFGS: 229 16:16:56 -708.486473 16.9587 BFGS: 230 16:16:56 -711.291589 17.0375 BFGS: 231 16:16:57 -714.095491 17.0975 BFGS: 232 16:16:57 -716.897165 17.1358 BFGS: 233 16:16:57 -719.696755 17.1616 BFGS: 234 16:16:58 -722.489971 17.1665 BFGS: 235 16:16:58 -725.274508 17.1511 BFGS: 236 16:16:58 -728.043761 17.1029 BFGS: 237 16:16:59 -730.793306 17.0240 BFGS: 238 16:16:59 -733.517225 16.9121 BFGS: 239 16:17:00 -736.208704 16.7648 BFGS: 240 16:17:00 -738.859981 16.5804 BFGS: 241 16:17:00 -741.462382 16.3573 BFGS: 242 16:17:01 -744.006525 16.1014 BFGS: 243 16:17:01 -746.485013 15.7990 BFGS: 244 16:17:01 -748.882664 15.4582 BFGS: 245 16:17:01 -751.190539 15.0764 BFGS: 246 16:17:02 -753.396224 14.6506 BFGS: 247 16:17:02 -755.489332 14.1844 BFGS: 248 16:17:02 -757.459237 13.6808 BFGS: 249 16:17:03 -759.295422 13.1369 BFGS: 250 16:17:03 -760.989506 12.5530 BFGS: 251 16:17:03 -762.533094 11.9446 BFGS: 252 16:17:04 -763.921938 11.2866 BFGS: 253 16:17:04 -765.146938 10.6237 BFGS: 254 16:17:04 -766.208733 9.9147 BFGS: 255 16:17:05 -767.103580 9.6726 BFGS: 256 16:17:05 -767.832743 9.6194 BFGS: 257 16:17:05 -768.402024 9.5422 BFGS: 258 16:17:05 -768.823928 9.4414 BFGS: 259 16:17:05 -769.118865 9.3246 BFGS: 260 16:17:05 -769.318973 9.1736 BFGS: 261 16:17:05 -769.472213 9.0137 BFGS: 262 16:17:05 -769.623950 8.8235 BFGS: 263 16:17:05 -769.800702 8.6422 BFGS: 264 16:17:06 -770.009907 8.4281 BFGS: 265 16:17:06 -770.252315 8.2339 BFGS: 266 16:17:06 -770.519794 8.0177 BFGS: 267 16:17:07 -770.811257 7.8703 BFGS: 268 16:17:07 -771.120253 7.9170 BFGS: 269 16:17:08 -771.442700 7.8651 BFGS: 270 16:17:08 -771.775745 7.8072 BFGS: 271 16:17:08 -772.117144 7.6847 BFGS: 272 16:17:09 -772.462336 7.5511 BFGS: 273 16:17:09 -772.809441 7.3684 BFGS: 274 16:17:09 -773.154938 7.1721 BFGS: 275 16:17:10 -773.494898 6.9401 BFGS: 276 16:17:10 -773.827336 6.6929 BFGS: 277 16:17:10 -774.151658 6.4098 BFGS: 278 16:17:11 -774.463526 6.1135 BFGS: 279 16:17:11 -774.763504 5.7843 BFGS: 280 16:17:11 -775.046820 5.4442 BFGS: 281 16:17:12 -775.315258 5.0719 BFGS: 282 16:17:12 -775.563335 4.6916 BFGS: 283 16:17:12 -775.794260 4.2898 BFGS: 284 16:17:13 -776.001819 3.8801 BFGS: 285 16:17:13 -776.189635 3.4298 BFGS: 286 16:17:13 -776.351466 2.9783 BFGS: 287 16:17:14 -776.490385 2.5608 BFGS: 288 16:17:14 -776.600969 2.2345 BFGS: 289 16:17:14 -776.684507 1.8909 BFGS: 290 16:17:14 -776.736848 1.5482 BFGS: 291 16:17:15 -776.757099 1.1814 BFGS: 292 16:17:15 -776.757699 1.1704 BFGS: 293 16:17:15 -776.758038 1.1759 BFGS: 294 16:17:15 -776.758807 1.2288 BFGS: 295 16:17:16 -776.758878 1.2357 BFGS: 296 16:17:16 -776.758931 1.2454 BFGS: 297 16:17:16 -776.758964 1.2487 BFGS: 298 16:17:16 -776.758977 1.2486 BFGS: 299 16:17:16 -776.758982 1.2478 BFGS: 300 16:17:16 -776.758984 1.2474 BFGS: 301 16:17:17 -776.758990 1.2458 BFGS: 302 16:17:17 -776.758997 1.2446 BFGS: 303 16:17:17 -776.759024 1.2418 BFGS: 304 16:17:17 -776.759086 1.2378 BFGS: 305 16:17:17 -776.759259 1.2315 BFGS: 306 16:17:17 -776.759702 1.2223 BFGS: 307 16:17:17 -776.760876 1.2096 BFGS: 308 16:17:17 -776.763978 1.1949 BFGS: 309 16:17:17 -776.772363 1.1864 BFGS: 310 16:17:18 -776.796334 1.2182 BFGS: 311 16:17:18 -776.839045 1.3119 BFGS: 312 16:17:18 -776.886802 1.4549 BFGS: 313 16:17:18 -776.937723 1.7203 BFGS: 314 16:17:18 -776.988267 1.9865 BFGS: 315 16:17:18 -777.038250 2.2550 BFGS: 316 16:17:18 -777.087114 2.5259 BFGS: 317 16:17:18 -777.134381 2.7993 BFGS: 318 16:17:19 -777.179615 3.0749 BFGS: 319 16:17:19 -777.222485 3.3523 BFGS: 320 16:17:19 -777.262833 3.6309 BFGS: 321 16:17:19 -777.301713 3.9060 BFGS: 322 16:17:19 -777.338604 4.1600 BFGS: 323 16:17:19 -777.399406 4.3617 BFGS: 324 16:17:19 -777.818734 4.0044 BFGS: 325 16:17:19 -778.391997 3.1163 BFGS: 326 16:17:19 -778.732593 3.3550 BFGS: 327 16:17:19 -779.033289 3.5490 BFGS: 328 16:17:20 -779.327385 3.7304 BFGS: 329 16:17:20 -779.621660 3.9116 BFGS: 330 16:17:20 -779.913154 4.0958 BFGS: 331 16:17:20 -780.178419 4.2943 BFGS: 332 16:17:20 -780.558292 4.4305 BFGS: 333 16:17:20 -780.876192 4.8331 BFGS: 334 16:17:20 -781.192849 5.7498 BFGS: 335 16:17:20 -781.509807 6.6955 BFGS: 336 16:17:20 -781.843135 7.3147 BFGS: 337 16:17:20 -782.105533 8.1971 BFGS: 338 16:17:20 -782.364443 8.9900 BFGS: 339 16:17:21 -782.601428 9.8227 BFGS: 340 16:17:21 -782.826754 10.6560 BFGS: 341 16:17:21 -783.043866 11.4798 BFGS: 342 16:17:22 -783.249347 12.3224 BFGS: 343 16:17:22 -783.452828 13.1456 BFGS: 344 16:17:22 -783.651115 13.9613 BFGS: 345 16:17:22 -783.842000 14.7768 BFGS: 346 16:17:22 -784.030815 15.5756 BFGS: 347 16:17:22 -784.215705 16.3604 BFGS: 348 16:17:23 -784.396842 17.1302 BFGS: 349 16:17:23 -784.574642 17.8841 BFGS: 350 16:17:23 -784.749414 18.6207 BFGS: 351 16:17:23 -784.921790 19.3329 BFGS: 352 16:17:23 -785.090462 20.0352 BFGS: 353 16:17:23 -785.258112 20.7155 BFGS: 354 16:17:23 -785.424711 21.3733 BFGS: 355 16:17:23 -785.590244 22.0093 BFGS: 356 16:17:23 -785.755170 22.6222 BFGS: 357 16:17:23 -785.919725 23.2120 BFGS: 358 16:17:23 -786.084424 23.7732 BFGS: 359 16:17:23 -786.248011 24.3183 BFGS: 360 16:17:24 -786.413444 24.8333 BFGS: 361 16:17:24 -786.572651 25.3228 BFGS: 362 16:17:24 -786.737475 25.8005 BFGS: 363 16:17:24 -786.903563 26.2509 BFGS: 364 16:17:24 -787.070950 26.6736 BFGS: 365 16:17:24 -787.239878 27.0727 BFGS: 366 16:17:24 -787.407430 27.4429 BFGS: 367 16:17:24 -787.575321 27.7972 BFGS: 368 16:17:24 -787.745987 28.1259 BFGS: 369 16:17:24 -787.917969 28.4302 BFGS: 370 16:17:24 -788.091069 28.7098 BFGS: 371 16:17:24 -788.265398 28.9642 BFGS: 372 16:17:24 -788.440585 29.1996 BFGS: 373 16:17:25 -788.614635 29.4100 BFGS: 374 16:17:25 -788.791163 29.6128 BFGS: 375 16:17:25 -788.967555 29.7781 BFGS: 376 16:17:25 -789.145815 29.9323 BFGS: 377 16:17:25 -789.323357 30.0581 BFGS: 378 16:17:25 -789.502601 30.1793 BFGS: 379 16:17:26 -789.682807 30.2632 BFGS: 380 16:17:26 -789.862864 30.3452 BFGS: 381 16:17:26 -790.043314 30.3929 BFGS: 382 16:17:26 -790.225643 30.4340 BFGS: 383 16:17:27 -790.408966 30.4489 BFGS: 384 16:17:27 -790.592070 30.4541 BFGS: 385 16:17:27 -790.776248 30.4301 BFGS: 386 16:17:27 -790.961354 30.4011 BFGS: 387 16:17:27 -791.146689 30.3434 BFGS: 388 16:17:28 -791.332831 30.2810 BFGS: 389 16:17:28 -791.519025 30.1914 BFGS: 390 16:17:28 -791.705055 30.0957 BFGS: 391 16:17:28 -791.891672 29.9733 BFGS: 392 16:17:28 -792.078772 29.8477 BFGS: 393 16:17:28 -792.265254 29.6963 BFGS: 394 16:17:28 -792.451831 29.5417 BFGS: 395 16:17:28 -792.637357 29.3627 BFGS: 396 16:17:29 -792.822572 29.1813 BFGS: 397 16:17:29 -793.006270 28.9773 BFGS: 398 16:17:29 -793.189239 28.7724 BFGS: 399 16:17:29 -793.370213 28.5472 BFGS: 400 16:17:29 -793.550052 28.3232 BFGS: 401 16:17:29 -793.727416 28.0816 BFGS: 402 16:17:29 -793.903236 27.8438 BFGS: 403 16:17:29 -794.076110 27.5911 BFGS: 404 16:17:30 -794.247040 27.3445 BFGS: 405 16:17:30 -794.414614 27.0853 BFGS: 406 16:17:30 -794.579912 26.8340 BFGS: 407 16:17:30 -794.741644 26.5730 BFGS: 408 16:17:30 -794.899809 26.3153 BFGS: 409 16:17:30 -795.055518 26.0532 BFGS: 410 16:17:30 -795.208427 25.7948 BFGS: 411 16:17:30 -795.357991 25.5341 BFGS: 412 16:17:31 -795.504711 25.2777 BFGS: 413 16:17:31 -795.647437 25.0204 BFGS: 414 16:17:31 -795.787787 24.7692 BFGS: 415 16:17:31 -795.924667 24.5107 BFGS: 416 16:17:31 -796.058956 24.2614 BFGS: 417 16:17:31 -796.189852 24.0048 BFGS: 418 16:17:31 -796.318294 23.7586 BFGS: 419 16:17:31 -796.443497 23.5046 BFGS: 420 16:17:32 -796.566420 23.2618 BFGS: 421 16:17:32 -796.686283 23.0106 BFGS: 422 16:17:32 -796.804044 22.7714 BFGS: 423 16:17:32 -796.918942 22.5235 BFGS: 424 16:17:32 -797.032247 22.2874 BFGS: 425 16:17:32 -797.141933 22.0448 BFGS: 426 16:17:32 -797.249633 21.8142 BFGS: 427 16:17:32 -797.355503 21.5747 BFGS: 428 16:17:33 -797.460238 21.3464 BFGS: 429 16:17:33 -797.561403 21.1151 BFGS: 430 16:17:33 -797.661899 20.8924 BFGS: 431 16:17:33 -797.760640 20.6599 BFGS: 432 16:17:33 -797.858128 20.4387 BFGS: 433 16:17:33 -797.953869 20.2104 BFGS: 434 16:17:33 -798.048272 19.9918 BFGS: 435 16:17:33 -798.141019 19.7681 BFGS: 436 16:17:33 -798.232441 19.5525 BFGS: 437 16:17:33 -798.322332 19.3334 BFGS: 438 16:17:33 -798.410950 19.1210 BFGS: 439 16:17:34 -798.498155 18.9063 BFGS: 440 16:17:34 -798.584148 18.6973 BFGS: 441 16:17:34 -798.668831 18.4870 BFGS: 442 16:17:34 -798.752359 18.2816 BFGS: 443 16:17:34 -798.834659 18.0757 BFGS: 444 16:17:34 -798.915858 17.8742 BFGS: 445 16:17:34 -798.995894 17.6726 BFGS: 446 16:17:34 -799.074873 17.4763 BFGS: 447 16:17:34 -799.152744 17.5302 BFGS: 448 16:17:34 -799.229601 17.5841 BFGS: 449 16:17:34 -799.305394 17.6362 BFGS: 450 16:17:35 -799.380215 17.6883 BFGS: 451 16:17:35 -799.454019 17.7380 BFGS: 452 16:17:35 -799.525209 17.7883 BFGS: 453 16:17:35 -799.596750 17.8372 BFGS: 454 16:17:35 -799.666234 17.8862 BFGS: 455 16:17:35 -799.736275 17.9334 BFGS: 456 16:17:35 -799.805836 17.9807 BFGS: 457 16:17:35 -799.874546 18.0263 BFGS: 458 16:17:35 -799.942642 18.0724 BFGS: 459 16:17:35 -800.009871 18.1165 BFGS: 460 16:17:35 -800.076865 18.1616 BFGS: 461 16:17:35 -800.142860 18.2039 BFGS: 462 16:17:35 -800.209949 18.2444 BFGS: 463 16:17:35 -800.272541 18.2836 BFGS: 464 16:17:35 -800.505082 18.3297 BFGS: 465 16:17:35 -800.656634 18.3708 BFGS: 466 16:17:36 -800.915130 18.4366 BFGS: 467 16:17:36 -802.061784 18.2552 BFGS: 468 16:17:36 -802.998505 18.1215 BFGS: 469 16:17:36 -803.841958 17.9804 BFGS: 470 16:17:36 -804.638864 17.8327 BFGS: 471 16:17:36 -805.403962 17.6811 BFGS: 472 16:17:36 -806.145590 17.5265 BFGS: 473 16:17:36 -806.868383 17.3683 BFGS: 474 16:17:36 -807.575715 17.2065 BFGS: 475 16:17:36 -808.269967 17.0406 BFGS: 476 16:17:36 -808.953985 16.8968 BFGS: 477 16:17:36 -809.627908 16.7217 BFGS: 478 16:17:36 -810.293593 16.5424 BFGS: 479 16:17:36 -810.950784 16.3576 BFGS: 480 16:17:36 -811.600453 16.1725 BFGS: 481 16:17:37 -812.242955 15.9776 BFGS: 482 16:17:37 -812.877467 15.7774 BFGS: 483 16:17:37 -813.504133 15.5723 BFGS: 484 16:17:37 -814.122884 15.3598 BFGS: 485 16:17:37 -814.732697 15.1447 BFGS: 486 16:17:37 -815.333967 14.9247 BFGS: 487 16:17:37 -815.926284 14.7006 BFGS: 488 16:17:37 -816.508835 14.4719 BFGS: 489 16:17:37 -817.081982 14.2551 BFGS: 490 16:17:37 -817.643859 14.0172 BFGS: 491 16:17:37 -818.195666 13.7780 BFGS: 492 16:17:37 -818.734897 13.5333 BFGS: 493 16:17:37 -819.262464 13.2879 BFGS: 494 16:17:37 -819.776579 13.0386 BFGS: 495 16:17:38 -820.278152 13.1017 BFGS: 496 16:17:38 -820.765281 13.2158 BFGS: 497 16:17:38 -821.239488 13.3372 BFGS: 498 16:17:38 -821.698627 13.4722 BFGS: 499 16:17:38 -822.140380 13.6132 BFGS: 500 16:17:38 -822.556330 13.7619 BFGS: 501 16:17:38 -822.945754 13.9111 BFGS: 502 16:17:38 -823.312350 14.0632 BFGS: 503 16:17:38 -823.657395 14.2134 BFGS: 504 16:17:38 -823.983856 14.3680 BFGS: 505 16:17:38 -824.292351 14.5158 BFGS: 506 16:17:38 -824.587012 14.6691 BFGS: 507 16:17:38 -824.866611 14.8044 BFGS: 508 16:17:38 -825.136565 14.9519 BFGS: 509 16:17:38 -825.394201 15.0753 BFGS: 510 16:17:39 -825.645384 15.2137 BFGS: 511 16:17:39 -825.886693 15.3215 BFGS: 512 16:17:39 -826.124410 15.4483 BFGS: 513 16:17:39 -826.354161 15.5460 BFGS: 514 16:17:39 -826.581402 15.6597 BFGS: 515 16:17:39 -826.802597 15.7459 BFGS: 516 16:17:39 -827.022327 15.8479 BFGS: 517 16:17:39 -827.237255 15.9250 BFGS: 518 16:17:39 -827.450347 16.0084 BFGS: 519 16:17:39 -827.660488 16.0757 BFGS: 520 16:17:39 -827.868609 16.1457 BFGS: 521 16:17:39 -828.074042 16.2042 BFGS: 522 16:17:39 -828.277562 16.2620 BFGS: 523 16:17:39 -828.478598 16.3087 BFGS: 524 16:17:40 -828.677428 16.3562 BFGS: 525 16:17:40 -828.873974 16.3963 BFGS: 526 16:17:40 -829.068422 16.4339 BFGS: 527 16:17:40 -829.260929 16.4666 BFGS: 528 16:17:40 -829.450308 16.4955 BFGS: 529 16:17:40 -829.638049 16.5223 BFGS: 530 16:17:40 -829.823304 16.5440 BFGS: 531 16:17:40 -830.006068 16.5632 BFGS: 532 16:17:40 -830.186208 16.5789 BFGS: 533 16:17:40 -830.363648 16.5917 BFGS: 534 16:17:40 -830.538354 16.6062 BFGS: 535 16:17:40 -830.710037 16.6135 BFGS: 536 16:17:40 -830.878893 16.6191 BFGS: 537 16:17:40 -831.044762 16.6218 BFGS: 538 16:17:40 -831.207591 16.6225 BFGS: 539 16:17:41 -831.367328 16.6211 BFGS: 540 16:17:41 -831.524334 16.6189 BFGS: 541 16:17:41 -831.677672 16.6125 BFGS: 542 16:17:41 -831.827964 16.6054 BFGS: 543 16:17:41 -831.975039 16.5965 BFGS: 544 16:17:41 -832.118919 16.5867 BFGS: 545 16:17:41 -832.259504 16.5751 BFGS: 546 16:17:41 -832.396805 16.5624 BFGS: 547 16:17:41 -832.530779 16.5483 BFGS: 548 16:17:41 -832.661429 16.5330 BFGS: 549 16:17:41 -832.788738 16.5164 BFGS: 550 16:17:41 -832.912975 16.4987 BFGS: 551 16:17:41 -833.033488 16.4738 BFGS: 552 16:17:41 -833.150886 16.4567 BFGS: 553 16:17:42 -833.264987 16.4344 BFGS: 554 16:17:42 -833.375866 16.4135 BFGS: 555 16:17:42 -833.483458 16.3904 BFGS: 556 16:17:42 -833.587790 16.3669 BFGS: 557 16:17:42 -833.689355 16.3421 BFGS: 558 16:17:42 -833.787282 16.3255 BFGS: 559 16:17:42 -833.882321 16.2940 BFGS: 560 16:17:42 -833.974134 16.2681 BFGS: 561 16:17:42 -834.062751 16.2380 BFGS: 562 16:17:42 -834.148198 16.2053 BFGS: 563 16:17:42 -834.230252 16.1766 BFGS: 564 16:17:42 -834.309254 16.1442 BFGS: 565 16:17:42 -834.385132 16.1118 BFGS: 566 16:17:42 -834.457891 16.0776 BFGS: 567 16:17:42 -834.527545 16.0425 BFGS: 568 16:17:43 -834.594258 16.0065 BFGS: 569 16:17:43 -834.658109 15.9712 BFGS: 570 16:17:43 -834.719357 15.9357 BFGS: 571 16:17:43 -834.777476 15.8825 BFGS: 572 16:17:43 -834.832558 15.8472 BFGS: 573 16:17:43 -834.884691 15.8022 BFGS: 574 16:17:43 -834.933886 15.7599 BFGS: 575 16:17:43 -834.980153 15.7143 BFGS: 576 16:17:43 -835.023511 15.6680 BFGS: 577 16:17:43 -835.063985 15.6197 BFGS: 578 16:17:43 -835.101599 15.5700 BFGS: 579 16:17:43 -835.136388 15.5183 BFGS: 580 16:17:43 -835.168387 15.4649 BFGS: 581 16:17:43 -835.197636 15.4095 BFGS: 582 16:17:43 -835.224182 15.3521 BFGS: 583 16:17:44 -835.248077 15.2926 BFGS: 584 16:17:44 -835.269379 15.2307 BFGS: 585 16:17:44 -835.288151 15.1663 BFGS: 586 16:17:44 -835.304465 15.0992 BFGS: 587 16:17:44 -835.318398 15.0289 BFGS: 588 16:17:44 -835.330033 14.9549 BFGS: 589 16:17:44 -835.339454 14.8763 BFGS: 590 16:17:44 -835.346902 14.7911 BFGS: 591 16:17:44 -835.352128 14.7021 BFGS: 592 16:17:44 -835.354899 14.6299 BFGS: 593 16:17:44 -835.356598 14.5555 BFGS: 594 16:17:44 -835.357736 14.5068 BFGS: 595 16:17:44 -835.359906 14.4229 BFGS: 596 16:17:44 -835.361349 14.3867 BFGS: 597 16:17:45 -835.362170 14.3923 BFGS: 598 16:17:45 -835.362515 14.4095 BFGS: 599 16:17:45 -835.362684 14.4285 BFGS: 600 16:17:45 -835.362782 14.4439 BFGS: 601 16:17:45 -835.362821 14.4481 BFGS: 602 16:17:45 -835.362842 14.4505 BFGS: 603 16:17:45 -835.362845 14.4490 BFGS: 604 16:17:45 -835.362849 14.4455 BFGS: 605 16:17:45 -835.362850 14.4438 BFGS: 606 16:17:45 -835.362862 14.4382 BFGS: 607 16:17:45 -835.362888 14.4298 BFGS: 608 16:17:45 -835.362963 14.4156 BFGS: 609 16:17:45 -835.363154 14.3929 BFGS: 610 16:17:45 -835.363657 14.3561 BFGS: 611 16:17:45 -835.364971 14.2966 BFGS: 612 16:17:46 -835.368410 14.2004 BFGS: 613 16:17:46 -835.377422 14.0453 BFGS: 614 16:17:46 -835.399478 13.8201 BFGS: 615 16:17:46 -835.439329 13.5746 BFGS: 616 16:17:46 -835.504750 13.3275 BFGS: 617 16:17:46 -835.602870 13.0750 BFGS: 618 16:17:46 -835.739799 12.8179 BFGS: 619 16:17:46 -835.921494 12.5546 BFGS: 620 16:17:46 -836.153878 12.5865 BFGS: 621 16:17:46 -836.443265 12.6474 BFGS: 622 16:17:46 -836.796647 12.7051 BFGS: 623 16:17:46 -837.222229 12.7631 BFGS: 624 16:17:46 -837.713679 12.8078 BFGS: 625 16:17:46 -838.311182 12.8502 BFGS: 626 16:17:46 -839.018851 12.8853 BFGS: 627 16:17:47 -839.855681 12.9106 BFGS: 628 16:17:47 -840.848896 12.9223 BFGS: 629 16:17:47 -842.038526 12.9147 BFGS: 630 16:17:47 -843.487313 12.8775 BFGS: 631 16:17:47 -845.273342 12.7999 BFGS: 632 16:17:47 -847.004631 12.8603 BFGS: 633 16:17:47 -848.783718 13.0148 BFGS: 634 16:17:47 -850.631555 13.1428 BFGS: 635 16:17:47 -852.499614 13.2262 BFGS: 636 16:17:47 -854.262534 13.2938 BFGS: 637 16:17:47 -856.202384 13.2881 BFGS: 638 16:17:47 -858.104048 13.2436 BFGS: 639 16:17:47 -859.544984 13.1719 BFGS: 640 16:17:47 -860.679380 13.0980 BFGS: 641 16:17:47 -861.668126 13.0121 BFGS: 642 16:17:48 -862.526863 12.9256 BFGS: 643 16:17:48 -863.305965 12.8386 BFGS: 644 16:17:48 -864.019414 12.7529 BFGS: 645 16:17:48 -864.687855 12.6682 BFGS: 646 16:17:48 -865.318515 12.5847 BFGS: 647 16:17:48 -865.905933 12.5075 BFGS: 648 16:17:48 -866.485892 12.4268 BFGS: 649 16:17:48 -867.019546 12.3542 BFGS: 650 16:17:48 -867.570959 12.2739 BFGS: 651 16:17:48 -868.092637 12.1947 BFGS: 652 16:17:48 -868.619954 12.1126 BFGS: 653 16:17:48 -869.124222 12.0317 BFGS: 654 16:17:48 -869.631547 11.9487 BFGS: 655 16:17:48 -870.120982 11.8664 BFGS: 656 16:17:49 -870.612632 11.7820 BFGS: 657 16:17:49 -871.089908 11.6981 BFGS: 658 16:17:49 -871.528846 11.6187 BFGS: 659 16:17:49 -872.000412 11.5334 BFGS: 660 16:17:49 -872.457796 11.4494 BFGS: 661 16:17:49 -872.923686 11.3593 BFGS: 662 16:17:49 -873.376722 11.2707 BFGS: 663 16:17:49 -873.833866 11.1783 BFGS: 664 16:17:49 -874.280083 11.0867 BFGS: 665 16:17:49 -874.729222 10.9917 BFGS: 666 16:17:49 -875.169439 10.9230 BFGS: 667 16:17:49 -875.555399 10.8410 BFGS: 668 16:17:49 -876.002292 10.7361 BFGS: 669 16:17:49 -876.420970 10.6433 BFGS: 670 16:17:50 -876.860405 10.5386 BFGS: 671 16:17:50 -877.279626 10.4398 BFGS: 672 16:17:50 -877.708987 10.3336 BFGS: 673 16:17:50 -878.124358 10.2307 BFGS: 674 16:17:50 -878.544850 10.1224 BFGS: 675 16:17:50 -878.954987 10.0159 BFGS: 676 16:17:50 -879.367297 9.9052 BFGS: 677 16:17:50 -879.771417 9.7955 BFGS: 678 16:17:50 -880.176320 9.6968 BFGS: 679 16:17:50 -880.537726 9.6014 BFGS: 680 16:17:50 -880.939093 9.4794 BFGS: 681 16:17:50 -881.323852 9.3677 BFGS: 682 16:17:50 -881.716442 9.2473 BFGS: 683 16:17:50 -882.098351 9.1303 BFGS: 684 16:17:51 -882.458542 9.0279 BFGS: 685 16:17:51 -882.839381 8.9021 BFGS: 686 16:17:51 -883.210858 8.7806 BFGS: 687 16:17:51 -883.580214 8.6559 BFGS: 688 16:17:51 -883.945516 8.5298 BFGS: 689 16:17:51 -884.306126 8.4028 BFGS: 690 16:17:51 -884.659584 8.2792 BFGS: 691 16:17:51 -885.011936 8.1491 BFGS: 692 16:17:51 -885.359681 8.0179 BFGS: 693 16:17:51 -885.703007 7.8851 BFGS: 694 16:17:51 -886.041804 7.7510 BFGS: 695 16:17:51 -886.375857 7.6155 BFGS: 696 16:17:51 -886.705265 7.4785 BFGS: 697 16:17:51 -887.029796 7.3402 BFGS: 698 16:17:52 -887.349555 7.2004 BFGS: 699 16:17:52 -887.664323 7.0592 BFGS: 700 16:17:52 -887.974684 6.9165 BFGS: 701 16:17:52 -888.254313 6.8031 BFGS: 702 16:17:52 -888.564847 6.6174 BFGS: 703 16:17:52 -888.823882 6.5241 BFGS: 704 16:17:52 -889.124923 6.3675 BFGS: 705 16:17:52 -889.408017 6.2438 BFGS: 706 16:17:52 -889.694660 6.0872 BFGS: 707 16:17:52 -889.969539 5.9343 BFGS: 708 16:17:52 -890.242241 5.7760 BFGS: 709 16:17:52 -890.505838 5.6198 BFGS: 710 16:17:52 -890.772232 5.4545 BFGS: 711 16:17:53 -891.010423 5.3163 BFGS: 712 16:17:53 -891.263683 5.1454 BFGS: 713 16:17:53 -891.502683 4.9831 BFGS: 714 16:17:53 -891.743797 4.8060 BFGS: 715 16:17:53 -891.969836 4.6394 BFGS: 716 16:17:53 -892.198834 4.4549 BFGS: 717 16:17:53 -892.414953 4.2763 BFGS: 718 16:17:53 -892.632013 4.0975 BFGS: 719 16:17:53 -892.817140 3.9388 BFGS: 720 16:17:53 -893.025915 3.7219 BFGS: 721 16:17:53 -893.211209 3.5294 BFGS: 722 16:17:53 -893.403312 3.3026 BFGS: 723 16:17:53 -893.576260 3.0894 BFGS: 724 16:17:53 -893.749904 2.8471 BFGS: 725 16:17:54 -893.897175 2.6337 BFGS: 726 16:17:54 -894.035867 2.4087 BFGS: 727 16:17:54 -894.176357 2.1353 BFGS: 728 16:17:54 -894.304454 1.8411 BFGS: 729 16:17:54 -894.418387 1.5160 BFGS: 730 16:17:54 -894.513673 1.1580 BFGS: 731 16:17:54 -894.585514 0.7440 BFGS: 732 16:17:54 -894.622607 0.2853 BFGS: 733 16:17:54 -894.626159 0.1502 BFGS: 734 16:17:54 -894.626784 0.1269 BFGS: 735 16:17:54 -894.627158 0.0960 BFGS: 736 16:17:54 -894.627388 0.0416 BFGS: 737 16:17:54 -894.627423 0.0245 BFGS: 738 16:17:55 -894.627436 0.0206 BFGS: 739 16:17:55 -894.627443 0.0073 BFGS: 740 16:17:55 -894.627443 0.0010 BFGS: 741 16:17:55 -894.627443 0.0001 BFGS: 742 16:17:55 -894.627443 0.0000 BFGS: 743 16:17:55 -894.627443 0.0000 BFGS: 744 16:17:55 -894.627443 0.0000 BFGS: 745 16:17:55 -894.627443 0.0000 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