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: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== 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 13:24:12 -32.372503 23.971496 BFGS: 1 13:24:12 -60.073947 21.610423 BFGS: 2 13:24:13 -71.601470 16.697543 BFGS: 3 13:24:14 -80.429066 13.130344 BFGS: 4 13:24:15 -89.013419 10.482729 BFGS: 5 13:24:15 -96.231151 9.775570 BFGS: 6 13:24:16 -100.550656 9.308648 BFGS: 7 13:24:16 -104.009731 9.060068 BFGS: 8 13:24:17 -106.759358 8.973800 BFGS: 9 13:24:18 -108.932188 8.822732 BFGS: 10 13:24:18 -110.985381 8.734373 BFGS: 11 13:24:19 -112.930310 8.670636 BFGS: 12 13:24:20 -114.785672 8.630404 BFGS: 13 13:24:20 -116.563224 8.610351 BFGS: 14 13:24:21 -118.274639 8.607735 BFGS: 15 13:24:22 -119.927556 8.618393 BFGS: 16 13:24:22 -121.538804 8.644146 BFGS: 17 13:24:23 -123.112706 8.681653 BFGS: 18 13:24:24 -124.656005 8.729397 BFGS: 19 13:24:24 -126.169225 8.783821 BFGS: 20 13:24:25 -127.667322 8.848568 BFGS: 21 13:24:26 -129.147253 8.920451 BFGS: 22 13:24:27 -130.611750 8.998801 BFGS: 23 13:24:28 -132.061053 9.082220 BFGS: 24 13:24:29 -133.504170 9.173651 BFGS: 25 13:24:30 -134.940480 9.272623 BFGS: 26 13:24:31 -136.369657 9.379904 BFGS: 27 13:24:32 -137.773339 9.491087 BFGS: 28 13:24:33 -139.090740 9.587065 BFGS: 29 13:24:34 -140.278273 9.654782 BFGS: 30 13:24:35 -141.365255 9.704859 BFGS: 31 13:24:36 -142.381311 9.746896 BFGS: 32 13:24:37 -143.352442 9.794669 BFGS: 33 13:24:38 -144.290001 9.863637 BFGS: 34 13:24:39 -145.212810 9.987503 BFGS: 35 13:24:40 -146.168733 10.234075 BFGS: 36 13:24:41 -147.234384 9.923753 BFGS: 37 13:24:42 -148.082697 9.376855 BFGS: 38 13:24:43 -148.891982 9.233113 BFGS: 39 13:24:44 -149.687246 9.137506 BFGS: 40 13:24:45 -150.479086 9.067773 BFGS: 41 13:24:46 -151.268225 9.017822 BFGS: 42 13:24:47 -152.049916 8.979914 BFGS: 43 13:24:48 -152.818486 8.946327 BFGS: 44 13:24:49 -153.569989 8.912250 BFGS: 45 13:24:50 -154.302559 8.875666 BFGS: 46 13:24:51 -155.015826 8.836180 BFGS: 47 13:24:52 -155.710283 8.794131 BFGS: 48 13:24:52 -156.386858 8.750137 BFGS: 49 13:24:53 -157.046670 8.704883 BFGS: 50 13:24:54 -157.690888 8.659031 BFGS: 51 13:24:55 -158.320665 8.613185 BFGS: 52 13:24:56 -158.937053 8.563836 BFGS: 53 13:24:57 -159.541008 8.520083 BFGS: 54 13:24:58 -160.133580 8.477256 BFGS: 55 13:24:59 -160.715748 8.436040 BFGS: 56 13:25:00 -161.288383 8.396742 BFGS: 57 13:25:01 -161.852290 8.359513 BFGS: 58 13:25:02 -162.408217 8.324394 BFGS: 59 13:25:02 -162.956864 8.291334 BFGS: 60 13:25:03 -163.498881 8.260198 BFGS: 61 13:25:04 -164.034871 8.230778 BFGS: 62 13:25:04 -164.565384 8.202816 BFGS: 63 13:25:05 -165.090920 8.176028 BFGS: 64 13:25:06 -165.611925 8.150125 BFGS: 65 13:25:07 -166.128793 8.124843 BFGS: 66 13:25:07 -166.641869 8.099954 BFGS: 67 13:25:08 -167.151450 8.075285 BFGS: 68 13:25:09 -167.657795 8.050715 BFGS: 69 13:25:09 -168.161123 8.026176 BFGS: 70 13:25:10 -168.661628 8.001650 BFGS: 71 13:25:11 -169.159475 7.977157 BFGS: 72 13:25:11 -169.654817 7.952748 BFGS: 73 13:25:12 -170.147787 7.928501 BFGS: 74 13:25:13 -170.638514 7.904508 BFGS: 75 13:25:14 -171.127119 7.880879 BFGS: 76 13:25:14 -171.613719 7.857733 BFGS: 77 13:25:15 -172.098436 7.835199 BFGS: 78 13:25:16 -172.581389 7.813419 BFGS: 79 13:25:16 -173.062705 7.792544 BFGS: 80 13:25:17 -173.542519 7.772743 BFGS: 81 13:25:18 -174.020973 7.754201 BFGS: 82 13:25:19 -174.498222 7.737126 BFGS: 83 13:25:20 -174.974439 7.721754 BFGS: 84 13:25:20 -175.449810 7.708355 BFGS: 85 13:25:21 -175.924550 7.697242 BFGS: 86 13:25:22 -176.398895 7.688778 BFGS: 87 13:25:22 -176.873118 7.683389 BFGS: 88 13:25:23 -177.347525 7.681569 BFGS: 89 13:25:24 -177.822314 7.683060 BFGS: 90 13:25:24 -178.298166 7.690208 BFGS: 91 13:25:25 -178.775932 7.703502 BFGS: 92 13:25:26 -179.256646 7.724277 BFGS: 93 13:25:26 -179.741228 7.754242 BFGS: 94 13:25:27 -180.231288 7.795660 BFGS: 95 13:25:27 -180.716883 7.627436 BFGS: 96 13:25:28 -181.189048 7.631338 BFGS: 97 13:25:28 -181.663510 7.643428 BFGS: 98 13:25:29 -182.141198 7.664043 BFGS: 99 13:25:30 -182.618242 7.680228 BFGS: 100 13:25:30 -183.102868 7.716668 BFGS: 101 13:25:31 -183.573373 7.720110 BFGS: 102 13:25:31 -184.062574 7.763637 BFGS: 103 13:25:32 -184.544612 7.793936 BFGS: 104 13:25:32 -185.046066 7.859028 BFGS: 105 13:25:33 -185.559439 7.942637 BFGS: 106 13:25:34 -186.088031 8.048595 BFGS: 107 13:25:35 -186.636206 8.179016 BFGS: 108 13:25:35 -187.209990 8.346498 BFGS: 109 13:25:36 -187.818632 8.557201 BFGS: 110 13:25:37 -188.474520 8.821637 BFGS: 111 13:25:37 -189.195070 9.151119 BFGS: 112 13:25:38 -190.003428 9.553715 BFGS: 113 13:25:38 -190.908491 9.993357 BFGS: 114 13:25:39 -191.860745 10.353263 BFGS: 115 13:25:40 -192.904064 10.730554 BFGS: 116 13:25:40 -193.983918 11.052630 BFGS: 117 13:25:41 -195.057548 11.317866 BFGS: 118 13:25:42 -196.068388 11.516399 BFGS: 119 13:25:42 -197.106013 11.734498 BFGS: 120 13:25:43 -198.143610 11.974689 BFGS: 121 13:25:43 -199.264700 12.199557 BFGS: 122 13:25:44 -200.191029 12.376718 BFGS: 123 13:25:45 -201.046822 12.526740 BFGS: 124 13:25:45 -201.799819 12.570128 BFGS: 125 13:25:46 -202.468961 12.588407 BFGS: 126 13:25:46 -203.050906 12.591164 BFGS: 127 13:25:47 -203.598811 12.597638 BFGS: 128 13:25:48 -204.091133 12.608328 BFGS: 129 13:25:48 -204.581168 12.644552 BFGS: 130 13:25:49 -205.047581 12.696517 BFGS: 131 13:25:49 -205.514817 12.750628 BFGS: 132 13:25:50 -205.971001 12.756153 BFGS: 133 13:25:50 -206.415110 12.641573 BFGS: 134 13:25:51 -206.829746 12.380017 BFGS: 135 13:25:51 -207.274042 12.076232 BFGS: 136 13:25:52 -207.725861 11.813870 BFGS: 137 13:25:52 -208.204139 11.620789 BFGS: 138 13:25:53 -208.658692 11.469619 BFGS: 139 13:25:53 -209.111317 11.353106 BFGS: 140 13:25:54 -209.560419 11.257868 BFGS: 141 13:25:54 -210.005639 11.175134 BFGS: 142 13:25:55 -210.447319 11.100029 BFGS: 143 13:25:55 -210.895722 11.032330 BFGS: 144 13:25:56 -211.330917 10.962929 BFGS: 145 13:25:56 -211.766961 10.898094 BFGS: 146 13:25:57 -212.199384 10.834983 BFGS: 147 13:25:58 -212.631000 10.774363 BFGS: 148 13:25:58 -213.061958 10.715553 BFGS: 149 13:25:59 -213.492405 10.658048 BFGS: 150 13:25:59 -213.924440 10.602140 BFGS: 151 13:26:00 -214.365566 10.549771 BFGS: 152 13:26:00 -214.793470 10.489838 BFGS: 153 13:26:01 -215.221991 10.432732 BFGS: 154 13:26:01 -215.655110 10.379057 BFGS: 155 13:26:02 -216.089976 10.325337 BFGS: 156 13:26:02 -216.517948 10.267879 BFGS: 157 13:26:03 -216.946526 10.212446 BFGS: 158 13:26:03 -217.375453 10.158042 BFGS: 159 13:26:04 -217.804577 10.104009 BFGS: 160 13:26:04 -218.233812 10.050016 BFGS: 161 13:26:05 -218.663103 9.995900 BFGS: 162 13:26:05 -219.092410 9.941577 BFGS: 163 13:26:06 -219.521694 9.887002 BFGS: 164 13:26:07 -219.950919 9.832146 BFGS: 165 13:26:07 -220.385396 9.780021 BFGS: 166 13:26:08 -220.813531 9.721871 BFGS: 167 13:26:08 -221.241856 9.664957 BFGS: 168 13:26:09 -221.670149 9.608482 BFGS: 169 13:26:09 -222.098268 9.551998 BFGS: 170 13:26:10 -222.526122 9.495307 BFGS: 171 13:26:11 -222.953641 9.438326 BFGS: 172 13:26:11 -223.380766 9.381027 BFGS: 173 13:26:12 -223.810047 9.325185 BFGS: 174 13:26:12 -224.235768 9.265624 BFGS: 175 13:26:13 -224.661137 9.206780 BFGS: 176 13:26:14 -225.085987 9.148063 BFGS: 177 13:26:14 -225.510209 9.089221 BFGS: 178 13:26:15 -225.933727 9.030163 BFGS: 179 13:26:15 -226.356472 8.970863 BFGS: 180 13:26:16 -226.778385 8.911324 BFGS: 181 13:26:17 -227.199404 8.851557 BFGS: 182 13:26:17 -227.619472 8.791581 BFGS: 183 13:26:18 -228.038530 8.731414 BFGS: 184 13:26:18 -228.456519 8.671076 BFGS: 185 13:26:19 -228.873381 8.610588 BFGS: 186 13:26:20 -229.289059 8.549971 BFGS: 187 13:26:20 -229.703496 8.489246 BFGS: 188 13:26:21 -230.116635 8.428437 BFGS: 189 13:26:21 -230.528421 8.367564 BFGS: 190 13:26:22 -230.938800 8.306652 BFGS: 191 13:26:22 -231.347716 8.245723 BFGS: 192 13:26:23 -231.755118 8.184800 BFGS: 193 13:26:24 -232.160954 8.123908 BFGS: 194 13:26:24 -232.565175 8.063070 BFGS: 195 13:26:25 -232.967731 8.002310 BFGS: 196 13:26:26 -233.368575 7.941652 BFGS: 197 13:26:26 -233.767663 7.881122 BFGS: 198 13:26:27 -234.164952 7.820743 BFGS: 199 13:26:27 -234.560398 7.760540 BFGS: 200 13:26:28 -234.953965 7.700537 BFGS: 201 13:26:29 -235.345613 7.640761 BFGS: 202 13:26:29 -235.735309 7.581234 BFGS: 203 13:26:30 -236.123020 7.521983 BFGS: 204 13:26:30 -236.506942 7.327910 BFGS: 205 13:26:31 -236.896088 7.330705 BFGS: 206 13:26:31 -237.279023 7.300538 BFGS: 207 13:26:32 -237.658230 7.256753 BFGS: 208 13:26:33 -238.034629 7.206927 BFGS: 209 13:26:33 -238.408609 7.154449 BFGS: 210 13:26:34 -238.780335 7.100912 BFGS: 211 13:26:35 -239.149877 7.047086 BFGS: 212 13:26:36 -239.517261 6.993357 BFGS: 213 13:26:36 -239.882495 6.939928 BFGS: 214 13:26:37 -240.245581 6.886915 BFGS: 215 13:26:38 -240.606522 6.834394 BFGS: 216 13:26:39 -240.965138 6.623194 BFGS: 217 13:26:39 -241.318184 6.563925 BFGS: 218 13:26:40 -241.666893 6.510799 BFGS: 219 13:26:41 -242.012191 6.457003 BFGS: 220 13:26:42 -242.354483 6.402580 BFGS: 221 13:26:43 -242.693983 6.348121 BFGS: 222 13:26:43 -243.030821 6.294133 BFGS: 223 13:26:44 -243.365089 6.240970 BFGS: 224 13:26:45 -243.696861 6.188880 BFGS: 225 13:26:46 -244.026207 6.138053 BFGS: 226 13:26:47 -244.353201 6.088661 BFGS: 227 13:26:47 -244.677921 6.040877 BFGS: 228 13:26:48 -245.000456 5.994883 BFGS: 229 13:26:49 -245.320908 5.950874 BFGS: 230 13:26:50 -245.639391 5.909046 BFGS: 231 13:26:51 -245.952166 5.863305 BFGS: 232 13:26:51 -246.266679 5.825947 BFGS: 233 13:26:52 -246.579658 5.791404 BFGS: 234 13:26:53 -246.891228 5.759180 BFGS: 235 13:26:54 -247.201495 5.728554 BFGS: 236 13:26:55 -247.510507 5.698211 BFGS: 237 13:26:56 -247.818189 5.665864 BFGS: 238 13:26:57 -248.111359 5.618471 BFGS: 239 13:26:58 -248.397609 5.558423 BFGS: 240 13:26:59 -248.697623 5.491846 BFGS: 241 13:27:00 -248.992917 5.398313 BFGS: 242 13:27:01 -249.275905 5.265664 BFGS: 243 13:27:02 -249.544316 5.089185 BFGS: 244 13:27:03 -249.819014 4.884314 BFGS: 245 13:27:04 -250.077551 4.638981 BFGS: 246 13:27:05 -250.318147 4.377625 BFGS: 247 13:27:06 -250.555911 4.118035 BFGS: 248 13:27:07 -250.778067 3.860792 BFGS: 249 13:27:08 -250.981411 3.609288 BFGS: 250 13:27:09 -251.175516 3.371537 BFGS: 251 13:27:10 -251.370518 3.154774 BFGS: 252 13:27:11 -251.551593 2.950414 BFGS: 253 13:27:12 -251.720213 2.758998 BFGS: 254 13:27:13 -251.874320 2.577894 BFGS: 255 13:27:14 -251.981452 2.391147 BFGS: 256 13:27:15 -252.107601 2.228734 BFGS: 257 13:27:16 -252.221003 2.076355 BFGS: 258 13:27:16 -252.322639 2.151512 BFGS: 259 13:27:17 -252.413624 2.292053 BFGS: 260 13:27:18 -252.457699 2.455383 BFGS: 261 13:27:19 -252.530172 2.578689 BFGS: 262 13:27:19 -252.584311 2.699741 BFGS: 263 13:27:20 -252.643615 2.801447 BFGS: 264 13:27:21 -252.698134 2.892387 BFGS: 265 13:27:22 -252.748895 2.972581 BFGS: 266 13:27:23 -252.796824 3.041780 BFGS: 267 13:27:23 -252.842747 3.099832 BFGS: 268 13:27:24 -252.887374 3.146857 BFGS: 269 13:27:25 -252.931294 3.183345 BFGS: 270 13:27:26 -252.974967 3.210186 BFGS: 271 13:27:26 -253.018724 3.228621 BFGS: 272 13:27:27 -253.062772 3.240109 BFGS: 273 13:27:28 -253.106596 3.247641 BFGS: 274 13:27:29 -253.151430 3.248839 BFGS: 275 13:27:30 -253.195428 3.131437 BFGS: 276 13:27:30 -253.242159 3.149333 BFGS: 277 13:27:31 -253.288731 3.158861 BFGS: 278 13:27:32 -253.334902 3.163854 BFGS: 279 13:27:33 -253.379030 3.168855 BFGS: 280 13:27:33 -253.424302 3.169806 BFGS: 281 13:27:34 -253.468792 3.170111 BFGS: 282 13:27:35 -253.512361 3.170024 BFGS: 283 13:27:36 -253.554889 3.169596 BFGS: 284 13:27:36 -253.596283 3.168742 BFGS: 285 13:27:37 -253.636470 3.167277 BFGS: 286 13:27:38 -253.675405 3.164952 BFGS: 287 13:27:39 -253.713068 3.161464 BFGS: 288 13:27:39 -253.749465 3.156483 BFGS: 289 13:27:40 -253.784626 3.149661 BFGS: 290 13:27:41 -253.818611 3.140661 BFGS: 291 13:27:42 -253.851504 3.129184 BFGS: 292 13:27:42 -253.878284 3.120848 BFGS: 293 13:27:43 -253.909320 3.104036 BFGS: 294 13:27:44 -253.939628 3.084494 BFGS: 295 13:27:45 -253.969370 3.062415 BFGS: 296 13:27:46 -253.998706 3.038179 BFGS: 297 13:27:46 -254.027785 3.012320 BFGS: 298 13:27:47 -254.056737 2.985479 BFGS: 299 13:27:48 -254.085663 2.958337 BFGS: 300 13:27:48 -254.114639 2.931540 BFGS: 301 13:27:49 -254.130188 2.917821 BFGS: 302 13:27:50 -254.144374 2.906397 BFGS: 303 13:27:51 -254.173552 2.883484 BFGS: 304 13:27:52 -254.202886 2.862446 BFGS: 305 13:27:53 -254.232382 2.843360 BFGS: 306 13:27:54 -254.260995 2.923103 BFGS: 307 13:27:54 -254.286391 2.909815 BFGS: 308 13:27:55 -254.311990 2.897737 BFGS: 309 13:27:56 -254.331399 3.032875 BFGS: 310 13:27:57 -254.355863 3.027361 BFGS: 311 13:27:58 -254.379885 3.022321 BFGS: 312 13:27:59 -254.403682 3.017963 BFGS: 313 13:28:00 -254.423848 3.034106 BFGS: 314 13:28:01 -254.448056 3.028095 BFGS: 315 13:28:01 -254.472573 3.023087 BFGS: 316 13:28:02 -254.484888 3.026695 BFGS: 317 13:28:03 -254.509839 3.023497 BFGS: 318 13:28:04 -254.493911 3.044811 BFGS: 319 13:28:05 -254.519048 3.042954 BFGS: 320 13:28:05 -254.532040 3.048257 BFGS: 321 13:28:06 -254.557105 3.047524 BFGS: 322 13:28:07 -254.582077 3.047252 BFGS: 323 13:28:08 -254.606925 3.047374 BFGS: 324 13:28:08 -254.631622 3.047830 BFGS: 325 13:28:09 -254.656141 3.048564 BFGS: 326 13:28:10 -254.680459 3.049527 BFGS: 327 13:28:11 -254.704555 3.050675 BFGS: 328 13:28:11 -254.728407 3.051966 BFGS: 329 13:28:12 -254.751996 3.053361 BFGS: 330 13:28:13 -254.775304 3.054824 BFGS: 331 13:28:13 -254.798314 3.056321 BFGS: 332 13:28:14 -254.821010 3.057818 BFGS: 333 13:28:15 -254.843379 3.059283 BFGS: 334 13:28:15 -254.865409 3.060683 BFGS: 335 13:28:16 -254.887091 3.061983 BFGS: 336 13:28:17 -254.908419 3.063147 BFGS: 337 13:28:17 -254.934079 3.063149 BFGS: 338 13:28:18 -254.954785 3.063919 BFGS: 339 13:28:19 -254.975236 3.064387 BFGS: 340 13:28:19 -255.015556 3.060619 BFGS: 341 13:28:20 -255.036057 3.060230 BFGS: 342 13:28:21 -255.060310 3.058532 BFGS: 343 13:28:22 -255.080842 3.056837 BFGS: 344 13:28:23 -255.101599 3.054132 BFGS: 345 13:28:24 -255.123015 3.049923 BFGS: 346 13:28:25 -255.146034 3.043144 BFGS: 347 13:28:26 -255.169581 3.017450 BFGS: 348 13:28:28 -255.192342 3.004795 BFGS: 349 13:28:29 -255.245149 2.971409 BFGS: 350 13:28:30 -255.266665 2.960802 BFGS: 351 13:28:30 -255.286119 2.954043 BFGS: 352 13:28:31 -255.304446 2.948852 BFGS: 353 13:28:33 -255.322141 2.944186 BFGS: 354 13:28:34 -255.339447 2.939524 BFGS: 355 13:28:35 -255.356556 2.934562 BFGS: 356 13:28:36 -255.373666 2.929092 BFGS: 357 13:28:37 -255.390999 2.922930 BFGS: 358 13:28:38 -255.408832 2.915877 BFGS: 359 13:28:39 -255.427529 2.907661 BFGS: 360 13:28:40 -255.447613 2.897859 BFGS: 361 13:28:41 -255.469926 2.885713 BFGS: 362 13:28:42 -255.496049 2.869599 BFGS: 363 13:28:43 -255.527433 2.845449 BFGS: 364 13:28:44 -255.572898 2.797218 BFGS: 365 13:28:45 -255.601717 2.773416 BFGS: 366 13:28:46 -255.609774 2.766922 BFGS: 367 13:28:47 -255.625146 2.762298 BFGS: 368 13:28:48 -255.639999 2.758701 BFGS: 369 13:28:49 -255.652817 2.756301 BFGS: 370 13:28:50 -255.664707 2.754129 BFGS: 371 13:28:51 -255.679186 2.751457 BFGS: 372 13:28:53 -255.689303 2.749801 BFGS: 373 13:28:54 -255.699261 2.747512 BFGS: 374 13:28:55 -255.708055 2.745311 BFGS: 375 13:28:56 -255.716251 2.742922 BFGS: 376 13:28:57 -255.717556 2.741637 BFGS: 377 13:28:58 -255.724778 2.739385 BFGS: 378 13:28:59 -255.731308 2.736778 BFGS: 379 13:29:00 -255.737378 2.733801 BFGS: 380 13:29:01 -255.743011 2.730477 BFGS: 381 13:29:02 -255.748415 2.726773 BFGS: 382 13:29:03 -255.753237 2.722788 BFGS: 383 13:29:04 -255.757685 2.718425 BFGS: 384 13:29:05 -255.761777 2.713654 BFGS: 385 13:29:06 -255.733778 2.713513 BFGS: 386 13:29:07 -255.732123 2.711525 BFGS: 387 13:29:09 -255.735222 2.708148 BFGS: 388 13:29:10 -255.738041 2.703525 BFGS: 389 13:29:11 -255.741240 2.696807 BFGS: 390 13:29:12 -255.743857 2.688061 BFGS: 391 13:29:13 -255.745893 2.681098 BFGS: 392 13:29:15 -255.748010 2.673952 BFGS: 393 13:29:16 -255.749754 2.672282 BFGS: 394 13:29:17 -255.750992 2.674291 BFGS: 395 13:29:18 -255.752036 2.678717 BFGS: 396 13:29:19 -255.752788 2.683725 BFGS: 397 13:29:21 -255.753739 2.687742 BFGS: 398 13:29:22 -255.754712 2.688361 BFGS: 399 13:29:23 -255.755302 2.683885 BFGS: 400 13:29:24 -255.755769 2.676745 BFGS: 401 13:29:25 -255.755989 2.669646 BFGS: 402 13:29:27 -255.756142 2.662907 BFGS: 403 13:29:28 -255.756218 2.659469 BFGS: 404 13:29:29 -255.756260 2.657481 BFGS: 405 13:29:31 -255.756278 2.657007 BFGS: 406 13:29:32 -255.756286 2.656822 BFGS: 407 13:29:33 -255.756287 2.656885 BFGS: 408 13:29:34 -255.756292 2.657212 BFGS: 409 13:29:35 -255.756296 2.657342 BFGS: 410 13:29:36 -255.756311 2.657595 BFGS: 411 13:29:37 -255.756345 2.657834 BFGS: 412 13:29:38 -255.756437 2.658142 BFGS: 413 13:29:40 -255.756672 2.658529 BFGS: 414 13:29:41 -255.757293 2.659089 BFGS: 415 13:29:42 -255.758913 2.659980 BFGS: 416 13:29:43 -255.763160 2.661573 BFGS: 417 13:29:44 -255.774275 2.664708 BFGS: 418 13:29:45 -255.838990 2.665109 BFGS: 419 13:29:46 -255.884431 2.657984 BFGS: 420 13:29:47 -255.993772 2.660459 BFGS: 421 13:29:48 -256.197644 2.672826 BFGS: 422 13:29:50 -256.406638 2.680812 BFGS: 423 13:29:51 -256.625883 2.681519 BFGS: 424 13:29:52 -256.845733 2.676370 BFGS: 425 13:29:53 -257.072751 2.666337 BFGS: 426 13:29:54 -257.295115 2.654288 BFGS: 427 13:29:55 -257.520545 2.573115 BFGS: 428 13:29:56 -257.742453 2.559343 BFGS: 429 13:29:57 -257.979289 2.541777 BFGS: 430 13:29:58 -258.254515 2.509775 BFGS: 431 13:30:00 -258.490453 2.536853 BFGS: 432 13:30:01 -258.716437 2.558707 BFGS: 433 13:30:02 -258.943100 2.573709 BFGS: 434 13:30:03 -259.170127 2.583787 BFGS: 435 13:30:04 -259.397321 2.590964 BFGS: 436 13:30:05 -259.625826 2.597953 BFGS: 437 13:30:06 -259.911880 2.657229 BFGS: 438 13:30:07 -260.174914 2.688381 BFGS: 439 13:30:08 -260.426766 2.726017 BFGS: 440 13:30:09 -260.684662 2.775227 BFGS: 441 13:30:10 -260.981272 2.848621 BFGS: 442 13:30:11 -261.201501 2.924650 BFGS: 443 13:30:12 -261.443832 3.028522 BFGS: 444 13:30:13 -261.685525 3.157346 BFGS: 445 13:30:14 -261.922236 3.323271 BFGS: 446 13:30:15 -262.190559 3.552020 BFGS: 447 13:30:17 -262.485914 3.886430 BFGS: 448 13:30:18 -262.784069 4.081928 BFGS: 449 13:30:19 -263.095617 3.922140 BFGS: 450 13:30:20 -263.465205 3.131952 BFGS: 451 13:30:21 -264.114797 1.835748 BFGS: 452 13:30:22 -264.553768 1.284007 BFGS: 453 13:30:23 -264.681289 0.856560 BFGS: 454 13:30:24 -264.765065 0.705849 BFGS: 455 13:30:25 -264.806807 0.809948 BFGS: 456 13:30:26 -264.842215 0.884985 BFGS: 457 13:30:27 -264.872497 0.930620 BFGS: 458 13:30:28 -264.903624 1.360397 BFGS: 459 13:30:29 -264.937330 1.606469 BFGS: 460 13:30:30 -264.972973 1.744201 BFGS: 461 13:30:31 -265.009867 1.822874 BFGS: 462 13:30:31 -265.047556 1.868028 BFGS: 463 13:30:32 -265.085758 1.892723 BFGS: 464 13:30:33 -265.124286 1.903958 BFGS: 465 13:30:33 -265.163007 1.905725 BFGS: 466 13:30:34 -265.201817 1.900453 BFGS: 467 13:30:35 -265.240626 1.889709 BFGS: 468 13:30:36 -265.279356 1.874567 BFGS: 469 13:30:36 -265.317933 1.855796 BFGS: 470 13:30:37 -265.356291 1.833974 BFGS: 471 13:30:38 -265.394363 1.809553 BFGS: 472 13:30:39 -265.432026 1.782945 BFGS: 473 13:30:39 -265.469380 1.753573 BFGS: 474 13:30:40 -265.506257 1.722434 BFGS: 475 13:30:41 -265.542619 1.690137 BFGS: 476 13:30:42 -265.578429 1.656809 BFGS: 477 13:30:43 -265.613085 1.636088 BFGS: 478 13:30:44 -265.652226 1.613669 BFGS: 479 13:30:44 -265.689894 1.574708 BFGS: 480 13:30:45 -265.725975 1.526513 BFGS: 481 13:30:46 -265.760498 1.473687 BFGS: 482 13:30:47 -265.793520 1.418916 BFGS: 483 13:30:48 -265.825103 1.363649 BFGS: 484 13:30:49 -265.855305 1.308623 BFGS: 485 13:30:49 -265.884179 1.254194 BFGS: 486 13:30:50 -265.911773 1.200522 BFGS: 487 13:30:51 -265.938130 1.147666 BFGS: 488 13:30:52 -265.963289 1.095642 BFGS: 489 13:30:53 -265.987285 1.044444 BFGS: 490 13:30:54 -266.010151 0.994060 BFGS: 491 13:30:55 -266.031916 0.944473 BFGS: 492 13:30:56 -266.052607 0.895667 BFGS: 493 13:30:57 -266.072250 0.847628 BFGS: 494 13:30:57 -266.090868 0.800341 BFGS: 495 13:30:58 -266.108483 0.753797 BFGS: 496 13:30:59 -266.125115 0.707983 BFGS: 497 13:31:00 -266.140784 0.662891 BFGS: 498 13:31:01 -266.155508 0.618515 BFGS: 499 13:31:02 -266.169304 0.574847 BFGS: 500 13:31:02 -266.182187 0.531885 BFGS: 501 13:31:03 -266.194174 0.489625 BFGS: 502 13:31:04 -266.205277 0.448067 BFGS: 503 13:31:05 -266.215511 0.407213 BFGS: 504 13:31:06 -266.224888 0.367069 BFGS: 505 13:31:06 -266.233421 0.327643 BFGS: 506 13:31:07 -266.241121 0.288948 BFGS: 507 13:31:08 -266.248000 0.251002 BFGS: 508 13:31:08 -266.254069 0.213832 BFGS: 509 13:31:09 -266.259339 0.177474 BFGS: 510 13:31:10 -266.263820 0.141980 BFGS: 511 13:31:10 -266.267523 0.107427 BFGS: 512 13:31:11 -266.270460 0.073929 BFGS: 513 13:31:11 -266.272643 0.041676 BFGS: 514 13:31:12 -266.274085 0.020964 BFGS: 515 13:31:13 -266.274807 0.027977 BFGS: 516 13:31:13 -266.274924 0.029423 BFGS: 517 13:31:14 -266.274954 0.027232 BFGS: 518 13:31:15 -266.275061 0.010960 BFGS: 519 13:31:15 -266.275085 0.002751 BFGS: 520 13:31:16 -266.275090 0.000938 BFGS: 521 13:31:16 -266.275090 0.000430 BFGS: 522 13:31:17 -266.275090 0.000154 BFGS: 523 13:31:17 -266.275090 0.000043 BFGS: 524 13:31:18 -266.275090 0.000031 BFGS: 525 13:31:19 -266.275090 0.000015 BFGS: 526 13:31:19 -266.275090 0.000004 BFGS: 527 13:31:20 -266.275090 0.000001 BFGS: 528 13:31:20 -266.275090 0.000000 BFGS: 529 13:31:21 -266.275090 0.000000 BFGS: 530 13:31:22 -266.275090 0.000000 BFGS: 531 13:31:22 -266.275090 0.000000 BFGS: 532 13:31:23 -266.275090 0.000000 Minimization converged after 532 steps. Maximum force component: 5.90606904376704e-09 eV/Angstrom Maximum stress component: 1.2437720936994826e-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 = [[6.52087249e-33 0.00000000e+00 2.55481229e-32] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [7.97770486e-01 2.02229514e-01 5.26312481e-01] [7.97770486e-01 5.95540972e-01 5.26312481e-01] [4.04459028e-01 2.02229514e-01 5.26312481e-01] [2.02229514e-01 7.97770486e-01 4.73687519e-01] [5.95540972e-01 7.97770486e-01 4.73687519e-01] [2.02229514e-01 4.04459028e-01 4.73687519e-01] [4.64437153e-01 5.35562847e-01 8.59645814e-01] [4.64437153e-01 9.28874306e-01 8.59645814e-01] [7.11256944e-02 5.35562847e-01 8.59645814e-01] [8.68896181e-01 1.31103819e-01 8.07020853e-01] [2.62207639e-01 1.31103819e-01 8.07020853e-01] [8.68896181e-01 7.37792361e-01 8.07020853e-01] [1.31103819e-01 8.68896181e-01 1.92979147e-01] [1.31103819e-01 2.62207639e-01 1.92979147e-01] [7.37792361e-01 8.68896181e-01 1.92979147e-01] [5.35562847e-01 4.64437153e-01 1.40354186e-01] [9.28874306e-01 4.64437153e-01 1.40354186e-01] [5.35562847e-01 7.11256944e-02 1.40354186e-01] [8.81084179e-01 1.18915821e-01 6.20822377e-01] [8.81084179e-01 7.62168357e-01 6.20822377e-01] [2.37831643e-01 1.18915821e-01 6.20822377e-01] [1.18915821e-01 8.81084179e-01 3.79177623e-01] [7.62168357e-01 8.81084179e-01 3.79177623e-01] [1.18915821e-01 2.37831643e-01 3.79177623e-01] [5.47750845e-01 4.52249155e-01 9.54155710e-01] [5.47750845e-01 9.55016906e-02 9.54155710e-01] [9.04498309e-01 4.52249155e-01 9.54155710e-01] [7.85582488e-01 2.14417512e-01 7.12510957e-01] [4.28835024e-01 2.14417512e-01 7.12510957e-01] [7.85582488e-01 5.71164976e-01 7.12510957e-01] [2.14417512e-01 7.85582488e-01 2.87489043e-01] [2.14417512e-01 4.28835024e-01 2.87489043e-01] [5.71164976e-01 7.85582488e-01 2.87489043e-01] [4.52249155e-01 5.47750845e-01 4.58442900e-02] [9.55016906e-02 5.47750845e-01 4.58442900e-02] [4.52249155e-01 9.04498309e-01 4.58442900e-02] [0.00000000e+00 0.00000000e+00 7.01836729e-02] [1.00000000e+00 1.00000000e+00 9.29816327e-01] [6.66666667e-01 3.33333333e-01 4.03517006e-01] [6.66666667e-01 3.33333333e-01 2.63149660e-01] [3.33333333e-01 6.66666667e-01 7.36850340e-01] [3.33333333e-01 6.66666667e-01 5.96482994e-01]] cellpar = Cell([[5.296133632716929, 2.1739684463100277e-17, 3.7439495036434567e-17], [-2.6480668163584644, 4.586586267770071, 8.096643126802492e-17], [4.1841309338868473e-17, 1.0174906340654392e-15, 18.13959862419886]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-7.39556269e-10 4.26983011e-10 5.18711247e-10] [-2.80372854e-26 -8.53966021e-10 5.18711247e-10] [ 7.39556269e-10 4.26983011e-10 5.18711247e-10] [ 7.39556269e-10 -4.26983011e-10 -5.18711247e-10] [-7.39556269e-10 -4.26983011e-10 -5.18711247e-10] [ 2.80372854e-26 8.53966021e-10 -5.18711247e-10] [-7.39556269e-10 4.26983011e-10 5.18711247e-10] [-9.64882082e-26 -8.53966021e-10 5.18711247e-10] [ 7.39556269e-10 4.26983011e-10 5.18711247e-10] [ 7.39556269e-10 -4.26983011e-10 -5.18711247e-10] [-7.39556269e-10 -4.26983011e-10 -5.18711247e-10] [ 3.03283361e-25 8.53966021e-10 -5.18711247e-10] [-7.39556269e-10 4.26983011e-10 5.18711247e-10] [ 4.04136375e-26 -8.53966021e-10 5.18711247e-10] [ 7.39556269e-10 4.26983011e-10 5.18711247e-10] [ 7.39556269e-10 -4.26983011e-10 -5.18711247e-10] [-7.39556269e-10 -4.26983011e-10 -5.18711247e-10] [-4.04136375e-26 8.53966021e-10 -5.18711247e-10] [ 5.11480583e-09 -2.95303452e-09 -2.08541996e-09] [-1.81730002e-24 5.90606904e-09 -2.08541996e-09] [-5.11480583e-09 -2.95303452e-09 -2.08541996e-09] [-5.11480583e-09 2.95303452e-09 2.08541996e-09] [ 5.11480583e-09 2.95303452e-09 2.08541996e-09] [ 7.10546178e-25 -5.90606904e-09 2.08541996e-09] [ 5.11480583e-09 -2.95303452e-09 -2.08541996e-09] [-1.53772679e-24 5.90606904e-09 -2.08541996e-09] [-5.11480583e-09 -2.95303452e-09 -2.08541996e-09] [-5.11480583e-09 2.95303452e-09 2.08541996e-09] [ 5.11480583e-09 2.95303452e-09 2.08541996e-09] [ 2.36490740e-24 -5.90606904e-09 2.08541996e-09] [ 5.11480583e-09 -2.95303452e-09 -2.08541996e-09] [ 1.16634435e-25 5.90606904e-09 -2.08541996e-09] [-5.11480583e-09 -2.95303452e-09 -2.08541996e-09] [-5.11480583e-09 2.95303452e-09 2.08541996e-09] [ 5.11480583e-09 2.95303452e-09 2.08541996e-09] [ 1.25815356e-24 -5.90606904e-09 2.08541996e-09] [ 5.50080230e-27 1.31935765e-25 2.35258042e-09] [-5.50080230e-27 -1.31935765e-25 -2.35258042e-09] [ 5.53422560e-27 1.31890739e-25 2.35258042e-09] [-5.57879000e-27 -1.31890739e-25 -2.35258042e-09] [ 5.50080230e-27 1.31935765e-25 2.35258042e-09] [-5.50080230e-27 -1.31935765e-25 -2.35258042e-09]] stress = [ 1.24377209e-10 1.24377209e-10 -3.95705247e-11 -6.09168679e-27 1.45923901e-30 1.34286164e-27] energy per atom = -5.885318439249643 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0